A0A077YV57_TRITR Loading...

CAP domain containing protein

AlphaFold DB , UniProt , Accession A0A077YV57, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 647 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
1M38.6Very low75.5Confident246 Ų24662.5 Ų62.5100%1.21233%0.332SS*.  0130.90-114.2171.1-76.500107.2
2M59.3Low76.5Confident49 Ų4959.3 Ų59.324%0.24131%0.314CS..  trans-81.7126.2177.3-166.1176.5-74.400108Q4 F7 W29 C115 R117M2-Q4 PolarHBondContact O-N 3.42Å; M2-Q4 VanDerWaalsContact O-N 3.16Å; M2-F7 HydrophobicContact CE-CE2 4.31Å; M2-F7 HydrophobicContact CG-CD2 3.73Å; M2-F7 HydrophobicContact CG-CE2 3.32Å; M2-F7 HydrophobicContact CG-CZ 4.45Å; M2-F7 HydrophobicContact SD-CD2 3.9Å; M2-F7 HydrophobicContact SD-CE2 3.35Å; M2-F7 WeakPolarHBondContact SD-CE2 3.37Å; M2-F7 HydrophobicContact SD-CZ 4.07Å; M2-W29 HydrophobicContact SD-CH2 4.12Å; M2-C115 VanDerWaalsContact SD-C 3.58Å; M2-C115 HydrophobicContact SD-CB 3.86Å; M2-C115 VanDerWaalsContact SD-O 3.41Å; M2-R117 HydrophobicContact CE-CB 3.45Å; M2-R117 VanDerWaalsContact CE-CB 3.45Å; M2-R117 HydrophobicContact CE-CG 3.38Å
3D71.5Confident77.6Confident70 Ų7059.7 Ų59.737%0.37432%0.317SS..  trans-80.798.3-179.4-166.3-33.6000109A5 D6 F7D3-A5 PolarHBondContact O-N 3.41Å; D3-A5 WeakPolarHBondContact OD1-CB 3.46Å; D3-A5 PolarHBondContact OD1-N 3.33Å; D3-A5 VanDerWaalsContact OD1-N 3.12Å; D3-D6 HydrophobicContact CB-CB 3.81Å; D3-D6 WeakPolarHBondContact CB-OD2 3.43Å; D3-D6 VanDerWaalsContact CG-CG 3.43Å; D3-D6 PolarHBondContact O-N 2.76Å; D3-D6 PolarHBondContact OD1-N 3.21Å; D3-F7 WeakPolarHBondContact O-CD2 3.43Å; D3-F7 PolarHBondContact O-N 3.36Å; D3-F7 VanDerWaalsContact O-N 3.12Å
4Q82.1Confident78.9Confident92 Ų9255.4 Ų55.443%0.4329%0.294SS..Hα-helixtrans-60.5-36.1-178-61.2178.7-8.500111M2 F7 L8 W29M2-Q4 PolarHBondContact O-N 3.42Å; M2-Q4 VanDerWaalsContact O-N 3.16Å; Q4-F7 PolarHBondContact O-N 2.96Å; Q4-L8 PolarHBondContact O-N 3.39Å; Q4-W29 HydrophobicContact CB-CD2 3.93Å; Q4-W29 HydrophobicContact CB-CE3 3.87Å; Q4-W29 HydrophobicContact CB-CG 4.31Å; Q4-W29 HydrophobicContact CB-CZ3 4.23Å; Q4-W29 HydrophobicContact CG-CD2 3.78Å; Q4-W29 HydrophobicContact CG-CE3 4.05Å; Q4-W29 HydrophobicContact CG-CG 4.25Å; Q4-W29 HydrophobicContact CG-CH2 4.11Å; Q4-W29 HydrophobicContact CG-CZ2 3.89Å; Q4-W29 HydrophobicContact CG-CZ3 4.21Å
5A65.6Low80Confident16 Ų1651.7 Ų51.713%0.13228%0.275CS..Hα-helixtrans-71.2-41.3179.700000111.3D3 F7 L8 S9 M189 D193D3-A5 PolarHBondContact O-N 3.41Å; D3-A5 WeakPolarHBondContact OD1-CB 3.46Å; D3-A5 PolarHBondContact OD1-N 3.33Å; D3-A5 VanDerWaalsContact OD1-N 3.12Å; A5-F7 VanDerWaalsContact C-N 3.29Å; A5-F7 PolarHBondContact O-N 3.13Å; A5-L8 PolarHBondContact O-N 3.21Å; A5-S9 VanDerWaalsContact O-CB 3.29Å; A5-S9 WeakPolarHBondContact O-CB 2.96Å; A5-S9 PolarHBondContact O-N 3.16Å; A5-M189 HydrophobicContact CB-CB 4.49Å; A5-M189 HydrophobicContact CB-CG 3.68Å; A5-D193 WeakPolarHBondContact CB-OD2 3.4Å
6D80.5Confident80.8Confident78 Ų7848.9 Ų48.942%0.41726%0.261SS..Hα-helixtrans-58-43.8172.4-78.4-12.2000111.1D3 K10 V67D3-D6 HydrophobicContact CB-CB 3.81Å; D3-D6 WeakPolarHBondContact CB-OD2 3.43Å; D3-D6 VanDerWaalsContact CG-CG 3.43Å; D3-D6 PolarHBondContact O-N 2.76Å; D3-D6 PolarHBondContact OD1-N 3.21Å; D6-K10 WeakPolarHBondContact O-CB 2.98Å; D6-K10 PolarHBondContact O-N 2.04Å; D6-V67 HydrophobicContact CB-CB 4.05Å; D6-V67 HydrophobicContact CB-CG1 4.1Å; D6-V67 HydrophobicContact CB-CG2 4.05Å
7F87.8Confident81.7Confident0 Ų050.6 Ų50.60%026%0.263CS..Hα-helixtrans-61.1-48.7177.5-93.6-71.7000111.5M2 D3 Q4 A5 H11 W29 V67 L71 F113 C115 T126M2-F7 HydrophobicContact CE-CE2 4.31Å; M2-F7 HydrophobicContact CG-CD2 3.73Å; M2-F7 HydrophobicContact CG-CE2 3.32Å; M2-F7 HydrophobicContact CG-CZ 4.45Å; M2-F7 HydrophobicContact SD-CD2 3.9Å; M2-F7 HydrophobicContact SD-CE2 3.35Å; M2-F7 WeakPolarHBondContact SD-CE2 3.37Å; M2-F7 HydrophobicContact SD-CZ 4.07Å; D3-F7 WeakPolarHBondContact O-CD2 3.43Å; D3-F7 PolarHBondContact O-N 3.36Å; D3-F7 VanDerWaalsContact O-N 3.12Å; Q4-F7 PolarHBondContact O-N 2.96Å; A5-F7 VanDerWaalsContact C-N 3.29Å; A5-F7 PolarHBondContact O-N 3.13Å; F7-H11 AromaticContact CD1-CE1 3.77Å; F7-H11 WeakPolarHBondContact O-CB 3.31Å; F7-H11 PolarHBondContact O-N 3.46Å; F7-H11 PolarHBondContact O-ND1 3.43Å; F7-W29 HydrophobicContact CB-CZ3 4.07Å; F7-W29 HydrophobicContact CD2-CZ3 4.46Å; F7-W29 HydrophobicContact CG-CZ3 4.41Å; F7-V67 HydrophobicContact CB-CG1 4.27Å; F7-V67 HydrophobicContact CD1-CG1 3.65Å; F7-V67 HydrophobicContact CD2-CB 4.47Å; F7-V67 HydrophobicContact CD2-CG1 3.95Å; F7-V67 HydrophobicContact CD2-CG2 3.66Å; F7-V67 HydrophobicContact CE1-CG1 3.89Å; F7-V67 HydrophobicContact CE2-CB 4.34Å; F7-V67 HydrophobicContact CE2-CG1 4.13Å; F7-V67 HydrophobicContact CE2-CG2 3.43Å; F7-V67 VanDerWaalsContact CE2-CG2 3.43Å; F7-V67 HydrophobicContact CG-CG1 3.7Å; F7-V67 HydrophobicContact CG-CG2 4.3Å; F7-V67 HydrophobicContact CZ-CB 4.47Å; F7-V67 HydrophobicContact CZ-CG1 4.13Å; F7-V67 HydrophobicContact CZ-CG2 3.93Å; F7-L71 HydrophobicContact CD1-CD1 4.21Å; F7-F113 HydrophobicContact CB-CE2 4.1Å; F7-F113 HydrophobicContact CB-CZ 4.04Å; F7-C115 HydrophobicContact CD1-CB 4.19Å; F7-C115 VanDerWaalsContact CD1-SG 3.56Å; F7-C115 HydrophobicContact CD2-CB 4.38Å; F7-C115 HydrophobicContact CE1-CB 4.04Å; F7-C115 HydrophobicContact CE2-CB 4.25Å; F7-C115 HydrophobicContact CG-CB 4.35Å; F7-C115 HydrophobicContact CZ-CB 4.06Å; F7-T126 HydrophobicContact CE1-CG2 4.15Å; F7-T126 HydrophobicContact CZ-CG2 3.79Å
8L82.5Confident82.3Confident26 Ų2648.3 Ų48.314%0.13625%0.252CS..Hα-helixtrans-62.6-51.5-179175.962.9000111.4Q4 A5 K10 H11 N12 M26 F113Q4-L8 PolarHBondContact O-N 3.39Å; A5-L8 PolarHBondContact O-N 3.21Å; L8-K10 VanDerWaalsContact C-N 3.35Å; L8-K10 PolarHBondContact O-N 2.89Å; L8-H11 PolarHBondContact O-N 3.17Å; L8-N12 PolarHBondContact O-N 3.14Å; L8-M26 HydrophobicContact CD1-CB 3.78Å; L8-M26 WeakPolarHBondContact CD1-O 3.43Å; L8-F113 HydrophobicContact CB-CE1 4.23Å; L8-F113 HydrophobicContact CB-CZ 4.31Å; L8-F113 HydrophobicContact CD1-CE1 3.78Å
9S79.1Confident82.7Confident84 Ų8450.7 Ų50.759%0.58726%0.261SS*.Hα-helixtrans-59.7-46.7-179.7-172.50000111A5 N12 D13A5-S9 VanDerWaalsContact O-CB 3.29Å; A5-S9 WeakPolarHBondContact O-CB 2.96Å; A5-S9 PolarHBondContact O-N 3.16Å; S9-N12 PolarHBondContact O-N 3.33Å; S9-D13 PolarHBondContact O-N 2.93Å
10K91Very high83.1Confident27 Ų2748.2 Ų48.212%0.11725%0.248CC..Hα-helixtrans-74.5-32.4-174.9-170.367.4-175.4174.50113.1D6 L8 N12 D13 I14 V67 L71 E72D6-K10 WeakPolarHBondContact O-CB 2.98Å; D6-K10 PolarHBondContact O-N 2.04Å; L8-K10 VanDerWaalsContact C-N 3.35Å; L8-K10 PolarHBondContact O-N 2.89Å; K10-N12 VanDerWaalsContact C-N 3.34Å; K10-D13 HydrophobicContact CD-CB 4.5Å; K10-D13 IonicContact NZ-OD2 3.35Å; K10-D13 PolarHBondContact NZ-OD2 2.81Å; K10-I14 HydrophobicContact CG-CD1 4.41Å; K10-I14 WeakPolarHBondContact O-CG1 3.46Å; K10-I14 PolarHBondContact O-N 3.09Å; K10-V67 HydrophobicContact CB-CG1 4.42Å; K10-L71 HydrophobicContact CB-CD1 3.61Å; K10-L71 HydrophobicContact CG-CB 3.99Å; K10-L71 HydrophobicContact CG-CD1 3.56Å; K10-L71 HydrophobicContact CG-CG 4.4Å; K10-E72 VanDerWaalsContact CE-OE1 3.27Å; K10-E72 WeakPolarHBondContact CE-OE1 3.18Å; K10-E72 IonicContact NZ-OE1 3.53Å; K10-E72 PolarHBondContact NZ-OE1 3.08Å
11H92.6Very high83.3Confident0 Ų045.9 Ų45.90%024%0.237CC..Hα-helixtrans-58.2-49.2169.7-87.782.5000110.8F7 L8 I14 R15 M26 L71 F113 Y130F7-H11 AromaticContact CD1-CE1 3.77Å; F7-H11 WeakPolarHBondContact O-CB 3.31Å; F7-H11 PolarHBondContact O-N 3.46Å; F7-H11 PolarHBondContact O-ND1 3.43Å; L8-H11 PolarHBondContact O-N 3.17Å; H11-I14 PolarHBondContact O-N 3.28Å; H11-R15 WeakPolarHBondContact O-CB 3.47Å; H11-R15 WeakPolarHBondContact O-CD 3.35Å; H11-R15 WeakPolarHBondContact O-CG 3.24Å; H11-R15 PolarHBondContact O-N 2.69Å; H11-M26 HydrophobicContact CB-CG 4.13Å; H11-L71 VanDerWaalsContact CE1-CD2 3.47Å; H11-L71 WeakPolarHBondContact CE1-CD2 3.48Å; H11-F113 HydrophobicContact CB-CZ 4.48Å; H11-F113 AromaticContact CE1-CE2 3.39Å; H11-F113 WeakPolarHBondContact CE1-CE2 3.43Å; H11-F113 AromaticContact ND1-CE2 3.49Å; H11-F113 WeakPolarHBondContact ND1-CE2 3.5Å; H11-F113 AromaticContact ND1-CZ 3.66Å; H11-F113 AromaticContact NE2-CE2 3.95Å; H11-Y130 AromaticContact CD2-CE1 3.96Å; H11-Y130 AromaticContact NE2-CE1 3.68Å; H11-Y130 AromaticContact NE2-CZ 3.69Å; H11-Y130 PolarHBondContact NE2-OH 2.94Å
12N88.1Confident85.5Confident23 Ų2335.4 Ų35.412%0.12319%0.186CC..Hα-helixtrans-66.1-42.3-179.2-74.4-24.5000112.1L8 S9 K10 I14 R15 G16 M26 L164L8-N12 PolarHBondContact O-N 3.14Å; S9-N12 PolarHBondContact O-N 3.33Å; K10-N12 VanDerWaalsContact C-N 3.34Å; N12-I14 PolarHBondContact O-N 2.9Å; N12-R15 PolarHBondContact O-N 3.02Å; N12-G16 PolarHBondContact O-N 3.48Å; N12-M26 PolarHBondContact ND2-O 3.29Å; N12-M26 WeakPolarHBondContact OD1-CB 3.48Å; N12-M26 PolarHBondContact OD1-N 3.25Å; N12-L164 HydrophobicContact CB-CD1 3.77Å
13D90.5Very high87.1Confident65 Ų6533.1 Ų33.135%0.34817%0.174SC..Hα-helixtrans-51.4-55.1172169.843.1000111.2S9 K10 R15 G16 R17S9-D13 PolarHBondContact O-N 2.93Å; K10-D13 HydrophobicContact CD-CB 4.5Å; K10-D13 IonicContact NZ-OD2 3.35Å; K10-D13 PolarHBondContact NZ-OD2 2.81Å; D13-R15 PolarHBondContact O-N 2.96Å; D13-G16 PolarHBondContact O-N 3.19Å; D13-R17 WeakPolarHBondContact O-CG 3.23Å; D13-R17 PolarHBondContact O-N 2.92Å; D13-R17 IonicContact OD1-NE 3.98Å; D13-R17 IonicContact OD1-NH2 2.64Å; D13-R17 IonicContact OD2-CZ 2.85Å; D13-R17 IonicContact OD2-NE 3.51Å; D13-R17 IonicContact OD2-NH2 3.76Å; D13-R17 PolarHBondContact OD2-NH2 2.8Å
14I95.9Very high87.9Confident0 Ų029.9 Ų29.90%016%0.157CC..Hα-helixtrans-66.6-40.4-177.5-64.6-173.4000112.2K10 H11 N12 G16 R17 L71 W75 M105 L106K10-I14 HydrophobicContact CG-CD1 4.41Å; K10-I14 WeakPolarHBondContact O-CG1 3.46Å; K10-I14 PolarHBondContact O-N 3.09Å; H11-I14 PolarHBondContact O-N 3.28Å; N12-I14 PolarHBondContact O-N 2.9Å; I14-G16 VanDerWaalsContact C-N 3.29Å; I14-G16 PolarHBondContact O-N 2.72Å; I14-R17 WeakPolarHBondContact O-CB 3.16Å; I14-R17 PolarHBondContact O-N 2.96Å; I14-L71 HydrophobicContact CD1-CB 3.47Å; I14-L71 VanDerWaalsContact CD1-CB 3.47Å; I14-L71 WeakPolarHBondContact CD1-O 3.35Å; I14-W75 HydrophobicContact CD1-CB 4.18Å; I14-W75 HydrophobicContact CG2-CB 3.83Å; I14-W75 HydrophobicContact CG2-CD2 4.21Å; I14-W75 HydrophobicContact CG2-CE3 3.83Å; I14-W75 HydrophobicContact CG2-CG 4.24Å; I14-M105 HydrophobicContact CB-CE 4.23Å; I14-M105 HydrophobicContact CG2-CE 3.88Å; I14-M105 HydrophobicContact CG2-SD 4.15Å; I14-L106 HydrophobicContact CG2-CD2 4.34Å
15R95.8Very high88Confident0 Ų026 Ų260%014%0.14CC..Hα-helixtrans-61.3-40.3176.7-70.9168.969.877.5-1111.1H11 N12 D13 R17 T18 I23 E24 M105 L106 W107 F108 L164H11-R15 WeakPolarHBondContact O-CB 3.47Å; H11-R15 WeakPolarHBondContact O-CD 3.35Å; H11-R15 WeakPolarHBondContact O-CG 3.24Å; H11-R15 PolarHBondContact O-N 2.69Å; N12-R15 PolarHBondContact O-N 3.02Å; D13-R15 PolarHBondContact O-N 2.96Å; R15-R17 VanDerWaalsContact C-N 3.25Å; R15-R17 PolarHBondContact O-N 3.07Å; R15-T18 WeakPolarHBondContact O-CB 3.36Å; R15-T18 WeakPolarHBondContact O-CG2 3.39Å; R15-T18 PolarHBondContact O-N 2.83Å; R15-T18 PolarHBondContact O-OG1 3.49Å; R15-I23 HydrophobicContact CB-CD1 3.77Å; R15-I23 HydrophobicContact CB-CG1 4.28Å; R15-I23 HydrophobicContact CG-CD1 4.11Å; R15-E24 VanDerWaalsContact CZ-O 3.32Å; R15-E24 PolarHBondContact NE-O 3.33Å; R15-E24 PolarHBondContact NH2-O 3.31Å; R15-M105 HydrophobicContact CG-CE 3.5Å; R15-M105 VanDerWaalsContact CG-CE 3.5Å; R15-M105 PolarHBondContact NH1-O 3.5Å; R15-L106 HydrophobicContact CG-CD2 4.42Å; R15-W107 VanDerWaalsContact CZ-O 3.22Å; R15-W107 PolarHBondContact NH1-O 3.31Å; R15-W107 PolarHBondContact NH2-O 3.04Å; R15-F108 PolarHBondContact NH2-O 3.25Å; R15-F108 VanDerWaalsContact NH2-O 3.16Å; R15-L164 HydrophobicContact CB-CD2 3.7Å
16G92.3Very high88.9Confident6 Ų625.7 Ų25.76%0.06214%0.136CC..Hα-helixtrans-63.9-28.1178.900000113.5N12 D13 I14 T18 E19N12-G16 PolarHBondContact O-N 3.48Å; D13-G16 PolarHBondContact O-N 3.19Å; I14-G16 VanDerWaalsContact C-N 3.29Å; I14-G16 PolarHBondContact O-N 2.72Å; G16-T18 PolarHBondContact O-N 2.89Å; G16-E19 PolarHBondContact O-N 3.31Å
17R95.4Very high88.5Confident79 Ų7924.9 Ų24.930%0.29813%0.134SC..THydrogen-bonded Turntrans-64.2-18.9175.9-62.7171.3-168.7-170.8-0.8114D13 I14 R15 E19 E72 W75D13-R17 WeakPolarHBondContact O-CG 3.23Å; D13-R17 PolarHBondContact O-N 2.92Å; D13-R17 IonicContact OD1-NE 3.98Å; D13-R17 IonicContact OD1-NH2 2.64Å; D13-R17 IonicContact OD2-CZ 2.85Å; D13-R17 IonicContact OD2-NE 3.51Å; D13-R17 IonicContact OD2-NH2 3.76Å; D13-R17 PolarHBondContact OD2-NH2 2.8Å; I14-R17 WeakPolarHBondContact O-CB 3.16Å; I14-R17 PolarHBondContact O-N 2.96Å; R15-R17 VanDerWaalsContact C-N 3.25Å; R15-R17 PolarHBondContact O-N 3.07Å; R17-E19 PolarHBondContact O-N 3.25Å; R17-E72 IonicContact CZ-OE1 3.2Å; R17-E72 VanDerWaalsContact CZ-OE1 3.26Å; R17-E72 IonicContact CZ-OE2 3.65Å; R17-E72 VanDerWaalsContact NH1-CD 3.27Å; R17-E72 IonicContact NH1-OE1 2.96Å; R17-E72 PolarHBondContact NH1-OE1 2.88Å; R17-E72 IonicContact NH1-OE2 2.81Å; R17-E72 PolarHBondContact NH1-OE2 3.39Å; R17-E72 IonicContact NH2-OE1 2.72Å; R17-E72 PolarHBondContact NH2-OE1 3.26Å; R17-W75 HydrophobicContact CB-CH2 3.73Å; R17-W75 HydrophobicContact CB-CZ2 4Å; R17-W75 HydrophobicContact CB-CZ3 4.07Å
18T92.5Very high87.7Confident9 Ų925.1 Ų25.16%0.05514%0.137CC..THydrogen-bonded Turntrans-68.9-23177.263.50000112.7R15 G16 A20 I23 W75 L106 F141R15-T18 WeakPolarHBondContact O-CB 3.36Å; R15-T18 WeakPolarHBondContact O-CG2 3.39Å; R15-T18 PolarHBondContact O-N 2.83Å; R15-T18 PolarHBondContact O-OG1 3.49Å; G16-T18 PolarHBondContact O-N 2.89Å; T18-A20 PolarHBondContact O-N 3.26Å; T18-A20 VanDerWaalsContact O-N 3.09Å; T18-A20 WeakPolarHBondContact OG1-CB 3.43Å; T18-A20 PolarHBondContact OG1-N 3.04Å; T18-I23 HydrophobicContact CG2-CD1 4.28Å; T18-W75 HydrophobicContact CG2-CZ3 4.19Å; T18-L106 HydrophobicContact CG2-CD2 3.76Å; T18-F141 HydrophobicContact CG2-CD1 4.27Å; T18-F141 HydrophobicContact CG2-CE1 3.49Å; T18-F141 VanDerWaalsContact CG2-CE1 3.49Å; T18-F141 HydrophobicContact CG2-CZ 3.62Å
19E91.1Very high87.5Confident93 Ų9325.9 Ų25.944%0.43514%0.138SC..  trans55.622-173.3-51.9-158.3159.200113.6G16 R17 P149 K163G16-E19 PolarHBondContact O-N 3.31Å; R17-E19 PolarHBondContact O-N 3.25Å; E19-P149 HydrophobicContact CB-CG 3.96Å; E19-K163 HydrophobicContact CG-CD 3.97Å; E19-K163 IonicContact OE1-NZ 3.13Å; E19-K163 PolarHBondContact OE1-NZ 2.92Å
20A89.4Confident87.7Confident0 Ų022.9 Ų22.90%012%0.116CC..  trans-66.9150.8-174.500000112.7T18 N22 I23 F141 A142 C150T18-A20 PolarHBondContact O-N 3.26Å; T18-A20 VanDerWaalsContact O-N 3.09Å; T18-A20 WeakPolarHBondContact OG1-CB 3.43Å; T18-A20 PolarHBondContact OG1-N 3.04Å; A20-N22 PolarHBondContact O-N 3.07Å; A20-I23 HydrophobicContact CB-CB 3.9Å; A20-I23 HydrophobicContact CB-CG2 3.72Å; A20-F141 HydrophobicContact CB-CB 3.84Å; A20-F141 HydrophobicContact CB-CD1 4.47Å; A20-F141 HydrophobicContact CB-CD2 3.34Å; A20-F141 HydrophobicContact CB-CE2 3.96Å; A20-F141 HydrophobicContact CB-CG 3.63Å; A20-A142 CarbonylContact C-O 3.56Å; A20-A142 WeakPolarHBondContact CA-O 3.23Å; A20-A142 VanDerWaalsContact CB-O 3.29Å; A20-A142 WeakPolarHBondContact CB-O 3.4Å; A20-C150 PolarHBondContact O-N 3.28Å
21Q87.1Confident87.4Confident1 Ų127.2 Ų27.21%0.00514%0.141CC..SBendtrans-76.4-20.4-175.3-7181.341.600113.8A142 L144 L147 P148 C150 V151 M152Q21-A142 PolarHBondContact N-O 3.34Å; Q21-A142 VanDerWaalsContact OE1-C 3.28Å; Q21-A142 PolarHBondContact OE1-O 3.42Å; Q21-L144 PolarHBondContact NE2-O 3.35Å; Q21-L147 HydrophobicContact CG-CB 3.82Å; Q21-L147 PolarHBondContact NE2-O 3.39Å; Q21-P148 WeakPolarHBondContact CG-O 3.49Å; Q21-C150 CarbonylContact O-C 3.58Å; Q21-C150 WeakPolarHBondContact O-CA 3.41Å; Q21-C150 PolarHBondContact O-N 3.25Å; Q21-V151 HydrophobicContact CB-CG2 4.23Å; Q21-V151 HydrophobicContact CG-CG1 4.39Å; Q21-V151 HydrophobicContact CG-CG2 4Å; Q21-V151 PolarHBondContact O-N 3.32Å; Q21-M152 HydrophobicContact CB-CB 3.93Å; Q21-M152 HydrophobicContact CB-CG 3.8Å; Q21-M152 HydrophobicContact CB-SD 4.06Å; Q21-M152 CarbonylContact O-C 3.59Å; Q21-M152 WeakPolarHBondContact O-CA 2.96Å; Q21-M152 PolarHBondContact O-N 3.19Å
22N86.2Confident87.1Confident26 Ų2630.4 Ų30.414%0.13917%0.168CC..SBendtrans-129.87.3-172.974.5-27.6000114.7A20 E24 F108 A142 M152A20-N22 PolarHBondContact O-N 3.07Å; N22-E24 PolarHBondContact O-N 3.29Å; N22-F108 WeakPolarHBondContact ND2-CD2 3.47Å; N22-F108 VanDerWaalsContact ND2-CG 3.33Å; N22-F108 WeakPolarHBondContact ND2-CG 2.84Å; N22-A142 HydrophobicContact CB-CB 4.31Å; N22-A142 WeakPolarHBondContact OD1-CB 3.38Å; N22-A142 PolarHBondContact OD1-N 2.83Å; N22-M152 HydrophobicContact CB-CB 3.95Å; N22-M152 WeakPolarHBondContact CB-O 3.42Å
23I92.5Very high87.4Confident0 Ų029.9 Ų29.90%017%0.165CC..PPolyproline II helixtrans-73.4122.6-173-170159.6000110.8R15 T18 A20 F141 L164 C165R15-I23 HydrophobicContact CB-CD1 3.77Å; R15-I23 HydrophobicContact CB-CG1 4.28Å; R15-I23 HydrophobicContact CG-CD1 4.11Å; T18-I23 HydrophobicContact CG2-CD1 4.28Å; A20-I23 HydrophobicContact CB-CB 3.9Å; A20-I23 HydrophobicContact CB-CG2 3.72Å; I23-F141 HydrophobicContact CD1-CD1 4.15Å; I23-L164 HydrophobicContact CB-CD2 4.44Å; I23-L164 HydrophobicContact CG1-CD2 4.2Å; I23-L164 HydrophobicContact CG2-CD2 3.58Å; I23-L164 CarbonylContact O-C 3.14Å; I23-L164 WeakPolarHBondContact O-CA 2.88Å; I23-C165 WeakPolarHBondContact O-CB 3.31Å; I23-C165 PolarHBondContact O-N 3.09Å
24E88.6Confident87.5Confident2 Ų227.5 Ų27.51%0.00915%0.154CC..BIsolated β-bridgetrans-89.2156.5-176.3-62.8173.7168.500112.2R15 N22 F108 E109 G110 R154 Y157 C165R15-E24 VanDerWaalsContact CZ-O 3.32Å; R15-E24 PolarHBondContact NE-O 3.33Å; R15-E24 PolarHBondContact NH2-O 3.31Å; N22-E24 PolarHBondContact O-N 3.29Å; E24-F108 WeakPolarHBondContact CB-O 3.49Å; E24-F108 PolarHBondContact N-O 3.16Å; E24-E109 WeakPolarHBondContact OE2-CA 2.93Å; E24-G110 PolarHBondContact OE2-N 2.75Å; E24-R154 IonicContact OE1-CZ 2.89Å; E24-R154 IonicContact OE1-NE 2.63Å; E24-R154 PolarHBondContact OE1-NE 3.02Å; E24-R154 IonicContact OE1-NH2 2.72Å; E24-R154 PolarHBondContact OE1-NH2 3.23Å; E24-R154 IonicContact OE2-CZ 3.05Å; E24-R154 IonicContact OE2-NH2 3.33Å; E24-R154 PolarHBondContact OE2-NH2 2.89Å; E24-Y157 HydrophobicContact CB-CD1 4.13Å; E24-Y157 HydrophobicContact CB-CE1 4.38Å; E24-Y157 HydrophobicContact CB-CG 4.43Å; E24-Y157 HydrophobicContact CG-CD1 4.17Å; E24-Y157 HydrophobicContact CG-CD2 4.23Å; E24-Y157 HydrophobicContact CG-CG 3.96Å; E24-Y157 WeakPolarHBondContact OE1-CD2 3.34Å; E24-C165 CarbonylContact C-O 3.59Å; E24-C165 WeakPolarHBondContact CA-O 3.1Å; E24-C165 HydrophobicContact CB-CB 4.48Å; E24-C165 HydrophobicContact CG-CB 3.98Å
25C83.8Confident87.3Confident12 Ų1230.2 Ų30.28%0.08118%0.177CC..PPolyproline II helixtrans-72144.3173.6-57.70000111.3T27 G110 G111 L164 C165 S166C25-T27 PolarHBondContact O-N 3.45Å; C25-G110 WeakPolarHBondContact O-CA 3.25Å; C25-G111 PolarHBondContact O-N 2.77Å; C25-L164 HydrophobicContact CB-CD1 4.41Å; C25-L164 WeakPolarHBondContact SG-CB 3.29Å; C25-C165 PolarHBondContact N-O 2.72Å; C25-S166 VanDerWaalsContact SG-CA 3.57Å; C25-S166 PolarHBondContact SG-OG 2.8Å
26M85Confident87.3Confident9 Ų930.6 Ų30.64%0.04418%0.179CC..EExtended strand (participates in β ladder)trans-68125.3155.1-61.3-57.9175.900107.9L8 H11 N12 G111 F113 Y130L8-M26 HydrophobicContact CD1-CB 3.78Å; L8-M26 WeakPolarHBondContact CD1-O 3.43Å; H11-M26 HydrophobicContact CB-CG 4.13Å; N12-M26 PolarHBondContact ND2-O 3.29Å; N12-M26 WeakPolarHBondContact OD1-CB 3.48Å; N12-M26 PolarHBondContact OD1-N 3.25Å; M26-G111 CarbonylContact C-O 3.08Å; M26-G111 VanDerWaalsContact CA-O 3.3Å; M26-G111 WeakPolarHBondContact CA-O 3.46Å; M26-F113 HydrophobicContact CB-CD1 3.89Å; M26-F113 HydrophobicContact CB-CE1 3.85Å; M26-F113 HydrophobicContact CG-CD1 4.06Å; M26-F113 HydrophobicContact CG-CE1 4.2Å; M26-F113 HydrophobicContact SD-CD1 4.19Å; M26-Y130 HydrophobicContact CE-CD1 3.61Å; M26-Y130 HydrophobicContact CE-CE1 3.74Å; M26-Y130 HydrophobicContact SD-CD1 4.28Å
27T72.4Confident87.5Confident60 Ų6030.3 Ų30.337%0.36818%0.176SC..EExtended strand (participates in β ladder)trans-96-17.2-169.255.30000113.4C25 G111 Y157C25-T27 PolarHBondContact O-N 3.45Å; T27-G111 PolarHBondContact N-O 3.23Å; T27-G111 WeakPolarHBondContact OG1-CA 3.49Å; T27-G111 PolarHBondContact OG1-O 3.05Å; T27-Y157 HydrophobicContact CG2-CE1 3.85Å
28G69.7Low87.4Confident6 Ų628.4 Ų28.46%0.06218%0.178CC..EExtended strand (participates in β ladder)trans170.9-179.4-177.600000113.9E112 F113G28-E112 WeakPolarHBondContact O-CA 3.49Å; G28-F113 WeakPolarHBondContact O-CD1 3.46Å; G28-F113 PolarHBondContact O-N 3.47Å
29W78.6Confident87.5Confident42 Ų4232 Ų3216%0.15920%0.2CC..EExtended strand (participates in β ladder)trans-95.6141177-173.2-91.8000110.9M2 Q4 F7 D31 A34 F113 C115M2-W29 HydrophobicContact SD-CH2 4.12Å; Q4-W29 HydrophobicContact CB-CD2 3.93Å; Q4-W29 HydrophobicContact CB-CE3 3.87Å; Q4-W29 HydrophobicContact CB-CG 4.31Å; Q4-W29 HydrophobicContact CB-CZ3 4.23Å; Q4-W29 HydrophobicContact CG-CD2 3.78Å; Q4-W29 HydrophobicContact CG-CE3 4.05Å; Q4-W29 HydrophobicContact CG-CG 4.25Å; Q4-W29 HydrophobicContact CG-CH2 4.11Å; Q4-W29 HydrophobicContact CG-CZ2 3.89Å; Q4-W29 HydrophobicContact CG-CZ3 4.21Å; F7-W29 HydrophobicContact CB-CZ3 4.07Å; F7-W29 HydrophobicContact CD2-CZ3 4.46Å; F7-W29 HydrophobicContact CG-CZ3 4.41Å; W29-D31 PolarHBondContact NE1-OD1 3.32Å; W29-A34 HydrophobicContact CZ2-CB 3.54Å; W29-F113 CarbonylContact C-O 3.58Å; W29-F113 WeakPolarHBondContact CA-O 3.28Å; W29-F113 HydrophobicContact CZ3-CE2 4.46Å; W29-C115 HydrophobicContact CH2-CB 3.84Å; W29-C115 WeakPolarHBondContact CH2-O 3.47Å; W29-C115 WeakPolarHBondContact CZ2-O 3.47Å; W29-C115 HydrophobicContact CZ3-CB 4.13Å
30S83.5Confident87.7Confident20 Ų2027.8 Ų27.814%0.1418%0.18CC..  trans-123.5119.6173.5176.30000110.5A32 L33 A34 F113S30-A32 PolarHBondContact O-N 2.86Å; S30-L33 PolarHBondContact O-N 3.35Å; S30-L33 VanDerWaalsContact O-N 3.1Å; S30-A34 PolarHBondContact O-N 3.32Å; S30-F113 PolarHBondContact N-O 3.26Å
31D84.8Confident88Confident118 Ų11827.8 Ų27.863%0.63118%0.18SC*.Hα-helixtrans-61.8-33.4177.4-68.1-29.1000112.2W29 A34 A35W29-D31 PolarHBondContact NE1-OD1 3.32Å; D31-A34 PolarHBondContact O-N 3.43Å; D31-A35 WeakPolarHBondContact O-CB 3.24Å; D31-A35 PolarHBondContact O-N 2.77Å
32A87.1Confident88.3Confident68 Ų6830.7 Ų30.756%0.56220%0.204SC*.Hα-helixtrans-65.4-39.1175.500000111.9S30 A36S30-A32 PolarHBondContact O-N 2.86Å; A32-A36 WeakPolarHBondContact O-CB 3.35Å; A32-A36 PolarHBondContact O-N 3Å; A32-A36 VanDerWaalsContact O-N 3.09Å
33L92.6Very high88.7Confident12 Ų1235.3 Ų35.36%0.06322%0.22CC..Hα-helixtrans-73.7-36.2174.9-65.4174.7000111.4S30 A35 A36 A37 R54 E112 A129 Q131S30-L33 PolarHBondContact O-N 3.35Å; S30-L33 VanDerWaalsContact O-N 3.1Å; L33-A35 PolarHBondContact O-N 2.84Å; L33-A36 WeakPolarHBondContact O-CB 3.4Å; L33-A36 PolarHBondContact O-N 3.15Å; L33-A37 WeakPolarHBondContact O-CB 3.41Å; L33-A37 PolarHBondContact O-N 3.01Å; L33-R54 VanDerWaalsContact CD2-CD 3.49Å; L33-R54 HydrophobicContact CD2-CG 4.07Å; L33-E112 HydrophobicContact CD1-CB 4.45Å; L33-E112 VanDerWaalsContact CD1-O 3.29Å; L33-E112 WeakPolarHBondContact CD1-O 3.46Å; L33-A129 HydrophobicContact CB-CB 4.13Å; L33-A129 HydrophobicContact CD2-CB 4.28Å; L33-A129 VanDerWaalsContact O-CB 3.32Å; L33-A129 WeakPolarHBondContact O-CB 3.35Å; L33-Q131 HydrophobicContact CD1-CG 3.78Å
34A92.4Very high88.7Confident15 Ų1537.7 Ų37.712%0.12424%0.236CC..Hα-helixtrans-62.9-41.817400000111.8W29 S30 D31 A36 A37 A38W29-A34 HydrophobicContact CZ2-CB 3.54Å; S30-A34 PolarHBondContact O-N 3.32Å; D31-A34 PolarHBondContact O-N 3.43Å; A34-A36 VanDerWaalsContact C-N 3.33Å; A34-A36 PolarHBondContact O-N 2.93Å; A34-A37 PolarHBondContact O-N 2.9Å; A34-A38 WeakPolarHBondContact O-CB 3.14Å; A34-A38 PolarHBondContact O-N 2.98Å
35A93.5Very high88.7Confident57 Ų5740.7 Ų40.747%0.47125%0.252SS..Hα-helixtrans-64.1-38.1173.600000112.2D31 L33 A38 T39D31-A35 WeakPolarHBondContact O-CB 3.24Å; D31-A35 PolarHBondContact O-N 2.77Å; L33-A35 PolarHBondContact O-N 2.84Å; A35-A38 PolarHBondContact O-N 2.75Å; A35-T39 PolarHBondContact O-N 3.14Å; A35-T39 PolarHBondContact O-OG1 3.46Å
36A94.7Very high88.9Confident7 Ų742.5 Ų42.56%0.05826%0.261CS..Hα-helixtrans-64.2-45.7173.700000111.7A32 L33 A34 A38 T39 Q40 Y56 A129A32-A36 WeakPolarHBondContact O-CB 3.35Å; A32-A36 PolarHBondContact O-N 3Å; A32-A36 VanDerWaalsContact O-N 3.09Å; L33-A36 WeakPolarHBondContact O-CB 3.4Å; L33-A36 PolarHBondContact O-N 3.15Å; A34-A36 VanDerWaalsContact C-N 3.33Å; A34-A36 PolarHBondContact O-N 2.93Å; A36-A38 VanDerWaalsContact C-N 3.31Å; A36-A38 PolarHBondContact O-N 3Å; A36-T39 WeakPolarHBondContact O-CB 3.44Å; A36-T39 PolarHBondContact O-N 3.27Å; A36-Q40 WeakPolarHBondContact O-CG 3.3Å; A36-Q40 PolarHBondContact O-N 3.38Å; A36-Y56 HydrophobicContact CB-CE1 4.35Å; A36-A129 HydrophobicContact CB-CB 4.23Å
37A95.9Very high89Confident0 Ų046.4 Ų46.40%029%0.285CS..Hα-helixtrans-60-40.8174.700000111.4L33 A34 T39 Q40 A41 G114 A116 A127 A129L33-A37 WeakPolarHBondContact O-CB 3.41Å; L33-A37 PolarHBondContact O-N 3.01Å; A34-A37 PolarHBondContact O-N 2.9Å; A37-T39 VanDerWaalsContact C-N 3.33Å; A37-T39 PolarHBondContact O-N 3.13Å; A37-Q40 PolarHBondContact O-N 3.08Å; A37-Q40 VanDerWaalsContact O-N 3.15Å; A37-A41 WeakPolarHBondContact O-CB 3.4Å; A37-A41 PolarHBondContact O-N 3.21Å; A37-G114 WeakPolarHBondContact CB-O 3.37Å; A37-A116 HydrophobicContact CB-CB 4.04Å; A37-A127 HydrophobicContact CB-CB 4.26Å; A37-A127 WeakPolarHBondContact O-CB 3.31Å; A37-A129 HydrophobicContact CB-CB 4.04Å
38A94.9Very high89.7Confident40 Ų4045.6 Ų45.633%0.33129%0.285SS..Hα-helixtrans-61.1-43.8175.900000111.4A34 A35 A36 Q40 A41 A42 A116A34-A38 WeakPolarHBondContact O-CB 3.14Å; A34-A38 PolarHBondContact O-N 2.98Å; A35-A38 PolarHBondContact O-N 2.75Å; A36-A38 VanDerWaalsContact C-N 3.31Å; A36-A38 PolarHBondContact O-N 3Å; A38-Q40 VanDerWaalsContact C-N 3.27Å; A38-Q40 PolarHBondContact O-N 3.3Å; A38-A41 PolarHBondContact O-N 2.8Å; A38-A42 WeakPolarHBondContact O-CB 3.32Å; A38-A42 PolarHBondContact O-N 3.13Å; A38-A116 HydrophobicContact CB-CB 3.6Å
39T94.8Very high90.5Very high83 Ų8346.5 Ų46.551%0.50929%0.289SS..Hα-helixtrans-61-35.8175.5-56.60000112.2A35 A36 A37A35-T39 PolarHBondContact O-N 3.14Å; A35-T39 PolarHBondContact O-OG1 3.46Å; A36-T39 WeakPolarHBondContact O-CB 3.44Å; A36-T39 PolarHBondContact O-N 3.27Å; A37-T39 VanDerWaalsContact C-N 3.33Å; A37-T39 PolarHBondContact O-N 3.13Å
40Q94.8Very high90.5Very high6 Ų648.6 Ų48.63%0.02832%0.316CS..Hα-helixtrans-77.9-41.6176.4-59.6-51.6-45.800112.5A36 A37 A38 A42 R43 Y56 F58A36-Q40 WeakPolarHBondContact O-CG 3.3Å; A36-Q40 PolarHBondContact O-N 3.38Å; A37-Q40 PolarHBondContact O-N 3.08Å; A37-Q40 VanDerWaalsContact O-N 3.15Å; A38-Q40 VanDerWaalsContact C-N 3.27Å; A38-Q40 PolarHBondContact O-N 3.3Å; Q40-A42 VanDerWaalsContact C-N 3.26Å; Q40-A42 PolarHBondContact O-N 2.82Å; Q40-R43 VanDerWaalsContact O-CB 3.27Å; Q40-R43 WeakPolarHBondContact O-CB 3.47Å; Q40-R43 PolarHBondContact O-N 2.89Å; Q40-Y56 HydrophobicContact CB-CD1 4.36Å; Q40-Y56 HydrophobicContact CB-CE1 4.38Å; Q40-Y56 HydrophobicContact CG-CD1 3.66Å; Q40-Y56 HydrophobicContact CG-CE1 3.35Å; Q40-Y56 HydrophobicContact CG-CG 4.34Å; Q40-F58 HydrophobicContact CB-CE1 3.54Å; Q40-F58 HydrophobicContact CB-CZ 3.75Å; Q40-F58 HydrophobicContact CG-CE1 4.49Å; Q40-F58 HydrophobicContact CG-CZ 4.25Å
41A94.7Very high90.4Very high0 Ų055.7 Ų55.70%035%0.352CS..Hα-helixtrans-59.9-37.6177.200000111.7A37 A38 R43 C44 E118 M125 A127A37-A41 WeakPolarHBondContact O-CB 3.4Å; A37-A41 PolarHBondContact O-N 3.21Å; A38-A41 PolarHBondContact O-N 2.8Å; A41-R43 PolarHBondContact O-N 3.19Å; A41-C44 PolarHBondContact O-N 2.84Å; A41-E118 HydrophobicContact CB-CB 3.71Å; A41-E118 WeakPolarHBondContact O-CB 3.03Å; A41-M125 HydrophobicContact CB-CG 4.49Å; A41-A127 HydrophobicContact CB-CB 3.84Å
42A94.6Very high90.5Very high62 Ų6251.3 Ų51.351%0.51233%0.328SS..THydrogen-bonded Turntrans-56.7-20.417400000114.3A38 Q40 C44A38-A42 WeakPolarHBondContact O-CB 3.32Å; A38-A42 PolarHBondContact O-N 3.13Å; Q40-A42 VanDerWaalsContact C-N 3.26Å; Q40-A42 PolarHBondContact O-N 2.82Å; A42-C44 VanDerWaalsContact C-N 3.32Å
43R93.8Very high90.5Very high123 Ų12356.6 Ų56.646%0.46434%0.341SS..THydrogen-bonded Turntrans-80.1-15.1177.8-57.3174.2-179.4-167.4-6.4113Q40 A41 N45Q40-R43 VanDerWaalsContact O-CB 3.27Å; Q40-R43 WeakPolarHBondContact O-CB 3.47Å; Q40-R43 PolarHBondContact O-N 2.89Å; A41-R43 PolarHBondContact O-N 3.19Å; R43-N45 PolarHBondContact O-N 2.9Å
44C92.6Very high90.4Very high50 Ų5060.1 Ų60.134%0.33835%0.354SS..  trans51.938.3-179.5-70.10000114A41 A42 C120 M125A41-C44 PolarHBondContact O-N 2.84Å; A42-C44 VanDerWaalsContact C-N 3.32Å; C44-C120 VanDerWaalsContact CA-SG 3.54Å; C44-C120 HydrophobicContact CB-CB 3.83Å; C44-C120 WeakPolarHBondContact CB-SG 3.04Å; C44-C120 WeakPolarHBondContact SG-CA 3.29Å; C44-C120 WeakPolarHBondContact SG-CB 3.36Å; C44-C120 CovalentContact SG-SG 2.04Å; C44-C120 PolarHBondContact SG-SG 2.94Å; C44-M125 VanDerWaalsContact C-CE 3.5Å
45N88.5Confident90.6Very high64 Ų6459.5 Ų59.534%0.34235%0.349SS..  trans-132.5157.6173.369.143.2000111R43 T47 M125R43-N45 PolarHBondContact O-N 2.9Å; N45-T47 VanDerWaalsContact C-N 3.28Å; N45-T47 PolarHBondContact O-N 2.9Å; N45-T47 PolarHBondContact OD1-N 2.92Å; N45-T47 PolarHBondContact OD1-O 3.12Å; N45-M125 WeakPolarHBondContact O-CE 3.47Å
46L87.2Confident90.7Very high51 Ų5157 Ų5727%0.26733%0.327SS..SBendtrans-91.715.2-176.5-62.9176.5000113F58 E97 N101 M125L46-F58 HydrophobicContact CB-CB 4.36Å; L46-F58 HydrophobicContact CD2-CB 3.55Å; L46-F58 WeakPolarHBondContact O-CD2 3.01Å; L46-E97 HydrophobicContact CB-CB 4.33Å; L46-N101 PolarHBondContact O-ND2 3.04Å; L46-M125 HydrophobicContact CD2-CE 3.8Å; L46-M125 HydrophobicContact CG-CE 4.35Å
47T87.7Confident90.8Very high91 Ų9156.9 Ų56.956%0.55833%0.325SS*.  trans-110.4119.8-168.6-490000110.8N45N45-T47 VanDerWaalsContact C-N 3.28Å; N45-T47 PolarHBondContact O-N 2.9Å; N45-T47 PolarHBondContact OD1-N 2.92Å; N45-T47 PolarHBondContact OD1-O 3.12Å
48A87.1Confident90.8Very high43 Ų4357 Ų5736%0.35533%0.326SS..  trans-65.9145.5175.500000111.7A50 Y56 F58A48-A50 PolarHBondContact O-N 3.41Å; A48-Y56 HydrophobicContact CB-CD2 4.39Å; A48-F58 HydrophobicContact CB-CE2 4.05Å
49P86.8Confident90.9Very high25 Ų2556.8 Ų56.816%0.16232%0.318CS..  trans-64130.3172.826.4-33.4000111.1N51 D52 Y56P49-N51 VanDerWaalsContact C-N 3.34Å; P49-N51 PolarHBondContact O-N 2.95Å; P49-D52 HydrophobicContact CB-CB 4.2Å; P49-D52 HydrophobicContact CG-CB 3.67Å; P49-Y56 HydrophobicContact CG-CD2 4.03Å; P49-Y56 HydrophobicContact CG-CE2 3.68Å
50A79.4Confident90.9Very high86 Ų8655.1 Ų55.171%0.71131%0.31SS*.THydrogen-bonded Turntrans-63-39.4-178.700000112.9A48 D52 K133A48-A50 PolarHBondContact O-N 3.41Å; A50-D52 VanDerWaalsContact C-N 3.33Å; A50-D52 PolarHBondContact O-N 3.48Å; A50-K133 PolarHBondContact O-NZ 2.91Å
51N81.4Confident90.8Very high169 Ų16956 Ų5690%0.90432%0.317SS*.THydrogen-bonded Turntrans-91.615.2-171.6-60.3-20.6000114.2P49P49-N51 VanDerWaalsContact C-N 3.34Å; P49-N51 PolarHBondContact O-N 2.95Å
52D85.4Confident90.8Very high25 Ų2561.4 Ų61.413%0.13435%0.35CS..  trans-101.9135.3175.2-156.4-38.4000109.7P49 A50 R54 Y56 K133P49-D52 HydrophobicContact CB-CB 4.2Å; P49-D52 HydrophobicContact CG-CB 3.67Å; A50-D52 VanDerWaalsContact C-N 3.33Å; A50-D52 PolarHBondContact O-N 3.48Å; D52-R54 VanDerWaalsContact OD1-CB 3.32Å; D52-R54 WeakPolarHBondContact OD1-CB 3.49Å; D52-R54 WeakPolarHBondContact OD1-CG 3.36Å; D52-R54 IonicContact OD1-CZ 2.72Å; D52-R54 PolarHBondContact OD1-N 3.16Å; D52-R54 IonicContact OD1-NE 2.67Å; D52-R54 PolarHBondContact OD1-NE 3.47Å; D52-R54 IonicContact OD1-NH2 3.92Å; D52-R54 IonicContact OD2-CZ 3.83Å; D52-R54 IonicContact OD2-NE 3.06Å; D52-R54 PolarHBondContact OD2-NE 2.91Å; D52-R54 IonicContact OD2-NH2 2.74Å; D52-R54 PolarHBondContact OD2-NH2 2.79Å; D52-Y56 HydrophobicContact CB-CE2 3.93Å; D52-Y56 WeakPolarHBondContact OD2-CE2 3.15Å; D52-Y56 PolarHBondContact OD2-OH 3.25Å; D52-K133 WeakPolarHBondContact O-CD 3.29Å; D52-K133 PolarHBondContact O-NZ 3.16Å
53E87Confident90.8Very high179 Ų17962.2 Ų62.284%0.83635%0.349SS*.SBendtrans-76.5-16.6176.4-63.9-173.8165.800112K133E53-K133 VanDerWaalsContact O-CB 3.28Å; E53-K133 WeakPolarHBondContact O-CB 3.05Å
54R92.3Very high90.6Very high87 Ų8762.4 Ų62.433%0.32836%0.355SS..SBendtrans-76.9150.1176.4-65.2169.8-72.3-167.44.3111.8L33 D52 Y56 Y130L33-R54 VanDerWaalsContact CD2-CD 3.49Å; L33-R54 HydrophobicContact CD2-CG 4.07Å; D52-R54 VanDerWaalsContact OD1-CB 3.32Å; D52-R54 WeakPolarHBondContact OD1-CB 3.49Å; D52-R54 WeakPolarHBondContact OD1-CG 3.36Å; D52-R54 IonicContact OD1-CZ 2.72Å; D52-R54 PolarHBondContact OD1-N 3.16Å; D52-R54 IonicContact OD1-NE 2.67Å; D52-R54 PolarHBondContact OD1-NE 3.47Å; D52-R54 IonicContact OD1-NH2 3.92Å; D52-R54 IonicContact OD2-CZ 3.83Å; D52-R54 IonicContact OD2-NE 3.06Å; D52-R54 PolarHBondContact OD2-NE 2.91Å; D52-R54 IonicContact OD2-NH2 2.74Å; D52-R54 PolarHBondContact OD2-NH2 2.79Å; R54-Y56 HydrophobicContact CB-CE2 3.89Å; R54-Y56 VanDerWaalsContact CZ-OH 3.3Å; R54-Y56 PolarHBondContact NE-OH 2.7Å; R54-Y56 PolarHBondContact NH2-OH 3.39Å; R54-Y130 WeakPolarHBondContact CA-O 3.35Å; R54-Y130 WeakPolarHBondContact CB-O 3.44Å
55G94.6Very high90.7Very high1 Ų161.5 Ų61.51%0.0135%0.347CS..EExtended strand (participates in β ladder)trans-80.8147.716800000111Q104 A129 Y130G55-Q104 VanDerWaalsContact CA-OE1 3.32Å; G55-A129 CarbonylContact O-C 3.51Å; G55-A129 WeakPolarHBondContact O-CA 3.27Å; G55-Y130 PolarHBondContact N-O 2.83Å; G55-Y130 PolarHBondContact O-N 2.68Å
56Y96.7Very high90.9Very high6 Ų662 Ų622%0.02435%0.352CS..EExtended strand (participates in β ladder)trans-136.2135173.2-65.3-87.6000112A36 Q40 A48 P49 D52 R54 F58 Q104 C128 A129A36-Y56 HydrophobicContact CB-CE1 4.35Å; Q40-Y56 HydrophobicContact CB-CD1 4.36Å; Q40-Y56 HydrophobicContact CB-CE1 4.38Å; Q40-Y56 HydrophobicContact CG-CD1 3.66Å; Q40-Y56 HydrophobicContact CG-CE1 3.35Å; Q40-Y56 HydrophobicContact CG-CG 4.34Å; A48-Y56 HydrophobicContact CB-CD2 4.39Å; P49-Y56 HydrophobicContact CG-CD2 4.03Å; P49-Y56 HydrophobicContact CG-CE2 3.68Å; D52-Y56 HydrophobicContact CB-CE2 3.93Å; D52-Y56 WeakPolarHBondContact OD2-CE2 3.15Å; D52-Y56 PolarHBondContact OD2-OH 3.25Å; R54-Y56 HydrophobicContact CB-CE2 3.89Å; R54-Y56 VanDerWaalsContact CZ-OH 3.3Å; R54-Y56 PolarHBondContact NE-OH 2.7Å; R54-Y56 PolarHBondContact NH2-OH 3.39Å; Y56-F58 HydrophobicContact CD1-CZ 4.38Å; Y56-F58 HydrophobicContact CG-CZ 4.2Å; Y56-Q104 WeakPolarHBondContact O-CG 3.41Å; Y56-C128 CarbonylContact C-O 3.13Å; Y56-C128 VanDerWaalsContact CA-O 3.26Å; Y56-C128 WeakPolarHBondContact CA-O 3.33Å; Y56-A129 HydrophobicContact CD1-CB 3.71Å; Y56-A129 HydrophobicContact CE1-CB 3.44Å; Y56-A129 VanDerWaalsContact CE1-CB 3.44Å
57S96.6Very high91.1Very high3 Ų359.9 Ų59.92%0.02134%0.341CS..EExtended strand (participates in β ladder)trans-116.1145.1166.568.60000109.9N101 A127 C128 Y130S57-N101 WeakPolarHBondContact CA-OD1 3.47Å; S57-N101 WeakPolarHBondContact CB-O 3.48Å; S57-A127 CarbonylContact O-C 3.51Å; S57-A127 VanDerWaalsContact O-CA 3.27Å; S57-A127 WeakPolarHBondContact O-CA 3.23Å; S57-C128 PolarHBondContact N-O 3.15Å; S57-C128 PolarHBondContact O-N 2.98Å; S57-Y130 WeakPolarHBondContact OG-CE2 3.47Å; S57-Y130 PolarHBondContact OG-OH 3.3Å
58F96.7Very high91.3Very high4 Ų458.7 Ų58.72%0.01833%0.334CS..EExtended strand (participates in β ladder)trans-132.3141-178.1-57.5-81.6000110.7Q40 L46 A48 Y56 H74 N101 M125 T126 A127Q40-F58 HydrophobicContact CB-CE1 3.54Å; Q40-F58 HydrophobicContact CB-CZ 3.75Å; Q40-F58 HydrophobicContact CG-CE1 4.49Å; Q40-F58 HydrophobicContact CG-CZ 4.25Å; L46-F58 HydrophobicContact CB-CB 4.36Å; L46-F58 HydrophobicContact CD2-CB 3.55Å; L46-F58 WeakPolarHBondContact O-CD2 3.01Å; A48-F58 HydrophobicContact CB-CE2 4.05Å; Y56-F58 HydrophobicContact CD1-CZ 4.38Å; Y56-F58 HydrophobicContact CG-CZ 4.2Å; F58-H74 PolarHBondContact O-CE1 3.31Å; F58-H74 VanDerWaalsContact O-CE1 3.26Å; F58-N101 VanDerWaalsContact CD2-OD1 3.22Å; F58-N101 WeakPolarHBondContact CD2-OD1 3.03Å; F58-N101 PolarHBondContact N-OD1 2.91Å; F58-M125 HydrophobicContact CD1-SD 4.33Å; F58-T126 CarbonylContact C-O 3.4Å; F58-T126 WeakPolarHBondContact CA-O 3.4Å; F58-A127 HydrophobicContact CD1-CB 3.63Å; F58-A127 HydrophobicContact CE1-CB 3.63Å
59H95.5Very high91.7Very high34 Ų3461 Ų6116%0.15734%0.337CS..EExtended strand (participates in β ladder)trans-135.7137.3170.3-176.978.7000109.6L65 V70 A73 M125 T126H59-L65 WeakPolarHBondContact NE2-CD1 3.48Å; H59-V70 HydrophobicContact CB-CG1 3.7Å; H59-A73 VanDerWaalsContact CE1-CB 3.47Å; H59-A73 WeakPolarHBondContact CE1-CB 3.45Å; H59-M125 CarbonylContact O-C 3.54Å; H59-M125 WeakPolarHBondContact O-CA 3.21Å; H59-T126 PolarHBondContact N-O 3.45Å; H59-T126 PolarHBondContact O-N 3.33Å
60S94.6Very high92.2Very high49 Ų4960 Ų6034%0.34333%0.331SS..EExtended strand (participates in β ladder)trans-126.6132.9176.9177.40000110S123 Y124S60-S123 WeakPolarHBondContact OG-CB 3.13Å; S60-S123 PolarHBondContact OG-OG 3.13Å; S60-Y124 WeakPolarHBondContact CA-O 3.33Å
61S94.7Very high92.9Very high24 Ų2456 Ų5617%0.16830%0.297CS..EExtended strand (participates in β ladder)trans-137.4152.1175.4176.90000110.5T63 S123 Y124S61-T63 WeakPolarHBondContact CB-O 3.37Å; S61-T63 PolarHBondContact O-N 3.14Å; S61-T63 PolarHBondContact OG-N 2.85Å; S61-T63 PolarHBondContact OG-O 2.89Å; S61-T63 PolarHBondContact OG-OG1 2.86Å; S61-S123 CarbonylContact O-C 3.47Å; S61-S123 VanDerWaalsContact O-CA 3.25Å; S61-S123 WeakPolarHBondContact O-CA 3.39Å; S61-S123 VanDerWaalsContact O-CB 3.25Å; S61-S123 WeakPolarHBondContact O-CB 3.32Å; S61-Y124 PolarHBondContact N-O 2.87Å; S61-Y124 VanDerWaalsContact N-O 3.08Å; S61-Y124 PolarHBondContact O-N 3.43Å
62T94.7Very high93.7Very high114 Ų11450.5 Ų50.570%0.69927%0.266SS*.SBendtrans-69-21.7173.452.50000112.3
63T93.3Very high94.2Very high79 Ų7950 Ų5049%0.48527%0.265SS..SBendtrans-114154.1177.5590000111.1S61 L65S61-T63 WeakPolarHBondContact CB-O 3.37Å; S61-T63 PolarHBondContact O-N 3.14Å; S61-T63 PolarHBondContact OG-N 2.85Å; S61-T63 PolarHBondContact OG-O 2.89Å; S61-T63 PolarHBondContact OG-OG1 2.86Å; T63-L65 PolarHBondContact O-N 2.89Å; T63-L65 WeakPolarHBondContact OG1-CD2 3.15Å
64Q90.7Very high94.7Very high127 Ų12741.8 Ų41.859%0.59323%0.227SC*.  trans-77.294.7176.4-172.8174.3-0.900110.2Y124Q64-Y124 HydrophobicContact CB-CD1 3.89Å; Q64-Y124 HydrophobicContact CB-CD2 4.1Å; Q64-Y124 HydrophobicContact CB-CE1 3.92Å; Q64-Y124 HydrophobicContact CB-CE2 4.17Å; Q64-Y124 HydrophobicContact CB-CG 3.95Å; Q64-Y124 HydrophobicContact CG-CD1 4.06Å; Q64-Y124 HydrophobicContact CG-CE1 4.26Å; Q64-Y124 HydrophobicContact CG-CG 4.44Å
65L93.3Very high94.9Very high31 Ų3140.3 Ų40.316%0.16222%0.221CC..  trans-73.4153-179.7-62.1-175.8000112.8H59 T63 E69 V70 R117H59-L65 WeakPolarHBondContact NE2-CD1 3.48Å; T63-L65 PolarHBondContact O-N 2.89Å; T63-L65 WeakPolarHBondContact OG1-CD2 3.15Å; L65-E69 HydrophobicContact CB-CB 3.88Å; L65-E69 HydrophobicContact CD1-CB 4.24Å; L65-E69 HydrophobicContact CD2-CB 4.29Å; L65-E69 HydrophobicContact CG-CB 4.36Å; L65-V70 HydrophobicContact CB-CG2 3.82Å; L65-V70 HydrophobicContact CD1-CG2 4.46Å; L65-R117 PolarHBondContact O-NH1 2.9Å; L65-R117 VanDerWaalsContact O-NH1 3.15Å; L65-R117 PolarHBondContact O-NH2 3.01Å
66T93.8Very high95.1Very high74 Ų7448.2 Ų48.245%0.45425%0.251SS..  trans-66.8164.516762.80000111.2T68 E69 V70 R117T66-T68 VanDerWaalsContact C-N 3.28Å; T66-T68 PolarHBondContact O-N 2.03Å; T66-E69 WeakPolarHBondContact CB-OE2 3.35Å; T66-E69 WeakPolarHBondContact CG2-OE2 3.26Å; T66-E69 PolarHBondContact N-OE2 2.77Å; T66-E69 PolarHBondContact O-N 2.65Å; T66-E69 WeakPolarHBondContact OG1-CB 3.03Å; T66-E69 VanDerWaalsContact OG1-CD 3.29Å; T66-E69 VanDerWaalsContact OG1-CG 3.22Å; T66-E69 WeakPolarHBondContact OG1-CG 3.09Å; T66-E69 PolarHBondContact OG1-N 3.28Å; T66-E69 PolarHBondContact OG1-OE2 3.39Å; T66-V70 WeakPolarHBondContact O-CG2 3.33Å; T66-V70 PolarHBondContact O-N 3.05Å; T66-V70 VanDerWaalsContact O-N 3.13Å; T66-R117 VanDerWaalsContact C-NH2 3.27Å; T66-R117 PolarHBondContact O-NH2 3.49Å
67V90.6Very high95.1Very high7 Ų748.8 Ų48.84%0.04226%0.255CS..Hα-helixtrans-59.1-44.7176.8176.70000110.8D6 F7 K10 E69 V70 L71D6-V67 HydrophobicContact CB-CB 4.05Å; D6-V67 HydrophobicContact CB-CG1 4.1Å; D6-V67 HydrophobicContact CB-CG2 4.05Å; F7-V67 HydrophobicContact CB-CG1 4.27Å; F7-V67 HydrophobicContact CD1-CG1 3.65Å; F7-V67 HydrophobicContact CD2-CB 4.47Å; F7-V67 HydrophobicContact CD2-CG1 3.95Å; F7-V67 HydrophobicContact CD2-CG2 3.66Å; F7-V67 HydrophobicContact CE1-CG1 3.89Å; F7-V67 HydrophobicContact CE2-CB 4.34Å; F7-V67 HydrophobicContact CE2-CG1 4.13Å; F7-V67 HydrophobicContact CE2-CG2 3.43Å; F7-V67 VanDerWaalsContact CE2-CG2 3.43Å; F7-V67 HydrophobicContact CG-CG1 3.7Å; F7-V67 HydrophobicContact CG-CG2 4.3Å; F7-V67 HydrophobicContact CZ-CB 4.47Å; F7-V67 HydrophobicContact CZ-CG1 4.13Å; F7-V67 HydrophobicContact CZ-CG2 3.93Å; K10-V67 HydrophobicContact CB-CG1 4.42Å; V67-E69 PolarHBondContact O-N 3.18Å; V67-V70 PolarHBondContact O-N 2.93Å; V67-L71 HydrophobicContact CG1-CD1 3.83Å; V67-L71 WeakPolarHBondContact O-CG 3.27Å; V67-L71 PolarHBondContact O-N 2.93Å; V67-L71 VanDerWaalsContact O-N 3.08Å
68T92.8Very high95.1Very high66 Ų6649.9 Ų49.941%0.40526%0.259SS..Hα-helixtrans-54.8-52174.9-62.20000111.7T66 V70 L71 E72T66-T68 VanDerWaalsContact C-N 3.28Å; T66-T68 PolarHBondContact O-N 2.03Å; T68-V70 VanDerWaalsContact C-N 3.35Å; T68-V70 PolarHBondContact O-N 2.91Å; T68-L71 PolarHBondContact O-N 3.45Å; T68-E72 HydrophobicContact CG2-CG 4.1Å; T68-E72 VanDerWaalsContact O-CB 3.3Å; T68-E72 WeakPolarHBondContact O-CB 3.44Å; T68-E72 WeakPolarHBondContact O-CG 3.2Å; T68-E72 PolarHBondContact O-N 3.44Å
69E95.9Very high95Very high92 Ų9252.8 Ų52.843%0.4328%0.279SS..Hα-helixtrans-62.2-40-178.4-74.6164.8136.100112.9L65 T66 V67 A73L65-E69 HydrophobicContact CB-CB 3.88Å; L65-E69 HydrophobicContact CD1-CB 4.24Å; L65-E69 HydrophobicContact CD2-CB 4.29Å; L65-E69 HydrophobicContact CG-CB 4.36Å; T66-E69 WeakPolarHBondContact CB-OE2 3.35Å; T66-E69 WeakPolarHBondContact CG2-OE2 3.26Å; T66-E69 PolarHBondContact N-OE2 2.77Å; T66-E69 PolarHBondContact O-N 2.65Å; T66-E69 WeakPolarHBondContact OG1-CB 3.03Å; T66-E69 VanDerWaalsContact OG1-CD 3.29Å; T66-E69 VanDerWaalsContact OG1-CG 3.22Å; T66-E69 WeakPolarHBondContact OG1-CG 3.09Å; T66-E69 PolarHBondContact OG1-N 3.28Å; T66-E69 PolarHBondContact OG1-OE2 3.39Å; V67-E69 PolarHBondContact O-N 3.18Å; E69-A73 WeakPolarHBondContact O-CB 3.28Å; E69-A73 PolarHBondContact O-N 3.32Å
70V95.4Very high95.1Very high3 Ų355 Ų552%0.01830%0.295CS..Hα-helixtrans-62.3-49177.1170.50000111.2H59 L65 T66 V67 T68 A73 H74 T126H59-V70 HydrophobicContact CB-CG1 3.7Å; L65-V70 HydrophobicContact CB-CG2 3.82Å; L65-V70 HydrophobicContact CD1-CG2 4.46Å; T66-V70 WeakPolarHBondContact O-CG2 3.33Å; T66-V70 PolarHBondContact O-N 3.05Å; T66-V70 VanDerWaalsContact O-N 3.13Å; V67-V70 PolarHBondContact O-N 2.93Å; T68-V70 VanDerWaalsContact C-N 3.35Å; T68-V70 PolarHBondContact O-N 2.91Å; V70-A73 WeakPolarHBondContact O-CB 3.49Å; V70-A73 PolarHBondContact O-N 2.81Å; V70-H74 PolarHBondContact O-N 2.05Å; V70-T126 HydrophobicContact CG1-CG2 4.22Å
71L95.8Very high95.2Very high2 Ų252.8 Ų52.81%0.0128%0.28CS..Hα-helixtrans-74.2-34.5-175.5-65.5174.3000111.7F7 K10 H11 I14 V67 T68 A73 H74 W75 M105F7-L71 HydrophobicContact CD1-CD1 4.21Å; K10-L71 HydrophobicContact CB-CD1 3.61Å; K10-L71 HydrophobicContact CG-CB 3.99Å; K10-L71 HydrophobicContact CG-CD1 3.56Å; K10-L71 HydrophobicContact CG-CG 4.4Å; H11-L71 VanDerWaalsContact CE1-CD2 3.47Å; H11-L71 WeakPolarHBondContact CE1-CD2 3.48Å; I14-L71 HydrophobicContact CD1-CB 3.47Å; I14-L71 VanDerWaalsContact CD1-CB 3.47Å; I14-L71 WeakPolarHBondContact CD1-O 3.35Å; V67-L71 HydrophobicContact CG1-CD1 3.83Å; V67-L71 WeakPolarHBondContact O-CG 3.27Å; V67-L71 PolarHBondContact O-N 2.93Å; V67-L71 VanDerWaalsContact O-N 3.08Å; T68-L71 PolarHBondContact O-N 3.45Å; L71-A73 VanDerWaalsContact C-N 3.27Å; L71-A73 PolarHBondContact O-N 3.3Å; L71-H74 WeakPolarHBondContact O-CB 3.39Å; L71-H74 PolarHBondContact O-N 3.33Å; L71-W75 PolarHBondContact O-N 3.43Å; L71-M105 HydrophobicContact CD2-CG 4.31Å; L71-M105 HydrophobicContact CD2-SD 4.39Å
72E96.9Very high95.2Very high54 Ų5452.7 Ų52.725%0.25228%0.276SS..Hα-helixtrans-64.6-30.9170.7-69.4-68.1173.500112.1K10 R17 T68 W75 R76K10-E72 VanDerWaalsContact CE-OE1 3.27Å; K10-E72 WeakPolarHBondContact CE-OE1 3.18Å; K10-E72 IonicContact NZ-OE1 3.53Å; K10-E72 PolarHBondContact NZ-OE1 3.08Å; R17-E72 IonicContact CZ-OE1 3.2Å; R17-E72 VanDerWaalsContact CZ-OE1 3.26Å; R17-E72 IonicContact CZ-OE2 3.65Å; R17-E72 VanDerWaalsContact NH1-CD 3.27Å; R17-E72 IonicContact NH1-OE1 2.96Å; R17-E72 PolarHBondContact NH1-OE1 2.88Å; R17-E72 IonicContact NH1-OE2 2.81Å; R17-E72 PolarHBondContact NH1-OE2 3.39Å; R17-E72 IonicContact NH2-OE1 2.72Å; R17-E72 PolarHBondContact NH2-OE1 3.26Å; T68-E72 HydrophobicContact CG2-CG 4.1Å; T68-E72 VanDerWaalsContact O-CB 3.3Å; T68-E72 WeakPolarHBondContact O-CB 3.44Å; T68-E72 WeakPolarHBondContact O-CG 3.2Å; T68-E72 PolarHBondContact O-N 3.44Å; E72-W75 PolarHBondContact O-N 2.82Å; E72-R76 WeakPolarHBondContact O-CB 3.3Å; E72-R76 PolarHBondContact O-N 2.79Å
73A96.5Very high95Very high13 Ų1350.3 Ų50.311%0.10726%0.259CS..Hα-helixtrans-64.6-41.7172.600000111.8H59 E69 V70 L71 R76 V77H59-A73 VanDerWaalsContact CE1-CB 3.47Å; H59-A73 WeakPolarHBondContact CE1-CB 3.45Å; E69-A73 WeakPolarHBondContact O-CB 3.28Å; E69-A73 PolarHBondContact O-N 3.32Å; V70-A73 WeakPolarHBondContact O-CB 3.49Å; V70-A73 PolarHBondContact O-N 2.81Å; L71-A73 VanDerWaalsContact C-N 3.27Å; L71-A73 PolarHBondContact O-N 3.3Å; A73-R76 PolarHBondContact O-N 3.37Å; A73-V77 WeakPolarHBondContact O-CG2 3.22Å; A73-V77 PolarHBondContact O-N 2.97Å
74H97.1Very high94.6Very high8 Ų847.9 Ų47.94%0.03724%0.242CC..Hα-helixtrans-62.9-43.6172.2-74.6-56.1000112.2F58 V70 L71 R76 V77 Y78 A102 M105F58-H74 PolarHBondContact O-CE1 3.31Å; F58-H74 VanDerWaalsContact O-CE1 3.26Å; V70-H74 PolarHBondContact O-N 2.05Å; L71-H74 WeakPolarHBondContact O-CB 3.39Å; L71-H74 PolarHBondContact O-N 3.33Å; H74-R76 VanDerWaalsContact C-N 3.32Å; H74-R76 PolarHBondContact O-N 3.29Å; H74-V77 PolarHBondContact O-N 3.38Å; H74-Y78 PolarHBondContact O-N 3.45Å; H74-A102 HydrophobicContact CB-CB 4.18Å; H74-A102 WeakPolarHBondContact O-CB 3.35Å; H74-M105 HydrophobicContact CB-SD 4.27Å
75W97.6Very high94.1Very high56 Ų5648.3 Ų48.321%0.21225%0.245CC..Hα-helixtrans-58.3-45.2175175.5-114.8000111.7I14 R17 T18 L71 E72 V77 Y78 S79I14-W75 HydrophobicContact CD1-CB 4.18Å; I14-W75 HydrophobicContact CG2-CB 3.83Å; I14-W75 HydrophobicContact CG2-CD2 4.21Å; I14-W75 HydrophobicContact CG2-CE3 3.83Å; I14-W75 HydrophobicContact CG2-CG 4.24Å; R17-W75 HydrophobicContact CB-CH2 3.73Å; R17-W75 HydrophobicContact CB-CZ2 4Å; R17-W75 HydrophobicContact CB-CZ3 4.07Å; T18-W75 HydrophobicContact CG2-CZ3 4.19Å; L71-W75 PolarHBondContact O-N 3.43Å; E72-W75 PolarHBondContact O-N 2.82Å; W75-V77 PolarHBondContact O-N 2.82Å; W75-Y78 AromaticContact CE3-CD1 3.81Å; W75-Y78 HydrophobicContact CE3-CD1 3.81Å; W75-Y78 HydrophobicContact CE3-CE1 4.44Å; W75-Y78 HydrophobicContact CH2-CD1 4.15Å; W75-Y78 HydrophobicContact CH2-CE1 4.05Å; W75-Y78 AromaticContact CZ3-CD1 3.51Å; W75-Y78 HydrophobicContact CZ3-CD1 3.51Å; W75-Y78 AromaticContact CZ3-CE1 3.68Å; W75-Y78 HydrophobicContact CZ3-CE1 3.68Å; W75-Y78 PolarHBondContact O-N 3.14Å; W75-S79 WeakPolarHBondContact O-CB 3.43Å; W75-S79 PolarHBondContact O-N 2.83Å; W75-S79 PolarHBondContact O-OG 3.27Å; W75-S79 VanDerWaalsContact O-OG 3.09Å
76R97.5Very high93.8Very high167 Ų16753.4 Ų53.463%0.6327%0.268SS*.Hα-helixtrans-57.3-51.9177.1-174.5175.263.9-172.7-0.3110.8E72 A73 H74 Y78 S79 T80E72-R76 WeakPolarHBondContact O-CB 3.3Å; E72-R76 PolarHBondContact O-N 2.79Å; A73-R76 PolarHBondContact O-N 3.37Å; H74-R76 VanDerWaalsContact C-N 3.32Å; H74-R76 PolarHBondContact O-N 3.29Å; R76-Y78 VanDerWaalsContact C-N 3.33Å; R76-Y78 PolarHBondContact O-N 3.27Å; R76-S79 WeakPolarHBondContact CA-OG 3.08Å; R76-S79 PolarHBondContact O-N 3.47Å; R76-S79 VanDerWaalsContact O-N 3.15Å; R76-S79 PolarHBondContact O-OG 3.42Å; R76-T80 HydrophobicContact CG-CG2 4.25Å; R76-T80 WeakPolarHBondContact O-CG2 3.4Å; R76-T80 PolarHBondContact O-N 3.28Å; R76-T80 PolarHBondContact O-OG1 2.86Å
77V96.9Very high93.4Very high18 Ų1851.8 Ų51.811%0.10927%0.266CS..Hα-helixtrans-53.8-49.2177.3169.40000111.5A73 H74 W75 A81 A94 E98 C99 A102A73-V77 WeakPolarHBondContact O-CG2 3.22Å; A73-V77 PolarHBondContact O-N 2.97Å; H74-V77 PolarHBondContact O-N 3.38Å; W75-V77 PolarHBondContact O-N 2.82Å; V77-A81 VanDerWaalsContact O-CB 3.31Å; V77-A81 WeakPolarHBondContact O-CB 3.45Å; V77-A81 PolarHBondContact O-N 3.3Å; V77-A94 HydrophobicContact CG1-CB 3.81Å; V77-A94 HydrophobicContact CG2-CB 4.39Å; V77-E98 HydrophobicContact CG1-CB 4.28Å; V77-E98 HydrophobicContact CG2-CB 4.28Å; V77-C99 HydrophobicContact CG1-CB 4.39Å; V77-A102 HydrophobicContact CB-CB 4.15Å; V77-A102 HydrophobicContact CG1-CB 3.95Å
78Y96.3Very high93.4Very high26 Ų2654.6 Ų54.610%0.10228%0.283CS..Hα-helixtrans-58.9-51.6176.5166.3-97.6000111.6H74 W75 R76 T80 Y82 L103 L106 F141H74-Y78 PolarHBondContact O-N 3.45Å; W75-Y78 AromaticContact CE3-CD1 3.81Å; W75-Y78 HydrophobicContact CE3-CD1 3.81Å; W75-Y78 HydrophobicContact CE3-CE1 4.44Å; W75-Y78 HydrophobicContact CH2-CD1 4.15Å; W75-Y78 HydrophobicContact CH2-CE1 4.05Å; W75-Y78 AromaticContact CZ3-CD1 3.51Å; W75-Y78 HydrophobicContact CZ3-CD1 3.51Å; W75-Y78 AromaticContact CZ3-CE1 3.68Å; W75-Y78 HydrophobicContact CZ3-CE1 3.68Å; W75-Y78 PolarHBondContact O-N 3.14Å; R76-Y78 VanDerWaalsContact C-N 3.33Å; R76-Y78 PolarHBondContact O-N 3.27Å; Y78-T80 VanDerWaalsContact C-N 3.31Å; Y78-T80 PolarHBondContact O-N 2.75Å; Y78-Y82 AromaticContact CD2-CD1 3.76Å; Y78-Y82 HydrophobicContact CD2-CD1 3.76Å; Y78-Y82 HydrophobicContact CD2-CG 4.3Å; Y78-Y82 AromaticContact CE2-CD1 3.52Å; Y78-Y82 HydrophobicContact CE2-CD1 3.52Å; Y78-Y82 HydrophobicContact CE2-CE1 4.11Å; Y78-Y82 HydrophobicContact CE2-CG 4.47Å; Y78-Y82 WeakPolarHBondContact O-CB 3.42Å; Y78-Y82 PolarHBondContact O-N 3.23Å; Y78-L103 HydrophobicContact CD2-CD2 4.16Å; Y78-L106 HydrophobicContact CD1-CD1 3.88Å; Y78-L106 HydrophobicContact CD2-CD1 3.52Å; Y78-L106 HydrophobicContact CE2-CD1 4.19Å; Y78-L106 HydrophobicContact CG-CD1 3.35Å; Y78-F141 HydrophobicContact CE2-CE1 4.27Å; Y78-F141 AromaticContact CE2-CZ 3.98Å; Y78-F141 HydrophobicContact CE2-CZ 3.98Å; Y78-F141 AromaticContact CZ-CZ 3.73Å; Y78-F141 VanDerWaalsContact OH-CZ 3.31Å; Y78-F141 WeakPolarHBondContact OH-CZ 3.43Å
79S95.9Very high93.4Very high64 Ų6453 Ų5345%0.44828%0.275SS..Hα-helixtrans-67.7-27.3-173.366.50000114.2W75 R76W75-S79 WeakPolarHBondContact O-CB 3.43Å; W75-S79 PolarHBondContact O-N 2.83Å; W75-S79 PolarHBondContact O-OG 3.27Å; W75-S79 VanDerWaalsContact O-OG 3.09Å; R76-S79 WeakPolarHBondContact CA-OG 3.08Å; R76-S79 PolarHBondContact O-N 3.47Å; R76-S79 VanDerWaalsContact O-N 3.15Å; R76-S79 PolarHBondContact O-OG 3.42Å
80T96.5Very high93.3Very high80 Ų8052.4 Ų52.449%0.49127%0.274SS..Hα-helixtrans-101.5-38.9-176.860.80000113.2R76 Y78 L93R76-T80 HydrophobicContact CG-CG2 4.25Å; R76-T80 WeakPolarHBondContact O-CG2 3.4Å; R76-T80 PolarHBondContact O-N 3.28Å; R76-T80 PolarHBondContact O-OG1 2.86Å; Y78-T80 VanDerWaalsContact C-N 3.31Å; Y78-T80 PolarHBondContact O-N 2.75Å; T80-L93 WeakPolarHBondContact O-CD1 3.48Å
81A96.5Very high93.2Very high4 Ų456.9 Ų56.93%0.03330%0.302CS..Hα-helixtrans-104.8-25.3-16900000113.9V77 C89 D90 L93 A94V77-A81 VanDerWaalsContact O-CB 3.31Å; V77-A81 WeakPolarHBondContact O-CB 3.45Å; V77-A81 PolarHBondContact O-N 3.3Å; A81-C89 CarbonylContact O-C 3.58Å; A81-C89 WeakPolarHBondContact O-CA 3.4Å; A81-D90 PolarHBondContact O-N 3.12Å; A81-L93 HydrophobicContact CB-CB 3.8Å; A81-A94 HydrophobicContact CB-CB 3.68Å
82Y94.6Very high93.2Very high21 Ų2161 Ų618%0.08234%0.336CS..EExtended strand (participates in β ladder)trans-91.6117.8-174.9-177.6-109.1000112.3Y78 Y84 T88 L103 P140Y78-Y82 AromaticContact CD2-CD1 3.76Å; Y78-Y82 HydrophobicContact CD2-CD1 3.76Å; Y78-Y82 HydrophobicContact CD2-CG 4.3Å; Y78-Y82 AromaticContact CE2-CD1 3.52Å; Y78-Y82 HydrophobicContact CE2-CD1 3.52Å; Y78-Y82 HydrophobicContact CE2-CE1 4.11Å; Y78-Y82 HydrophobicContact CE2-CG 4.47Å; Y78-Y82 WeakPolarHBondContact O-CB 3.42Å; Y78-Y82 PolarHBondContact O-N 3.23Å; Y82-Y84 HydrophobicContact CE1-CD2 4.04Å; Y82-Y84 HydrophobicContact CE1-CG 4.48Å; Y82-Y84 PolarHBondContact O-N 3.4Å; Y82-T88 WeakPolarHBondContact CD2-O 3.48Å; Y82-L103 HydrophobicContact CD1-CD2 3.85Å; Y82-L103 HydrophobicContact CD2-CD1 3.81Å; Y82-L103 HydrophobicContact CD2-CD2 3.93Å; Y82-L103 HydrophobicContact CD2-CG 4.39Å; Y82-L103 HydrophobicContact CE1-CD2 3.82Å; Y82-L103 HydrophobicContact CE2-CD1 3.69Å; Y82-L103 HydrophobicContact CE2-CD2 3.92Å; Y82-L103 HydrophobicContact CE2-CG 4.46Å; Y82-L103 HydrophobicContact CG-CD2 3.88Å; Y82-P140 HydrophobicContact CE1-CG 4.38Å; Y82-P140 WeakPolarHBondContact OH-CD 3.35Å
83N90.9Very high93.1Very high64 Ų6463.4 Ų63.434%0.34235%0.35SS..EExtended strand (participates in β ladder)trans-85.399.3170.6-172.7-39000109.7M85 Q86 G87 T88N83-M85 VanDerWaalsContact C-N 3.26Å; N83-M85 PolarHBondContact O-N 3.1Å; N83-M85 PolarHBondContact OD1-N 3Å; N83-Q86 HydrophobicContact CB-CB 4.15Å; N83-Q86 PolarHBondContact O-N 3.49Å; N83-Q86 PolarHBondContact OD1-N 3.26Å; N83-G87 PolarHBondContact O-N 3.47Å; N83-T88 PolarHBondContact N-O 3.07Å; N83-T88 PolarHBondContact O-N 2.93Å
84Y84.9Confident93Very high28 Ų2863.1 Ų63.111%0.1135%0.348CS..THydrogen-bonded Turntrans-56.6-38.5-179.5-178.9-88.3000113.1Y82 R139 F141 L143Y82-Y84 HydrophobicContact CE1-CD2 4.04Å; Y82-Y84 HydrophobicContact CE1-CG 4.48Å; Y82-Y84 PolarHBondContact O-N 3.4Å; Y84-R139 VanDerWaalsContact CD1-NH1 3.3Å; Y84-R139 HydrophobicContact CE2-CB 4Å; Y84-R139 HydrophobicContact CE2-CG 4.42Å; Y84-R139 VanDerWaalsContact CZ-CD 3.47Å; Y84-R139 WeakPolarHBondContact O-CD 3.43Å; Y84-R139 PolarHBondContact O-NE 3.34Å; Y84-R139 VanDerWaalsContact O-NE 3.16Å; Y84-R139 PolarHBondContact O-NH1 2.81Å; Y84-F141 AromaticContact CD2-CE2 3.94Å; Y84-F141 HydrophobicContact CD2-CE2 3.94Å; Y84-F141 HydrophobicContact CD2-CZ 4.36Å; Y84-F141 AromaticContact CE2-CD2 3.81Å; Y84-F141 HydrophobicContact CE2-CD2 3.81Å; Y84-F141 AromaticContact CE2-CE2 3.61Å; Y84-F141 HydrophobicContact CE2-CE2 3.61Å; Y84-F141 HydrophobicContact CE2-CZ 4.38Å; Y84-F141 WeakPolarHBondContact CE2-O 3.45Å; Y84-F141 PolarHBondContact OH-O 2.77Å; Y84-L143 HydrophobicContact CD1-CB 4.31Å; Y84-L143 HydrophobicContact CD1-CD2 4.35Å; Y84-L143 HydrophobicContact CE1-CB 3.61Å; Y84-L143 HydrophobicContact CE1-CD2 4.46Å; Y84-L143 WeakPolarHBondContact CE1-O 3.25Å; Y84-L143 HydrophobicContact CE2-CB 3.91Å; Y84-L143 HydrophobicContact CG-CD2 4.49Å; Y84-L143 VanDerWaalsContact CZ-CB 3.41Å; Y84-L143 PolarHBondContact OH-N 3.15Å; Y84-L143 PolarHBondContact OH-O 3.29Å
85M81Confident92.8Very high137 Ų13765.8 Ų65.868%0.67537%0.365SS*.THydrogen-bonded Turntrans-72.3-30.9-177.6-70.8-58.3-72.500113.4N83 R139N83-M85 VanDerWaalsContact C-N 3.26Å; N83-M85 PolarHBondContact O-N 3.1Å; N83-M85 PolarHBondContact OD1-N 3Å; M85-R139 PolarHBondContact O-NH2 3.14Å
86Q86.1Confident92.5Very high138 Ų13867.5 Ų67.565%0.64538%0.378SS*.THydrogen-bonded Turntrans-92.3-20.2177.1-66.1179.7-300112.6N83 T88N83-Q86 HydrophobicContact CB-CB 4.15Å; N83-Q86 PolarHBondContact O-N 3.49Å; N83-Q86 PolarHBondContact OD1-N 3.26Å; Q86-T88 VanDerWaalsContact C-N 3.28Å; Q86-T88 HydrophobicContact CB-CG2 4.21Å; Q86-T88 VanDerWaalsContact CB-OG1 3.25Å; Q86-T88 WeakPolarHBondContact CB-OG1 3.47Å; Q86-T88 PolarHBondContact OE1-OG1 3.07Å
87G85.3Confident92.3Very high39 Ų3964 Ų6440%0.40237%0.369SS..THydrogen-bonded Turntrans70.725.5-173.100000112.9N83N83-G87 PolarHBondContact O-N 3.47Å
88T91.2Very high92.1Very high66 Ų6667.1 Ų67.141%0.40538%0.382SS..EExtended strand (participates in β ladder)trans-122.4153.6-171.953.90000111.4Y82 N83 Q86Y82-T88 WeakPolarHBondContact CD2-O 3.48Å; N83-T88 PolarHBondContact N-O 3.07Å; N83-T88 PolarHBondContact O-N 2.93Å; Q86-T88 VanDerWaalsContact C-N 3.28Å; Q86-T88 HydrophobicContact CB-CG2 4.21Å; Q86-T88 VanDerWaalsContact CB-OG1 3.25Å; Q86-T88 WeakPolarHBondContact CB-OG1 3.47Å; Q86-T88 PolarHBondContact OE1-OG1 3.07Å
89C92Very high92Very high34 Ų3465.9 Ų65.923%0.2338%0.378CS..EExtended strand (participates in β ladder)trans-106.8133.4173.9-53.50000109.6A81 T91 C99A81-C89 CarbonylContact O-C 3.58Å; A81-C89 WeakPolarHBondContact O-CA 3.4Å; C89-T91 PolarHBondContact O-N 2.82Å; C89-C99 HydrophobicContact CB-CB 3.64Å; C89-C99 WeakPolarHBondContact CB-SG 3.4Å; C89-C99 WeakPolarHBondContact SG-CB 3.43Å; C89-C99 CovalentContact SG-SG 2.02Å; C89-C99 PolarHBondContact SG-SG 2.87Å
90D95.3Very high92Very high78 Ų7866.5 Ų66.542%0.41738%0.378SS..  trans-75.4106170.9-172-13.7000109.9A81 A92 L93 A94A81-D90 PolarHBondContact O-N 3.12Å; D90-A92 PolarHBondContact O-N 2.89Å; D90-A92 VanDerWaalsContact OD1-CB 3.23Å; D90-A92 WeakPolarHBondContact OD1-CB 3.27Å; D90-A92 PolarHBondContact OD1-N 3.42Å; D90-L93 HydrophobicContact CB-CB 4.48Å; D90-L93 HydrophobicContact CB-CD1 4.22Å; D90-L93 HydrophobicContact CB-CG 4.35Å; D90-L93 PolarHBondContact O-N 2.81Å; D90-A94 PolarHBondContact O-N 2.67Å
91T93.7Very high91.9Very high97 Ų9762.9 Ų62.960%0.59536%0.356SS*.THydrogen-bonded Turntrans-68.1-11.3-179.455.10000113.8C89 L93 A94 N96C89-T91 PolarHBondContact O-N 2.82Å; T91-L93 VanDerWaalsContact C-N 3.3Å; T91-A94 WeakPolarHBondContact CA-O 3.3Å; T91-N96 WeakPolarHBondContact CG2-OD1 3.32Å
92A95Very high91.9Very high88 Ų8862.7 Ų62.773%0.72735%0.354SS*.THydrogen-bonded Turntrans-76.8-19.3171.300000112.5D90D90-A92 PolarHBondContact O-N 2.89Å; D90-A92 VanDerWaalsContact OD1-CB 3.23Å; D90-A92 WeakPolarHBondContact OD1-CB 3.27Å; D90-A92 PolarHBondContact OD1-N 3.42Å
93L95Very high92Very high105 Ų10561.7 Ų61.755%0.5535%0.35SS..THydrogen-bonded Turntrans-109.5-29.9-174.9-62.7178.8000113.6T80 A81 D90 T91T80-L93 WeakPolarHBondContact O-CD1 3.48Å; A81-L93 HydrophobicContact CB-CB 3.8Å; D90-L93 HydrophobicContact CB-CB 4.48Å; D90-L93 HydrophobicContact CB-CD1 4.22Å; D90-L93 HydrophobicContact CB-CG 4.35Å; D90-L93 PolarHBondContact O-N 2.81Å; T91-L93 VanDerWaalsContact C-N 3.3Å
94A93.5Very high92.3Very high7 Ų759.2 Ų59.26%0.05834%0.337CS..SBendtrans-150.1149.7174.900000110.6V77 A81 D90 T91 E98V77-A94 HydrophobicContact CG1-CB 3.81Å; V77-A94 HydrophobicContact CG2-CB 4.39Å; A81-A94 HydrophobicContact CB-CB 3.68Å; D90-A94 PolarHBondContact O-N 2.67Å; T91-A94 WeakPolarHBondContact CA-O 3.3Å; A94-E98 HydrophobicContact CB-CB 4.27Å
95T93.5Very high92.8Very high64 Ų6457.9 Ų57.939%0.39333%0.332SS..  trans-64.3157.3170.860.30000111E97 E98 C99T95-E97 PolarHBondContact O-N 3.47Å; T95-E98 WeakPolarHBondContact CB-OE2 3.31Å; T95-E98 WeakPolarHBondContact CG2-OE2 3.4Å; T95-E98 PolarHBondContact N-OE2 3.03Å; T95-E98 PolarHBondContact O-N 2.91Å; T95-E98 WeakPolarHBondContact OG1-CB 3.5Å; T95-E98 VanDerWaalsContact OG1-CD 3.23Å; T95-E98 WeakPolarHBondContact OG1-CG 3.18Å; T95-E98 PolarHBondContact OG1-N 2.74Å; T95-E98 VanDerWaalsContact OG1-N 3.14Å; T95-E98 PolarHBondContact OG1-OE2 2.88Å; T95-C99 PolarHBondContact O-N 2.93Å
96N91.3Very high93.6Very high92 Ų9251.4 Ų51.449%0.49230%0.3SS..Hα-helixtrans-58-38.9175.3-76.8-29.4000111T91 C99 V100T91-N96 WeakPolarHBondContact CG2-OD1 3.32Å; N96-C99 PolarHBondContact O-N 3.04Å; N96-V100 WeakPolarHBondContact O-CB 3.37Å; N96-V100 VanDerWaalsContact O-CG2 3.23Å; N96-V100 WeakPolarHBondContact O-CG2 3.44Å; N96-V100 PolarHBondContact O-N 3.23Å
97E92.3Very high94Very high94 Ų9445.1 Ų45.144%0.43927%0.27SS..Hα-helixtrans-62.8-50.5177.6-65.272.3-16100110.9L46 T95 C99 V100 N101L46-E97 HydrophobicContact CB-CB 4.33Å; T95-E97 PolarHBondContact O-N 3.47Å; E97-C99 VanDerWaalsContact C-N 3.28Å; E97-C99 PolarHBondContact O-N 2.93Å; E97-V100 PolarHBondContact O-N 2.84Å; E97-N101 WeakPolarHBondContact O-CB 3.35Å; E97-N101 PolarHBondContact O-N 2.74Å; E97-N101 PolarHBondContact O-ND2 3.23Å
98E94Very high94.4Very high83 Ų8345.2 Ų45.239%0.38826%0.259SS..Hα-helixtrans-57.3-43.9177.3-76.5166.3137.500111.7V77 A94 T95 N101 A102V77-E98 HydrophobicContact CG1-CB 4.28Å; V77-E98 HydrophobicContact CG2-CB 4.28Å; A94-E98 HydrophobicContact CB-CB 4.27Å; T95-E98 WeakPolarHBondContact CB-OE2 3.31Å; T95-E98 WeakPolarHBondContact CG2-OE2 3.4Å; T95-E98 PolarHBondContact N-OE2 3.03Å; T95-E98 PolarHBondContact O-N 2.91Å; T95-E98 WeakPolarHBondContact OG1-CB 3.5Å; T95-E98 VanDerWaalsContact OG1-CD 3.23Å; T95-E98 WeakPolarHBondContact OG1-CG 3.18Å; T95-E98 PolarHBondContact OG1-N 2.74Å; T95-E98 VanDerWaalsContact OG1-N 3.14Å; T95-E98 PolarHBondContact OG1-OE2 2.88Å; E98-N101 PolarHBondContact O-N 2.9Å; E98-A102 PolarHBondContact O-N 3.4Å
99C94.4Very high94.3Very high1 Ų144.3 Ų44.31%0.00725%0.251CS..Hα-helixtrans-65.3-44.8178.8-161.80000111.8V77 C89 T95 N96 E97 N101 A102 L103V77-C99 HydrophobicContact CG1-CB 4.39Å; C89-C99 HydrophobicContact CB-CB 3.64Å; C89-C99 WeakPolarHBondContact CB-SG 3.4Å; C89-C99 WeakPolarHBondContact SG-CB 3.43Å; C89-C99 CovalentContact SG-SG 2.02Å; C89-C99 PolarHBondContact SG-SG 2.87Å; T95-C99 PolarHBondContact O-N 2.93Å; N96-C99 PolarHBondContact O-N 3.04Å; E97-C99 VanDerWaalsContact C-N 3.28Å; E97-C99 PolarHBondContact O-N 2.93Å; C99-N101 VanDerWaalsContact C-N 3.28Å; C99-N101 PolarHBondContact O-N 2.99Å; C99-A102 PolarHBondContact O-N 3.46Å; C99-L103 WeakPolarHBondContact O-CB 3.01Å; C99-L103 WeakPolarHBondContact O-CG 3.29Å; C99-L103 PolarHBondContact O-N 2.95Å
100V94.2Very high93.8Very high76 Ų7643.1 Ų43.146%0.46124%0.244SC..Hα-helixtrans-60-40.9177.7169.20000111.6N96 E97 L103 Q104N96-V100 WeakPolarHBondContact O-CB 3.37Å; N96-V100 VanDerWaalsContact O-CG2 3.23Å; N96-V100 WeakPolarHBondContact O-CG2 3.44Å; N96-V100 PolarHBondContact O-N 3.23Å; E97-V100 PolarHBondContact O-N 2.84Å; V100-L103 PolarHBondContact O-N 2.82Å; V100-Q104 PolarHBondContact O-N 3.24Å
101N95.9Very high92.9Very high4 Ų439.4 Ų39.42%0.02122%0.224CC..Hα-helixtrans-65.9-43.7178-77.1-62.8000112.7L46 S57 F58 E97 E98 C99 Q104 M105L46-N101 PolarHBondContact O-ND2 3.04Å; S57-N101 WeakPolarHBondContact CA-OD1 3.47Å; S57-N101 WeakPolarHBondContact CB-O 3.48Å; F58-N101 VanDerWaalsContact CD2-OD1 3.22Å; F58-N101 WeakPolarHBondContact CD2-OD1 3.03Å; F58-N101 PolarHBondContact N-OD1 2.91Å; E97-N101 WeakPolarHBondContact O-CB 3.35Å; E97-N101 PolarHBondContact O-N 2.74Å; E97-N101 PolarHBondContact O-ND2 3.23Å; E98-N101 PolarHBondContact O-N 2.9Å; C99-N101 VanDerWaalsContact C-N 3.28Å; C99-N101 PolarHBondContact O-N 2.99Å; N101-Q104 PolarHBondContact O-N 2.83Å; N101-M105 PolarHBondContact O-N 3.46Å
102A96.5Very high92.5Very high0 Ų037.8 Ų37.80%021%0.21CC..Hα-helixtrans-62.1-42.4174.500000112H74 V77 E98 C99 Q104 M105 L106H74-A102 HydrophobicContact CB-CB 4.18Å; H74-A102 WeakPolarHBondContact O-CB 3.35Å; V77-A102 HydrophobicContact CB-CB 4.15Å; V77-A102 HydrophobicContact CG1-CB 3.95Å; E98-A102 PolarHBondContact O-N 3.4Å; C99-A102 PolarHBondContact O-N 3.46Å; A102-Q104 PolarHBondContact O-N 2.92Å; A102-M105 WeakPolarHBondContact O-CB 3.33Å; A102-M105 PolarHBondContact O-N 3.14Å; A102-L106 WeakPolarHBondContact O-CG 3.35Å; A102-L106 PolarHBondContact O-N 3.32Å; A102-L106 VanDerWaalsContact O-N 3.13Å
103L95.9Very high92.2Very high0 Ų033.6 Ų33.60%018%0.175CC..Hα-helixtrans-69.2-31.3179.8-67.5172.6000113Y78 Y82 C99 V100 L106 W107 R134 P140Y78-L103 HydrophobicContact CD2-CD2 4.16Å; Y82-L103 HydrophobicContact CD1-CD2 3.85Å; Y82-L103 HydrophobicContact CD2-CD1 3.81Å; Y82-L103 HydrophobicContact CD2-CD2 3.93Å; Y82-L103 HydrophobicContact CD2-CG 4.39Å; Y82-L103 HydrophobicContact CE1-CD2 3.82Å; Y82-L103 HydrophobicContact CE2-CD1 3.69Å; Y82-L103 HydrophobicContact CE2-CD2 3.92Å; Y82-L103 HydrophobicContact CE2-CG 4.46Å; Y82-L103 HydrophobicContact CG-CD2 3.88Å; C99-L103 WeakPolarHBondContact O-CB 3.01Å; C99-L103 WeakPolarHBondContact O-CG 3.29Å; C99-L103 PolarHBondContact O-N 2.95Å; V100-L103 PolarHBondContact O-N 2.82Å; L103-L106 CarbonylContact O-C 3.54Å; L103-L106 PolarHBondContact O-N 2.8Å; L103-W107 PolarHBondContact O-N 3.41Å; L103-R134 VanDerWaalsContact CB-NH1 3.33Å; L103-R134 VanDerWaalsContact CD1-NH1 3.26Å; L103-P140 HydrophobicContact CD2-CB 4.19Å; L103-P140 HydrophobicContact CD2-CG 3.69Å
104Q96.5Very high92Very high12 Ų1228.6 Ų28.66%0.05615%0.149CC..Hα-helixtrans-67-42.2172175.761.571.200111.5G55 Y56 V100 N101 A102 L106 W107 Y130 A132G55-Q104 VanDerWaalsContact CA-OE1 3.32Å; Y56-Q104 WeakPolarHBondContact O-CG 3.41Å; V100-Q104 PolarHBondContact O-N 3.24Å; N101-Q104 PolarHBondContact O-N 2.83Å; A102-Q104 PolarHBondContact O-N 2.92Å; Q104-L106 PolarHBondContact O-N 2.93Å; Q104-W107 WeakPolarHBondContact O-CB 3.32Å; Q104-W107 PolarHBondContact O-N 3.29Å; Q104-W107 VanDerWaalsContact O-N 3.17Å; Q104-Y130 HydrophobicContact CG-CD2 3.93Å; Q104-Y130 HydrophobicContact CG-CE2 4.05Å; Q104-A132 PolarHBondContact NE2-O 3.11Å
105M96.4Very high92.1Very high1 Ų128.5 Ų28.51%0.00515%0.148CC..Hα-helixtrans-59.8-34.5175.4-174.4-115.4100.600111.5I14 R15 L71 H74 N101 A102I14-M105 HydrophobicContact CB-CE 4.23Å; I14-M105 HydrophobicContact CG2-CE 3.88Å; I14-M105 HydrophobicContact CG2-SD 4.15Å; R15-M105 HydrophobicContact CG-CE 3.5Å; R15-M105 VanDerWaalsContact CG-CE 3.5Å; R15-M105 PolarHBondContact NH1-O 3.5Å; L71-M105 HydrophobicContact CD2-CG 4.31Å; L71-M105 HydrophobicContact CD2-SD 4.39Å; H74-M105 HydrophobicContact CB-SD 4.27Å; N101-M105 PolarHBondContact O-N 3.46Å; A102-M105 WeakPolarHBondContact O-CB 3.33Å; A102-M105 PolarHBondContact O-N 3.14Å
106L96.8Very high92.2Very high1 Ų126 Ų261%0.00513%0.134CC..THydrogen-bonded Turntrans-91.54.9179.4-66.4169.8000114.4I14 R15 T18 Y78 A102 L103 Q104 F108 P140 F141I14-L106 HydrophobicContact CG2-CD2 4.34Å; R15-L106 HydrophobicContact CG-CD2 4.42Å; T18-L106 HydrophobicContact CG2-CD2 3.76Å; Y78-L106 HydrophobicContact CD1-CD1 3.88Å; Y78-L106 HydrophobicContact CD2-CD1 3.52Å; Y78-L106 HydrophobicContact CE2-CD1 4.19Å; Y78-L106 HydrophobicContact CG-CD1 3.35Å; A102-L106 WeakPolarHBondContact O-CG 3.35Å; A102-L106 PolarHBondContact O-N 3.32Å; A102-L106 VanDerWaalsContact O-N 3.13Å; L103-L106 CarbonylContact O-C 3.54Å; L103-L106 PolarHBondContact O-N 2.8Å; Q104-L106 PolarHBondContact O-N 2.93Å; L106-F108 PolarHBondContact O-N 3.08Å; L106-P140 HydrophobicContact CB-CB 4.32Å; L106-F141 HydrophobicContact CB-CD1 4.42Å; L106-F141 HydrophobicContact CB-CE1 4.16Å; L106-F141 WeakPolarHBondContact O-CD1 3.47Å
107W95.9Very high92.3Very high5 Ų525.1 Ų25.12%0.01912%0.124CC..  trans-59.2133.5180-172.1-109.2000111.5R15 L103 Q104 E109 R134 Y135 R139 P140R15-W107 VanDerWaalsContact CZ-O 3.22Å; R15-W107 PolarHBondContact NH1-O 3.31Å; R15-W107 PolarHBondContact NH2-O 3.04Å; L103-W107 PolarHBondContact O-N 3.41Å; Q104-W107 WeakPolarHBondContact O-CB 3.32Å; Q104-W107 PolarHBondContact O-N 3.29Å; Q104-W107 VanDerWaalsContact O-N 3.17Å; W107-E109 VanDerWaalsContact C-N 3.29Å; W107-E109 PolarHBondContact O-N 3.3Å; W107-R134 HydrophobicContact CB-CB 4.42Å; W107-R134 HydrophobicContact CD2-CB 3.81Å; W107-R134 HydrophobicContact CD2-CG 4.29Å; W107-R134 HydrophobicContact CE3-CB 3.55Å; W107-R134 HydrophobicContact CE3-CG 3.53Å; W107-R134 HydrophobicContact CG-CB 4.17Å; W107-R134 HydrophobicContact CZ3-CB 4.14Å; W107-R134 HydrophobicContact CZ3-CG 3.71Å; W107-Y135 AromaticContact CH2-CD2 3.63Å; W107-Y135 HydrophobicContact CH2-CD2 3.63Å; W107-Y135 HydrophobicContact CH2-CG 4.22Å; W107-Y135 AromaticContact CZ2-CD2 3.38Å; W107-Y135 HydrophobicContact CZ2-CD2 3.38Å; W107-Y135 AromaticContact CZ2-CE2 3.93Å; W107-Y135 HydrophobicContact CZ2-CE2 3.93Å; W107-Y135 HydrophobicContact CZ2-CG 4.24Å; W107-R139 WeakPolarHBondContact CZ3-O 3.41Å; W107-P140 CarbonylContact C-O 3.56Å; W107-P140 HydrophobicContact CE3-CB 4.42Å
108F92.1Very high92.5Very high41 Ų4124.4 Ų24.418%0.1812%0.12CC..SBendtrans-63.5-33.7-165.480-83.3000113.3R15 N22 E24 L106 G110 P140 F141R15-F108 PolarHBondContact NH2-O 3.25Å; R15-F108 VanDerWaalsContact NH2-O 3.16Å; N22-F108 WeakPolarHBondContact ND2-CD2 3.47Å; N22-F108 VanDerWaalsContact ND2-CG 3.33Å; N22-F108 WeakPolarHBondContact ND2-CG 2.84Å; E24-F108 WeakPolarHBondContact CB-O 3.49Å; E24-F108 PolarHBondContact N-O 3.16Å; L106-F108 PolarHBondContact O-N 3.08Å; F108-G110 PolarHBondContact O-N 2.85Å; F108-P140 WeakPolarHBondContact CB-O 3.36Å; F108-P140 PolarHBondContact N-O 3.5Å; F108-F141 HydrophobicContact CB-CB 3.88Å
109E89.6Confident92.5Very high48 Ų4827.3 Ų27.322%0.22413%0.132CC..  trans-70122.7177.5-62.8-171.310300109.9E24 W107 A132 R154E24-E109 WeakPolarHBondContact OE2-CA 2.93Å; W107-E109 VanDerWaalsContact C-N 3.29Å; W107-E109 PolarHBondContact O-N 3.3Å; E109-A132 HydrophobicContact CB-CB 3.58Å; E109-R154 IonicContact OE1-CZ 2.84Å; E109-R154 IonicContact OE1-NH1 3.59Å; E109-R154 PolarHBondContact OE1-NH1 3.05Å; E109-R154 IonicContact OE1-NH2 3.68Å; E109-R154 PolarHBondContact OE1-NH2 2.83Å
110G81.6Confident92.5Very high8 Ų827.6 Ų27.68%0.08213%0.134CC..  trans-91.8-141.4-178.800000110.5E24 C25 F108E24-G110 PolarHBondContact OE2-N 2.75Å; C25-G110 WeakPolarHBondContact O-CA 3.25Å; F108-G110 PolarHBondContact O-N 2.85Å
111G77.5Confident92.5Very high1 Ų129.8 Ų29.81%0.0115%0.149CC..EExtended strand (participates in β ladder)trans107.7-157.5-177.900000112.4C25 M26 T27C25-G111 PolarHBondContact O-N 2.77Å; M26-G111 CarbonylContact C-O 3.08Å; M26-G111 VanDerWaalsContact CA-O 3.3Å; M26-G111 WeakPolarHBondContact CA-O 3.46Å; T27-G111 PolarHBondContact N-O 3.23Å; T27-G111 WeakPolarHBondContact OG1-CA 3.49Å; T27-G111 PolarHBondContact OG1-O 3.05Å
112E83.9Confident92.4Very high63 Ų6336.6 Ų36.629%0.29419%0.186SC..EExtended strand (participates in β ladder)trans-82.5153.5178.9-58.9-179.1155.800111.2G28 L33 Q131G28-E112 WeakPolarHBondContact O-CA 3.49Å; L33-E112 HydrophobicContact CD1-CB 4.45Å; L33-E112 VanDerWaalsContact CD1-O 3.29Å; L33-E112 WeakPolarHBondContact CD1-O 3.46Å; E112-Q131 HydrophobicContact CB-CG 4.48Å; E112-Q131 WeakPolarHBondContact O-CG 3.28Å; E112-Q131 PolarHBondContact O-N 3.36Å
113F89.7Confident92.3Very high0 Ų037.8 Ų37.80%019%0.194CC..EExtended strand (participates in β ladder)trans-147.2169.917577-70.3000109.5F7 L8 H11 M26 G28 W29 S30 C115 A129 Y130F7-F113 HydrophobicContact CB-CE2 4.1Å; F7-F113 HydrophobicContact CB-CZ 4.04Å; L8-F113 HydrophobicContact CB-CE1 4.23Å; L8-F113 HydrophobicContact CB-CZ 4.31Å; L8-F113 HydrophobicContact CD1-CE1 3.78Å; H11-F113 HydrophobicContact CB-CZ 4.48Å; H11-F113 AromaticContact CE1-CE2 3.39Å; H11-F113 WeakPolarHBondContact CE1-CE2 3.43Å; H11-F113 AromaticContact ND1-CE2 3.49Å; H11-F113 WeakPolarHBondContact ND1-CE2 3.5Å; H11-F113 AromaticContact ND1-CZ 3.66Å; H11-F113 AromaticContact NE2-CE2 3.95Å; M26-F113 HydrophobicContact CB-CD1 3.89Å; M26-F113 HydrophobicContact CB-CE1 3.85Å; M26-F113 HydrophobicContact CG-CD1 4.06Å; M26-F113 HydrophobicContact CG-CE1 4.2Å; M26-F113 HydrophobicContact SD-CD1 4.19Å; G28-F113 WeakPolarHBondContact O-CD1 3.46Å; G28-F113 PolarHBondContact O-N 3.47Å; W29-F113 CarbonylContact C-O 3.58Å; W29-F113 WeakPolarHBondContact CA-O 3.28Å; W29-F113 HydrophobicContact CZ3-CE2 4.46Å; S30-F113 PolarHBondContact N-O 3.26Å; F113-C115 VanDerWaalsContact CE2-SG 3.52Å; F113-A129 CarbonylContact C-O 3.59Å; F113-A129 VanDerWaalsContact CA-O 3.23Å; F113-A129 WeakPolarHBondContact CA-O 3.49Å; F113-A129 VanDerWaalsContact CB-O 3.29Å; F113-A129 WeakPolarHBondContact CB-O 3.45Å; F113-Y130 HydrophobicContact CB-CD1 3.58Å; F113-Y130 HydrophobicContact CB-CE1 4.03Å; F113-Y130 HydrophobicContact CB-CG 4.35Å; F113-Y130 HydrophobicContact CD2-CD1 4.49Å; F113-Y130 HydrophobicContact CD2-CE1 4.07Å; F113-Y130 HydrophobicContact CG-CD1 4.24Å; F113-Y130 HydrophobicContact CG-CE1 4.22Å
114G91.4Very high92.2Very high0 Ų041.1 Ų41.10%021%0.207CC..EExtended strand (participates in β ladder)trans-152.9143.7172.800000110.3A37 C128 A129A37-G114 WeakPolarHBondContact CB-O 3.37Å; G114-C128 CarbonylContact O-C 3.51Å; G114-C128 WeakPolarHBondContact O-CA 3.05Å; G114-A129 PolarHBondContact N-O 3.11Å; G114-A129 PolarHBondContact O-N 2.81Å
115C95.5Very high92.1Very high5 Ų540.7 Ų40.73%0.03421%0.205CC..EExtended strand (participates in β ladder)trans-121158.5-176.9-53.70000111.9M2 F7 W29 F113 A127 C128M2-C115 VanDerWaalsContact SD-C 3.58Å; M2-C115 HydrophobicContact SD-CB 3.86Å; M2-C115 VanDerWaalsContact SD-O 3.41Å; F7-C115 HydrophobicContact CD1-CB 4.19Å; F7-C115 VanDerWaalsContact CD1-SG 3.56Å; F7-C115 HydrophobicContact CD2-CB 4.38Å; F7-C115 HydrophobicContact CE1-CB 4.04Å; F7-C115 HydrophobicContact CE2-CB 4.25Å; F7-C115 HydrophobicContact CG-CB 4.35Å; F7-C115 HydrophobicContact CZ-CB 4.06Å; W29-C115 HydrophobicContact CH2-CB 3.84Å; W29-C115 WeakPolarHBondContact CH2-O 3.47Å; W29-C115 WeakPolarHBondContact CZ2-O 3.47Å; W29-C115 HydrophobicContact CZ3-CB 4.13Å; F113-C115 VanDerWaalsContact CE2-SG 3.52Å; C115-A127 CarbonylContact C-O 3.5Å; C115-A127 WeakPolarHBondContact CA-O 3.42Å; C115-A127 WeakPolarHBondContact CB-O 3.18Å; C115-C128 HydrophobicContact CB-CB 4.09Å; C115-C128 WeakPolarHBondContact CB-SG 3.27Å; C115-C128 WeakPolarHBondContact SG-CB 3.4Å; C115-C128 CovalentContact SG-SG 2.04Å; C115-C128 PolarHBondContact SG-SG 3.2Å
116A95.1Very high92.1Very high11 Ų1141 Ų419%0.09121%0.207CC..EExtended strand (participates in β ladder)trans-146.9157.7175.800000110.7A37 A38 T126 A127A37-A116 HydrophobicContact CB-CB 4.04Å; A38-A116 HydrophobicContact CB-CB 3.6Å; A116-T126 CarbonylContact O-C 3.55Å; A116-T126 WeakPolarHBondContact O-CA 3.44Å; A116-A127 PolarHBondContact N-O 2.9Å; A116-A127 PolarHBondContact O-N 3.36Å
117R93.6Very high92Very high74 Ų7441 Ų4128%0.27921%0.207SC..EExtended strand (participates in β ladder)trans-126.3134.9179.8-90171-168.3-175-7.2108.5M2 L65 T66 M125 T126M2-R117 HydrophobicContact CE-CB 3.45Å; M2-R117 VanDerWaalsContact CE-CB 3.45Å; M2-R117 HydrophobicContact CE-CG 3.38Å; L65-R117 PolarHBondContact O-NH1 2.9Å; L65-R117 VanDerWaalsContact O-NH1 3.15Å; L65-R117 PolarHBondContact O-NH2 3.01Å; T66-R117 VanDerWaalsContact C-NH2 3.27Å; T66-R117 PolarHBondContact O-NH2 3.49Å; R117-M125 CarbonylContact C-O 3.56Å; R117-M125 WeakPolarHBondContact CA-O 3.41Å; R117-T126 HydrophobicContact CG-CG2 4.21Å; R117-T126 VanDerWaalsContact CG-OG1 3.27Å; R117-T126 WeakPolarHBondContact CG-OG1 3.07Å; R117-T126 PolarHBondContact NE-OG1 3.19Å
118E95.3Very high92.1Very high78 Ų7841 Ų4136%0.36421%0.207SC..EExtended strand (participates in β ladder)trans-123.6142.1176.9-172.161.3-129.100110.1A41 M125A41-E118 HydrophobicContact CB-CB 3.71Å; A41-E118 WeakPolarHBondContact O-CB 3.03Å; E118-M125 PolarHBondContact N-O 3.28Å; E118-M125 PolarHBondContact O-N 3.22Å
119K95.2Very high92.3Very high145 Ų14539 Ų3963%0.6320%0.199SC*.EExtended strand (participates in β ladder)trans-90.9103.3170.1-175.1179.7179.3-178.20108.7Y124K119-Y124 HydrophobicContact CB-CD1 4.46Å; K119-Y124 HydrophobicContact CB-CE1 4.34Å; K119-Y124 HydrophobicContact CD-CE1 4.28Å; K119-Y124 HydrophobicContact CG-CD1 4.42Å; K119-Y124 HydrophobicContact CG-CE1 4.01Å
120C94.4Very high92.6Very high7 Ų737 Ų375%0.04719%0.189CC..EExtended strand (participates in β ladder)trans-80.4166173.1-60.30000110.6C44 N122 S123C44-C120 VanDerWaalsContact CA-SG 3.54Å; C44-C120 HydrophobicContact CB-CB 3.83Å; C44-C120 WeakPolarHBondContact CB-SG 3.04Å; C44-C120 WeakPolarHBondContact SG-CA 3.29Å; C44-C120 WeakPolarHBondContact SG-CB 3.36Å; C44-C120 CovalentContact SG-SG 2.04Å; C44-C120 PolarHBondContact SG-SG 2.94Å; C120-N122 PolarHBondContact O-N 3.02Å; C120-N122 VanDerWaalsContact O-N 3.09Å; C120-S123 CarbonylContact C-O 3.54Å; C120-S123 WeakPolarHBondContact CA-O 3Å; C120-S123 WeakPolarHBondContact CB-O 3.2Å; C120-S123 PolarHBondContact N-O 3.4Å; C120-S123 PolarHBondContact O-N 3.32Å; C120-S123 VanDerWaalsContact O-O 3.07Å
121P93.7Very high92.9Very high121 Ų12141.4 Ų41.479%0.78621%0.208SC*.THydrogen-bonded Turntrans-51.6-38.7-175-3136.5000115.1
122N93Very high93.4Very high148 Ų14842.1 Ų42.179%0.79121%0.214SC*.THydrogen-bonded Turntrans-129.211.4-177-61.8-39.9000113.6C120C120-N122 PolarHBondContact O-N 3.02Å; C120-N122 VanDerWaalsContact O-N 3.09Å
123S95.2Very high93.8Very high25 Ų2542.8 Ų42.818%0.17522%0.215CC..EExtended strand (participates in β ladder)trans-156.6169.4-175.365.60000112.3S60 S61 C120S60-S123 WeakPolarHBondContact OG-CB 3.13Å; S60-S123 PolarHBondContact OG-OG 3.13Å; S61-S123 CarbonylContact O-C 3.47Å; S61-S123 VanDerWaalsContact O-CA 3.25Å; S61-S123 WeakPolarHBondContact O-CA 3.39Å; S61-S123 VanDerWaalsContact O-CB 3.25Å; S61-S123 WeakPolarHBondContact O-CB 3.32Å; C120-S123 CarbonylContact C-O 3.54Å; C120-S123 WeakPolarHBondContact CA-O 3Å; C120-S123 WeakPolarHBondContact CB-O 3.2Å; C120-S123 PolarHBondContact N-O 3.4Å; C120-S123 PolarHBondContact O-N 3.32Å; C120-S123 VanDerWaalsContact O-O 3.07Å
124Y94.6Very high94Very high70 Ų7044.5 Ų44.528%0.27522%0.222SC..EExtended strand (participates in β ladder)trans-111.2120.9169.9-66.4-93.3000108S60 S61 Q64 K119S60-Y124 WeakPolarHBondContact CA-O 3.33Å; S61-Y124 PolarHBondContact N-O 2.87Å; S61-Y124 VanDerWaalsContact N-O 3.08Å; S61-Y124 PolarHBondContact O-N 3.43Å; Q64-Y124 HydrophobicContact CB-CD1 3.89Å; Q64-Y124 HydrophobicContact CB-CD2 4.1Å; Q64-Y124 HydrophobicContact CB-CE1 3.92Å; Q64-Y124 HydrophobicContact CB-CE2 4.17Å; Q64-Y124 HydrophobicContact CB-CG 3.95Å; Q64-Y124 HydrophobicContact CG-CD1 4.06Å; Q64-Y124 HydrophobicContact CG-CE1 4.26Å; Q64-Y124 HydrophobicContact CG-CG 4.44Å; K119-Y124 HydrophobicContact CB-CD1 4.46Å; K119-Y124 HydrophobicContact CB-CE1 4.34Å; K119-Y124 HydrophobicContact CD-CE1 4.28Å; K119-Y124 HydrophobicContact CG-CD1 4.42Å; K119-Y124 HydrophobicContact CG-CE1 4.01Å
125M93.9Very high93.7Very high3 Ų351.8 Ų51.82%0.01525%0.25CS..EExtended strand (participates in β ladder)trans-100.1128.8177.4-178159.2-72.500109.8A41 C44 N45 L46 F58 H59 R117 E118A41-M125 HydrophobicContact CB-CG 4.49Å; C44-M125 VanDerWaalsContact C-CE 3.5Å; N45-M125 WeakPolarHBondContact O-CE 3.47Å; L46-M125 HydrophobicContact CD2-CE 3.8Å; L46-M125 HydrophobicContact CG-CE 4.35Å; F58-M125 HydrophobicContact CD1-SD 4.33Å; H59-M125 CarbonylContact O-C 3.54Å; H59-M125 WeakPolarHBondContact O-CA 3.21Å; R117-M125 CarbonylContact C-O 3.56Å; R117-M125 WeakPolarHBondContact CA-O 3.41Å; E118-M125 PolarHBondContact N-O 3.28Å; E118-M125 PolarHBondContact O-N 3.22Å
126T95.4Very high93Very high8 Ų856.6 Ų56.65%0.04928%0.28CS..EExtended strand (participates in β ladder)trans-106.6127.9165.5-58.20000108F7 F58 H59 V70 A116 R117F7-T126 HydrophobicContact CE1-CG2 4.15Å; F7-T126 HydrophobicContact CZ-CG2 3.79Å; F58-T126 CarbonylContact C-O 3.4Å; F58-T126 WeakPolarHBondContact CA-O 3.4Å; H59-T126 PolarHBondContact N-O 3.45Å; H59-T126 PolarHBondContact O-N 3.33Å; V70-T126 HydrophobicContact CG1-CG2 4.22Å; A116-T126 CarbonylContact O-C 3.55Å; A116-T126 WeakPolarHBondContact O-CA 3.44Å; R117-T126 HydrophobicContact CG-CG2 4.21Å; R117-T126 VanDerWaalsContact CG-OG1 3.27Å; R117-T126 WeakPolarHBondContact CG-OG1 3.07Å; R117-T126 PolarHBondContact NE-OG1 3.19Å
127A96.1Very high92.1Very high0 Ų063.6 Ų63.60%032%0.316CS..EExtended strand (participates in β ladder)trans-117143.2170.700000109.5A37 A41 S57 F58 C115 A116A37-A127 HydrophobicContact CB-CB 4.26Å; A37-A127 WeakPolarHBondContact O-CB 3.31Å; A41-A127 HydrophobicContact CB-CB 3.84Å; S57-A127 CarbonylContact O-C 3.51Å; S57-A127 VanDerWaalsContact O-CA 3.27Å; S57-A127 WeakPolarHBondContact O-CA 3.23Å; F58-A127 HydrophobicContact CD1-CB 3.63Å; F58-A127 HydrophobicContact CE1-CB 3.63Å; C115-A127 CarbonylContact C-O 3.5Å; C115-A127 WeakPolarHBondContact CA-O 3.42Å; C115-A127 WeakPolarHBondContact CB-O 3.18Å; A116-A127 PolarHBondContact N-O 2.9Å; A116-A127 PolarHBondContact O-N 3.36Å
128C97Very high91.6Very high4 Ų462.5 Ų62.53%0.02732%0.32CS..EExtended strand (participates in β ladder)trans-125.9133.3168.1-65.30000109.3Y56 S57 G114 C115 Y130Y56-C128 CarbonylContact C-O 3.13Å; Y56-C128 VanDerWaalsContact CA-O 3.26Å; Y56-C128 WeakPolarHBondContact CA-O 3.33Å; S57-C128 PolarHBondContact N-O 3.15Å; S57-C128 PolarHBondContact O-N 2.98Å; G114-C128 CarbonylContact O-C 3.51Å; G114-C128 WeakPolarHBondContact O-CA 3.05Å; C115-C128 HydrophobicContact CB-CB 4.09Å; C115-C128 WeakPolarHBondContact CB-SG 3.27Å; C115-C128 WeakPolarHBondContact SG-CB 3.4Å; C115-C128 CovalentContact SG-SG 2.04Å; C115-C128 PolarHBondContact SG-SG 3.2Å; C128-Y130 HydrophobicContact CB-CE1 4.42Å; C128-Y130 HydrophobicContact CB-CE2 3.86Å; C128-Y130 WeakPolarHBondContact CB-OH 3.47Å; C128-Y130 WeakPolarHBondContact O-CE2 3.42Å
129A97Very high91.1Very high0 Ų063.1 Ų63.10%032%0.318CS..EExtended strand (participates in β ladder)trans-106.7136.117500000109.8L33 A36 A37 G55 Y56 F113 G114L33-A129 HydrophobicContact CB-CB 4.13Å; L33-A129 HydrophobicContact CD2-CB 4.28Å; L33-A129 VanDerWaalsContact O-CB 3.32Å; L33-A129 WeakPolarHBondContact O-CB 3.35Å; A36-A129 HydrophobicContact CB-CB 4.23Å; A37-A129 HydrophobicContact CB-CB 4.04Å; G55-A129 CarbonylContact O-C 3.51Å; G55-A129 WeakPolarHBondContact O-CA 3.27Å; Y56-A129 HydrophobicContact CD1-CB 3.71Å; Y56-A129 HydrophobicContact CE1-CB 3.44Å; Y56-A129 VanDerWaalsContact CE1-CB 3.44Å; F113-A129 CarbonylContact C-O 3.59Å; F113-A129 VanDerWaalsContact CA-O 3.23Å; F113-A129 WeakPolarHBondContact CA-O 3.49Å; F113-A129 VanDerWaalsContact CB-O 3.29Å; F113-A129 WeakPolarHBondContact CB-O 3.45Å; G114-A129 PolarHBondContact N-O 3.11Å; G114-A129 PolarHBondContact O-N 2.81Å
130Y95.3Very high90.9Very high6 Ų656.2 Ų56.22%0.02429%0.288CS..EExtended strand (participates in β ladder)trans-121.8149.8-174.9-53.8-87.9000110.4H11 M26 R54 G55 S57 Q104 F113 C128 A132H11-Y130 AromaticContact CD2-CE1 3.96Å; H11-Y130 AromaticContact NE2-CE1 3.68Å; H11-Y130 AromaticContact NE2-CZ 3.69Å; H11-Y130 PolarHBondContact NE2-OH 2.94Å; M26-Y130 HydrophobicContact CE-CD1 3.61Å; M26-Y130 HydrophobicContact CE-CE1 3.74Å; M26-Y130 HydrophobicContact SD-CD1 4.28Å; R54-Y130 WeakPolarHBondContact CA-O 3.35Å; R54-Y130 WeakPolarHBondContact CB-O 3.44Å; G55-Y130 PolarHBondContact N-O 2.83Å; G55-Y130 PolarHBondContact O-N 2.68Å; S57-Y130 WeakPolarHBondContact OG-CE2 3.47Å; S57-Y130 PolarHBondContact OG-OH 3.3Å; Q104-Y130 HydrophobicContact CG-CD2 3.93Å; Q104-Y130 HydrophobicContact CG-CE2 4.05Å; F113-Y130 HydrophobicContact CB-CD1 3.58Å; F113-Y130 HydrophobicContact CB-CE1 4.03Å; F113-Y130 HydrophobicContact CB-CG 4.35Å; F113-Y130 HydrophobicContact CD2-CD1 4.49Å; F113-Y130 HydrophobicContact CD2-CE1 4.07Å; F113-Y130 HydrophobicContact CG-CD1 4.24Å; F113-Y130 HydrophobicContact CG-CE1 4.22Å; C128-Y130 HydrophobicContact CB-CE1 4.42Å; C128-Y130 HydrophobicContact CB-CE2 3.86Å; C128-Y130 WeakPolarHBondContact CB-OH 3.47Å; C128-Y130 WeakPolarHBondContact O-CE2 3.42Å; Y130-A132 VanDerWaalsContact C-N 3.27Å; Y130-A132 PolarHBondContact O-N 3.4Å
131Q87.8Confident90.8Very high101 Ų10156.1 Ų56.147%0.47229%0.287SS..SBendtrans-58.6-39.4173.4-75.5178.1-29.800112.4L33 E112L33-Q131 HydrophobicContact CD1-CG 3.78Å; E112-Q131 HydrophobicContact CB-CG 4.48Å; E112-Q131 WeakPolarHBondContact O-CG 3.28Å; E112-Q131 PolarHBondContact O-N 3.36Å
132A88.5Confident90.3Very high16 Ų1651.4 Ų51.413%0.13226%0.259CS..SBendtrans-103.2131.3-178.400000112.1Q104 E109 Y130Q104-A132 PolarHBondContact NE2-O 3.11Å; E109-A132 HydrophobicContact CB-CB 3.58Å; Y130-A132 VanDerWaalsContact C-N 3.27Å; Y130-A132 PolarHBondContact O-N 3.4Å
133K93Very high89.7Confident76 Ų7647.1 Ų47.133%0.3324%0.235SC..PPolyproline II helixtrans-92.3134.9172.3-175.6176.3-174.6172.70110.6A50 D52 E53A50-K133 PolarHBondContact O-NZ 2.91Å; D52-K133 WeakPolarHBondContact O-CD 3.29Å; D52-K133 PolarHBondContact O-NZ 3.16Å; E53-K133 VanDerWaalsContact O-CB 3.28Å; E53-K133 WeakPolarHBondContact O-CB 3.05Å
134R92.1Very high88.6Confident37 Ų3750.5 Ų50.514%0.1425%0.251CS..PPolyproline II helixtrans-61.4140.7172.3160.5176.7171.2-143.2-3.9111.5L103 W107 T136L103-R134 VanDerWaalsContact CB-NH1 3.33Å; L103-R134 VanDerWaalsContact CD1-NH1 3.26Å; W107-R134 HydrophobicContact CB-CB 4.42Å; W107-R134 HydrophobicContact CD2-CB 3.81Å; W107-R134 HydrophobicContact CD2-CG 4.29Å; W107-R134 HydrophobicContact CE3-CB 3.55Å; W107-R134 HydrophobicContact CE3-CG 3.53Å; W107-R134 HydrophobicContact CG-CB 4.17Å; W107-R134 HydrophobicContact CZ3-CB 4.14Å; W107-R134 HydrophobicContact CZ3-CG 3.71Å; R134-T136 PolarHBondContact NH2-O 2.97Å
135Y86.6Confident87.4Confident152 Ų15251.2 Ų51.260%0.59627%0.272SS*.PPolyproline II helixtrans-80.3131163.1-59.5-65.5000110.9W107 D137 S138W107-Y135 AromaticContact CH2-CD2 3.63Å; W107-Y135 HydrophobicContact CH2-CD2 3.63Å; W107-Y135 HydrophobicContact CH2-CG 4.22Å; W107-Y135 AromaticContact CZ2-CD2 3.38Å; W107-Y135 HydrophobicContact CZ2-CD2 3.38Å; W107-Y135 AromaticContact CZ2-CE2 3.93Å; W107-Y135 HydrophobicContact CZ2-CE2 3.93Å; W107-Y135 HydrophobicContact CZ2-CG 4.24Å; Y135-D137 VanDerWaalsContact C-N 3.34Å; Y135-D137 PolarHBondContact O-N 2.9Å; Y135-S138 PolarHBondContact O-N 2.83Å
136T79.6Confident86.4Confident106 Ų10659.1 Ų59.165%0.6531%0.314SS*.THydrogen-bonded Turntrans-61.3-40-171.647.50000113R134 S138R134-T136 PolarHBondContact NH2-O 2.97Å; T136-S138 VanDerWaalsContact C-N 3.34Å; T136-S138 PolarHBondContact O-N 3.46Å
137D76.7Confident85Confident158 Ų15862.2 Ų62.285%0.84533%0.33SS*.THydrogen-bonded Turntrans-98.619.8-173.6-50.6-35.4000112.7Y135Y135-D137 VanDerWaalsContact C-N 3.34Å; Y135-D137 PolarHBondContact O-N 2.9Å
138S82.4Confident84.2Confident52 Ų5266.2 Ų66.236%0.36436%0.355SS..SBendtrans-119.5149-178.6-63.70000111.5Y135 T136Y135-S138 PolarHBondContact O-N 2.83Å; T136-S138 VanDerWaalsContact C-N 3.34Å; T136-S138 PolarHBondContact O-N 3.46Å
139R85.6Confident83.4Confident90 Ų9067.6 Ų67.634%0.3436%0.364SS..  trans-65.6146.2168.1-59.7-173.1-171-162.10.4109.2Y84 M85 W107 F141Y84-R139 VanDerWaalsContact CD1-NH1 3.3Å; Y84-R139 HydrophobicContact CE2-CB 4Å; Y84-R139 HydrophobicContact CE2-CG 4.42Å; Y84-R139 VanDerWaalsContact CZ-CD 3.47Å; Y84-R139 WeakPolarHBondContact O-CD 3.43Å; Y84-R139 PolarHBondContact O-NE 3.34Å; Y84-R139 VanDerWaalsContact O-NE 3.16Å; Y84-R139 PolarHBondContact O-NH1 2.81Å; M85-R139 PolarHBondContact O-NH2 3.14Å; W107-R139 WeakPolarHBondContact CZ3-O 3.41Å; R139-F141 PolarHBondContact O-N 3.22Å
140P90.3Very high82.5Confident0 Ų068.3 Ų68.30%037%0.369CS..SBendtrans-64.6-27.9-174.827.3-37000112.9Y82 L103 L106 W107 F108Y82-P140 HydrophobicContact CE1-CG 4.38Å; Y82-P140 WeakPolarHBondContact OH-CD 3.35Å; L103-P140 HydrophobicContact CD2-CB 4.19Å; L103-P140 HydrophobicContact CD2-CG 3.69Å; L106-P140 HydrophobicContact CB-CB 4.32Å; W107-P140 CarbonylContact C-O 3.56Å; W107-P140 HydrophobicContact CE3-CB 4.42Å; F108-P140 WeakPolarHBondContact CB-O 3.36Å; F108-P140 PolarHBondContact N-O 3.5Å
141F93.5Very high81.5Confident6 Ų671.5 Ų71.53%0.02639%0.389CS..SBendtrans-155.6174.4-179.248.3-103.8000110.4T18 A20 I23 Y78 Y84 L106 F108 R139 L143T18-F141 HydrophobicContact CG2-CD1 4.27Å; T18-F141 HydrophobicContact CG2-CE1 3.49Å; T18-F141 VanDerWaalsContact CG2-CE1 3.49Å; T18-F141 HydrophobicContact CG2-CZ 3.62Å; A20-F141 HydrophobicContact CB-CB 3.84Å; A20-F141 HydrophobicContact CB-CD1 4.47Å; A20-F141 HydrophobicContact CB-CD2 3.34Å; A20-F141 HydrophobicContact CB-CE2 3.96Å; A20-F141 HydrophobicContact CB-CG 3.63Å; I23-F141 HydrophobicContact CD1-CD1 4.15Å; Y78-F141 HydrophobicContact CE2-CE1 4.27Å; Y78-F141 AromaticContact CE2-CZ 3.98Å; Y78-F141 HydrophobicContact CE2-CZ 3.98Å; Y78-F141 AromaticContact CZ-CZ 3.73Å; Y78-F141 VanDerWaalsContact OH-CZ 3.31Å; Y78-F141 WeakPolarHBondContact OH-CZ 3.43Å; Y84-F141 AromaticContact CD2-CE2 3.94Å; Y84-F141 HydrophobicContact CD2-CE2 3.94Å; Y84-F141 HydrophobicContact CD2-CZ 4.36Å; Y84-F141 AromaticContact CE2-CD2 3.81Å; Y84-F141 HydrophobicContact CE2-CD2 3.81Å; Y84-F141 AromaticContact CE2-CE2 3.61Å; Y84-F141 HydrophobicContact CE2-CE2 3.61Å; Y84-F141 HydrophobicContact CE2-CZ 4.38Å; Y84-F141 WeakPolarHBondContact CE2-O 3.45Å; Y84-F141 PolarHBondContact OH-O 2.77Å; L106-F141 HydrophobicContact CB-CD1 4.42Å; L106-F141 HydrophobicContact CB-CE1 4.16Å; L106-F141 WeakPolarHBondContact O-CD1 3.47Å; F108-F141 HydrophobicContact CB-CB 3.88Å; R139-F141 PolarHBondContact O-N 3.22Å; F141-L143 HydrophobicContact CD2-CB 4.1Å; F141-L143 HydrophobicContact CE2-CB 3.94Å; F141-L143 HydrophobicContact CE2-CD2 4.29Å
142A81.9Confident81.2Confident22 Ų2271.2 Ų71.218%0.18239%0.389CS..  trans-87.5124.9171.600000110.2A20 Q21 N22 M152A20-A142 CarbonylContact C-O 3.56Å; A20-A142 WeakPolarHBondContact CA-O 3.23Å; A20-A142 VanDerWaalsContact CB-O 3.29Å; A20-A142 WeakPolarHBondContact CB-O 3.4Å; Q21-A142 PolarHBondContact N-O 3.34Å; Q21-A142 VanDerWaalsContact OE1-C 3.28Å; Q21-A142 PolarHBondContact OE1-O 3.42Å; N22-A142 HydrophobicContact CB-CB 4.31Å; N22-A142 WeakPolarHBondContact OD1-CB 3.38Å; N22-A142 PolarHBondContact OD1-N 2.83Å; A142-M152 HydrophobicContact CB-SD 4.03Å
143L80.6Confident80.3Confident57 Ų5772 Ų7230%0.29839%0.393SS..  trans-138.3106.8173.5-168.270000107.8Y84 F141Y84-L143 HydrophobicContact CD1-CB 4.31Å; Y84-L143 HydrophobicContact CD1-CD2 4.35Å; Y84-L143 HydrophobicContact CE1-CB 3.61Å; Y84-L143 HydrophobicContact CE1-CD2 4.46Å; Y84-L143 WeakPolarHBondContact CE1-O 3.25Å; Y84-L143 HydrophobicContact CE2-CB 3.91Å; Y84-L143 HydrophobicContact CG-CD2 4.49Å; Y84-L143 VanDerWaalsContact CZ-CB 3.41Å; Y84-L143 PolarHBondContact OH-N 3.15Å; Y84-L143 PolarHBondContact OH-O 3.29Å; F141-L143 HydrophobicContact CD2-CB 4.1Å; F141-L143 HydrophobicContact CE2-CB 3.94Å; F141-L143 HydrophobicContact CE2-CD2 4.29Å
144L72.3Confident78.8Confident96 Ų9673.1 Ų73.150%0.50340%0.395SS..  trans-112.6137.9172.6-69.6170.4000108.3Q21 L147Q21-L144 PolarHBondContact NE2-O 3.35Å; L144-L147 HydrophobicContact CB-CD1 3.9Å; L144-L147 HydrophobicContact CB-CG 4.27Å; L144-L147 HydrophobicContact CD1-CD1 3.7Å; L144-L147 HydrophobicContact CG-CD1 4.44Å
145A70Confident77Confident86 Ų8677 Ų7771%0.71143%0.429SS*.THydrogen-bonded Turntrans-57.114517200000109.8L147A145-L147 PolarHBondContact O-N 2.84Å; A145-L147 VanDerWaalsContact O-N 3.13Å
146D72.5Confident75.2Confident169 Ų16973.1 Ų73.190%0.90442%0.423SS*.THydrogen-bonded Turntrans66.94.8175.1-46.7-44.8000116.9
147L65.5Low74.4Confident73 Ų7369.9 Ų69.938%0.38240%0.4SS..PPolyproline II helixtrans-101.5129.2171.7-65-174.6000111.2Q21 L144 A145 V151Q21-L147 HydrophobicContact CG-CB 3.82Å; Q21-L147 PolarHBondContact NE2-O 3.39Å; L144-L147 HydrophobicContact CB-CD1 3.9Å; L144-L147 HydrophobicContact CB-CG 4.27Å; L144-L147 HydrophobicContact CD1-CD1 3.7Å; L144-L147 HydrophobicContact CG-CD1 4.44Å; A145-L147 PolarHBondContact O-N 2.84Å; A145-L147 VanDerWaalsContact O-N 3.13Å; L147-V151 HydrophobicContact CB-CG1 4.38Å; L147-V151 HydrophobicContact CB-CG2 4.39Å; L147-V151 HydrophobicContact CD1-CG2 4.09Å
148P79.2Confident73.5Confident83 Ų8364.7 Ų64.754%0.53938%0.375SS..PPolyproline II helixtrans-65.2163.6178.323.3-29.3000111.8Q21 V151Q21-P148 WeakPolarHBondContact CG-O 3.49Å; P148-V151 HydrophobicContact CB-CG1 4.37Å; P148-V151 HydrophobicContact CG-CG1 3.55Å; P148-V151 WeakPolarHBondContact O-CG1 3.38Å
149P82.1Confident72.7Confident33 Ų3363.6 Ų63.621%0.21436%0.364CS..THydrogen-bonded Turntrans-54.6155.4172.5-23.632.5000112E19 V151 K163E19-P149 HydrophobicContact CB-CG 3.96Å; P149-V151 VanDerWaalsContact C-N 3.28Å; P149-V151 PolarHBondContact O-N 2.83Å; P149-K163 HydrophobicContact CB-CB 3.73Å; P149-K163 HydrophobicContact CB-CG 4.25Å; P149-K163 HydrophobicContact CG-CB 3.93Å; P149-K163 HydrophobicContact CG-CD 4.11Å; P149-K163 HydrophobicContact CG-CG 3.98Å
150C76.4Confident72.3Confident15 Ų1562.6 Ų62.610%0.10137%0.37CS..THydrogen-bonded Turntrans66.26.7173.5-48.80000117.7A20 Q21 M152 C153 C160 K163 L164A20-C150 PolarHBondContact O-N 3.28Å; Q21-C150 CarbonylContact O-C 3.58Å; Q21-C150 WeakPolarHBondContact O-CA 3.41Å; Q21-C150 PolarHBondContact O-N 3.25Å; C150-M152 PolarHBondContact O-N 3.25Å; C150-C153 VanDerWaalsContact CA-SG 3.54Å; C150-C153 WeakPolarHBondContact CB-SG 3.34Å; C150-C153 PolarHBondContact O-N 2.72Å; C150-C153 PolarHBondContact O-SG 3.2Å; C150-C160 HydrophobicContact CB-CB 3.29Å; C150-C160 WeakPolarHBondContact CB-SG 3.1Å; C150-C160 WeakPolarHBondContact SG-CA 3.28Å; C150-C160 WeakPolarHBondContact SG-CB 3.28Å; C150-C160 CovalentContact SG-SG 2.04Å; C150-C160 PolarHBondContact SG-SG 3.38Å; C150-K163 VanDerWaalsContact SG-C 3.54Å; C150-L164 VanDerWaalsContact SG-C 3.54Å
151V75.8Confident71.4Confident73 Ų7366.8 Ų66.844%0.44239%0.386SS..THydrogen-bonded Turntrans-67.6-18.3-179.4-29.50000113.6Q21 L147 P148 P149Q21-V151 HydrophobicContact CB-CG2 4.23Å; Q21-V151 HydrophobicContact CG-CG1 4.39Å; Q21-V151 HydrophobicContact CG-CG2 4Å; Q21-V151 PolarHBondContact O-N 3.32Å; L147-V151 HydrophobicContact CB-CG1 4.38Å; L147-V151 HydrophobicContact CB-CG2 4.39Å; L147-V151 HydrophobicContact CD1-CG2 4.09Å; P148-V151 HydrophobicContact CB-CG1 4.37Å; P148-V151 HydrophobicContact CG-CG1 3.55Å; P148-V151 WeakPolarHBondContact O-CG1 3.38Å; P149-V151 VanDerWaalsContact C-N 3.28Å; P149-V151 PolarHBondContact O-N 2.83Å
152M79.6Confident70.9Confident96 Ų9673.4 Ų73.447%0.47342%0.417SS..THydrogen-bonded Turntrans-113.628.5-176.7-61.3-176.682.100111.7Q21 N22 A142 C150Q21-M152 HydrophobicContact CB-CB 3.93Å; Q21-M152 HydrophobicContact CB-CG 3.8Å; Q21-M152 HydrophobicContact CB-SD 4.06Å; Q21-M152 CarbonylContact O-C 3.59Å; Q21-M152 WeakPolarHBondContact O-CA 2.96Å; Q21-M152 PolarHBondContact O-N 3.19Å; N22-M152 HydrophobicContact CB-CB 3.95Å; N22-M152 WeakPolarHBondContact CB-O 3.42Å; A142-M152 HydrophobicContact CB-SD 4.03Å; C150-M152 PolarHBondContact O-N 3.25Å
153C69.6Low71.2Confident33 Ų3376.7 Ų76.722%0.22343%0.427CS..  trans-63.5140173.8-66.30000112.4C150 Y157 C165C150-C153 VanDerWaalsContact CA-SG 3.54Å; C150-C153 WeakPolarHBondContact CB-SG 3.34Å; C150-C153 PolarHBondContact O-N 2.72Å; C150-C153 PolarHBondContact O-SG 3.2Å; C153-Y157 VanDerWaalsContact CB-O 3.25Å; C153-Y157 WeakPolarHBondContact CB-O 3.37Å; C153-C165 WeakPolarHBondContact CA-SG 3.26Å; C153-C165 HydrophobicContact CB-CB 3.79Å; C153-C165 WeakPolarHBondContact CB-SG 3.49Å; C153-C165 WeakPolarHBondContact SG-CA 3.29Å; C153-C165 WeakPolarHBondContact SG-CB 3.28Å; C153-C165 CovalentContact SG-SG 2.03Å; C153-C165 PolarHBondContact SG-SG 3.37Å
154R63.4Low71.4Confident98 Ų9874 Ų7437%0.3741%0.414SS..  trans-69.5155.6172.2-64.3-167.2-71.1-168.6-3.8110.3E24 E109 S156 Y157E24-R154 IonicContact OE1-CZ 2.89Å; E24-R154 IonicContact OE1-NE 2.63Å; E24-R154 PolarHBondContact OE1-NE 3.02Å; E24-R154 IonicContact OE1-NH2 2.72Å; E24-R154 PolarHBondContact OE1-NH2 3.23Å; E24-R154 IonicContact OE2-CZ 3.05Å; E24-R154 IonicContact OE2-NH2 3.33Å; E24-R154 PolarHBondContact OE2-NH2 2.89Å; E109-R154 IonicContact OE1-CZ 2.84Å; E109-R154 IonicContact OE1-NH1 3.59Å; E109-R154 PolarHBondContact OE1-NH1 3.05Å; E109-R154 IonicContact OE1-NH2 3.68Å; E109-R154 PolarHBondContact OE1-NH2 2.83Å; R154-S156 PolarHBondContact O-N 2.72Å; R154-S156 VanDerWaalsContact O-N 3.1Å; R154-Y157 CarbonylContact O-C 3.34Å; R154-Y157 VanDerWaalsContact O-C 3.24Å; R154-Y157 PolarHBondContact O-N 2.76Å
155S52.9Low71.8Confident120 Ų12069.5 Ų69.584%0.83939%0.39SS*.THydrogen-bonded Turntrans-59-24.4177.754.30000113.7P158S155-P158 WeakPolarHBondContact O-CD 3.5Å
156S49.8Very low71.8Confident69 Ų6966.1 Ų66.148%0.48336%0.361SS..THydrogen-bonded Turntrans-77.7-19.1173.546.70000114.3R154 P158R154-S156 PolarHBondContact O-N 2.72Å; R154-S156 VanDerWaalsContact O-N 3.1Å; S156-P158 VanDerWaalsContact C-CD 3.44Å
157Y61.7Low71.3Confident39 Ų3959.4 Ų59.415%0.15333%0.329CS..SBendtrans-127.952.8178.4-68.6-100.7000111.7E24 T27 C153 R154 I159 C165 S166 A167E24-Y157 HydrophobicContact CB-CD1 4.13Å; E24-Y157 HydrophobicContact CB-CE1 4.38Å; E24-Y157 HydrophobicContact CB-CG 4.43Å; E24-Y157 HydrophobicContact CG-CD1 4.17Å; E24-Y157 HydrophobicContact CG-CD2 4.23Å; E24-Y157 HydrophobicContact CG-CG 3.96Å; E24-Y157 WeakPolarHBondContact OE1-CD2 3.34Å; T27-Y157 HydrophobicContact CG2-CE1 3.85Å; C153-Y157 VanDerWaalsContact CB-O 3.25Å; C153-Y157 WeakPolarHBondContact CB-O 3.37Å; R154-Y157 CarbonylContact O-C 3.34Å; R154-Y157 VanDerWaalsContact O-C 3.24Å; R154-Y157 PolarHBondContact O-N 2.76Å; Y157-I159 VanDerWaalsContact C-N 3.27Å; Y157-I159 PolarHBondContact O-N 2.85Å; Y157-C165 WeakPolarHBondContact CD1-O 3.13Å; Y157-S166 CarbonylContact C-O 3.57Å; Y157-S166 WeakPolarHBondContact CA-O 3.24Å; Y157-A167 HydrophobicContact CD1-CB 4.06Å; Y157-A167 HydrophobicContact CE1-CB 4.02Å
158P59.3Low71.2Confident49 Ų4957.3 Ų57.332%0.31832%0.322SS..  trans-77.9-9.7-163.234.2-37000113.9S155 S156 A168S155-P158 WeakPolarHBondContact O-CD 3.5Å; S156-P158 VanDerWaalsContact C-CD 3.44Å; P158-A168 HydrophobicContact CG-CB 4.25Å
159I65.7Low70.9Confident28 Ų2857.4 Ų57.414%0.14432%0.317CS..EExtended strand (participates in β ladder)trans-94.6124.5-173-57.5-165.8000109.4Y157 R161 S166 A168Y157-I159 VanDerWaalsContact C-N 3.27Å; Y157-I159 PolarHBondContact O-N 2.85Å; I159-R161 PolarHBondContact O-N 2.83Å; I159-S166 PolarHBondContact N-O 3.32Å; I159-S166 WeakPolarHBondContact O-CB 3.44Å; I159-S166 PolarHBondContact O-N 2.77Å; I159-A168 HydrophobicContact CD1-CB 3.81Å; I159-A168 HydrophobicContact CG1-CB 4.08Å
160C76.3Confident70.6Confident70 Ų7058 Ų5847%0.47332%0.32SS..EExtended strand (participates in β ladder)trans-81.7116.6167.9-166.50000110.4C150 L164C150-C160 HydrophobicContact CB-CB 3.29Å; C150-C160 WeakPolarHBondContact CB-SG 3.1Å; C150-C160 WeakPolarHBondContact SG-CA 3.28Å; C150-C160 WeakPolarHBondContact SG-CB 3.28Å; C150-C160 CovalentContact SG-SG 2.04Å; C150-C160 PolarHBondContact SG-SG 3.38Å; C160-L164 WeakPolarHBondContact CA-O 3.44Å
161R72Confident71.1Confident87 Ų8759.3 Ų59.333%0.32833%0.326SS..EExtended strand (participates in β ladder)trans-131.4131.4171.6177.6178.5-70-174.50.7108.8I159 K163 L164 S166 T212I159-R161 PolarHBondContact O-N 2.83Å; R161-K163 PolarHBondContact O-N 3.21Å; R161-L164 PolarHBondContact N-O 2.94Å; R161-L164 WeakPolarHBondContact O-CA 3.4Å; R161-L164 WeakPolarHBondContact O-CB 3.41Å; R161-L164 PolarHBondContact O-N 3.45Å; R161-S166 WeakPolarHBondContact CB-OG 3.34Å; R161-T212 VanDerWaalsContact CZ-OG1 3.24Å; R161-T212 PolarHBondContact NH1-OG1 2.93Å; R161-T212 PolarHBondContact NH2-OG1 2.99Å
162E81.4Confident71.7Confident146 Ų14656.1 Ų56.168%0.68231%0.307SS*.THydrogen-bonded Turntrans50.937178.5-65.1171.2-167.100112.3L164E162-L164 VanDerWaalsContact C-N 3.26Å; E162-L164 PolarHBondContact O-N 3.48Å
163K89Confident72.1Confident90 Ų9052.1 Ų52.139%0.39129%0.288SS..THydrogen-bonded Turntrans6620.8-177.8-48.5179.1-175.4175.30114.8E19 P149 C150 R161E19-K163 HydrophobicContact CG-CD 3.97Å; E19-K163 IonicContact OE1-NZ 3.13Å; E19-K163 PolarHBondContact OE1-NZ 2.92Å; P149-K163 HydrophobicContact CB-CB 3.73Å; P149-K163 HydrophobicContact CB-CG 4.25Å; P149-K163 HydrophobicContact CG-CB 3.93Å; P149-K163 HydrophobicContact CG-CD 4.11Å; P149-K163 HydrophobicContact CG-CG 3.98Å; C150-K163 VanDerWaalsContact SG-C 3.54Å; R161-K163 PolarHBondContact O-N 3.21Å
164L85.7Confident73.1Confident2 Ų251.6 Ų51.61%0.0128%0.281CS..EExtended strand (participates in β ladder)trans-119.8145.5176.2-58.1174.6000111.9N12 R15 I23 C25 C150 C160 R161 E162 S166N12-L164 HydrophobicContact CB-CD1 3.77Å; R15-L164 HydrophobicContact CB-CD2 3.7Å; I23-L164 HydrophobicContact CB-CD2 4.44Å; I23-L164 HydrophobicContact CG1-CD2 4.2Å; I23-L164 HydrophobicContact CG2-CD2 3.58Å; I23-L164 CarbonylContact O-C 3.14Å; I23-L164 WeakPolarHBondContact O-CA 2.88Å; C25-L164 HydrophobicContact CB-CD1 4.41Å; C25-L164 WeakPolarHBondContact SG-CB 3.29Å; C150-L164 VanDerWaalsContact SG-C 3.54Å; C160-L164 WeakPolarHBondContact CA-O 3.44Å; R161-L164 PolarHBondContact N-O 2.94Å; R161-L164 WeakPolarHBondContact O-CA 3.4Å; R161-L164 WeakPolarHBondContact O-CB 3.41Å; R161-L164 PolarHBondContact O-N 3.45Å; E162-L164 VanDerWaalsContact C-N 3.26Å; E162-L164 PolarHBondContact O-N 3.48Å; L164-S166 PolarHBondContact O-N 3.08Å; L164-S166 VanDerWaalsContact O-N 3.13Å
165C80.3Confident74.3Confident0 Ų047 Ų470%026%0.264CS..EExtended strand (participates in β ladder)trans-69.5101.1166.5-60.30000109.6I23 E24 C25 C153 Y157I23-C165 WeakPolarHBondContact O-CB 3.31Å; I23-C165 PolarHBondContact O-N 3.09Å; E24-C165 CarbonylContact C-O 3.59Å; E24-C165 WeakPolarHBondContact CA-O 3.1Å; E24-C165 HydrophobicContact CB-CB 4.48Å; E24-C165 HydrophobicContact CG-CB 3.98Å; C25-C165 PolarHBondContact N-O 2.72Å; C153-C165 WeakPolarHBondContact CA-SG 3.26Å; C153-C165 HydrophobicContact CB-CB 3.79Å; C153-C165 WeakPolarHBondContact CB-SG 3.49Å; C153-C165 WeakPolarHBondContact SG-CA 3.29Å; C153-C165 WeakPolarHBondContact SG-CB 3.28Å; C153-C165 CovalentContact SG-SG 2.03Å; C153-C165 PolarHBondContact SG-SG 3.37Å; Y157-C165 WeakPolarHBondContact CD1-O 3.13Å
166S70.2Confident76Confident15 Ų1543.6 Ų43.611%0.10523%0.233CC..EExtended strand (participates in β ladder)trans-92.4144.5177.3-68.10000111.4C25 Y157 I159 R161 L164C25-S166 VanDerWaalsContact SG-CA 3.57Å; C25-S166 PolarHBondContact SG-OG 2.8Å; Y157-S166 CarbonylContact C-O 3.57Å; Y157-S166 WeakPolarHBondContact CA-O 3.24Å; I159-S166 PolarHBondContact N-O 3.32Å; I159-S166 WeakPolarHBondContact O-CB 3.44Å; I159-S166 PolarHBondContact O-N 2.77Å; R161-S166 WeakPolarHBondContact CB-OG 3.34Å; L164-S166 PolarHBondContact O-N 3.08Å; L164-S166 VanDerWaalsContact O-N 3.13Å
167A61.5Low77.6Confident28 Ų2840.4 Ų40.423%0.23121%0.21CC..  trans-57.9141.7162.300000108.3Y157 L169Y157-A167 HydrophobicContact CD1-CB 4.06Å; Y157-A167 HydrophobicContact CE1-CB 4.02Å; A167-L169 PolarHBondContact O-N 2.87Å
168A63.6Low78.4Confident29 Ų2941.9 Ų41.924%0.2422%0.221CC..SBendtrans-64.1-13.9178.600000113.1P158 I159 P211P158-A168 HydrophobicContact CG-CB 4.25Å; I159-A168 HydrophobicContact CD1-CB 3.81Å; I159-A168 HydrophobicContact CG1-CB 4.08Å; A168-P211 VanDerWaalsContact O-CA 3.27Å; A168-P211 WeakPolarHBondContact O-CA 3.49Å; A168-P211 WeakPolarHBondContact O-CB 3.47Å
169L73.5Confident79.4Confident85 Ų8545.8 Ų45.845%0.44524%0.235SC..  trans-133.5134.6-170-50.7174.4000111A167 K209 V210 P211A167-L169 PolarHBondContact O-N 2.87Å; L169-K209 HydrophobicContact CB-CB 3.74Å; L169-K209 HydrophobicContact CB-CD 4.47Å; L169-K209 HydrophobicContact CD1-CB 4.47Å; L169-V210 WeakPolarHBondContact CA-O 3.23Å; L169-P211 HydrophobicContact CD2-CB 4.36Å; L169-P211 VanDerWaalsContact CD2-CD 3.46Å; L169-P211 HydrophobicContact CD2-CG 4.18Å
170V75.7Confident79.9Confident45 Ų4547.4 Ų47.427%0.27324%0.243SC..EExtended strand (participates in β ladder)trans-112.2157.2172.6-60.90000110.7L172 T187 K209 V210 T212V170-L172 PolarHBondContact O-N 2.75Å; V170-T187 HydrophobicContact CG2-CG2 3.88Å; V170-K209 CarbonylContact O-C 3.57Å; V170-K209 WeakPolarHBondContact O-CA 3.44Å; V170-K209 WeakPolarHBondContact O-CB 3.25Å; V170-V210 HydrophobicContact CG2-CG2 4.42Å; V170-V210 WeakPolarHBondContact CG2-O 3.46Å; V170-V210 PolarHBondContact N-O 3.14Å; V170-V210 PolarHBondContact O-N 2.77Å; V170-T212 HydrophobicContact CG2-CG2 3.37Å
171N85.3Confident79.8Confident43 Ų4348.9 Ų48.923%0.2324%0.243CC..EExtended strand (participates in β ladder)trans-64.4131.2178.8-68.6-25.7000111.5N206 K209N171-N206 HydrophobicContact CB-CB 4.47Å; N171-N206 PolarHBondContact ND2-ND2 2.73Å; N171-K209 WeakPolarHBondContact OD1-CE 3.33Å
172L88.5Confident80.2Confident6 Ų646.8 Ų46.83%0.03124%0.236CC..EExtended strand (participates in β ladder)trans-91.3104.4166-17463.6000107.9V170 L185 T187 I207 G208 V210 V260V170-L172 PolarHBondContact O-N 2.75Å; L172-L185 HydrophobicContact CD1-CB 4.04Å; L172-L185 HydrophobicContact CD2-CD1 4.4Å; L172-L185 HydrophobicContact CG-CB 4.43Å; L172-T187 HydrophobicContact CD1-CG2 3.75Å; L172-I207 HydrophobicContact CB-CG1 4.33Å; L172-I207 HydrophobicContact CD2-CD1 3.92Å; L172-I207 HydrophobicContact CD2-CG1 4.06Å; L172-I207 HydrophobicContact CG-CD1 4.28Å; L172-I207 HydrophobicContact CG-CG1 4.06Å; L172-I207 WeakPolarHBondContact O-CG1 3.44Å; L172-I207 PolarHBondContact O-N 3.28Å; L172-G208 PolarHBondContact N-O 2.72Å; L172-V210 HydrophobicContact CB-CG1 4.34Å; L172-V210 HydrophobicContact CB-CG2 4.36Å; L172-V210 HydrophobicContact CD1-CG2 4.47Å; L172-V210 HydrophobicContact CD2-CG1 4.12Å; L172-V260 HydrophobicContact CD1-CG2 4.47Å
173T89.8Confident80.4Confident12 Ų1240.6 Ų40.67%0.07421%0.208CC..EExtended strand (participates in β ladder)trans-92.1133.2-174.5-51.50000109.7L185 E186 I192 I203 N206T173-L185 WeakPolarHBondContact O-CA 3.47Å; T173-E186 WeakPolarHBondContact CB-O 3.13Å; T173-E186 PolarHBondContact N-O 3.45Å; T173-E186 PolarHBondContact O-N 3.29Å; T173-I192 HydrophobicContact CG2-CD1 4.1Å; T173-I203 HydrophobicContact CG2-CG2 3.83Å; T173-N206 PolarHBondContact OG1-OD1 3.36Å
174R89.4Confident80.4Confident23 Ų2336.6 Ų36.69%0.08719%0.191CC..EExtended strand (participates in β ladder)trans-96.4130.6173.2-176.6176.1171.7-127.7-5.4110.2N183 I184 L185 L204 G205 I207R174-N183 PolarHBondContact NE-OD1 3.04Å; R174-N183 PolarHBondContact NH2-OD1 2.84Å; R174-I184 CarbonylContact C-O 3.05Å; R174-I184 WeakPolarHBondContact CA-O 3.24Å; R174-L185 HydrophobicContact CB-CD2 3.87Å; R174-L185 HydrophobicContact CG-CD2 3.95Å; R174-L204 HydrophobicContact CB-CB 4.48Å; R174-L204 HydrophobicContact CG-CB 4.36Å; R174-L204 HydrophobicContact CG-CD1 4.25Å; R174-L204 VanDerWaalsContact CZ-CD1 3.44Å; R174-L204 PolarHBondContact O-N 2.82Å; R174-G205 PolarHBondContact N-O 2.81Å; R174-I207 HydrophobicContact CB-CG2 3.71Å
175L89.9Confident80.7Confident0 Ų036.8 Ų36.80%019%0.192CC..EExtended strand (participates in β ladder)trans-121.3157.6171.6-43.588.6000110.8I184 E186 I192 Q195 V196 A201 K202 I203L175-I184 HydrophobicContact CB-CB 4.25Å; L175-I184 HydrophobicContact CD1-CB 4.11Å; L175-I184 HydrophobicContact CD1-CG2 3.9Å; L175-I184 PolarHBondContact N-O 2.91Å; L175-I184 PolarHBondContact O-N 3.25Å; L175-E186 HydrophobicContact CD1-CB 4.16Å; L175-I192 HydrophobicContact CD1-CG1 4.28Å; L175-I192 HydrophobicContact CD2-CB 4.49Å; L175-I192 HydrophobicContact CD2-CG2 4.06Å; L175-Q195 HydrophobicContact CD2-CB 4.02Å; L175-V196 HydrophobicContact CD2-CG2 4.03Å; L175-A201 HydrophobicContact CB-CB 4.13Å; L175-A201 HydrophobicContact CD2-CB 3.96Å; L175-K202 CarbonylContact C-O 3.5Å; L175-K202 WeakPolarHBondContact CA-O 3.46Å; L175-I203 HydrophobicContact CD2-CG1 4.31Å
176Y86.8Confident81.3Confident50 Ų5037.2 Ų37.220%0.19619%0.194CC..EExtended strand (participates in β ladder)trans-136.1132.8175.2-171.8-106.7000111.7D178 H181 K182 A201 K202Y176-D178 VanDerWaalsContact CD1-OD1 3.27Å; Y176-D178 WeakPolarHBondContact CD1-OD1 3.5Å; Y176-D178 HydrophobicContact CE1-CB 4.41Å; Y176-D178 VanDerWaalsContact CE1-OD1 3.31Å; Y176-D178 WeakPolarHBondContact CE1-OD1 3.3Å; Y176-H181 PolarHBondContact OH-ND1 2.8Å; Y176-K182 WeakPolarHBondContact CA-O 3.46Å; Y176-A201 CarbonylContact O-C 3.58Å; Y176-A201 WeakPolarHBondContact O-CA 3.34Å; Y176-K202 PolarHBondContact N-O 2.84Å; Y176-K202 PolarHBondContact O-N 3.11Å
177I85.2Confident82Confident1 Ų137.9 Ų37.91%0.00520%0.197CC..EExtended strand (participates in β ladder)trans-107.5108173.4-58.6165.9000107.9H179 L180 H181 K182 I184 F199 A201I177-H179 WeakPolarHBondContact CG2-CE1 3.47Å; I177-H179 WeakPolarHBondContact CG2-ND1 3.41Å; I177-H179 PolarHBondContact O-N 3.12Å; I177-L180 HydrophobicContact CB-CB 4.32Å; I177-L180 HydrophobicContact CD1-CD1 4.21Å; I177-L180 HydrophobicContact CG2-CB 3.97Å; I177-L180 HydrophobicContact CG2-CD1 3.94Å; I177-L180 HydrophobicContact CG2-CG 3.82Å; I177-L180 PolarHBondContact O-N 3.13Å; I177-H181 PolarHBondContact O-N 3.28Å; I177-H181 VanDerWaalsContact O-N 3.09Å; I177-K182 HydrophobicContact CB-CB 4.28Å; I177-K182 HydrophobicContact CD1-CD 4.39Å; I177-K182 PolarHBondContact N-O 3.28Å; I177-K182 PolarHBondContact O-N 3.21Å; I177-K182 VanDerWaalsContact O-N 3.15Å; I177-I184 HydrophobicContact CD1-CD1 3.58Å; I177-I184 HydrophobicContact CG1-CD1 4.29Å; I177-F199 HydrophobicContact CD1-CB 3.71Å; I177-F199 HydrophobicContact CD1-CG 4.4Å; I177-F199 HydrophobicContact CG1-CB 4.34Å; I177-F199 WeakPolarHBondContact CG2-O 3.4Å; I177-A201 HydrophobicContact CD1-CB 4.37Å; I177-A201 HydrophobicContact CG1-CB 3.62Å
178D78.5Confident83.2Confident71 Ų7138.7 Ų38.738%0.3820%0.201SC..G310 helixtrans-56.6-49.7-172.4-64.8-42.7000112.7Y176 L180 H181 K202Y176-D178 VanDerWaalsContact CD1-OD1 3.27Å; Y176-D178 WeakPolarHBondContact CD1-OD1 3.5Å; Y176-D178 HydrophobicContact CE1-CB 4.41Å; Y176-D178 VanDerWaalsContact CE1-OD1 3.31Å; Y176-D178 WeakPolarHBondContact CE1-OD1 3.3Å; D178-L180 VanDerWaalsContact C-N 3.27Å; D178-L180 PolarHBondContact O-N 2.95Å; D178-H181 PolarHBondContact O-N 2.82Å; D178-H181 PolarHBondContact O-ND1 3.38Å; D178-K202 IonicContact OD1-NZ 3.38Å; D178-K202 WeakPolarHBondContact OD2-CE 3.27Å; D178-K202 IonicContact OD2-NZ 3.56Å; D178-K202 PolarHBondContact OD2-NZ 3.17Å
179H78.7Confident84Confident130 Ų13040.8 Ų40.860%0.60221%0.207SC*.G310 helixtrans-75.2-13-173.267.3-87.3000114.2I177 F199I177-H179 WeakPolarHBondContact CG2-CE1 3.47Å; I177-H179 WeakPolarHBondContact CG2-ND1 3.41Å; I177-H179 PolarHBondContact O-N 3.12Å; H179-F199 PolarHBondContact CE1-O 3.12Å; H179-F199 VanDerWaalsContact CE1-O 3.28Å
180L77Confident84.3Confident62 Ų6240 Ų4033%0.32521%0.213SC..G310 helixtrans-106.3-1.9175-60.5-179.1000112.3I177 D178 K182 T235I177-L180 HydrophobicContact CB-CB 4.32Å; I177-L180 HydrophobicContact CD1-CD1 4.21Å; I177-L180 HydrophobicContact CG2-CB 3.97Å; I177-L180 HydrophobicContact CG2-CD1 3.94Å; I177-L180 HydrophobicContact CG2-CG 3.82Å; I177-L180 PolarHBondContact O-N 3.13Å; D178-L180 VanDerWaalsContact C-N 3.27Å; D178-L180 PolarHBondContact O-N 2.95Å; L180-K182 HydrophobicContact CB-CB 3.76Å; L180-K182 HydrophobicContact CD1-CD 4.44Å; L180-K182 PolarHBondContact O-N 3.43Å; L180-K182 VanDerWaalsContact O-N 3.09Å; L180-T235 PolarHBondContact O-OG1 2.96Å
181H73.3Confident84.8Confident101 Ų10141 Ų4147%0.46821%0.214SC..THydrogen-bonded Turntrans45.836.6-167.1-60.8-61000112.9Y176 I177 D178 T236Y176-H181 PolarHBondContact OH-ND1 2.8Å; I177-H181 PolarHBondContact O-N 3.28Å; I177-H181 VanDerWaalsContact O-N 3.09Å; D178-H181 PolarHBondContact O-N 2.82Å; D178-H181 PolarHBondContact O-ND1 3.38Å; H181-T236 WeakPolarHBondContact O-CG2 3.38Å
182K81.8Confident84.9Confident44 Ų4439.1 Ų39.119%0.19120%0.204CC..EExtended strand (participates in β ladder)trans-103.1117.8-165.6-171.1174.2-177.3177.70111.1Y176 I177 L180 I184 N237Y176-K182 WeakPolarHBondContact CA-O 3.46Å; I177-K182 HydrophobicContact CB-CB 4.28Å; I177-K182 HydrophobicContact CD1-CD 4.39Å; I177-K182 PolarHBondContact N-O 3.28Å; I177-K182 PolarHBondContact O-N 3.21Å; I177-K182 VanDerWaalsContact O-N 3.15Å; L180-K182 HydrophobicContact CB-CB 3.76Å; L180-K182 HydrophobicContact CD1-CD 4.44Å; L180-K182 PolarHBondContact O-N 3.43Å; L180-K182 VanDerWaalsContact O-N 3.09Å; K182-I184 HydrophobicContact CD-CD1 4.38Å; K182-I184 HydrophobicContact CD-CG1 4.42Å; K182-I184 HydrophobicContact CG-CD1 4.5Å; K182-I184 HydrophobicContact CG-CG1 4.09Å; K182-N237 WeakPolarHBondContact CE-ND2 3.45Å; K182-N237 WeakPolarHBondContact CE-OD1 2.92Å
183N84.4Confident84.7Confident15 Ų1541.5 Ų41.58%0.0822%0.216CC..EExtended strand (participates in β ladder)trans-84.5133.2167.9-73.9-78.6000110.4R174 F286 V287R174-N183 PolarHBondContact NE-OD1 3.04Å; R174-N183 PolarHBondContact NH2-OD1 2.84Å; N183-F286 PolarHBondContact ND2-O 3.31Å; N183-V287 HydrophobicContact CB-CG2 4.44Å; N183-V287 VanDerWaalsContact CG-CG2 3.49Å; N183-V287 WeakPolarHBondContact ND2-CG2 3.38Å; N183-V287 WeakPolarHBondContact OD1-CG2 3.31Å
184I89.8Confident84.6Confident6 Ų644.9 Ų44.93%0.03123%0.231CC..EExtended strand (participates in β ladder)trans-128.3132.3178.9-56.5-179.9000108.8R174 L175 I177 K182 E186 Q195 Y239R174-I184 CarbonylContact C-O 3.05Å; R174-I184 WeakPolarHBondContact CA-O 3.24Å; L175-I184 HydrophobicContact CB-CB 4.25Å; L175-I184 HydrophobicContact CD1-CB 4.11Å; L175-I184 HydrophobicContact CD1-CG2 3.9Å; L175-I184 PolarHBondContact N-O 2.91Å; L175-I184 PolarHBondContact O-N 3.25Å; I177-I184 HydrophobicContact CD1-CD1 3.58Å; I177-I184 HydrophobicContact CG1-CD1 4.29Å; K182-I184 HydrophobicContact CD-CD1 4.38Å; K182-I184 HydrophobicContact CD-CG1 4.42Å; K182-I184 HydrophobicContact CG-CD1 4.5Å; K182-I184 HydrophobicContact CG-CG1 4.09Å; I184-E186 HydrophobicContact CG2-CB 4.47Å; I184-Q195 HydrophobicContact CD1-CB 4.45Å; I184-Q195 HydrophobicContact CD1-CG 3.89Å; I184-Y239 WeakPolarHBondContact CA-OH 2.92Å
185L92Very high84.6Confident7 Ų745.4 Ų45.44%0.03724%0.235CC..EExtended strand (participates in β ladder)trans-110.6130.1167.2-56.7-177.1000108.6L172 T173 R174 I207 Y239 Q288L172-L185 HydrophobicContact CD1-CB 4.04Å; L172-L185 HydrophobicContact CD2-CD1 4.4Å; L172-L185 HydrophobicContact CG-CB 4.43Å; T173-L185 WeakPolarHBondContact O-CA 3.47Å; R174-L185 HydrophobicContact CB-CD2 3.87Å; R174-L185 HydrophobicContact CG-CD2 3.95Å; L185-I207 HydrophobicContact CD1-CD1 3.99Å; L185-I207 HydrophobicContact CD2-CD1 3.5Å; L185-I207 VanDerWaalsContact CD2-CD1 3.5Å; L185-I207 HydrophobicContact CD2-CG1 4.32Å; L185-I207 HydrophobicContact CG-CD1 4.38Å; L185-Y239 HydrophobicContact CB-CD1 4.17Å; L185-Y239 HydrophobicContact CB-CD2 4.19Å; L185-Y239 HydrophobicContact CB-CE1 3.91Å; L185-Y239 HydrophobicContact CB-CE2 3.94Å; L185-Y239 HydrophobicContact CB-CG 4.31Å; L185-Y239 HydrophobicContact CD1-CD2 3.9Å; L185-Y239 HydrophobicContact CD1-CE2 4.37Å; L185-Y239 HydrophobicContact CD1-CG 4.06Å; L185-Y239 HydrophobicContact CG-CD2 3.96Å; L185-Y239 HydrophobicContact CG-CE2 3.9Å; L185-Y239 HydrophobicContact CG-CG 4.39Å; L185-Y239 PolarHBondContact N-OH 3.11Å; L185-Y239 VanDerWaalsContact O-CE1 3.3Å; L185-Y239 WeakPolarHBondContact O-CE1 3.02Å; L185-Y239 PolarHBondContact O-OH 2.83Å; L185-Q288 HydrophobicContact CD1-CB 4.09Å
186E91.7Very high84.6Confident8 Ų848.1 Ų48.14%0.03725%0.251CS..EExtended strand (participates in β ladder)trans-149.9146.5-177.3-172.351.4-101.500111.6T173 L175 I184 S188 K191 I192 H258T173-E186 WeakPolarHBondContact CB-O 3.13Å; T173-E186 PolarHBondContact N-O 3.45Å; T173-E186 PolarHBondContact O-N 3.29Å; L175-E186 HydrophobicContact CD1-CB 4.16Å; I184-E186 HydrophobicContact CG2-CB 4.47Å; E186-S188 WeakPolarHBondContact CG-O 3.14Å; E186-S188 WeakPolarHBondContact OE1-CB 3.48Å; E186-S188 PolarHBondContact OE1-N 2.76Å; E186-K191 HydrophobicContact CG-CB 3.62Å; E186-K191 WeakPolarHBondContact OE2-CD 3.3Å; E186-I192 HydrophobicContact CB-CG1 3.91Å; E186-I192 HydrophobicContact CG-CG1 3.83Å; E186-H258 IonicContact OE2-CE1 3.7Å; E186-H258 IonicContact OE2-NE2 3.58Å; E186-H258 PolarHBondContact OE2-NE2 2.92Å
187T86.4Confident84.8Confident29 Ų2954.6 Ų54.618%0.17828%0.275CS..  trans-112.2-21.7175.160.10000112.2V170 L172 V210 V260V170-T187 HydrophobicContact CG2-CG2 3.88Å; L172-T187 HydrophobicContact CD1-CG2 3.75Å; T187-V210 HydrophobicContact CG2-CG2 3.5Å; T187-V260 WeakPolarHBondContact CB-O 3.04Å; T187-V260 WeakPolarHBondContact CG2-O 3.43Å; T187-V260 PolarHBondContact OG1-O 2.91Å
188S85.2Confident85Confident45 Ų4559.3 Ų59.332%0.31530%0.3SS..  trans-80.9118.2177.7175.10000111.6E186 A190 K191 I192E186-S188 WeakPolarHBondContact CG-O 3.14Å; E186-S188 WeakPolarHBondContact OE1-CB 3.48Å; E186-S188 PolarHBondContact OE1-N 2.76Å; S188-A190 VanDerWaalsContact C-N 3.29Å; S188-A190 PolarHBondContact O-N 3.37Å; S188-K191 PolarHBondContact O-N 2.97Å; S188-K191 VanDerWaalsContact O-N 3.12Å; S188-I192 WeakPolarHBondContact O-CG1 3.47Å; S188-I192 PolarHBondContact O-N 2.79Å
189M81.2Confident85.4Confident73 Ų7360 Ų6036%0.3630%0.299SS..Hα-helixtrans-58.1-41.9176-163.261.965.700112A5 K191 I192 D193A5-M189 HydrophobicContact CB-CB 4.49Å; A5-M189 HydrophobicContact CB-CG 3.68Å; M189-K191 PolarHBondContact O-N 3.15Å; M189-I192 WeakPolarHBondContact O-CB 3.28Å; M189-I192 PolarHBondContact O-N 2.89Å; M189-I192 VanDerWaalsContact O-N 3.09Å; M189-I192 HydrophobicContact SD-CB 4.47Å; M189-I192 HydrophobicContact SD-CD1 4.38Å; M189-I192 HydrophobicContact SD-CG2 4.37Å; M189-D193 VanDerWaalsContact O-CG 3.31Å; M189-D193 PolarHBondContact O-N 2.96Å
190A79.5Confident86Confident70 Ų7056.2 Ų56.258%0.57930%0.296SS*.Hα-helixtrans-58.4-36.5178.100000112.8S188 E194S188-A190 VanDerWaalsContact C-N 3.29Å; S188-A190 PolarHBondContact O-N 3.37Å; A190-E194 WeakPolarHBondContact O-CB 3.38Å; A190-E194 PolarHBondContact O-N 3.31Å; A190-E194 VanDerWaalsContact O-N 3.08Å
191K86.2Confident86.6Confident65 Ų6553.5 Ų53.528%0.28328%0.283SS..Hα-helixtrans-77.3-37.5176.4-72-174.8175.3-178.20112.1E186 S188 M189 D193 E194 Q195 H258E186-K191 HydrophobicContact CG-CB 3.62Å; E186-K191 WeakPolarHBondContact OE2-CD 3.3Å; S188-K191 PolarHBondContact O-N 2.97Å; S188-K191 VanDerWaalsContact O-N 3.12Å; M189-K191 PolarHBondContact O-N 3.15Å; K191-D193 VanDerWaalsContact C-N 3.32Å; K191-D193 PolarHBondContact O-N 2.58Å; K191-E194 PolarHBondContact O-N 2.97Å; K191-Q195 VanDerWaalsContact O-CG 3.28Å; K191-Q195 WeakPolarHBondContact O-CG 3.3Å; K191-Q195 PolarHBondContact O-N 2.85Å; K191-H258 PolarHBondContact NZ-CD2 3.24Å; K191-H258 PolarHBondContact NZ-CE1 3.39Å; K191-H258 PolarHBondContact NZ-ND1 3Å; K191-H258 PolarHBondContact NZ-NE2 2.95Å
192I87.3Confident87.3Confident4 Ų454 Ų542%0.02128%0.283CS..Hα-helixtrans-56.2-50.4172-70168.9000109.3T173 L175 E186 S188 M189 E194 Q195 V196 I203T173-I192 HydrophobicContact CG2-CD1 4.1Å; L175-I192 HydrophobicContact CD1-CG1 4.28Å; L175-I192 HydrophobicContact CD2-CB 4.49Å; L175-I192 HydrophobicContact CD2-CG2 4.06Å; E186-I192 HydrophobicContact CB-CG1 3.91Å; E186-I192 HydrophobicContact CG-CG1 3.83Å; S188-I192 WeakPolarHBondContact O-CG1 3.47Å; S188-I192 PolarHBondContact O-N 2.79Å; M189-I192 WeakPolarHBondContact O-CB 3.28Å; M189-I192 PolarHBondContact O-N 2.89Å; M189-I192 VanDerWaalsContact O-N 3.09Å; M189-I192 HydrophobicContact SD-CB 4.47Å; M189-I192 HydrophobicContact SD-CD1 4.38Å; M189-I192 HydrophobicContact SD-CG2 4.37Å; I192-E194 VanDerWaalsContact C-N 3.34Å; I192-E194 PolarHBondContact O-N 2.84Å; I192-Q195 PolarHBondContact O-N 2.9Å; I192-Q195 VanDerWaalsContact O-N 3.15Å; I192-V196 HydrophobicContact CG2-CG2 4.44Å; I192-V196 VanDerWaalsContact O-CG2 3.29Å; I192-V196 WeakPolarHBondContact O-CG2 3.41Å; I192-V196 PolarHBondContact O-N 2.66Å; I192-I203 HydrophobicContact CG2-CD1 4.07Å; I192-I203 HydrophobicContact CG2-CG1 4.41Å
193D85.6Confident87.5Confident55 Ų5556.8 Ų56.829%0.29430%0.299SS..Hα-helixtrans-62.6-40.4179.2-66-32.8000112.2A5 M189 K191 V196 R197A5-D193 WeakPolarHBondContact CB-OD2 3.4Å; M189-D193 VanDerWaalsContact O-CG 3.31Å; M189-D193 PolarHBondContact O-N 2.96Å; K191-D193 VanDerWaalsContact C-N 3.32Å; K191-D193 PolarHBondContact O-N 2.58Å; D193-V196 PolarHBondContact O-N 3.08Å; D193-R197 WeakPolarHBondContact O-CB 3.37Å; D193-R197 PolarHBondContact O-N 2.82Å
194E87.5Confident87.5Confident83 Ų8359.4 Ų59.439%0.38831%0.313SS..Hα-helixtrans-59.8-45.7173.7-172.2-176.3-177.800111.6A190 K191 I192 R197 L198A190-E194 WeakPolarHBondContact O-CB 3.38Å; A190-E194 PolarHBondContact O-N 3.31Å; A190-E194 VanDerWaalsContact O-N 3.08Å; K191-E194 PolarHBondContact O-N 2.97Å; I192-E194 VanDerWaalsContact C-N 3.34Å; I192-E194 PolarHBondContact O-N 2.84Å; E194-R197 PolarHBondContact O-N 3.43Å; E194-L198 HydrophobicContact CG-CD1 3.61Å; E194-L198 HydrophobicContact CG-CG 4.23Å; E194-L198 VanDerWaalsContact O-CB 3.28Å; E194-L198 WeakPolarHBondContact O-CB 3.32Å; E194-L198 PolarHBondContact O-N 1.98Å
195Q89.4Confident87.1Confident35 Ų3560.5 Ų60.516%0.16433%0.326CS..Hα-helixtrans-64.2-43178-67.5-55.7-44.900112.2L175 I184 K191 I192 F199 G200 A201L175-Q195 HydrophobicContact CD2-CB 4.02Å; I184-Q195 HydrophobicContact CD1-CB 4.45Å; I184-Q195 HydrophobicContact CD1-CG 3.89Å; K191-Q195 VanDerWaalsContact O-CG 3.28Å; K191-Q195 WeakPolarHBondContact O-CG 3.3Å; K191-Q195 PolarHBondContact O-N 2.85Å; I192-Q195 PolarHBondContact O-N 2.9Å; I192-Q195 VanDerWaalsContact O-N 3.15Å; Q195-F199 CarbonylContact O-C 3.51Å; Q195-F199 WeakPolarHBondContact O-CA 3.23Å; Q195-F199 WeakPolarHBondContact O-CB 3.47Å; Q195-F199 PolarHBondContact O-N 3.19Å; Q195-F199 VanDerWaalsContact O-N 3.14Å; Q195-G200 PolarHBondContact O-N 2.79Å; Q195-A201 HydrophobicContact CB-CB 3.93Å; Q195-A201 WeakPolarHBondContact O-CB 3.39Å; Q195-A201 PolarHBondContact O-N 3.45Å; Q195-A201 VanDerWaalsContact O-N 3.17Å
196V90.2Very high86.7Confident56 Ų5664.5 Ų64.534%0.33935%0.347SS..Hα-helixtrans-65.4-48.4177.41740000110.4L175 I192 D193 G200 I203L175-V196 HydrophobicContact CD2-CG2 4.03Å; I192-V196 HydrophobicContact CG2-CG2 4.44Å; I192-V196 VanDerWaalsContact O-CG2 3.29Å; I192-V196 WeakPolarHBondContact O-CG2 3.41Å; I192-V196 PolarHBondContact O-N 2.66Å; D193-V196 PolarHBondContact O-N 3.08Å; V196-G200 VanDerWaalsContact O-CA 3.29Å; V196-G200 WeakPolarHBondContact O-CA 3.33Å; V196-G200 PolarHBondContact O-N 3.17Å; V196-G200 VanDerWaalsContact O-N 3.13Å; V196-I203 HydrophobicContact CG2-CD1 4.17Å; V196-I203 HydrophobicContact CG2-CG1 3.96Å
197R90.9Very high86.3Confident187 Ų18764.4 Ų64.471%0.70635%0.347SS*.Hα-helixtrans-73.7-44.5-173.2-173.6-177.968.7-154.5-2.1113.4D193 E194D193-R197 WeakPolarHBondContact O-CB 3.37Å; D193-R197 PolarHBondContact O-N 2.82Å; E194-R197 PolarHBondContact O-N 3.43Å
198L88.9Confident86Confident99 Ų9963.8 Ų63.852%0.51835%0.346SS..Hα-helixtrans-91.1-30.8-172.9-60.8-176000112.9E194E194-L198 HydrophobicContact CG-CD1 3.61Å; E194-L198 HydrophobicContact CG-CG 4.23Å; E194-L198 VanDerWaalsContact O-CB 3.28Å; E194-L198 WeakPolarHBondContact O-CB 3.32Å; E194-L198 PolarHBondContact O-N 1.98Å
199F87.7Confident86Confident85 Ų8568 Ų6837%0.37336%0.359SS..Hα-helixtrans-117.82.4-173.5-55.8-85.7000113.4I177 H179 Q195 A201I177-F199 HydrophobicContact CD1-CB 3.71Å; I177-F199 HydrophobicContact CD1-CG 4.4Å; I177-F199 HydrophobicContact CG1-CB 4.34Å; I177-F199 WeakPolarHBondContact CG2-O 3.4Å; H179-F199 PolarHBondContact CE1-O 3.12Å; H179-F199 VanDerWaalsContact CE1-O 3.28Å; Q195-F199 CarbonylContact O-C 3.51Å; Q195-F199 WeakPolarHBondContact O-CA 3.23Å; Q195-F199 WeakPolarHBondContact O-CB 3.47Å; Q195-F199 PolarHBondContact O-N 3.19Å; Q195-F199 VanDerWaalsContact O-N 3.14Å; F199-A201 PolarHBondContact O-N 2.77Å
200G89.4Confident86.2Confident51 Ų5165.2 Ų65.253%0.52635%0.346SS..  trans63.730.2179.300000113.2Q195 V196Q195-G200 PolarHBondContact O-N 2.79Å; V196-G200 VanDerWaalsContact O-CA 3.29Å; V196-G200 WeakPolarHBondContact O-CA 3.33Å; V196-G200 PolarHBondContact O-N 3.17Å; V196-G200 VanDerWaalsContact O-N 3.13Å
201A90Very high86.3Confident6 Ų662.7 Ų62.75%0.0532%0.323CS..PPolyproline II helixtrans-63.4137.2178.600000111.2L175 Y176 I177 Q195 F199L175-A201 HydrophobicContact CB-CB 4.13Å; L175-A201 HydrophobicContact CD2-CB 3.96Å; Y176-A201 CarbonylContact O-C 3.58Å; Y176-A201 WeakPolarHBondContact O-CA 3.34Å; I177-A201 HydrophobicContact CD1-CB 4.37Å; I177-A201 HydrophobicContact CG1-CB 3.62Å; Q195-A201 HydrophobicContact CB-CB 3.93Å; Q195-A201 WeakPolarHBondContact O-CB 3.39Å; Q195-A201 PolarHBondContact O-N 3.45Å; Q195-A201 VanDerWaalsContact O-N 3.17Å; F199-A201 PolarHBondContact O-N 2.77Å
202K88.3Confident85.7Confident111 Ų11161.6 Ų61.648%0.48332%0.323SS..EExtended strand (participates in β ladder)trans-90.1130.3170.5-69.1172.6175.9165.40109.6L175 Y176 D178 L204L175-K202 CarbonylContact C-O 3.5Å; L175-K202 WeakPolarHBondContact CA-O 3.46Å; Y176-K202 PolarHBondContact N-O 2.84Å; Y176-K202 PolarHBondContact O-N 3.11Å; D178-K202 IonicContact OD1-NZ 3.38Å; D178-K202 WeakPolarHBondContact OD2-CE 3.27Å; D178-K202 IonicContact OD2-NZ 3.56Å; D178-K202 PolarHBondContact OD2-NZ 3.17Å; K202-L204 HydrophobicContact CB-CD2 4.41Å; K202-L204 PolarHBondContact O-N 3.03Å
203I87Confident84.7Confident102 Ų10263.3 Ų63.352%0.52334%0.337SS..EExtended strand (participates in β ladder)trans-76.3117.3170.9-59.2172.9000107.8T173 L175 I192 V196T173-I203 HydrophobicContact CG2-CG2 3.83Å; L175-I203 HydrophobicContact CD2-CG1 4.31Å; I192-I203 HydrophobicContact CG2-CD1 4.07Å; I192-I203 HydrophobicContact CG2-CG1 4.41Å; V196-I203 HydrophobicContact CG2-CD1 4.17Å; V196-I203 HydrophobicContact CG2-CG1 3.96Å
204L82.6Confident83.6Confident71 Ų7164.3 Ų64.337%0.37235%0.345SS..EExtended strand (participates in β ladder)trans-90.7-14.9179.3-60.2-171.5000112.9R174 K202R174-L204 HydrophobicContact CB-CB 4.48Å; R174-L204 HydrophobicContact CG-CB 4.36Å; R174-L204 HydrophobicContact CG-CD1 4.25Å; R174-L204 VanDerWaalsContact CZ-CD1 3.44Å; R174-L204 PolarHBondContact O-N 2.82Å; K202-L204 HydrophobicContact CB-CD2 4.41Å; K202-L204 PolarHBondContact O-N 3.03Å
205G82.5Confident82.2Confident29 Ų2962.5 Ų62.530%0.29934%0.338SS..EExtended strand (participates in β ladder)trans122-179178.400000112.9R174R174-G205 PolarHBondContact N-O 2.81Å
206N84.3Confident80.5Confident90 Ų9064.8 Ų64.848%0.48136%0.355SS..EExtended strand (participates in β ladder)trans-85131.5177.4-59.5-35.8000109.4N171 T173N171-N206 HydrophobicContact CB-CB 4.47Å; N171-N206 PolarHBondContact ND2-ND2 2.73Å; T173-N206 PolarHBondContact OG1-OD1 3.36Å
207I81.5Confident78.7Confident6 Ų666.5 Ų66.53%0.03137%0.369CS..EExtended strand (participates in β ladder)trans-99.7-12.9177.462.4161000112.7L172 R174 L185 V274 T290L172-I207 HydrophobicContact CB-CG1 4.33Å; L172-I207 HydrophobicContact CD2-CD1 3.92Å; L172-I207 HydrophobicContact CD2-CG1 4.06Å; L172-I207 HydrophobicContact CG-CD1 4.28Å; L172-I207 HydrophobicContact CG-CG1 4.06Å; L172-I207 WeakPolarHBondContact O-CG1 3.44Å; L172-I207 PolarHBondContact O-N 3.28Å; R174-I207 HydrophobicContact CB-CG2 3.71Å; L185-I207 HydrophobicContact CD1-CD1 3.99Å; L185-I207 HydrophobicContact CD2-CD1 3.5Å; L185-I207 VanDerWaalsContact CD2-CD1 3.5Å; L185-I207 HydrophobicContact CD2-CG1 4.32Å; L185-I207 HydrophobicContact CG-CD1 4.38Å; I207-V274 WeakPolarHBondContact O-CG1 3.11Å; I207-T290 HydrophobicContact CB-CG2 3.95Å; I207-T290 HydrophobicContact CD1-CG2 4.41Å; I207-T290 WeakPolarHBondContact O-CG2 3.34Å; I207-T290 PolarHBondContact O-OG1 2.92Å
208G81.9Confident77.1Confident16 Ų1663.7 Ų63.717%0.16536%0.364CS..EExtended strand (participates in β ladder)trans174.7-169.8178.300000111.4L172L172-G208 PolarHBondContact N-O 2.72Å
209K84.5Confident75.9Confident134 Ų13459.5 Ų59.558%0.58334%0.343SS*.EExtended strand (participates in β ladder)trans-127.3140171-56.6-172.3178.8-173.40110.9L169 V170 N171L169-K209 HydrophobicContact CB-CB 3.74Å; L169-K209 HydrophobicContact CB-CD 4.47Å; L169-K209 HydrophobicContact CD1-CB 4.47Å; V170-K209 CarbonylContact O-C 3.57Å; V170-K209 WeakPolarHBondContact O-CA 3.44Å; V170-K209 WeakPolarHBondContact O-CB 3.25Å; N171-K209 WeakPolarHBondContact OD1-CE 3.33Å
210V85.9Confident75.3Confident14 Ų1463.5 Ų63.59%0.08536%0.363CS..EExtended strand (participates in β ladder)trans-131.8146.6-177.4-61.80000111.1L169 V170 L172 T187 I225L169-V210 WeakPolarHBondContact CA-O 3.23Å; V170-V210 HydrophobicContact CG2-CG2 4.42Å; V170-V210 WeakPolarHBondContact CG2-O 3.46Å; V170-V210 PolarHBondContact N-O 3.14Å; V170-V210 PolarHBondContact O-N 2.77Å; L172-V210 HydrophobicContact CB-CG1 4.34Å; L172-V210 HydrophobicContact CB-CG2 4.36Å; L172-V210 HydrophobicContact CD1-CG2 4.47Å; L172-V210 HydrophobicContact CD2-CG1 4.12Å; T187-V210 HydrophobicContact CG2-CG2 3.5Å; V210-I225 HydrophobicContact CB-CD1 4.3Å; V210-I225 HydrophobicContact CG1-CD1 3.81Å
211P79.8Confident74.8Confident17 Ų1763.2 Ų63.211%0.1136%0.355CS..  trans-65.1145.6165.919.2-22.5000111A168 L169 L222 G261 F262A168-P211 VanDerWaalsContact O-CA 3.27Å; A168-P211 WeakPolarHBondContact O-CA 3.49Å; A168-P211 WeakPolarHBondContact O-CB 3.47Å; L169-P211 HydrophobicContact CD2-CB 4.36Å; L169-P211 VanDerWaalsContact CD2-CD 3.46Å; L169-P211 HydrophobicContact CD2-CG 4.18Å; P211-L222 HydrophobicContact CG-CD1 4.11Å; P211-L222 HydrophobicContact CG-CD2 3.71Å; P211-G261 CarbonylContact O-C 3.41Å; P211-G261 VanDerWaalsContact O-CA 3.28Å; P211-G261 WeakPolarHBondContact O-CA 3.21Å; P211-F262 VanDerWaalsContact CD-O 3.24Å; P211-F262 WeakPolarHBondContact CD-O 3.42Å; P211-F262 HydrophobicContact CG-CB 4.07Å; P211-F262 PolarHBondContact O-N 3.36Å
212T73.9Confident74.4Confident43 Ų4364.5 Ų64.526%0.26436%0.361SS..SBendtrans-1063.4175.336.50000113.3R161 V170R161-T212 VanDerWaalsContact CZ-OG1 3.24Å; R161-T212 PolarHBondContact NH1-OG1 2.93Å; R161-T212 PolarHBondContact NH2-OG1 2.99Å; V170-T212 HydrophobicContact CG2-CG2 3.37Å
213A66.9Low74.2Confident39 Ų3962 Ų6232%0.32235%0.351SS..SBendtrans-136.9148.117200000109.6N215A213-N215 PolarHBondContact O-N 2.79Å; A213-N215 VanDerWaalsContact O-N 3.14Å
214T63.3Low74.3Confident76 Ų7659.7 Ų59.747%0.46634%0.343SS..  trans-71.4103.9168.145.40000108.8T216 F262T214-T216 VanDerWaalsContact C-N 3.31Å; T214-T216 PolarHBondContact O-N 2.95Å; T214-F262 HydrophobicContact CG2-CD1 3.48Å; T214-F262 VanDerWaalsContact CG2-CD1 3.48Å; T214-F262 HydrophobicContact CG2-CE1 3.11Å; T214-F262 HydrophobicContact CG2-CE2 4.27Å; T214-F262 HydrophobicContact CG2-CG 4.23Å; T214-F262 HydrophobicContact CG2-CZ 3.56Å
215N57.2Low74.7Confident45 Ų4557 Ų5724%0.24133%0.328CS..  trans-91.875.9160.9-164-4.4000109A213 S217 Q218 C219A213-N215 PolarHBondContact O-N 2.79Å; A213-N215 VanDerWaalsContact O-N 3.14Å; N215-S217 PolarHBondContact O-N 2.83Å; N215-S217 VanDerWaalsContact O-N 3.08Å; N215-S217 PolarHBondContact OD1-N 3.41Å; N215-S217 PolarHBondContact OD1-OG 3.32Å; N215-Q218 PolarHBondContact ND2-OE1 2.9Å; N215-Q218 VanDerWaalsContact ND2-OE1 3.16Å; N215-Q218 PolarHBondContact O-N 3.21Å; N215-C219 PolarHBondContact O-N 3.4Å; N215-C219 VanDerWaalsContact O-N 3.11Å
216T54.5Low75.1Confident84 Ų8456 Ų5652%0.51532%0.317SS..THydrogen-bonded Turntrans-58.2-22.5-179.252.50000112.4T214 Q218 H220T214-T216 VanDerWaalsContact C-N 3.31Å; T214-T216 PolarHBondContact O-N 2.95Å; T216-Q218 VanDerWaalsContact C-N 3.3Å; T216-Q218 PolarHBondContact O-N 3.49Å; T216-H220 PolarHBondContact O-CE1 3.29Å; T216-H220 PolarHBondContact O-ND1 2.97Å
217S51Low75.4Confident92 Ų9253 Ų5364%0.64330%0.3SS*.THydrogen-bonded Turntrans-70.2-23.4176.574.70000114.1N215N215-S217 PolarHBondContact O-N 2.83Å; N215-S217 VanDerWaalsContact O-N 3.08Å; N215-S217 PolarHBondContact OD1-N 3.41Å; N215-S217 PolarHBondContact OD1-OG 3.32Å
218Q57.1Low75.9Confident127 Ų12752.8 Ų52.859%0.59330%0.299SS*.THydrogen-bonded Turntrans-106.1-27.5-179.6-70.9-179.5-15.900112.8N215 T216N215-Q218 PolarHBondContact ND2-OE1 2.9Å; N215-Q218 VanDerWaalsContact ND2-OE1 3.16Å; N215-Q218 PolarHBondContact O-N 3.21Å; T216-Q218 VanDerWaalsContact C-N 3.3Å; T216-Q218 PolarHBondContact O-N 3.49Å
219C64.1Low76.2Confident11 Ų1153.2 Ų53.27%0.07430%0.299CS..  trans-150.5106.7177.5174.80000111.5N215 A221 L222 C270N215-C219 PolarHBondContact O-N 3.4Å; N215-C219 VanDerWaalsContact O-N 3.11Å; C219-A221 PolarHBondContact O-N 2.92Å; C219-A221 PolarHBondContact SG-N 2.96Å; C219-L222 HydrophobicContact CB-CD1 4.12Å; C219-L222 HydrophobicContact CB-CG 3.93Å; C219-L222 VanDerWaalsContact SG-CG 3.59Å; C219-L222 PolarHBondContact SG-N 3.06Å; C219-L222 VanDerWaalsContact SG-N 3.4Å; C219-C270 HydrophobicContact CB-CB 3.48Å; C219-C270 VanDerWaalsContact CB-CB 3.48Å; C219-C270 WeakPolarHBondContact CB-SG 3.44Å; C219-C270 WeakPolarHBondContact SG-CB 3.44Å; C219-C270 CovalentContact SG-SG 1.96Å; C219-C270 PolarHBondContact SG-SG 2.96Å
220H76.3Confident76.2Confident170 Ų17050.1 Ų50.179%0.78728%0.284SS*.THydrogen-bonded Turntrans-72.6-17.1174.1-63.5-67.3000113.5T216 L222T216-H220 PolarHBondContact O-CE1 3.29Å; T216-H220 PolarHBondContact O-ND1 2.97Å; H220-L222 VanDerWaalsContact C-N 3.34Å
221A78.1Confident75.9Confident45 Ų4557.5 Ų57.537%0.37232%0.317SS..THydrogen-bonded Turntrans-85.1-3.5-178.100000114.1C219 Q223 V264 T269C219-A221 PolarHBondContact O-N 2.92Å; C219-A221 PolarHBondContact SG-N 2.96Å; A221-Q223 PolarHBondContact O-N 3.2Å; A221-V264 HydrophobicContact CB-CG1 4.32Å; A221-T269 HydrophobicContact CB-CG2 3.44Å; A221-T269 VanDerWaalsContact CB-CG2 3.44Å
222L80.7Confident75.7Confident33 Ų3362.5 Ų62.517%0.17334%0.342CS..  trans-65125.4177.1-79.4174.9000110.4P211 C219 H220 F262 V264P211-L222 HydrophobicContact CG-CD1 4.11Å; P211-L222 HydrophobicContact CG-CD2 3.71Å; C219-L222 HydrophobicContact CB-CD1 4.12Å; C219-L222 HydrophobicContact CB-CG 3.93Å; C219-L222 VanDerWaalsContact SG-CG 3.59Å; C219-L222 PolarHBondContact SG-N 3.06Å; C219-L222 VanDerWaalsContact SG-N 3.4Å; H220-L222 VanDerWaalsContact C-N 3.34Å; L222-F262 HydrophobicContact CB-CB 4.23Å; L222-F262 HydrophobicContact CD2-CB 3.9Å; L222-F262 HydrophobicContact CG-CB 4.41Å; L222-V264 HydrophobicContact CD2-CG1 4.15Å
223Q85.6Confident75.3Confident59 Ų5965.2 Ų65.228%0.27636%0.361SS..EExtended strand (participates in β ladder)trans-119.8146.5173.9-70.3-171.1-9.200111A221 I225 I241 G242 F262 A263 H265A221-Q223 PolarHBondContact O-N 3.2Å; Q223-I225 PolarHBondContact O-N 3.42Å; Q223-I241 HydrophobicContact CB-CB 4.11Å; Q223-I241 HydrophobicContact CB-CG2 4.44Å; Q223-G242 VanDerWaalsContact OE1-CA 3.28Å; Q223-F262 CarbonylContact O-C 3.4Å; Q223-F262 WeakPolarHBondContact O-CA 3.49Å; Q223-A263 PolarHBondContact N-O 3.4Å; Q223-A263 PolarHBondContact O-N 2.82Å; Q223-H265 PolarHBondContact NE2-NE2 3.23Å; Q223-H265 PolarHBondContact OE1-NE2 2.64Å
224P88.2Confident75.4Confident53 Ų5364 Ų6434%0.34435%0.349SS..EExtended strand (participates in β ladder)trans-67.1126.5-179.927.3-33.4000110.7T226 T259 F262P224-T226 PolarHBondContact O-N 2.97Å; P224-T226 VanDerWaalsContact O-N 3.15Å; P224-T226 PolarHBondContact O-OG1 2Å; P224-T259 HydrophobicContact CB-CG2 3.67Å; P224-F262 HydrophobicContact CB-CD1 4.1Å; P224-F262 HydrophobicContact CB-CE1 3.77Å
225I91.9Very high75.9Confident13 Ų1362.3 Ų62.37%0.06734%0.339CS..EExtended strand (participates in β ladder)trans-75.3101.2167.1-51.1168.3000106.7V210 Q223 A240 I241 T259 V260 G261 A263V210-I225 HydrophobicContact CB-CD1 4.3Å; V210-I225 HydrophobicContact CG1-CD1 3.81Å; Q223-I225 PolarHBondContact O-N 3.42Å; I225-A240 WeakPolarHBondContact CA-O 3.44Å; I225-I241 HydrophobicContact CB-CG2 4.3Å; I225-I241 HydrophobicContact CG1-CG2 3.79Å; I225-T259 CarbonylContact O-C 3.52Å; I225-T259 VanDerWaalsContact O-CA 3.32Å; I225-T259 WeakPolarHBondContact O-CA 3.41Å; I225-V260 HydrophobicContact CB-CG2 3.7Å; I225-V260 HydrophobicContact CG2-CG2 3.44Å; I225-V260 VanDerWaalsContact CG2-CG2 3.44Å; I225-V260 PolarHBondContact O-N 3.03Å; I225-G261 PolarHBondContact N-O 2.85Å; I225-A263 HydrophobicContact CD1-CB 3.7Å; I225-A263 HydrophobicContact CG1-CB 3.66Å
226T90.2Very high77.1Confident9 Ų960.2 Ų60.26%0.05533%0.328CS..EExtended strand (participates in β ladder)trans-96.9129.6-176.9-560000109.7P224 Y228 Y239 A240 K256P224-T226 PolarHBondContact O-N 2.97Å; P224-T226 VanDerWaalsContact O-N 3.15Å; P224-T226 PolarHBondContact O-OG1 2Å; T226-Y228 HydrophobicContact CG2-CD2 4.39Å; T226-Y228 HydrophobicContact CG2-CE1 4.33Å; T226-Y228 HydrophobicContact CG2-CE2 3.73Å; T226-Y228 WeakPolarHBondContact O-CD2 3.36Å; T226-Y228 WeakPolarHBondContact O-CE2 3.49Å; T226-Y239 WeakPolarHBondContact O-CA 3.28Å; T226-A240 PolarHBondContact N-O 2.84Å; T226-A240 PolarHBondContact O-N 3.02Å; T226-K256 HydrophobicContact CG2-CD 4.35Å; T226-K256 HydrophobicContact CG2-CG 3.68Å
227M91.4Very high78.7Confident26 Ų2656.5 Ų56.513%0.12831%0.305CS..EExtended strand (participates in β ladder)trans-77.7136.4171.3-176.8-168.670.700109.9S229 N237 F238 Y239 G257 H258M227-S229 WeakPolarHBondContact CE-OG 3.46Å; M227-N237 HydrophobicContact CG-CB 4.17Å; M227-N237 PolarHBondContact SD-ND2 2.04Å; M227-N237 VanDerWaalsContact SD-ND2 3.44Å; M227-F238 CarbonylContact C-O 3.58Å; M227-Y239 HydrophobicContact CB-CD1 3.95Å; M227-Y239 HydrophobicContact CB-CE1 3.7Å; M227-Y239 HydrophobicContact CG-CD1 4.22Å; M227-Y239 HydrophobicContact CG-CE1 3.64Å; M227-Y239 HydrophobicContact SD-CE1 4.38Å; M227-G257 WeakPolarHBondContact O-CA 3.43Å; M227-G257 PolarHBondContact O-N 3.08Å; M227-H258 PolarHBondContact N-O 3.12Å
228Y90.7Very high80.4Confident3 Ų352.6 Ų52.61%0.01228%0.277CS..EExtended strand (participates in β ladder)trans-122.7127.5170.2-63-90.5000108.6T226 N237 F238 A240 E246 A249 T255 K256T226-Y228 HydrophobicContact CG2-CD2 4.39Å; T226-Y228 HydrophobicContact CG2-CE1 4.33Å; T226-Y228 HydrophobicContact CG2-CE2 3.73Å; T226-Y228 WeakPolarHBondContact O-CD2 3.36Å; T226-Y228 WeakPolarHBondContact O-CE2 3.49Å; Y228-N237 CarbonylContact O-C 3.53Å; Y228-N237 VanDerWaalsContact O-CA 3.3Å; Y228-N237 WeakPolarHBondContact O-CA 3.37Å; Y228-F238 HydrophobicContact CD2-CD1 4.16Å; Y228-F238 PolarHBondContact N-O 3.26Å; Y228-F238 PolarHBondContact O-N 3.47Å; Y228-A240 HydrophobicContact CD2-CB 4.41Å; Y228-A240 HydrophobicContact CE2-CB 4.08Å; Y228-E246 HydrophobicContact CE1-CB 4.39Å; Y228-E246 HydrophobicContact CE1-CG 4.03Å; Y228-E246 VanDerWaalsContact OH-CB 3.26Å; Y228-E246 WeakPolarHBondContact OH-CB 3Å; Y228-E246 WeakPolarHBondContact OH-CG 3.04Å; Y228-E246 PolarHBondContact OH-OE2 3.17Å; Y228-A249 HydrophobicContact CD1-CB 3.75Å; Y228-A249 HydrophobicContact CD2-CB 4.35Å; Y228-A249 HydrophobicContact CE1-CB 4.25Å; Y228-A249 HydrophobicContact CG-CB 3.82Å; Y228-T255 CarbonylContact C-O 3.46Å; Y228-T255 WeakPolarHBondContact CA-O 3.33Å; Y228-K256 HydrophobicContact CD1-CB 4.14Å; Y228-K256 HydrophobicContact CD1-CG 4.37Å; Y228-K256 HydrophobicContact CE1-CB 3.9Å; Y228-K256 HydrophobicContact CE1-CD 4.37Å; Y228-K256 HydrophobicContact CE1-CG 3.79Å
229S88.7Confident82Confident24 Ų2447 Ų4717%0.16825%0.25CC..EExtended strand (participates in β ladder)trans-119.5144.2-176.6-63.70000111M227 N237 Y254 T255M227-S229 WeakPolarHBondContact CE-OG 3.46Å; S229-N237 WeakPolarHBondContact CB-OD1 3.09Å; S229-N237 PolarHBondContact OG-OD1 2.76Å; S229-Y254 WeakPolarHBondContact O-CA 3.46Å; S229-T255 PolarHBondContact N-O 3Å; S229-T255 PolarHBondContact O-N 3.08Å
230R84.7Confident83.1Confident69 Ų6946.8 Ų46.826%0.2625%0.249SC..  trans-120.6136177.6-166.8176.5177.3-174.3-2.7110.2L232 Y254R230-L232 WeakPolarHBondContact CD-O 3.38Å; R230-L232 WeakPolarHBondContact CG-O 3.42Å; R230-Y254 HydrophobicContact CB-CD1 3.74Å; R230-Y254 HydrophobicContact CB-CD2 4.42Å; R230-Y254 HydrophobicContact CB-CE1 3.75Å; R230-Y254 HydrophobicContact CB-CE2 4.42Å; R230-Y254 HydrophobicContact CB-CG 4.06Å
231Q79Confident83.4Confident169 Ų16940 Ų4079%0.7922%0.218SC*.SBendtrans-82.5-25.5179.5-65.2-65.7-1700112.8
232L75.4Confident83.2Confident122 Ų12238.5 Ų38.564%0.63921%0.208SC*.SBendtrans-99.5147.2177.7-65.9173.2000110.6R230 P234R230-L232 WeakPolarHBondContact CD-O 3.38Å; R230-L232 WeakPolarHBondContact CG-O 3.42Å; L232-P234 CarbonylContact O-C 3.58Å
233P66.8Low82.8Confident101 Ų10143 Ų4366%0.65623%0.232SC*.SBendtrans-53.3141.3176.6-28.435.9000113.6T235P233-T235 HydrophobicContact CG-CG2 4.49Å
234P67.7Low82Confident12 Ų1247.5 Ų47.58%0.07826%0.257CS..SBendcis-71.5128.2-7.628.5-32.9000112L232 T236 Y280L232-P234 CarbonylContact O-C 3.58Å; P234-T236 PolarHBondContact O-N 3.2Å; P234-Y280 HydrophobicContact CG-CE2 4.47Å
235T75.6Confident81.4Confident42 Ų4247.8 Ų47.826%0.25826%0.256SS..  trans-82.713.3-174.447.80000114L180 P233L180-T235 PolarHBondContact O-OG1 2.96Å; P233-T235 HydrophobicContact CG-CG2 4.49Å
236T80.8Confident80.8Confident1 Ų149.7 Ų49.71%0.00627%0.265CS..  trans-67.6148.9178.551.20000111.9H181 P234 Y254 L284 G285 F286H181-T236 WeakPolarHBondContact O-CG2 3.38Å; P234-T236 PolarHBondContact O-N 3.2Å; T236-Y254 WeakPolarHBondContact O-CE1 3.18Å; T236-L284 WeakPolarHBondContact CG2-O 3.32Å; T236-G285 WeakPolarHBondContact OG1-CA 3.38Å; T236-F286 PolarHBondContact OG1-N 2.81Å
237N88.3Confident80.3Confident5 Ų555.6 Ų55.63%0.02729%0.291CS..  trans-77144.7167.6-68-17.9000110.4K182 M227 Y228 S229 Y239K182-N237 WeakPolarHBondContact CE-ND2 3.45Å; K182-N237 WeakPolarHBondContact CE-OD1 2.92Å; M227-N237 HydrophobicContact CG-CB 4.17Å; M227-N237 PolarHBondContact SD-ND2 2.04Å; M227-N237 VanDerWaalsContact SD-ND2 3.44Å; Y228-N237 CarbonylContact O-C 3.53Å; Y228-N237 VanDerWaalsContact O-CA 3.3Å; Y228-N237 WeakPolarHBondContact O-CA 3.37Å; S229-N237 WeakPolarHBondContact CB-OD1 3.09Å; S229-N237 PolarHBondContact OG-OD1 2.76Å; N237-Y239 HydrophobicContact CB-CD2 4.3Å; N237-Y239 HydrophobicContact CB-CE2 3.49Å; N237-Y239 VanDerWaalsContact CB-CE2 3.49Å; N237-Y239 PolarHBondContact ND2-OH 3.11Å; N237-Y239 VanDerWaalsContact ND2-OH 3.08Å
238F87.5Confident79.8Confident11 Ų1159.3 Ų59.35%0.04830%0.304CS..EExtended strand (participates in β ladder)trans-112.1127.5169.2172.9-127.2000108.4M227 Y228 A240 D245 W248 A249 Y254 T278 F286M227-F238 CarbonylContact C-O 3.58Å; Y228-F238 HydrophobicContact CD2-CD1 4.16Å; Y228-F238 PolarHBondContact N-O 3.26Å; Y228-F238 PolarHBondContact O-N 3.47Å; F238-A240 HydrophobicContact CD1-CB 4.29Å; F238-A240 HydrophobicContact CE1-CB 3.63Å; F238-A240 HydrophobicContact CE2-CB 4.35Å; F238-A240 HydrophobicContact CZ-CB 3.66Å; F238-D245 HydrophobicContact CE1-CB 3.96Å; F238-D245 HydrophobicContact CZ-CB 4.04Å; F238-W248 HydrophobicContact CD1-CE3 4.44Å; F238-W248 HydrophobicContact CD1-CZ3 4.33Å; F238-W248 HydrophobicContact CE1-CE3 4.13Å; F238-W248 HydrophobicContact CE1-CZ3 4.39Å; F238-A249 HydrophobicContact CD1-CB 3.96Å; F238-A249 HydrophobicContact CE1-CB 4.22Å; F238-Y254 HydrophobicContact CB-CD1 4.28Å; F238-Y254 HydrophobicContact CB-CE1 4.1Å; F238-T278 HydrophobicContact CD2-CG2 4.4Å; F238-T278 HydrophobicContact CE2-CG2 4.08Å; F238-F286 HydrophobicContact CB-CD2 3.8Å; F238-F286 HydrophobicContact CB-CE2 4.08Å; F238-F286 HydrophobicContact CB-CG 4.26Å; F238-F286 AromaticContact CD2-CD1 3.93Å; F238-F286 HydrophobicContact CD2-CD1 3.93Å; F238-F286 HydrophobicContact CD2-CD2 4.19Å; F238-F286 AromaticContact CD2-CE1 3.94Å; F238-F286 HydrophobicContact CD2-CE1 3.94Å; F238-F286 HydrophobicContact CD2-CE2 4.22Å; F238-F286 HydrophobicContact CD2-CG 4.04Å; F238-F286 HydrophobicContact CD2-CZ 4.09Å; F238-F286 HydrophobicContact CE2-CD1 4.46Å; F238-F286 HydrophobicContact CE2-CE1 4.17Å; F238-F286 HydrophobicContact CE2-CZ 4.44Å; F238-F286 HydrophobicContact CG-CD2 4.23Å; F238-F286 HydrophobicContact CG-CE2 4.16Å; F238-F286 HydrophobicContact CG-CZ 4.38Å
239Y91.1Very high79.5Confident8 Ų859.2 Ų59.23%0.03130%0.303CS..EExtended strand (participates in β ladder)trans-110.9122.6178.3-58.5-97.8000109.1I184 L185 T226 M227 N237 V260 Q288I184-Y239 WeakPolarHBondContact CA-OH 2.92Å; L185-Y239 HydrophobicContact CB-CD1 4.17Å; L185-Y239 HydrophobicContact CB-CD2 4.19Å; L185-Y239 HydrophobicContact CB-CE1 3.91Å; L185-Y239 HydrophobicContact CB-CE2 3.94Å; L185-Y239 HydrophobicContact CB-CG 4.31Å; L185-Y239 HydrophobicContact CD1-CD2 3.9Å; L185-Y239 HydrophobicContact CD1-CE2 4.37Å; L185-Y239 HydrophobicContact CD1-CG 4.06Å; L185-Y239 HydrophobicContact CG-CD2 3.96Å; L185-Y239 HydrophobicContact CG-CE2 3.9Å; L185-Y239 HydrophobicContact CG-CG 4.39Å; L185-Y239 PolarHBondContact N-OH 3.11Å; L185-Y239 VanDerWaalsContact O-CE1 3.3Å; L185-Y239 WeakPolarHBondContact O-CE1 3.02Å; L185-Y239 PolarHBondContact O-OH 2.83Å; T226-Y239 WeakPolarHBondContact O-CA 3.28Å; M227-Y239 HydrophobicContact CB-CD1 3.95Å; M227-Y239 HydrophobicContact CB-CE1 3.7Å; M227-Y239 HydrophobicContact CG-CD1 4.22Å; M227-Y239 HydrophobicContact CG-CE1 3.64Å; M227-Y239 HydrophobicContact SD-CE1 4.38Å; N237-Y239 HydrophobicContact CB-CD2 4.3Å; N237-Y239 HydrophobicContact CB-CE2 3.49Å; N237-Y239 VanDerWaalsContact CB-CE2 3.49Å; N237-Y239 PolarHBondContact ND2-OH 3.11Å; N237-Y239 VanDerWaalsContact ND2-OH 3.08Å; Y239-V260 HydrophobicContact CD1-CG1 4.3Å; Y239-V260 HydrophobicContact CD1-CG2 4.02Å; Y239-V260 HydrophobicContact CE1-CG1 3.92Å; Y239-V260 HydrophobicContact CE1-CG2 4.4Å; Y239-Q288 VanDerWaalsContact CD2-OE1 3.23Å; Y239-Q288 PolarHBondContact O-NE2 3.11Å; Y239-Q288 PolarHBondContact O-OE1 3.31Å
240A86.6Confident79.3Confident7 Ų761.2 Ų61.26%0.05832%0.315CS..EExtended strand (participates in β ladder)trans-135.1157.7-173.500000113.2I225 T226 Y228 F238 D245I225-A240 WeakPolarHBondContact CA-O 3.44Å; T226-A240 PolarHBondContact N-O 2.84Å; T226-A240 PolarHBondContact O-N 3.02Å; Y228-A240 HydrophobicContact CD2-CB 4.41Å; Y228-A240 HydrophobicContact CE2-CB 4.08Å; F238-A240 HydrophobicContact CD1-CB 4.29Å; F238-A240 HydrophobicContact CE1-CB 3.63Å; F238-A240 HydrophobicContact CE2-CB 4.35Å; F238-A240 HydrophobicContact CZ-CB 3.66Å; A240-D245 HydrophobicContact CB-CB 3.36Å
241I82.6Confident79.3Confident27 Ų2762.6 Ų62.614%0.13834%0.335CS..  trans-120.9121.4172.453.7172.6000108.7Q223 I225 A263 V264 H265Q223-I241 HydrophobicContact CB-CB 4.11Å; Q223-I241 HydrophobicContact CB-CG2 4.44Å; I225-I241 HydrophobicContact CB-CG2 4.3Å; I225-I241 HydrophobicContact CG1-CG2 3.79Å; I241-A263 HydrophobicContact CD1-CB 4.4Å; I241-A263 HydrophobicContact CG2-CB 4.09Å; I241-V264 VanDerWaalsContact CD1-O 3.25Å; I241-V264 WeakPolarHBondContact CD1-O 3.38Å; I241-H265 PolarHBondContact O-CE1 3.06Å
242G74.8Confident79.5Confident15 Ų1557.8 Ų57.816%0.15532%0.315CS..SBendtrans103.2168.5174.300000115.6Q223Q223-G242 VanDerWaalsContact OE1-CA 3.28Å
243N72Confident80Confident127 Ų12754.2 Ų54.268%0.67931%0.307SS*.Hα-helixtrans-78.3-26.9-167.2-61.6-16.1000113.7E246 H247N243-E246 PolarHBondContact O-N 3.38Å; N243-H247 PolarHBondContact O-CD2 2.55Å; N243-H247 PolarHBondContact O-N 3.12Å; N243-H247 VanDerWaalsContact O-N 3.14Å
244L68Low81.1Confident153 Ų15349.8 Ų49.880%0.80128%0.277SS*.Hα-helixtrans-64.5-45.9179.8-83.5151.6000111.2E246 H247 W248L244-E246 VanDerWaalsContact C-N 3.33Å; L244-E246 PolarHBondContact O-N 3.42Å; L244-H247 PolarHBondContact O-N 3.09Å; L244-W248 PolarHBondContact O-N 3.23Å; L244-W248 VanDerWaalsContact O-N 3.09Å
245D76.3Confident82.2Confident59 Ų5953.6 Ų53.632%0.31630%0.301SS..Hα-helixtrans-68.4-33.6178.2-66.1-36.3000112.2F238 A240 W248 A249F238-D245 HydrophobicContact CE1-CB 3.96Å; F238-D245 HydrophobicContact CZ-CB 4.04Å; A240-D245 HydrophobicContact CB-CB 3.36Å; D245-W248 PolarHBondContact O-N 2.77Å; D245-A249 VanDerWaalsContact O-CB 3.23Å; D245-A249 WeakPolarHBondContact O-CB 3.4Å; D245-A249 PolarHBondContact O-N 3.08Å
246E78.5Confident82.8Confident54 Ų5456.6 Ų56.625%0.25231%0.31SS..Hα-helixtrans-60.9-46.5173.5-179162.5179.600111.5Y228 N243 L244 A249 T250 K256Y228-E246 HydrophobicContact CE1-CB 4.39Å; Y228-E246 HydrophobicContact CE1-CG 4.03Å; Y228-E246 VanDerWaalsContact OH-CB 3.26Å; Y228-E246 WeakPolarHBondContact OH-CB 3Å; Y228-E246 WeakPolarHBondContact OH-CG 3.04Å; Y228-E246 PolarHBondContact OH-OE2 3.17Å; N243-E246 PolarHBondContact O-N 3.38Å; L244-E246 VanDerWaalsContact C-N 3.33Å; L244-E246 PolarHBondContact O-N 3.42Å; E246-A249 PolarHBondContact O-N 3.26Å; E246-T250 HydrophobicContact CG-CG2 4.46Å; E246-T250 WeakPolarHBondContact O-CB 3.27Å; E246-T250 WeakPolarHBondContact O-CG2 3.06Å; E246-T250 PolarHBondContact O-N 3.08Å; E246-T250 PolarHBondContact O-OG1 2.85Å; E246-K256 IonicContact OE1-NZ 2.77Å; E246-K256 PolarHBondContact OE1-NZ 3.41Å; E246-K256 IonicContact OE2-NZ 3.59Å; E246-K256 PolarHBondContact OE2-NZ 2.94Å
247H78.9Confident83.1Confident133 Ų13358.1 Ų58.162%0.61633%0.326SS*.Hα-helixtrans-62.7-42.1176.5-83.4-56.8000112N243 L244 T250 S251N243-H247 PolarHBondContact O-CD2 2.55Å; N243-H247 PolarHBondContact O-N 3.12Å; N243-H247 VanDerWaalsContact O-N 3.14Å; L244-H247 PolarHBondContact O-N 3.09Å; H247-T250 PolarHBondContact O-OG1 3.2Å; H247-S251 VanDerWaalsContact O-CB 3.26Å; H247-S251 WeakPolarHBondContact O-CB 3.28Å; H247-S251 PolarHBondContact O-N 3.48Å; H247-S251 PolarHBondContact O-OG 3.38Å
248W82.7Confident83Confident104 Ų10460.6 Ų60.639%0.39434%0.337SS..Hα-helixtrans-63.6-48.3176.2-178.791.1000111.6F238 L244 D245 T250 S251 N252 Y254 F286F238-W248 HydrophobicContact CD1-CE3 4.44Å; F238-W248 HydrophobicContact CD1-CZ3 4.33Å; F238-W248 HydrophobicContact CE1-CE3 4.13Å; F238-W248 HydrophobicContact CE1-CZ3 4.39Å; L244-W248 PolarHBondContact O-N 3.23Å; L244-W248 VanDerWaalsContact O-N 3.09Å; D245-W248 PolarHBondContact O-N 2.77Å; W248-T250 PolarHBondContact O-N 3.28Å; W248-S251 PolarHBondContact O-N 3.21Å; W248-N252 HydrophobicContact CH2-CB 4.3Å; W248-N252 HydrophobicContact CZ2-CB 4.35Å; W248-N252 PolarHBondContact NE1-ND2 2.79Å; W248-N252 WeakPolarHBondContact O-CB 3.43Å; W248-N252 PolarHBondContact O-N 2.77Å; W248-N252 PolarHBondContact O-ND2 3.16Å; W248-Y254 HydrophobicContact CH2-CE2 4.32Å; W248-Y254 HydrophobicContact CZ3-CD2 4.5Å; W248-Y254 HydrophobicContact CZ3-CE2 4.22Å; W248-F286 AromaticContact CH2-CE2 3.56Å; W248-F286 HydrophobicContact CH2-CE2 3.56Å; W248-F286 AromaticContact CH2-CZ 3.31Å; W248-F286 HydrophobicContact CH2-CZ 3.31Å; W248-F286 HydrophobicContact CZ2-CZ 4.26Å; W248-F286 AromaticContact CZ3-CE2 3.65Å; W248-F286 HydrophobicContact CZ3-CE2 3.65Å; W248-F286 AromaticContact CZ3-CZ 3.48Å; W248-F286 HydrophobicContact CZ3-CZ 3.48Å; W248-F286 VanDerWaalsContact CZ3-CZ 3.48Å
249A83Confident83.1Confident0 Ų063.3 Ų63.30%036%0.355CS..Hα-helixtrans-62.2-47.4-176.700000111.4Y228 F238 D245 E246 S251 N252 G253 Y254Y228-A249 HydrophobicContact CD1-CB 3.75Å; Y228-A249 HydrophobicContact CD2-CB 4.35Å; Y228-A249 HydrophobicContact CE1-CB 4.25Å; Y228-A249 HydrophobicContact CG-CB 3.82Å; F238-A249 HydrophobicContact CD1-CB 3.96Å; F238-A249 HydrophobicContact CE1-CB 4.22Å; D245-A249 VanDerWaalsContact O-CB 3.23Å; D245-A249 WeakPolarHBondContact O-CB 3.4Å; D245-A249 PolarHBondContact O-N 3.08Å; E246-A249 PolarHBondContact O-N 3.26Å; A249-S251 PolarHBondContact O-N 2.93Å; A249-N252 CarbonylContact O-C 3.6Å; A249-N252 PolarHBondContact O-N 2.93Å; A249-N252 VanDerWaalsContact O-N 3.15Å; A249-G253 PolarHBondContact O-N 2.89Å; A249-Y254 HydrophobicContact CB-CG 4.48Å; A249-Y254 WeakPolarHBondContact O-CB 3.4Å; A249-Y254 PolarHBondContact O-N 3.46Å
250T84.8Confident82.9Confident67 Ų6763.1 Ų63.141%0.41135%0.354SS..Hα-helixtrans-64.2-39.4178.151.70000112.2E246 H247 W248 N252 G253E246-T250 HydrophobicContact CG-CG2 4.46Å; E246-T250 WeakPolarHBondContact O-CB 3.27Å; E246-T250 WeakPolarHBondContact O-CG2 3.06Å; E246-T250 PolarHBondContact O-N 3.08Å; E246-T250 PolarHBondContact O-OG1 2.85Å; H247-T250 PolarHBondContact O-OG1 3.2Å; W248-T250 PolarHBondContact O-N 3.28Å; T250-N252 PolarHBondContact O-N 3.43Å; T250-G253 PolarHBondContact O-N 3.15Å
251S85.9Confident83Confident98 Ų9862.9 Ų62.969%0.68535%0.353SS*.Hα-helixtrans-67-23.5175.1-57.10000113.4H247 W248 A249H247-S251 VanDerWaalsContact O-CB 3.26Å; H247-S251 WeakPolarHBondContact O-CB 3.28Å; H247-S251 PolarHBondContact O-N 3.48Å; H247-S251 PolarHBondContact O-OG 3.38Å; W248-S251 PolarHBondContact O-N 3.21Å; A249-S251 PolarHBondContact O-N 2.93Å
252N82.9Confident83.2Confident68 Ų6862.8 Ų62.836%0.36435%0.351SS..THydrogen-bonded Turntrans-101.219.7179.4-73.5-84.3000113.3W248 A249 T250 Y254W248-N252 HydrophobicContact CH2-CB 4.3Å; W248-N252 HydrophobicContact CZ2-CB 4.35Å; W248-N252 PolarHBondContact NE1-ND2 2.79Å; W248-N252 WeakPolarHBondContact O-CB 3.43Å; W248-N252 PolarHBondContact O-N 2.77Å; W248-N252 PolarHBondContact O-ND2 3.16Å; A249-N252 CarbonylContact O-C 3.6Å; A249-N252 PolarHBondContact O-N 2.93Å; A249-N252 VanDerWaalsContact O-N 3.15Å; T250-N252 PolarHBondContact O-N 3.43Å; N252-Y254 HydrophobicContact CB-CD2 4.26Å; N252-Y254 HydrophobicContact CB-CE2 4.41Å; N252-Y254 PolarHBondContact O-N 2.86Å
253G86.2Confident83.9Confident46 Ų4663.5 Ų63.547%0.47436%0.356SS..THydrogen-bonded Turntrans79.514171.900000115.1A249 T250A249-G253 PolarHBondContact O-N 2.89Å; T250-G253 PolarHBondContact O-N 3.15Å
254Y88.8Confident84.2Confident8 Ų858.2 Ų58.23%0.03133%0.328CS..PPolyproline II helixtrans-82.6142170.3-67-107.5000110.8S229 R230 T236 F238 W248 A249 N252 F286S229-Y254 WeakPolarHBondContact O-CA 3.46Å; R230-Y254 HydrophobicContact CB-CD1 3.74Å; R230-Y254 HydrophobicContact CB-CD2 4.42Å; R230-Y254 HydrophobicContact CB-CE1 3.75Å; R230-Y254 HydrophobicContact CB-CE2 4.42Å; R230-Y254 HydrophobicContact CB-CG 4.06Å; T236-Y254 WeakPolarHBondContact O-CE1 3.18Å; F238-Y254 HydrophobicContact CB-CD1 4.28Å; F238-Y254 HydrophobicContact CB-CE1 4.1Å; W248-Y254 HydrophobicContact CH2-CE2 4.32Å; W248-Y254 HydrophobicContact CZ3-CD2 4.5Å; W248-Y254 HydrophobicContact CZ3-CE2 4.22Å; A249-Y254 HydrophobicContact CB-CG 4.48Å; A249-Y254 WeakPolarHBondContact O-CB 3.4Å; A249-Y254 PolarHBondContact O-N 3.46Å; N252-Y254 HydrophobicContact CB-CD2 4.26Å; N252-Y254 HydrophobicContact CB-CE2 4.41Å; N252-Y254 PolarHBondContact O-N 2.86Å; Y254-F286 HydrophobicContact CE1-CD2 4.37Å; Y254-F286 HydrophobicContact CE1-CE2 4.46Å; Y254-F286 HydrophobicContact CE2-CE2 4.36Å; Y254-F286 AromaticContact CZ-CE2 3.85Å; Y254-F286 WeakPolarHBondContact OH-CD2 3.46Å; Y254-F286 WeakPolarHBondContact OH-CE2 3.18Å
255T90.3Very high84.5Confident93 Ų9356.1 Ų56.157%0.57131%0.314SS*.EExtended strand (participates in β ladder)trans-99.6132.4174.9-51.50000109.7Y228 S229 G257Y228-T255 CarbonylContact C-O 3.46Å; Y228-T255 WeakPolarHBondContact CA-O 3.33Å; S229-T255 PolarHBondContact N-O 3Å; S229-T255 PolarHBondContact O-N 3.08Å; T255-G257 PolarHBondContact O-N 3.03Å
256K89.6Confident83.7Confident104 Ų10457.4 Ų57.445%0.45232%0.318SS..EExtended strand (participates in β ladder)trans-64.7129.2176.3-167.1175.7-167.6165.70110.6T226 Y228 E246T226-K256 HydrophobicContact CG2-CD 4.35Å; T226-K256 HydrophobicContact CG2-CG 3.68Å; Y228-K256 HydrophobicContact CD1-CB 4.14Å; Y228-K256 HydrophobicContact CD1-CG 4.37Å; Y228-K256 HydrophobicContact CE1-CB 3.9Å; Y228-K256 HydrophobicContact CE1-CD 4.37Å; Y228-K256 HydrophobicContact CE1-CG 3.79Å; E246-K256 IonicContact OE1-NZ 2.77Å; E246-K256 PolarHBondContact OE1-NZ 3.41Å; E246-K256 IonicContact OE2-NZ 3.59Å; E246-K256 PolarHBondContact OE2-NZ 2.94Å
257G86.7Confident82.8Confident33 Ų3358.4 Ų58.434%0.3433%0.325SS..EExtended strand (participates in β ladder)trans-108.1-149.8176.500000112.3M227 T255M227-G257 WeakPolarHBondContact O-CA 3.43Å; M227-G257 PolarHBondContact O-N 3.08Å; T255-G257 PolarHBondContact O-N 3.03Å
258H86.6Confident81.2Confident57 Ų5752.8 Ų52.826%0.26430%0.303SS..EExtended strand (participates in β ladder)trans-84.6163.5179.563.7-85000113.1E186 K191 M227E186-H258 IonicContact OE2-CE1 3.7Å; E186-H258 IonicContact OE2-NE2 3.58Å; E186-H258 PolarHBondContact OE2-NE2 2.92Å; K191-H258 PolarHBondContact NZ-CD2 3.24Å; K191-H258 PolarHBondContact NZ-CE1 3.39Å; K191-H258 PolarHBondContact NZ-ND1 3Å; K191-H258 PolarHBondContact NZ-NE2 2.95Å; M227-H258 PolarHBondContact N-O 3.12Å
259T88.1Confident79.9Confident69 Ų6949.6 Ų49.642%0.42330%0.295SS..EExtended strand (participates in β ladder)trans-80.1125.7168.7-55.70000110P224 I225 G261 F262P224-T259 HydrophobicContact CB-CG2 3.67Å; I225-T259 CarbonylContact O-C 3.52Å; I225-T259 VanDerWaalsContact O-CA 3.32Å; I225-T259 WeakPolarHBondContact O-CA 3.41Å; T259-G261 WeakPolarHBondContact CG2-O 3.38Å; T259-F262 HydrophobicContact CG2-CE1 4.49Å; T259-F262 HydrophobicContact CG2-CE2 4.49Å; T259-F262 HydrophobicContact CG2-CZ 4.23Å
260V88.8Confident78.8Confident3 Ų352.8 Ų52.82%0.01832%0.317CS..EExtended strand (participates in β ladder)trans-91.5-17.5178.2-64.40000113.1L172 T187 I225 Y239L172-V260 HydrophobicContact CD1-CG2 4.47Å; T187-V260 WeakPolarHBondContact CB-O 3.04Å; T187-V260 WeakPolarHBondContact CG2-O 3.43Å; T187-V260 PolarHBondContact OG1-O 2.91Å; I225-V260 HydrophobicContact CB-CG2 3.7Å; I225-V260 HydrophobicContact CG2-CG2 3.44Å; I225-V260 VanDerWaalsContact CG2-CG2 3.44Å; I225-V260 PolarHBondContact O-N 3.03Å; Y239-V260 HydrophobicContact CD1-CG1 4.3Å; Y239-V260 HydrophobicContact CD1-CG2 4.02Å; Y239-V260 HydrophobicContact CE1-CG1 3.92Å; Y239-V260 HydrophobicContact CE1-CG2 4.4Å
261G87.8Confident77.6Confident2 Ų252 Ų522%0.02132%0.321CS..EExtended strand (participates in β ladder)trans169.8-163.8-179.600000110.3P211 I225 T259P211-G261 CarbonylContact O-C 3.41Å; P211-G261 VanDerWaalsContact O-CA 3.28Å; P211-G261 WeakPolarHBondContact O-CA 3.21Å; I225-G261 PolarHBondContact N-O 2.85Å; T259-G261 WeakPolarHBondContact CG2-O 3.38Å
262F87.5Confident76.6Confident26 Ų2649 Ų4911%0.11430%0.303CS..EExtended strand (participates in β ladder)trans-125.8141.9175.7-60.5-93.4000110.2P211 T214 L222 Q223 P224 T259P211-F262 VanDerWaalsContact CD-O 3.24Å; P211-F262 WeakPolarHBondContact CD-O 3.42Å; P211-F262 HydrophobicContact CG-CB 4.07Å; P211-F262 PolarHBondContact O-N 3.36Å; T214-F262 HydrophobicContact CG2-CD1 3.48Å; T214-F262 VanDerWaalsContact CG2-CD1 3.48Å; T214-F262 HydrophobicContact CG2-CE1 3.11Å; T214-F262 HydrophobicContact CG2-CE2 4.27Å; T214-F262 HydrophobicContact CG2-CG 4.23Å; T214-F262 HydrophobicContact CG2-CZ 3.56Å; L222-F262 HydrophobicContact CB-CB 4.23Å; L222-F262 HydrophobicContact CD2-CB 3.9Å; L222-F262 HydrophobicContact CG-CB 4.41Å; Q223-F262 CarbonylContact O-C 3.4Å; Q223-F262 WeakPolarHBondContact O-CA 3.49Å; P224-F262 HydrophobicContact CB-CD1 4.1Å; P224-F262 HydrophobicContact CB-CE1 3.77Å; T259-F262 HydrophobicContact CG2-CE1 4.49Å; T259-F262 HydrophobicContact CG2-CE2 4.49Å; T259-F262 HydrophobicContact CG2-CZ 4.23Å
263A88.3Confident75.7Confident29 Ų2951 Ų5124%0.2432%0.317CS..EExtended strand (participates in β ladder)trans-139.7-177.217600000109.9Q223 I225 I241Q223-A263 PolarHBondContact N-O 3.4Å; Q223-A263 PolarHBondContact O-N 2.82Å; I225-A263 HydrophobicContact CD1-CB 3.7Å; I225-A263 HydrophobicContact CG1-CB 3.66Å; I241-A263 HydrophobicContact CD1-CB 4.4Å; I241-A263 HydrophobicContact CG2-CB 4.09Å
264V78.4Confident75.1Confident17 Ų1750.9 Ų50.910%0.10331%0.308CS..  trans-129.3153.7-178-63.80000108.5A221 L222 I241 H266 T269 C270 A272A221-V264 HydrophobicContact CB-CG1 4.32Å; L222-V264 HydrophobicContact CD2-CG1 4.15Å; I241-V264 VanDerWaalsContact CD1-O 3.25Å; I241-V264 WeakPolarHBondContact CD1-O 3.38Å; V264-H266 VanDerWaalsContact C-N 3.32Å; V264-H266 WeakPolarHBondContact CG2-O 3.18Å; V264-H266 PolarHBondContact O-N 2.72Å; V264-T269 HydrophobicContact CB-CG2 3.88Å; V264-T269 HydrophobicContact CG1-CG2 3.83Å; V264-T269 HydrophobicContact CG2-CG2 4.37Å; V264-T269 WeakPolarHBondContact CG2-O 3.47Å; V264-C270 HydrophobicContact CG1-CB 4.24Å; V264-A272 HydrophobicContact CG2-CB 3.37Å
265H73.7Confident74.3Confident108 Ų10852 Ų5250%0.532%0.316SS..SBendtrans-67.4-29.8179.9-75.4-71.4000113.7Q223 I241Q223-H265 PolarHBondContact NE2-NE2 3.23Å; Q223-H265 PolarHBondContact OE1-NE2 2.64Å; I241-H265 PolarHBondContact O-CE1 3.06Å
266H59.4Low73.6Confident86 Ų8650.6 Ų50.640%0.39831%0.307SS..SBendtrans-123.9138.3-169.2-49.9-84.7000112.3V264 T269V264-H266 VanDerWaalsContact C-N 3.32Å; V264-H266 WeakPolarHBondContact CG2-O 3.18Å; V264-H266 PolarHBondContact O-N 2.72Å; H266-T269 VanDerWaalsContact O-CB 3.23Å; H266-T269 WeakPolarHBondContact O-CB 3.08Å; H266-T269 PolarHBondContact O-N 3.24Å; H266-T269 VanDerWaalsContact O-N 3.11Å; H266-T269 PolarHBondContact O-OG1 3.43Å
267N61.4Low72.8Confident75 Ų7551 Ų5140%0.40131%0.307SS..THydrogen-bonded Turntrans-54.5139.7170-169-2.6000110.2T269 A272 N311N267-T269 PolarHBondContact O-N 2.75Å; N267-A272 PolarHBondContact OD1-O 3.03Å; N267-N311 WeakPolarHBondContact CB-ND2 3.36Å
268G44.7Very low72.2Confident15 Ų1552.6 Ų52.616%0.15531%0.31CS..THydrogen-bonded Turntrans84.3-23.4-175.200000114.4C270 G271 A272G268-C270 PolarHBondContact O-N 3.29Å; G268-G271 PolarHBondContact O-N 2.03Å; G268-G271 VanDerWaalsContact O-N 3.1Å; G268-A272 VanDerWaalsContact CA-O 3.29Å; G268-A272 WeakPolarHBondContact CA-O 3.25Å; G268-A272 PolarHBondContact N-O 3.32Å
269T54.7Low71.2Confident38 Ų3852.8 Ų52.823%0.23331%0.31CS..G310 helixtrans-62.8123.4178.8-57.70000109.6A221 V264 H266 N267 G271 A272A221-T269 HydrophobicContact CB-CG2 3.44Å; A221-T269 VanDerWaalsContact CB-CG2 3.44Å; V264-T269 HydrophobicContact CB-CG2 3.88Å; V264-T269 HydrophobicContact CG1-CG2 3.83Å; V264-T269 HydrophobicContact CG2-CG2 4.37Å; V264-T269 WeakPolarHBondContact CG2-O 3.47Å; H266-T269 VanDerWaalsContact O-CB 3.23Å; H266-T269 WeakPolarHBondContact O-CB 3.08Å; H266-T269 PolarHBondContact O-N 3.24Å; H266-T269 VanDerWaalsContact O-N 3.11Å; H266-T269 PolarHBondContact O-OG1 3.43Å; N267-T269 PolarHBondContact O-N 2.75Å; T269-G271 PolarHBondContact O-N 2.67Å; T269-G271 VanDerWaalsContact O-N 3.1Å; T269-A272 WeakPolarHBondContact O-CB 3.47Å; T269-A272 PolarHBondContact O-N 2.84Å
270C60.8Low70.2Confident67 Ų6754.9 Ų54.945%0.45331%0.311SS..G310 helixtrans54.430.2-177.8-54.10000114.4C219 V264 G268 A272C219-C270 HydrophobicContact CB-CB 3.48Å; C219-C270 VanDerWaalsContact CB-CB 3.48Å; C219-C270 WeakPolarHBondContact CB-SG 3.44Å; C219-C270 WeakPolarHBondContact SG-CB 3.44Å; C219-C270 CovalentContact SG-SG 1.96Å; C219-C270 PolarHBondContact SG-SG 2.96Å; V264-C270 HydrophobicContact CG1-CB 4.24Å; G268-C270 PolarHBondContact O-N 3.29Å; C270-A272 VanDerWaalsContact C-N 3.28Å; C270-A272 PolarHBondContact O-N 2.89Å
271G60.1Low69.2Low49 Ų4957.4 Ų57.451%0.50532%0.324SS..G310 helixtrans7610179.600000114.6G268 T269 T273G268-G271 PolarHBondContact O-N 2.03Å; G268-G271 VanDerWaalsContact O-N 3.1Å; T269-G271 PolarHBondContact O-N 2.67Å; T269-G271 VanDerWaalsContact O-N 3.1Å; G271-T273 PolarHBondContact O-N 3.33Å
272A63Low68Low37 Ų3763.3 Ų63.331%0.30636%0.356SS..  trans-61.2131.5171.300000109.9V264 N267 G268 T269 C270V264-A272 HydrophobicContact CG2-CB 3.37Å; N267-A272 PolarHBondContact OD1-O 3.03Å; G268-A272 VanDerWaalsContact CA-O 3.29Å; G268-A272 WeakPolarHBondContact CA-O 3.25Å; G268-A272 PolarHBondContact N-O 3.32Å; T269-A272 WeakPolarHBondContact O-CB 3.47Å; T269-A272 PolarHBondContact O-N 2.84Å; C270-A272 VanDerWaalsContact C-N 3.28Å; C270-A272 PolarHBondContact O-N 2.89Å
273T65.5Low66.9Low108 Ų10869 Ų6966%0.66339%0.385SS*.  trans-126.4-17.7-174.444.30000113.7G271 P275G271-T273 PolarHBondContact O-N 3.33Å; T273-P275 WeakPolarHBondContact O-CD 2.93Å
274V72.6Confident65.8Low45 Ų4571.5 Ų71.527%0.27340%0.395SS..  trans-107.1108.4-175.4-1750000108.7I207 T290I207-V274 WeakPolarHBondContact O-CG1 3.11Å; V274-T290 HydrophobicContact CG1-CG2 3.64Å
275P72.1Confident65.4Low31 Ų3170.9 Ų70.920%0.20139%0.391CS..  trans-72.4137.4173.929.9-32.8000110.3T273 Y277 T290T273-P275 WeakPolarHBondContact O-CD 2.93Å; P275-Y277 HydrophobicContact CB-CE1 4.45Å; P275-Y277 HydrophobicContact CB-CE2 3.98Å; P275-Y277 HydrophobicContact CG-CE2 3.76Å; P275-Y277 WeakPolarHBondContact CG-OH 3.3Å; P275-T290 VanDerWaalsContact O-CG2 3.31Å; P275-T290 WeakPolarHBondContact O-CG2 3.38Å
276V76.4Confident65.7Low64 Ų6466.3 Ų66.339%0.38837%0.37SS..  trans-107.9117.9169.5-178.10000107.9Q288 L289 T290V276-Q288 HydrophobicContact CG1-CB 3.86Å; V276-L289 CarbonylContact C-O 3.58Å; V276-L289 WeakPolarHBondContact CA-O 3.48Å; V276-T290 HydrophobicContact CB-CG2 4.4Å; V276-T290 HydrophobicContact CG2-CG2 3.74Å
277Y72.3Confident66.5Low112 Ų11263.7 Ų63.744%0.43936%0.36SS..EExtended strand (participates in β ladder)trans-93.8134.9179.6-58.4-81.2000110.1P275 F279 Q288 L289P275-Y277 HydrophobicContact CB-CE1 4.45Å; P275-Y277 HydrophobicContact CB-CE2 3.98Å; P275-Y277 HydrophobicContact CG-CE2 3.76Å; P275-Y277 WeakPolarHBondContact CG-OH 3.3Å; Y277-F279 HydrophobicContact CG-CZ 4.49Å; Y277-Q288 VanDerWaalsContact O-CA 3.23Å; Y277-Q288 WeakPolarHBondContact O-CA 3.01Å; Y277-L289 PolarHBondContact N-O 3.08Å; Y277-L289 PolarHBondContact O-N 2.64Å
278T74.5Confident67.4Low67 Ų6761 Ų6141%0.41135%0.345SS..EExtended strand (participates in β ladder)trans-96.8122.7173.8-58.90000109.6F238 F286 Q288F238-T278 HydrophobicContact CD2-CG2 4.4Å; F238-T278 HydrophobicContact CE2-CG2 4.08Å; T278-F286 HydrophobicContact CG2-CD1 3.49Å; T278-F286 VanDerWaalsContact CG2-CD1 3.49Å; T278-F286 HydrophobicContact CG2-CE1 3.8Å; T278-Q288 HydrophobicContact CG2-CG 4.12Å; T278-Q288 PolarHBondContact OG1-NE2 3.13Å; T278-Q288 VanDerWaalsContact OG1-NE2 3.07Å
279F64.8Low68.7Low60 Ų6060.9 Ų60.926%0.26334%0.341SS..EExtended strand (participates in β ladder)trans-112.8142171.8-56.2-88.8000108.7Y277 F286 V287 L289 L304Y277-F279 HydrophobicContact CG-CZ 4.49Å; F279-F286 CarbonylContact O-C 3.51Å; F279-F286 VanDerWaalsContact O-CA 3.3Å; F279-F286 WeakPolarHBondContact O-CA 3.23Å; F279-V287 HydrophobicContact CB-CG1 3.75Å; F279-V287 HydrophobicContact CD2-CG1 4.16Å; F279-V287 HydrophobicContact CG-CG1 4.34Å; F279-V287 PolarHBondContact N-O 3.06Å; F279-V287 PolarHBondContact O-N 3.26Å; F279-L289 HydrophobicContact CD2-CB 4.46Å; F279-L289 HydrophobicContact CD2-CD1 4.18Å; F279-L289 HydrophobicContact CD2-CG 4.38Å; F279-L289 HydrophobicContact CE2-CB 4.04Å; F279-L289 HydrophobicContact CE2-CD1 4.15Å; F279-L289 HydrophobicContact CE2-CG 4.38Å; F279-L304 HydrophobicContact CD1-CD2 4.25Å; F279-L304 HydrophobicContact CE1-CD2 3.6Å; F279-L304 HydrophobicContact CZ-CD2 4.25Å
280Y67.2Low69.4Low113 Ų11359.3 Ų59.344%0.44333%0.331SS..EExtended strand (participates in β ladder)trans-127.3135.5178.8173.8-100000109.6P234 D282 F286P234-Y280 HydrophobicContact CG-CE2 4.47Å; Y280-D282 WeakPolarHBondContact CE1-OD1 3.27Å; Y280-D282 PolarHBondContact OH-OD1 3.23Å; Y280-F286 AromaticContact CD2-CD1 3.96Å; Y280-F286 HydrophobicContact CD2-CD1 3.96Å; Y280-F286 HydrophobicContact CD2-CD2 4.03Å; Y280-F286 AromaticContact CD2-CE1 3.71Å; Y280-F286 HydrophobicContact CD2-CE1 3.71Å; Y280-F286 AromaticContact CD2-CE2 3.77Å; Y280-F286 HydrophobicContact CD2-CE2 3.77Å; Y280-F286 HydrophobicContact CD2-CG 4.13Å; Y280-F286 AromaticContact CD2-CZ 3.6Å; Y280-F286 HydrophobicContact CD2-CZ 3.6Å; Y280-F286 HydrophobicContact CE2-CE2 4.17Å; Y280-F286 HydrophobicContact CE2-CZ 4.28Å; Y280-F286 HydrophobicContact CG-CD1 4.41Å; Y280-F286 HydrophobicContact CG-CE1 4.06Å; Y280-F286 HydrophobicContact CG-CZ 4.26Å
281N67Low69.3Low56 Ų5660.1 Ų60.130%0.29933%0.331SS..EExtended strand (participates in β ladder)trans-128.3135.8172.9177.8-84.9000108.6I283 L284 G285N281-I283 PolarHBondContact O-N 3.22Å; N281-I283 VanDerWaalsContact O-N 3.12Å; N281-I283 WeakPolarHBondContact OD1-CA 3.28Å; N281-I283 WeakPolarHBondContact OD1-CB 3.43Å; N281-I283 PolarHBondContact OD1-N 2.94Å; N281-L284 HydrophobicContact CB-CB 4.11Å; N281-L284 PolarHBondContact OD1-N 3.43Å; N281-G285 PolarHBondContact N-O 3.38Å; N281-G285 VanDerWaalsContact O-CA 3.24Å; N281-G285 WeakPolarHBondContact O-CA 3.48Å; N281-G285 PolarHBondContact O-N 3.16Å
282D64Low68.8Low127 Ų12764.1 Ų64.168%0.67934%0.336SS*.THydrogen-bonded Turntrans-61.8-24.1-176.7-68.9-43.4000114.1Y280Y280-D282 WeakPolarHBondContact CE1-OD1 3.27Å; Y280-D282 PolarHBondContact OH-OD1 3.23Å
283I63.2Low68.3Low144 Ų14463.5 Ų63.574%0.73833%0.33SS*.THydrogen-bonded Turntrans-97.1-49.1-179.2-56.4173.8000110.6N281N281-I283 PolarHBondContact O-N 3.22Å; N281-I283 VanDerWaalsContact O-N 3.12Å; N281-I283 WeakPolarHBondContact OD1-CA 3.28Å; N281-I283 WeakPolarHBondContact OD1-CB 3.43Å; N281-I283 PolarHBondContact OD1-N 2.94Å
284L65.7Low67.2Low83 Ų8363.4 Ų63.444%0.43533%0.325SS..THydrogen-bonded Turntrans-91.5-12.6-171.4-60.5176.8000113.5T236 N281T236-L284 WeakPolarHBondContact CG2-O 3.32Å; N281-L284 HydrophobicContact CB-CB 4.11Å; N281-L284 PolarHBondContact OD1-N 3.43Å
285G71.4Confident65.8Low3 Ų371 Ų713%0.03136%0.355CS..EExtended strand (participates in β ladder)trans77.2-150-178.300000114.4T236 N281T236-G285 WeakPolarHBondContact OG1-CA 3.38Å; N281-G285 PolarHBondContact N-O 3.38Å; N281-G285 VanDerWaalsContact O-CA 3.24Å; N281-G285 WeakPolarHBondContact O-CA 3.48Å; N281-G285 PolarHBondContact O-N 3.16Å
286F78.5Confident64.4Low13 Ų1373.1 Ų73.16%0.05736%0.364CS..EExtended strand (participates in β ladder)trans-82.2138.5-177.5-72.5-75.9000112.7N183 T236 F238 W248 Y254 T278 F279 Y280N183-F286 PolarHBondContact ND2-O 3.31Å; T236-F286 PolarHBondContact OG1-N 2.81Å; F238-F286 HydrophobicContact CB-CD2 3.8Å; F238-F286 HydrophobicContact CB-CE2 4.08Å; F238-F286 HydrophobicContact CB-CG 4.26Å; F238-F286 AromaticContact CD2-CD1 3.93Å; F238-F286 HydrophobicContact CD2-CD1 3.93Å; F238-F286 HydrophobicContact CD2-CD2 4.19Å; F238-F286 AromaticContact CD2-CE1 3.94Å; F238-F286 HydrophobicContact CD2-CE1 3.94Å; F238-F286 HydrophobicContact CD2-CE2 4.22Å; F238-F286 HydrophobicContact CD2-CG 4.04Å; F238-F286 HydrophobicContact CD2-CZ 4.09Å; F238-F286 HydrophobicContact CE2-CD1 4.46Å; F238-F286 HydrophobicContact CE2-CE1 4.17Å; F238-F286 HydrophobicContact CE2-CZ 4.44Å; F238-F286 HydrophobicContact CG-CD2 4.23Å; F238-F286 HydrophobicContact CG-CE2 4.16Å; F238-F286 HydrophobicContact CG-CZ 4.38Å; W248-F286 AromaticContact CH2-CE2 3.56Å; W248-F286 HydrophobicContact CH2-CE2 3.56Å; W248-F286 AromaticContact CH2-CZ 3.31Å; W248-F286 HydrophobicContact CH2-CZ 3.31Å; W248-F286 HydrophobicContact CZ2-CZ 4.26Å; W248-F286 AromaticContact CZ3-CE2 3.65Å; W248-F286 HydrophobicContact CZ3-CE2 3.65Å; W248-F286 AromaticContact CZ3-CZ 3.48Å; W248-F286 HydrophobicContact CZ3-CZ 3.48Å; W248-F286 VanDerWaalsContact CZ3-CZ 3.48Å; Y254-F286 HydrophobicContact CE1-CD2 4.37Å; Y254-F286 HydrophobicContact CE1-CE2 4.46Å; Y254-F286 HydrophobicContact CE2-CE2 4.36Å; Y254-F286 AromaticContact CZ-CE2 3.85Å; Y254-F286 WeakPolarHBondContact OH-CD2 3.46Å; Y254-F286 WeakPolarHBondContact OH-CE2 3.18Å; T278-F286 HydrophobicContact CG2-CD1 3.49Å; T278-F286 VanDerWaalsContact CG2-CD1 3.49Å; T278-F286 HydrophobicContact CG2-CE1 3.8Å; F279-F286 CarbonylContact O-C 3.51Å; F279-F286 VanDerWaalsContact O-CA 3.3Å; F279-F286 WeakPolarHBondContact O-CA 3.23Å; Y280-F286 AromaticContact CD2-CD1 3.96Å; Y280-F286 HydrophobicContact CD2-CD1 3.96Å; Y280-F286 HydrophobicContact CD2-CD2 4.03Å; Y280-F286 AromaticContact CD2-CE1 3.71Å; Y280-F286 HydrophobicContact CD2-CE1 3.71Å; Y280-F286 AromaticContact CD2-CE2 3.77Å; Y280-F286 HydrophobicContact CD2-CE2 3.77Å; Y280-F286 HydrophobicContact CD2-CG 4.13Å; Y280-F286 AromaticContact CD2-CZ 3.6Å; Y280-F286 HydrophobicContact CD2-CZ 3.6Å; Y280-F286 HydrophobicContact CE2-CE2 4.17Å; Y280-F286 HydrophobicContact CE2-CZ 4.28Å; Y280-F286 HydrophobicContact CG-CD1 4.41Å; Y280-F286 HydrophobicContact CG-CE1 4.06Å; Y280-F286 HydrophobicContact CG-CZ 4.26Å
287V77.4Confident62.4Low31 Ų3174.4 Ų74.419%0.18836%0.363CS..EExtended strand (participates in β ladder)trans-131.1137.1160.974.60000109.6N183 F279 L289N183-V287 HydrophobicContact CB-CG2 4.44Å; N183-V287 VanDerWaalsContact CG-CG2 3.49Å; N183-V287 WeakPolarHBondContact ND2-CG2 3.38Å; N183-V287 WeakPolarHBondContact OD1-CG2 3.31Å; F279-V287 HydrophobicContact CB-CG1 3.75Å; F279-V287 HydrophobicContact CD2-CG1 4.16Å; F279-V287 HydrophobicContact CG-CG1 4.34Å; F279-V287 PolarHBondContact N-O 3.06Å; F279-V287 PolarHBondContact O-N 3.26Å; V287-L289 HydrophobicContact CG1-CD1 4.15Å; V287-L289 HydrophobicContact CG1-CG 4.32Å; V287-L289 HydrophobicContact CG2-CD1 4.34Å; V287-L289 HydrophobicContact CG2-CD2 3.85Å; V287-L289 HydrophobicContact CG2-CG 3.96Å
288Q79.6Confident60.6Low17 Ų1774.5 Ų74.58%0.07938%0.376CS..EExtended strand (participates in β ladder)trans-120.3120.4-179.5-74.5177.5-79.400109.7L185 Y239 V276 Y277 T278L185-Q288 HydrophobicContact CD1-CB 4.09Å; Y239-Q288 VanDerWaalsContact CD2-OE1 3.23Å; Y239-Q288 PolarHBondContact O-NE2 3.11Å; Y239-Q288 PolarHBondContact O-OE1 3.31Å; V276-Q288 HydrophobicContact CG1-CB 3.86Å; Y277-Q288 VanDerWaalsContact O-CA 3.23Å; Y277-Q288 WeakPolarHBondContact O-CA 3.01Å; T278-Q288 HydrophobicContact CG2-CG 4.12Å; T278-Q288 PolarHBondContact OG1-NE2 3.13Å; T278-Q288 VanDerWaalsContact OG1-NE2 3.07Å
289L71.8Confident58.7Low13 Ų1376.2 Ų76.27%0.06839%0.386CS..EExtended strand (participates in β ladder)trans-134.6157.1-165.7-60.7177000111V276 Y277 F279 V287 V300V276-L289 CarbonylContact C-O 3.58Å; V276-L289 WeakPolarHBondContact CA-O 3.48Å; Y277-L289 PolarHBondContact N-O 3.08Å; Y277-L289 PolarHBondContact O-N 2.64Å; F279-L289 HydrophobicContact CD2-CB 4.46Å; F279-L289 HydrophobicContact CD2-CD1 4.18Å; F279-L289 HydrophobicContact CD2-CG 4.38Å; F279-L289 HydrophobicContact CE2-CB 4.04Å; F279-L289 HydrophobicContact CE2-CD1 4.15Å; F279-L289 HydrophobicContact CE2-CG 4.38Å; V287-L289 HydrophobicContact CG1-CD1 4.15Å; V287-L289 HydrophobicContact CG1-CG 4.32Å; V287-L289 HydrophobicContact CG2-CD1 4.34Å; V287-L289 HydrophobicContact CG2-CD2 3.85Å; V287-L289 HydrophobicContact CG2-CG 3.96Å; L289-V300 HydrophobicContact CD1-CG1 4.47Å; L289-V300 HydrophobicContact CD1-CG2 4.38Å
290T69.2Low57.4Low5 Ų575 Ų753%0.03138%0.383CS..  trans-114.5164.7171.563.20000109.8I207 V274 P275 V276 Q292 S293I207-T290 HydrophobicContact CB-CG2 3.95Å; I207-T290 HydrophobicContact CD1-CG2 4.41Å; I207-T290 WeakPolarHBondContact O-CG2 3.34Å; I207-T290 PolarHBondContact O-OG1 2.92Å; V274-T290 HydrophobicContact CG1-CG2 3.64Å; P275-T290 VanDerWaalsContact O-CG2 3.31Å; P275-T290 WeakPolarHBondContact O-CG2 3.38Å; V276-T290 HydrophobicContact CB-CG2 4.4Å; V276-T290 HydrophobicContact CG2-CG2 3.74Å; T290-Q292 PolarHBondContact O-N 3.34Å; T290-S293 PolarHBondContact N-OG 2.96Å; T290-S293 WeakPolarHBondContact O-CB 3.29Å; T290-S293 PolarHBondContact O-N 3.03Å; T290-S293 PolarHBondContact O-OG 3.33Å
291D59.5Low55.8Low84 Ų8478.1 Ų78.145%0.44939%0.394SS..THydrogen-bonded Turntrans-53.2-33.3170.558.4-13.7000112.6S293D291-S293 VanDerWaalsContact C-N 3.3Å; D291-S293 PolarHBondContact O-N 3.37Å
292Q49Very low54.1Low133 Ų13379 Ų7962%0.62142%0.416SS*.THydrogen-bonded Turntrans-78.9-2.6178.4-66.3-179.311.500115T290 D294T290-Q292 PolarHBondContact O-N 3.34Å; Q292-D294 PolarHBondContact O-N 2.98Å
293S51.9Low52.5Low24 Ų2479 Ų7917%0.16842%0.416CS..  trans-77.656.117864.30000112T290 D291 K295T290-S293 PolarHBondContact N-OG 2.96Å; T290-S293 WeakPolarHBondContact O-CB 3.29Å; T290-S293 PolarHBondContact O-N 3.03Å; T290-S293 PolarHBondContact O-OG 3.33Å; D291-S293 VanDerWaalsContact C-N 3.3Å; D291-S293 PolarHBondContact O-N 3.37Å; S293-K295 PolarHBondContact O-N 2.83Å
294D42.8Very low50.9Low107 Ų10774.1 Ų74.157%0.57239%0.391SS*.THydrogen-bonded Turntrans-101.932.9-154-132.7-3.3000114.5Q292 Y297Q292-D294 PolarHBondContact O-N 2.98Å; D294-Y297 WeakPolarHBondContact OD1-CD2 3.23Å
295K44.5Very low49.1Very low204 Ų20480 Ų8089%0.88741%0.413SS*.THydrogen-bonded Turntrans-115.8-16.1168.8-73.5-171179.7179.30115S293S293-K295 PolarHBondContact O-N 2.83Å
296D41.1Very low47Very low76 Ų7684.8 Ų84.841%0.40644%0.438SS..SBendtrans-105.26.2174.4-92.3-31.8000113.2T298 T299 V300D296-T298 PolarHBondContact O-N 3.29Å; D296-T299 PolarHBondContact O-N 3.49Å; D296-V300 PolarHBondContact O-N 3.01Å
297Y34.8Very low44.8Very low90 Ų9088.6 Ų88.635%0.35346%0.464SS..Hα-helixtrans-58.7-21.3-172.4-141.5-86.5000113.8D294 R301D294-Y297 WeakPolarHBondContact OD1-CD2 3.23Å; Y297-R301 HydrophobicContact CD1-CG 3.94Å; Y297-R301 HydrophobicContact CE1-CG 4.21Å; Y297-R301 VanDerWaalsContact O-CB 3.23Å; Y297-R301 WeakPolarHBondContact O-CB 3.24Å; Y297-R301 WeakPolarHBondContact O-CG 3.11Å; Y297-R301 PolarHBondContact O-N 2.95Å
298T35.2Very low42.8Very low115 Ų11593.4 Ų93.471%0.70648%0.484SS*.Hα-helixtrans-74-36.117642.70000113.5D296D296-T298 PolarHBondContact O-N 3.29Å
299T35.3Very low40.7Very low102 Ų10298.2 Ų98.263%0.62651%0.505SS*.Hα-helixtrans-76.3-32.7178.7-42.90000111D296D296-T299 PolarHBondContact O-N 3.49Å
300V36.5Very low38.8Very low35 Ų35101.3 Ų101.321%0.21253%0.526CS..Hα-helixtrans-81.1-30.5176.8-160.40000111.3L289 D296 G302 L303 L304L289-V300 HydrophobicContact CD1-CG1 4.47Å; L289-V300 HydrophobicContact CD1-CG2 4.38Å; D296-V300 PolarHBondContact O-N 3.01Å; V300-G302 PolarHBondContact O-N 2.99Å; V300-G302 VanDerWaalsContact O-N 3.15Å; V300-L303 CarbonylContact O-C 3.57Å; V300-L303 WeakPolarHBondContact O-CA 3.31Å; V300-L303 WeakPolarHBondContact O-CB 3.27Å; V300-L303 PolarHBondContact O-N 2.83Å; V300-L304 HydrophobicContact CB-CD1 3.86Å; V300-L304 HydrophobicContact CB-CG 4.5Å; V300-L304 HydrophobicContact CG1-CD1 3.42Å; V300-L304 VanDerWaalsContact CG1-CD1 3.42Å; V300-L304 HydrophobicContact CG1-CD2 4.28Å; V300-L304 HydrophobicContact CG1-CG 3.74Å; V300-L304 WeakPolarHBondContact O-CD1 3.4Å; V300-L304 WeakPolarHBondContact O-CG 3.36Å; V300-L304 PolarHBondContact O-N 3.28Å
301R32.8Very low36.9Very low179 Ų179104.7 Ų104.768%0.67554%0.544SS*.Hα-helixtrans-57.4-27.6173.9-98.5-174.4-165.5-174.67.4114.8Y297 L303Y297-R301 HydrophobicContact CD1-CG 3.94Å; Y297-R301 HydrophobicContact CE1-CG 4.21Å; Y297-R301 VanDerWaalsContact O-CB 3.23Å; Y297-R301 WeakPolarHBondContact O-CB 3.24Å; Y297-R301 WeakPolarHBondContact O-CG 3.11Å; Y297-R301 PolarHBondContact O-N 2.95Å; R301-L303 PolarHBondContact O-N 3.44Å
302G31.9Very low35.4Very low74 Ų74101.6 Ų101.676%0.76353%0.528SS*.THydrogen-bonded Turntrans-68.2-21172.800000113.7V300V300-G302 PolarHBondContact O-N 2.99Å; V300-G302 VanDerWaalsContact O-N 3.15Å
303L29.6Very low34.5Very low126 Ų12696 Ų9666%0.6650%0.502SS*.THydrogen-bonded Turntrans-104.7-13179.4-63.8168.5000112.7V300 R301 K305V300-L303 CarbonylContact O-C 3.57Å; V300-L303 WeakPolarHBondContact O-CA 3.31Å; V300-L303 WeakPolarHBondContact O-CB 3.27Å; V300-L303 PolarHBondContact O-N 2.83Å; R301-L303 PolarHBondContact O-N 3.44Å; L303-K305 PolarHBondContact O-N 3.49Å
304L31.1Very low33.3Very low43 Ų4395.5 Ų95.523%0.22550%0.501CS..  trans-100.960.5-172.3-68.2166.1000113.7F279 V300F279-L304 HydrophobicContact CD1-CD2 4.25Å; F279-L304 HydrophobicContact CE1-CD2 3.6Å; F279-L304 HydrophobicContact CZ-CD2 4.25Å; V300-L304 HydrophobicContact CB-CD1 3.86Å; V300-L304 HydrophobicContact CB-CG 4.5Å; V300-L304 HydrophobicContact CG1-CD1 3.42Å; V300-L304 VanDerWaalsContact CG1-CD1 3.42Å; V300-L304 HydrophobicContact CG1-CD2 4.28Å; V300-L304 HydrophobicContact CG1-CG 3.74Å; V300-L304 WeakPolarHBondContact O-CD1 3.4Å; V300-L304 WeakPolarHBondContact O-CG 3.36Å; V300-L304 PolarHBondContact O-N 3.28Å
305K26.8Very low32.9Very low207 Ų20790.4 Ų90.490%0.947%0.474SS*.SBendtrans-79.1114.1148.4-72-175.9177.4-176.80106.3L303L303-K305 PolarHBondContact O-N 3.49Å
306N28.6Very low32.5Very low102 Ų10280.9 Ų80.955%0.54543%0.433SS..  trans77.4116.7-175.7-78.6-19.6000117.6
307P32.2Very low32.3Very low94 Ų9477.8 Ų77.861%0.6142%0.417SS*.  trans-128127.5130.326.2-10.1000112.3
308E35Very low33Very low131 Ų13174.5 Ų74.561%0.61241%0.405SS*.  trans-71.6144.6-178.6-71.1-178.6132.200114.3
309K35Very low33.3Very low119 Ų11969.3 Ų69.352%0.51737%0.373SS..  trans62.3110.4150.6-57.8170.4-173.3176.80123.2W377K309-W377 HydrophobicContact CB-CZ2 3.76Å; K309-W377 HydrophobicContact CG-CD2 4.48Å; K309-W377 HydrophobicContact CG-CH2 4.45Å; K309-W377 HydrophobicContact CG-CZ2 3.52Å
310P31.6Very low33.5Very low77 Ų7767.4 Ų67.450%0.536%0.358SS..  trans-68.3141.8161.7-11.928.8000110.7V312P310-V312 VanDerWaalsContact O-CG2 3.28Å; P310-V312 WeakPolarHBondContact O-CG2 3.3Å; P310-V312 PolarHBondContact O-N 3.22Å
311N29.8Very low33.4Very low77 Ų7770.1 Ų70.141%0.41237%0.367SS..  trans-56.5104.7171.6-64.8-44.2000110.1N267N267-N311 WeakPolarHBondContact CB-ND2 3.36Å
312V29.2Very low33.3Very low18 Ų1863.7 Ų63.711%0.10935%0.346CS..  trans-88.6115.5-178-170.80000109.9P310 L315 W377 H444P310-V312 VanDerWaalsContact O-CG2 3.28Å; P310-V312 WeakPolarHBondContact O-CG2 3.3Å; P310-V312 PolarHBondContact O-N 3.22Å; V312-L315 HydrophobicContact CB-CD1 3.68Å; V312-L315 HydrophobicContact CB-CG 4.28Å; V312-L315 HydrophobicContact CG1-CB 4.38Å; V312-L315 HydrophobicContact CG1-CD1 3.32Å; V312-L315 HydrophobicContact CG1-CG 3.46Å; V312-L315 VanDerWaalsContact CG1-CG 3.46Å; V312-L315 HydrophobicContact CG2-CD1 4Å; V312-W377 HydrophobicContact CG2-CH2 3.87Å; V312-H444 HydrophobicContact CG1-CB 4.03Å; V312-H444 VanDerWaalsContact CG1-CD2 3.44Å; V312-H444 WeakPolarHBondContact CG1-CD2 3.36Å; V312-H444 VanDerWaalsContact CG1-CG 3.4Å
313I28.6Very low33.1Very low15 Ų1566.4 Ų66.48%0.07734%0.339CS..SBendtrans-90.2115177.1-59.4170000108.1T445 I446I313-T445 WeakPolarHBondContact CB-O 3.26Å; I313-T445 WeakPolarHBondContact CG2-O 3.44Å; I313-T445 CarbonylContact O-C 3.56Å; I313-T445 PolarHBondContact O-N 2.78Å; I313-I446 HydrophobicContact CD1-CG2 4.3Å
314G26.5Very low33Very low15 Ų1569.6 Ų69.616%0.15535%0.347CS..SBendtrans98.218.7167.900000117F408G314-F408 VanDerWaalsContact O-CB 3.29Å; G314-F408 WeakPolarHBondContact O-CB 3.42Å
315L34.5Very low32.8Very low0 Ų075 Ų750%038%0.376CS..  trans-73.8149.9166.5-78.5168000110.7V312 L320 L406 L467 C468V312-L315 HydrophobicContact CB-CD1 3.68Å; V312-L315 HydrophobicContact CB-CG 4.28Å; V312-L315 HydrophobicContact CG1-CB 4.38Å; V312-L315 HydrophobicContact CG1-CD1 3.32Å; V312-L315 HydrophobicContact CG1-CG 3.46Å; V312-L315 VanDerWaalsContact CG1-CG 3.46Å; V312-L315 HydrophobicContact CG2-CD1 4Å; L315-L320 HydrophobicContact CD1-CD1 4.16Å; L315-L320 HydrophobicContact CD1-CG 4.46Å; L315-L406 HydrophobicContact CD1-CD2 3.97Å; L315-L406 HydrophobicContact CD2-CB 4.12Å; L315-L406 HydrophobicContact CD2-CD2 4.27Å; L315-L406 WeakPolarHBondContact CD2-O 3.35Å; L315-L467 HydrophobicContact CB-CD2 3.26Å; L315-L467 HydrophobicContact CD1-CD2 4.4Å; L315-L467 HydrophobicContact CG-CD2 4.47Å; L315-L467 CarbonylContact O-C 3.56Å; L315-L467 VanDerWaalsContact O-CA 3.28Å; L315-L467 WeakPolarHBondContact O-CA 3.39Å; L315-L467 WeakPolarHBondContact O-CD2 3.36Å; L315-C468 PolarHBondContact O-N 3.4Å
316S36.7Very low32.9Very low3 Ų369 Ų692%0.02135%0.354CS..BIsolated β-bridgetrans-79.7156169.870.10000111.5F318 S319 G410 C468S316-F318 PolarHBondContact O-N 3.11Å; S316-S319 PolarHBondContact O-N 3.17Å; S316-S319 PolarHBondContact O-OG 3.44Å; S316-S319 PolarHBondContact OG-OG 3.25Å; S316-G410 VanDerWaalsContact CB-CA 3.41Å; S316-G410 WeakPolarHBondContact OG-CA 3.3Å; S316-C468 CarbonylContact C-O 3.57Å; S316-C468 VanDerWaalsContact CA-O 3.31Å; S316-C468 WeakPolarHBondContact CA-O 3.29Å
317C37.9Very low33.1Very low12 Ų1265.5 Ų65.58%0.08134%0.335CS..G310 helixtrans-47.2-25.8177.9-116.30000114.3S319 R464 L467 C468 C469C317-S319 VanDerWaalsContact C-N 3.34Å; C317-R464 PolarHBondContact SG-NE 2.75Å; C317-R464 VanDerWaalsContact SG-NE 3.43Å; C317-R464 PolarHBondContact SG-NH2 2.86Å; C317-L467 HydrophobicContact CB-CB 4.47Å; C317-C468 PolarHBondContact N-O 3.24Å; C317-C469 HydrophobicContact CB-CB 3.72Å; C317-C469 WeakPolarHBondContact CB-SG 3.32Å; C317-C469 WeakPolarHBondContact SG-CB 3.09Å; C317-C469 CovalentContact SG-SG 2Å; C317-C469 PolarHBondContact SG-SG 3.16Å
318F48.3Very low32.9Very low21 Ų2170 Ų709%0.09235%0.348CS..G310 helixtrans-83.4-11.5-170.8-50.5-73.1000113.4S316 G411 F460 I470S316-F318 PolarHBondContact O-N 3.11Å; F318-G411 VanDerWaalsContact CB-O 3.29Å; F318-G411 WeakPolarHBondContact CB-O 3.46Å; F318-G411 WeakPolarHBondContact CD1-O 3.4Å; F318-G411 WeakPolarHBondContact CD2-O 3.38Å; F318-G411 WeakPolarHBondContact CG-O 3.25Å; F318-F460 HydrophobicContact CE2-CD1 4.12Å; F318-F460 AromaticContact CE2-CE1 3.65Å; F318-F460 HydrophobicContact CE2-CE1 3.65Å; F318-F460 HydrophobicContact CZ-CE1 4.34Å; F318-I470 HydrophobicContact CZ-CD1 4.27Å; F318-I470 HydrophobicContact CZ-CG1 4.42Å
319S41Very low33.4Very low5 Ų566 Ų664%0.03533%0.332CS..G310 helixtrans-86.9-6.2-171.3-47.10000113.9S316 C317 F405S316-S319 PolarHBondContact O-N 3.17Å; S316-S319 PolarHBondContact O-OG 3.44Å; S316-S319 PolarHBondContact OG-OG 3.25Å; C317-S319 VanDerWaalsContact C-N 3.34Å; S319-F405 WeakPolarHBondContact O-CE2 3.33Å; S319-F405 WeakPolarHBondContact O-CZ 3.42Å
320L40Very low34.7Very low62 Ų6260.4 Ų60.433%0.32531%0.309SS..SBendtrans-138.2-0-172.1-70.8174.6000116.7L315 F405 L467L315-L320 HydrophobicContact CD1-CD1 4.16Å; L315-L320 HydrophobicContact CD1-CG 4.46Å; L320-F405 HydrophobicContact CD2-CE1 4.28Å; L320-F405 HydrophobicContact CD2-CZ 4.09Å; L320-L467 HydrophobicContact CB-CD1 4.23Å; L320-L467 HydrophobicContact CD1-CD1 4.41Å; L320-L467 HydrophobicContact CD1-CD2 4.16Å
321K34.5Very low36.6Very low92 Ų9261.4 Ų61.440%0.430%0.303SS..  trans-132.6114.8179.4-74.1-175.9171.9179.90112.5D326 D465K321-D326 IonicContact NZ-OD2 2.87Å; K321-D465 IonicContact NZ-OD2 3.27Å; K321-D465 PolarHBondContact NZ-OD2 2.72Å
322M30.9Very low39.1Very low44 Ų4458.4 Ų58.422%0.21729%0.288CS..  trans-115.341.5175-78-165.678.700112.8P369 L373 C415M322-P369 HydrophobicContact CB-CB 4.1Å; M322-P369 HydrophobicContact CE-CB 4.45Å; M322-P369 HydrophobicContact SD-CB 4.35Å; M322-L373 HydrophobicContact CB-CD1 4.17Å; M322-L373 HydrophobicContact CG-CD1 3.93Å; M322-L373 HydrophobicContact SD-CD1 4.15Å; M322-L373 HydrophobicContact SD-CD2 4.32Å; M322-L373 HydrophobicContact SD-CG 4.38Å; M322-C415 HydrophobicContact CE-CB 3.78Å; M322-C415 WeakPolarHBondContact CE-SG 3.39Å
323E27Very low41.5Very low132 Ų13263.1 Ų63.162%0.61731%0.312SS*.  trans-99.2125.3170.5-77.6-171.4164.800111.3N325 D326E323-N325 PolarHBondContact O-N 3.43Å; E323-D326 PolarHBondContact O-N 3.04Å
324K27.5Very low44.4Very low193 Ų19366.8 Ų66.884%0.83933%0.332SS*.THydrogen-bonded Turntrans-55.8-20.7-172.3-160176.3-176.6178.40114.3
325N26.9Very low47.5Very low156 Ų15666.4 Ų66.483%0.83433%0.327SS*.THydrogen-bonded Turntrans-96.1-6.4-176.7-71.1-10.1000114.5E323E323-N325 PolarHBondContact O-N 3.43Å
326D28.5Very low50.1Low81 Ų8167.1 Ų67.143%0.43333%0.333SS..SBendtrans-114.34.2179-135.47.9000112.3K321 E323K321-D326 IonicContact NZ-OD2 2.87Å; E323-D326 PolarHBondContact O-N 3.04Å
327L33Very low52.6Low28 Ų2870.8 Ų70.815%0.14736%0.358CS..  trans-98.47.6-170.4-100.9158.9000115.1T329 G330 W331 I413L327-T329 PolarHBondContact O-N 3.1Å; L327-G330 PolarHBondContact O-N 3.1Å; L327-G330 VanDerWaalsContact O-N 3.11Å; L327-W331 HydrophobicContact CD2-CB 4.34Å; L327-I413 HydrophobicContact CD2-CG2 4.37Å
328Q28.8Very low55.2Low190 Ų19073.9 Ų73.989%0.88837%0.37SS*.THydrogen-bonded Turntrans-61.1-3.9-173.6-99.5-1761.400115.4
329T45Very low57.3Low45 Ų4572.9 Ų72.928%0.27637%0.366SS..THydrogen-bonded Turntrans-123.210.1177.6580000115L327 V475L327-T329 PolarHBondContact O-N 3.1Å; T329-V475 HydrophobicContact CG2-CG2 4.42Å
330G63.4Low59.6Low3 Ų374.5 Ų74.53%0.03138%0.377CS..THydrogen-bonded Turntrans-144-8.9-169.500000120.2L327 Q412 I413L327-G330 PolarHBondContact O-N 3.1Å; L327-G330 VanDerWaalsContact O-N 3.11Å; G330-Q412 CarbonylContact O-C 3.58Å; G330-Q412 WeakPolarHBondContact O-CA 3.49Å; G330-I413 PolarHBondContact O-N 3.46Å
331W69.8Low62.1Low97 Ų9774.1 Ų74.137%0.36738%0.383SS..BIsolated β-bridgetrans-81.3146.4178.7-177.2-95.5000112L327 D333 A336 I413 C415L327-W331 HydrophobicContact CD2-CB 4.34Å; W331-D333 VanDerWaalsContact CD1-OD1 3.3Å; W331-D333 PolarHBondContact NE1-OD1 3.41Å; W331-A336 HydrophobicContact CH2-CB 4.25Å; W331-A336 HydrophobicContact CZ2-CB 3.54Å; W331-I413 CarbonylContact C-O 3.4Å; W331-I413 WeakPolarHBondContact CA-O 3.27Å; W331-C415 HydrophobicContact CH2-CB 4.42Å
332S83Confident64.8Low14 Ų1470.5 Ų70.510%0.09837%0.368CS..  trans-130.9118.7171172.80000111.7D334 L335 A336 I413S332-D334 VanDerWaalsContact C-N 3.27Å; S332-D334 PolarHBondContact O-N 3.18Å; S332-D334 PolarHBondContact OG-N 3.41Å; S332-L335 PolarHBondContact O-N 3.45Å; S332-L335 PolarHBondContact OG-N 3.1Å; S332-A336 PolarHBondContact O-N 3.35Å; S332-I413 PolarHBondContact N-O 3.08Å
333D80.9Confident67.7Low117 Ų11768.4 Ų68.463%0.62636%0.357SS*.Hα-helixtrans-66.4-28.9176.3-66-34.5000112.4W331 A336 S337W331-D333 VanDerWaalsContact CD1-OD1 3.3Å; W331-D333 PolarHBondContact NE1-OD1 3.41Å; D333-A336 PolarHBondContact O-N 3.26Å; D333-S337 WeakPolarHBondContact O-CB 3.1Å; D333-S337 PolarHBondContact O-N 2.83Å; D333-S337 PolarHBondContact O-OG 3.12Å
334D88.8Confident70.7Confident93 Ų9368.1 Ų68.150%0.49736%0.356SS..Hα-helixtrans-65.3-47.1172.6178.472.4000110.8S332 A336 S337 K338S332-D334 VanDerWaalsContact C-N 3.27Å; S332-D334 PolarHBondContact O-N 3.18Å; S332-D334 PolarHBondContact OG-N 3.41Å; D334-A336 VanDerWaalsContact C-N 3.31Å; D334-A336 PolarHBondContact O-N 2.78Å; D334-S337 PolarHBondContact O-N 2.88Å; D334-K338 WeakPolarHBondContact O-CG 3.42Å; D334-K338 PolarHBondContact O-N 2.94Å; D334-K338 IonicContact OD1-NZ 2.93Å; D334-K338 WeakPolarHBondContact OD2-CE 3.29Å; D334-K338 IonicContact OD2-NZ 3.31Å; D334-K338 PolarHBondContact OD2-NZ 3.31Å
335L90.7Very high73.7Confident7 Ų763.8 Ų63.84%0.03734%0.341CS..Hα-helixtrans-64.5-37.6175.8-67.6-179.1000111.4S332 K338 A339 L356 Q412 A432S332-L335 PolarHBondContact O-N 3.45Å; S332-L335 PolarHBondContact OG-N 3.1Å; L335-K338 PolarHBondContact O-N 3.17Å; L335-A339 WeakPolarHBondContact O-CB 3.39Å; L335-A339 PolarHBondContact O-N 2.63Å; L335-L356 HydrophobicContact CD2-CD1 3.94Å; L335-L356 HydrophobicContact CD2-CD2 3.97Å; L335-Q412 HydrophobicContact CD1-CB 3.91Å; L335-Q412 WeakPolarHBondContact CD1-O 3.4Å; L335-A432 HydrophobicContact CB-CB 4.11Å; L335-A432 HydrophobicContact CD2-CB 4.27Å; L335-A432 WeakPolarHBondContact O-CB 3.19Å
336A88.9Confident76.7Confident15 Ų1558.6 Ų58.612%0.12432%0.316CS..Hα-helixtrans-66.5-39.8177.700000111.5W331 S332 D333 D334 A339 S340W331-A336 HydrophobicContact CH2-CB 4.25Å; W331-A336 HydrophobicContact CZ2-CB 3.54Å; S332-A336 PolarHBondContact O-N 3.35Å; D333-A336 PolarHBondContact O-N 3.26Å; D334-A336 VanDerWaalsContact C-N 3.31Å; D334-A336 PolarHBondContact O-N 2.78Å; A336-A339 PolarHBondContact O-N 3.44Å; A336-S340 PolarHBondContact O-N 2.91Å
337S89.4Confident79.5Confident79 Ų7960.6 Ų60.655%0.55232%0.321SS*.Hα-helixtrans-62.9-42.9174.8-59.30000111.5D333 D334 S340 A341D333-S337 WeakPolarHBondContact O-CB 3.1Å; D333-S337 PolarHBondContact O-N 2.83Å; D333-S337 PolarHBondContact O-OG 3.12Å; D334-S337 PolarHBondContact O-N 2.88Å; S337-S340 WeakPolarHBondContact O-CB 2.94Å; S337-S340 PolarHBondContact O-N 3.41Å; S337-A341 PolarHBondContact O-N 3.33Å; S337-A341 VanDerWaalsContact O-N 3.08Å
338K92.6Very high81.9Confident78 Ų7862.8 Ų62.834%0.33934%0.336SS..Hα-helixtrans-65.5-40.1174.9-70.5177.5-178.7156.40112.6D334 L335 S340 A341 I342 L356D334-K338 WeakPolarHBondContact O-CG 3.42Å; D334-K338 PolarHBondContact O-N 2.94Å; D334-K338 IonicContact OD1-NZ 2.93Å; D334-K338 WeakPolarHBondContact OD2-CE 3.29Å; D334-K338 IonicContact OD2-NZ 3.31Å; D334-K338 PolarHBondContact OD2-NZ 3.31Å; L335-K338 PolarHBondContact O-N 3.17Å; K338-S340 VanDerWaalsContact C-N 3.31Å; K338-S340 PolarHBondContact O-N 2.84Å; K338-A341 PolarHBondContact O-N 2.86Å; K338-I342 PolarHBondContact O-N 3.07Å; K338-L356 HydrophobicContact CD-CD1 3.32Å
339A92.4Very high84.5Confident0 Ų060.7 Ų60.70%033%0.326CS..Hα-helixtrans-62.3-38.6173.200000111.7L335 A336 I342 A343 A416 V430 A432L335-A339 WeakPolarHBondContact O-CB 3.39Å; L335-A339 PolarHBondContact O-N 2.63Å; A336-A339 PolarHBondContact O-N 3.44Å; A339-I342 PolarHBondContact O-N 2.88Å; A339-A343 WeakPolarHBondContact O-CB 2.89Å; A339-A343 PolarHBondContact O-N 2.75Å; A339-A416 HydrophobicContact CB-CB 4.03Å; A339-V430 HydrophobicContact CB-CB 4.31Å; A339-V430 HydrophobicContact CB-CG1 4.07Å; A339-A432 HydrophobicContact CB-CB 4.1Å
340S90.8Very high86.2Confident38 Ų3861.2 Ų61.227%0.26633%0.329SS..Hα-helixtrans-61.9-48.8176.8-159.30000111.4A336 S337 K338 I342 A343 E344 A416A336-S340 PolarHBondContact O-N 2.91Å; S337-S340 WeakPolarHBondContact O-CB 2.94Å; S337-S340 PolarHBondContact O-N 3.41Å; K338-S340 VanDerWaalsContact C-N 3.31Å; K338-S340 PolarHBondContact O-N 2.84Å; S340-I342 PolarHBondContact O-N 2.85Å; S340-A343 PolarHBondContact O-N 2.93Å; S340-A343 VanDerWaalsContact O-N 3.09Å; S340-E344 WeakPolarHBondContact O-CB 3.32Å; S340-E344 VanDerWaalsContact O-CG 3.31Å; S340-E344 WeakPolarHBondContact O-CG 3.41Å; S340-E344 PolarHBondContact O-N 3.34Å; S340-E344 PolarHBondContact OG-OE1 3.38Å; S340-A416 VanDerWaalsContact N-CB 3.28Å
341A91.6Very high87Confident55 Ų5562.9 Ų62.946%0.45534%0.34SS..Hα-helixtrans-57.2-34.3178.400000112.5S337 K338 I345S337-A341 PolarHBondContact O-N 3.33Å; S337-A341 VanDerWaalsContact O-N 3.08Å; K338-A341 PolarHBondContact O-N 2.86Å; A341-I345 WeakPolarHBondContact O-CG1 3.48Å
342I90.9Very high87Confident15 Ų1564 Ų648%0.07736%0.357CS..Hα-helixtrans-78.2-42.4175.9-66.9166.1000111.6K338 A339 S340 E344 I345 P351 Y358 I360 V430K338-I342 PolarHBondContact O-N 3.07Å; A339-I342 PolarHBondContact O-N 2.88Å; S340-I342 PolarHBondContact O-N 2.85Å; I342-E344 PolarHBondContact O-N 2.91Å; I342-I345 WeakPolarHBondContact O-CB 3.46Å; I342-I345 PolarHBondContact O-N 3.19Å; I342-I345 VanDerWaalsContact O-N 3.14Å; I342-P351 HydrophobicContact CD1-CG 3.67Å; I342-P351 HydrophobicContact CG1-CG 4.01Å; I342-Y358 HydrophobicContact CD1-CD1 3.5Å; I342-Y358 VanDerWaalsContact CD1-CD1 3.5Å; I342-Y358 HydrophobicContact CD1-CD2 4.11Å; I342-Y358 HydrophobicContact CD1-CE1 3.08Å; I342-Y358 HydrophobicContact CD1-CE2 3.73Å; I342-Y358 HydrophobicContact CD1-CG 3.99Å; I342-I360 HydrophobicContact CG2-CD1 4.36Å; I342-V430 HydrophobicContact CB-CG1 4.24Å; I342-V430 HydrophobicContact CG2-CG1 4.07Å; I342-V430 HydrophobicContact CG2-CG2 4.18Å
343A91.2Very high86.5Confident0 Ų069.8 Ų69.80%039%0.392CS..Hα-helixtrans-59.6-37.9178.600000111.6A339 S340 I345 C346 S418 V430A339-A343 WeakPolarHBondContact O-CB 2.89Å; A339-A343 PolarHBondContact O-N 2.75Å; S340-A343 PolarHBondContact O-N 2.93Å; S340-A343 VanDerWaalsContact O-N 3.09Å; A343-I345 VanDerWaalsContact C-N 3.29Å; A343-I345 PolarHBondContact O-N 3.25Å; A343-C346 PolarHBondContact O-N 3.49Å; A343-C346 VanDerWaalsContact O-N 3.13Å; A343-S418 VanDerWaalsContact C-CB 3.47Å; A343-S418 WeakPolarHBondContact O-CB 3.43Å; A343-V430 HydrophobicContact CB-CB 4.26Å; A343-V430 HydrophobicContact CB-CG2 3.76Å
344E90.4Very high86.3Confident126 Ų12666.7 Ų66.759%0.58938%0.376SS*.THydrogen-bonded Turntrans-68-22.2178.3-72.9165.1-148.600113.9S340 I342 C346S340-E344 WeakPolarHBondContact O-CB 3.32Å; S340-E344 VanDerWaalsContact O-CG 3.31Å; S340-E344 WeakPolarHBondContact O-CG 3.41Å; S340-E344 PolarHBondContact O-N 3.34Å; S340-E344 PolarHBondContact OG-OE1 3.38Å; I342-E344 PolarHBondContact O-N 2.91Å; E344-C346 PolarHBondContact O-N 3.21Å
345I90.9Very high85.9Confident102 Ų10268 Ų6852%0.52339%0.387SS..THydrogen-bonded Turntrans-68.6-22.5173.4-63.4166.5000111A341 I342 A343 K347A341-I345 WeakPolarHBondContact O-CG1 3.48Å; I342-I345 WeakPolarHBondContact O-CB 3.46Å; I342-I345 PolarHBondContact O-N 3.19Å; I342-I345 VanDerWaalsContact O-N 3.14Å; A343-I345 VanDerWaalsContact C-N 3.29Å; A343-I345 PolarHBondContact O-N 3.25Å; I345-K347 VanDerWaalsContact C-N 3.35Å; I345-K347 HydrophobicContact CG2-CB 4.19Å; I345-K347 HydrophobicContact CG2-CD 3.84Å; I345-K347 HydrophobicContact CG2-CG 3.91Å; I345-K347 PolarHBondContact O-N 2.97Å
346C89.6Confident85.8Confident47 Ų4768.5 Ų68.532%0.31839%0.39SS..THydrogen-bonded Turntrans57.543179.1-74.20000113.9A343 E344 C420A343-C346 PolarHBondContact O-N 3.49Å; A343-C346 VanDerWaalsContact O-N 3.13Å; E344-C346 PolarHBondContact O-N 3.21Å; C346-C420 WeakPolarHBondContact CA-SG 3.48Å; C346-C420 HydrophobicContact CB-CB 3.65Å; C346-C420 WeakPolarHBondContact CB-SG 3.38Å; C346-C420 WeakPolarHBondContact SG-CA 3.26Å; C346-C420 WeakPolarHBondContact SG-CB 3.44Å; C346-C420 CovalentContact SG-SG 2.04Å; C346-C420 PolarHBondContact SG-SG 2.95Å
347K87.2Confident85.8Confident124 Ų12467.8 Ų67.854%0.53938%0.384SS..  trans-125.2146.5173.4-68.8-178.6-177.8-175.80110.8I345 E349 L428I345-K347 VanDerWaalsContact C-N 3.35Å; I345-K347 HydrophobicContact CG2-CB 4.19Å; I345-K347 HydrophobicContact CG2-CD 3.84Å; I345-K347 HydrophobicContact CG2-CG 3.91Å; I345-K347 PolarHBondContact O-N 2.97Å; K347-E349 VanDerWaalsContact C-N 3.29Å; K347-L428 WeakPolarHBondContact O-CD2 3.41Å
348T84.7Confident85.8Confident74 Ų7464.4 Ų64.445%0.45436%0.359SS..SBendtrans-898.8177.955.80000113.5H401 L428T348-H401 PolarHBondContact O-CE1 3.09Å; T348-L428 HydrophobicContact CG2-CD1 4.1Å
349E82.9Confident85.6Confident146 Ų14660.7 Ų60.768%0.68234%0.343SS*.SBendtrans-92.1135.5179-65.4173.9178.200109.9K347K347-E349 VanDerWaalsContact C-N 3.29Å
350T79.5Confident85.5Confident56 Ų5661.1 Ų61.134%0.34435%0.345SS..PPolyproline II helixtrans-76.7139.8173.548.70000110.5T352 I360T350-T352 PolarHBondContact O-N 3.38Å; T350-I360 HydrophobicContact CG2-CD1 3.8Å; T350-I360 HydrophobicContact CG2-CG1 4.26Å
351P80.9Confident85.5Confident38 Ų3860.1 Ų60.125%0.24734%0.336CS..PPolyproline II helixtrans-59.6122.8174.9-22.932.5000110.8I342 D354 Y358 R436I342-P351 HydrophobicContact CD1-CG 3.67Å; I342-P351 HydrophobicContact CG1-CG 4.01Å; P351-D354 HydrophobicContact CB-CB 4.32Å; P351-Y358 HydrophobicContact CG-CD2 4.38Å; P351-Y358 HydrophobicContact CG-CE2 4.21Å; P351-R436 PolarHBondContact O-NH2 3.49Å
352T70.8Confident85.4Confident119 Ų11959.4 Ų59.473%0.7333%0.328SS*.THydrogen-bonded Turntrans-76.8-26.5-174.951.20000113.4T350 R436T350-T352 PolarHBondContact O-N 3.38Å; T352-R436 PolarHBondContact O-NH1 3.02Å
353T71.3Confident85.3Confident137 Ų13759.4 Ų59.484%0.8433%0.329SS*.THydrogen-bonded Turntrans-91.5-7.4-173.255.70000115
354D76.3Confident85.2Confident52 Ų5265 Ų6528%0.27836%0.364SS..  trans-79.6150.6-179.8-152.1-44.9000111.5P351 L356 Y358 R436P351-D354 HydrophobicContact CB-CB 4.32Å; D354-L356 VanDerWaalsContact C-N 3.34Å; D354-L356 WeakPolarHBondContact OD1-CG 3.28Å; D354-L356 PolarHBondContact OD1-N 3.49Å; D354-Y358 HydrophobicContact CB-CE2 3.95Å; D354-Y358 PolarHBondContact OD2-OH 2.88Å; D354-R436 PolarHBondContact O-NH1 3.33Å; D354-R436 PolarHBondContact O-NH2 2.94Å
355T81.1Confident85Confident121 Ų12161.7 Ų61.774%0.74236%0.357SS*.SBendtrans-80-19.7170.651.10000112.6
356L88.1Confident84.8Confident16 Ų1663.3 Ų63.38%0.08436%0.363CS..SBendtrans-76.9157.3-179.6-61.5176.6000112.6L335 K338 D354 Y358 Y433 R436L335-L356 HydrophobicContact CD2-CD1 3.94Å; L335-L356 HydrophobicContact CD2-CD2 3.97Å; K338-L356 HydrophobicContact CD-CD1 3.32Å; D354-L356 VanDerWaalsContact C-N 3.34Å; D354-L356 WeakPolarHBondContact OD1-CG 3.28Å; D354-L356 PolarHBondContact OD1-N 3.49Å; L356-Y358 HydrophobicContact CB-CE1 4.49Å; L356-Y358 HydrophobicContact CB-CE2 3.89Å; L356-Y358 WeakPolarHBondContact CD1-OH 3.44Å; L356-Y433 WeakPolarHBondContact CB-O 3.34Å; L356-Y433 WeakPolarHBondContact CD2-O 3.47Å; L356-R436 PolarHBondContact O-NE 3.33Å; L356-R436 PolarHBondContact O-NH2 3.34Å
357G88.6Confident84.3Confident0 Ų062.1 Ų62.10%035%0.353CS..EExtended strand (participates in β ladder)trans-92143.3169.500000111.3Q404 A432 Y433G357-Q404 VanDerWaalsContact CA-CD 3.45Å; G357-A432 CarbonylContact O-C 3.59Å; G357-A432 WeakPolarHBondContact O-CA 2.95Å; G357-Y433 PolarHBondContact N-O 3.1Å; G357-Y433 PolarHBondContact O-N 3.31Å
358Y89.8Confident84Confident8 Ų858.5 Ų58.53%0.03134%0.343CS..EExtended strand (participates in β ladder)trans-132.9129.4178-63-75.1000112.4I342 P351 D354 L356 Q404 V430 C431 A432I342-Y358 HydrophobicContact CD1-CD1 3.5Å; I342-Y358 VanDerWaalsContact CD1-CD1 3.5Å; I342-Y358 HydrophobicContact CD1-CD2 4.11Å; I342-Y358 HydrophobicContact CD1-CE1 3.08Å; I342-Y358 HydrophobicContact CD1-CE2 3.73Å; I342-Y358 HydrophobicContact CD1-CG 3.99Å; P351-Y358 HydrophobicContact CG-CD2 4.38Å; P351-Y358 HydrophobicContact CG-CE2 4.21Å; D354-Y358 HydrophobicContact CB-CE2 3.95Å; D354-Y358 PolarHBondContact OD2-OH 2.88Å; L356-Y358 HydrophobicContact CB-CE1 4.49Å; L356-Y358 HydrophobicContact CB-CE2 3.89Å; L356-Y358 WeakPolarHBondContact CD1-OH 3.44Å; Y358-Q404 WeakPolarHBondContact O-CG 3.08Å; Y358-V430 HydrophobicContact CD1-CG1 4.13Å; Y358-C431 WeakPolarHBondContact CA-O 3.25Å; Y358-A432 HydrophobicContact CD1-CB 3.87Å; Y358-A432 HydrophobicContact CE1-CB 3.53Å
359M89.6Confident83.4Confident1 Ų157.5 Ų57.51%0.00534%0.338CS..EExtended strand (participates in β ladder)trans-99.4128.2162.5178.9-81.5-74.400107.6H361 L373 V376 H401 F405 V430 C431 Y433M359-H361 HydrophobicContact SD-CB 3.92Å; M359-L373 HydrophobicContact CE-CD2 4.33Å; M359-V376 HydrophobicContact CE-CG2 4.44Å; M359-V376 HydrophobicContact SD-CG2 3.98Å; M359-H401 HydrophobicContact CG-CB 4.47Å; M359-F405 HydrophobicContact CG-CB 4.2Å; M359-V430 WeakPolarHBondContact O-CA 3.48Å; M359-C431 HydrophobicContact CB-CB 4.45Å; M359-C431 HydrophobicContact CE-CB 4.05Å; M359-C431 PolarHBondContact N-O 3.49Å; M359-C431 PolarHBondContact O-N 3.38Å; M359-Y433 HydrophobicContact CB-CE2 3.84Å
360I90.5Very high82.8Confident8 Ų854.4 Ų54.44%0.04133%0.329CS..EExtended strand (participates in β ladder)trans-122.9120.8178-54.9178000108.3I342 T350 H401 L428 V430I342-I360 HydrophobicContact CG2-CD1 4.36Å; T350-I360 HydrophobicContact CG2-CD1 3.8Å; T350-I360 HydrophobicContact CG2-CG1 4.26Å; I360-H401 PolarHBondContact O-ND1 3.35Å; I360-L428 HydrophobicContact CG2-CD1 3.49Å; I360-L428 VanDerWaalsContact CG2-CD1 3.49Å; I360-L428 HydrophobicContact CG2-CD2 4.39Å; I360-L428 HydrophobicContact CG2-CG 4.03Å; I360-V430 HydrophobicContact CG1-CG1 4.37Å; I360-V430 HydrophobicContact CG1-CG2 4.28Å; I360-V430 HydrophobicContact CG2-CG2 4.35Å
361H89.9Confident82.7Confident17 Ų1755.2 Ų55.28%0.07933%0.332CS..EExtended strand (participates in β ladder)trans-120.4140.8175.8171.9-87.9000110.1M359 V372 E375 V376 T429M359-H361 HydrophobicContact SD-CB 3.92Å; H361-V372 HydrophobicContact CB-CG1 3.84Å; H361-E375 IonicContact CD2-OE2 2.77Å; H361-E375 IonicContact CE1-OE2 3.94Å; H361-E375 PolarHBondContact CE1-OE2 2.83Å; H361-E375 VanDerWaalsContact CE1-OE2 3.3Å; H361-E375 IonicContact NE2-OE2 2.9Å; H361-E375 PolarHBondContact NE2-OE2 3.33Å; H361-V376 HydrophobicContact CB-CG2 4.13Å; H361-T429 PolarHBondContact N-O 2.83Å; H361-T429 PolarHBondContact O-N 3.16Å
362S89.2Confident82.6Confident41 Ų4153.6 Ų53.629%0.28732%0.321SS..EExtended strand (participates in β ladder)trans-129.9136.2-179.7-175.30000111.7Q426 Y427S362-Q426 VanDerWaalsContact OG-CD 3.26Å; S362-Q426 WeakPolarHBondContact OG-CG 3.18Å; S362-Q426 PolarHBondContact OG-NE2 2.74Å; S362-Y427 WeakPolarHBondContact CA-O 3.42Å
363S89Confident82.9Confident14 Ų1448.9 Ų48.910%0.09829%0.291CS..EExtended strand (participates in β ladder)trans-140.3160.1177.659.50000111.6A365 M367 Y427S363-A365 WeakPolarHBondContact CB-O 3.33Å; S363-A365 PolarHBondContact OG-O 2.63Å; S363-M367 VanDerWaalsContact CB-SD 3.59Å; S363-Y427 PolarHBondContact N-O 3.32Å; S363-Y427 PolarHBondContact O-N 3.21Å
364T88.9Confident83.1Confident119 Ų11945.9 Ų45.973%0.7327%0.267SS*.SBendtrans-89.1-6.2171.755.40000112.9
365A86.9Confident83.4Confident55 Ų5547 Ų4746%0.45527%0.271SS..SBendtrans-123.9145.1178.300000110.1S363 M367S363-A365 WeakPolarHBondContact CB-O 3.33Å; S363-A365 PolarHBondContact OG-O 2.63Å; A365-M367 PolarHBondContact O-N 3.2Å
366Q85.3Confident83.3Confident136 Ų13641.6 Ų41.664%0.63624%0.238SC*.  trans-70117.7172.9-172.9176.7-100109.3Y427Q366-Y427 HydrophobicContact CB-CD1 4.23Å; Q366-Y427 HydrophobicContact CB-CD2 4.27Å; Q366-Y427 HydrophobicContact CB-CE1 4Å; Q366-Y427 HydrophobicContact CB-CE2 4.03Å; Q366-Y427 HydrophobicContact CB-CG 4.35Å; Q366-Y427 HydrophobicContact CG-CD1 4.45Å; Q366-Y427 HydrophobicContact CG-CE1 4.37Å
367M81Confident82.5Confident22 Ų2241.8 Ų41.811%0.10824%0.237CC..  trans-107.9153.8-175.4-69.8169.774.200111.8S363 A365 N371 V372 E375 R417S363-M367 VanDerWaalsContact CB-SD 3.59Å; A365-M367 PolarHBondContact O-N 3.2Å; M367-N371 HydrophobicContact CB-CB 4.15Å; M367-N371 VanDerWaalsContact CE-C 3.44Å; M367-N371 HydrophobicContact CE-CB 3.53Å; M367-N371 WeakPolarHBondContact CE-O 3.44Å; M367-V372 HydrophobicContact CB-CG2 3.84Å; M367-E375 HydrophobicContact CE-CG 3.72Å; M367-E375 WeakPolarHBondContact CE-OE1 3.18Å; M367-R417 PolarHBondContact O-NH1 2.85Å; M367-R417 PolarHBondContact O-NH2 1.96Å
368S79.3Confident81.8Confident48 Ų4845.1 Ų45.134%0.33625%0.253SS..  trans-66.5156.4165.468.30000109.9T370 N371 V372S368-T370 PolarHBondContact O-N 3.4Å; S368-N371 PolarHBondContact O-N 3.45Å; S368-N371 VanDerWaalsContact O-N 3.16Å; S368-N371 WeakPolarHBondContact OG-CB 3.38Å; S368-N371 PolarHBondContact OG-N 3.42Å; S368-N371 VanDerWaalsContact OG-N 3.13Å; S368-N371 PolarHBondContact OG-OD1 3.03Å; S368-N371 VanDerWaalsContact OG-OD1 3.12Å; S368-V372 PolarHBondContact O-N 3.41Å; S368-V372 VanDerWaalsContact O-N 3.08Å
369P73.3Confident81.2Confident54 Ų5446.3 Ų46.335%0.35126%0.261SS..Hα-helixtrans-52.5-41.7172.1-27.535.8000112.6M322 N371 V372 L373M322-P369 HydrophobicContact CB-CB 4.1Å; M322-P369 HydrophobicContact CE-CB 4.45Å; M322-P369 HydrophobicContact SD-CB 4.35Å; P369-N371 PolarHBondContact O-N 2.98Å; P369-V372 PolarHBondContact O-N 2.82Å; P369-L373 WeakPolarHBondContact O-CG 3.49Å; P369-L373 PolarHBondContact O-N 2.77Å
370T68.9Low80.5Confident80 Ų8047 Ų4749%0.49126%0.264SS..Hα-helixtrans-57.5-46.3176.6-50.50000112.2S368 V372 L373 Q374S368-T370 PolarHBondContact O-N 3.4Å; T370-V372 PolarHBondContact O-N 3.31Å; T370-L373 PolarHBondContact O-N 2.88Å; T370-Q374 PolarHBondContact O-N 2.71Å
371N77.9Confident79.4Confident74 Ų7449.3 Ų49.340%0.39628%0.284SS..Hα-helixtrans-68.6-36.6-179.5-64.95.3000111.5M367 S368 P369 Q374 E375M367-N371 HydrophobicContact CB-CB 4.15Å; M367-N371 VanDerWaalsContact CE-C 3.44Å; M367-N371 HydrophobicContact CE-CB 3.53Å; M367-N371 WeakPolarHBondContact CE-O 3.44Å; S368-N371 PolarHBondContact O-N 3.45Å; S368-N371 VanDerWaalsContact O-N 3.16Å; S368-N371 WeakPolarHBondContact OG-CB 3.38Å; S368-N371 PolarHBondContact OG-N 3.42Å; S368-N371 VanDerWaalsContact OG-N 3.13Å; S368-N371 PolarHBondContact OG-OD1 3.03Å; S368-N371 VanDerWaalsContact OG-OD1 3.12Å; P369-N371 PolarHBondContact O-N 2.98Å; N371-Q374 PolarHBondContact O-N 3.07Å; N371-E375 PolarHBondContact O-N 3.39Å
372V79.7Confident78.6Confident3 Ų354.8 Ų54.82%0.01831%0.314CS..Hα-helixtrans-59.4-48.3173.8169.60000110.4H361 M367 S368 P369 T370 Q374 E375 V376 T429H361-V372 HydrophobicContact CB-CG1 3.84Å; M367-V372 HydrophobicContact CB-CG2 3.84Å; S368-V372 PolarHBondContact O-N 3.41Å; S368-V372 VanDerWaalsContact O-N 3.08Å; P369-V372 PolarHBondContact O-N 2.82Å; T370-V372 PolarHBondContact O-N 3.31Å; V372-Q374 VanDerWaalsContact C-N 3.29Å; V372-Q374 PolarHBondContact O-N 2.93Å; V372-E375 PolarHBondContact O-N 2.89Å; V372-V376 HydrophobicContact CG1-CG2 4.47Å; V372-V376 VanDerWaalsContact O-CG2 3.32Å; V372-V376 WeakPolarHBondContact O-CG2 3.37Å; V372-V376 PolarHBondContact O-N 3.1Å; V372-T429 HydrophobicContact CG1-CG2 4.18Å
373L76.9Confident77.9Confident20 Ų2053.1 Ų53.111%0.10530%0.302CS..Hα-helixtrans-64.9-34.4179.3-65.6-173.4000112.5M322 M359 P369 T370 V376 W377 F405M322-L373 HydrophobicContact CB-CD1 4.17Å; M322-L373 HydrophobicContact CG-CD1 3.93Å; M322-L373 HydrophobicContact SD-CD1 4.15Å; M322-L373 HydrophobicContact SD-CD2 4.32Å; M322-L373 HydrophobicContact SD-CG 4.38Å; M359-L373 HydrophobicContact CE-CD2 4.33Å; P369-L373 WeakPolarHBondContact O-CG 3.49Å; P369-L373 PolarHBondContact O-N 2.77Å; T370-L373 PolarHBondContact O-N 2.88Å; L373-V376 PolarHBondContact O-N 3.39Å; L373-W377 VanDerWaalsContact O-CB 3.28Å; L373-W377 WeakPolarHBondContact O-CB 3.23Å; L373-W377 PolarHBondContact O-N 3.31Å; L373-F405 HydrophobicContact CB-CZ 4.43Å; L373-F405 HydrophobicContact CD1-CE2 4.27Å; L373-F405 HydrophobicContact CD1-CZ 4.33Å; L373-F405 HydrophobicContact CD2-CD2 4.01Å; L373-F405 HydrophobicContact CD2-CE2 3.37Å; L373-F405 HydrophobicContact CD2-CZ 3.77Å; L373-F405 HydrophobicContact CG-CE2 4.33Å; L373-F405 HydrophobicContact CG-CZ 4.39Å
374Q75.5Confident77Confident74 Ų7453.4 Ų53.435%0.34630%0.301SS..Hα-helixtrans-63.4-46.1174.6-173.6-178.4-2000111.5T370 N371 V372 W377 E378T370-Q374 PolarHBondContact O-N 2.71Å; N371-Q374 PolarHBondContact O-N 3.07Å; V372-Q374 VanDerWaalsContact C-N 3.29Å; V372-Q374 PolarHBondContact O-N 2.93Å; Q374-W377 WeakPolarHBondContact O-CB 3.4Å; Q374-W377 PolarHBondContact O-N 3.42Å; Q374-E378 PolarHBondContact NE2-OE1 3.15Å; Q374-E378 VanDerWaalsContact NE2-OE1 3.12Å; Q374-E378 WeakPolarHBondContact O-CG 3.3Å; Q374-E378 PolarHBondContact O-N 3.09Å
375E81.5Confident76Confident76 Ų7651 Ų5136%0.35529%0.285SS..Hα-helixtrans-64.7-41.7176.6-75-171-174.100112.3H361 M367 N371 V372 W377 E378 V379H361-E375 IonicContact CD2-OE2 2.77Å; H361-E375 IonicContact CE1-OE2 3.94Å; H361-E375 PolarHBondContact CE1-OE2 2.83Å; H361-E375 VanDerWaalsContact CE1-OE2 3.3Å; H361-E375 IonicContact NE2-OE2 2.9Å; H361-E375 PolarHBondContact NE2-OE2 3.33Å; M367-E375 HydrophobicContact CE-CG 3.72Å; M367-E375 WeakPolarHBondContact CE-OE1 3.18Å; N371-E375 PolarHBondContact O-N 3.39Å; V372-E375 PolarHBondContact O-N 2.89Å; E375-W377 PolarHBondContact O-N 3.23Å; E375-E378 PolarHBondContact O-N 3.09Å; E375-V379 WeakPolarHBondContact O-CG2 3.41Å; E375-V379 PolarHBondContact O-N 2.97Å
376V79.8Confident74.7Confident7 Ų750.1 Ų50.14%0.04227%0.269CS..Hα-helixtrans-58.4-40.6173.8170.90000110.6M359 H361 V372 L373 V379 Y380 T402 F405M359-V376 HydrophobicContact CE-CG2 4.44Å; M359-V376 HydrophobicContact SD-CG2 3.98Å; H361-V376 HydrophobicContact CB-CG2 4.13Å; V372-V376 HydrophobicContact CG1-CG2 4.47Å; V372-V376 VanDerWaalsContact O-CG2 3.32Å; V372-V376 WeakPolarHBondContact O-CG2 3.37Å; V372-V376 PolarHBondContact O-N 3.1Å; L373-V376 PolarHBondContact O-N 3.39Å; V376-V379 PolarHBondContact O-N 2.8Å; V376-Y380 PolarHBondContact O-N 2.82Å; V376-T402 HydrophobicContact CG1-CG2 3.96Å; V376-T402 WeakPolarHBondContact O-CG2 3.47Å; V376-F405 HydrophobicContact CG1-CB 4.02Å; V376-F405 HydrophobicContact CG1-CD1 3.76Å; V376-F405 HydrophobicContact CG1-CE1 4.45Å; V376-F405 HydrophobicContact CG1-CG 3.97Å
377W72Confident73.4Confident20 Ų2050.3 Ų50.38%0.07627%0.274CS..Hα-helixtrans-65.5-45.1176.7-177.3-103.7000113K309 V312 L373 Q374 E375 V379 Y380 A381 L406K309-W377 HydrophobicContact CB-CZ2 3.76Å; K309-W377 HydrophobicContact CG-CD2 4.48Å; K309-W377 HydrophobicContact CG-CH2 4.45Å; K309-W377 HydrophobicContact CG-CZ2 3.52Å; V312-W377 HydrophobicContact CG2-CH2 3.87Å; L373-W377 VanDerWaalsContact O-CB 3.28Å; L373-W377 WeakPolarHBondContact O-CB 3.23Å; L373-W377 PolarHBondContact O-N 3.31Å; Q374-W377 WeakPolarHBondContact O-CB 3.4Å; Q374-W377 PolarHBondContact O-N 3.42Å; E375-W377 PolarHBondContact O-N 3.23Å; W377-V379 VanDerWaalsContact C-N 3.26Å; W377-V379 PolarHBondContact O-N 3.39Å; W377-Y380 HydrophobicContact CE3-CD1 4.47Å; W377-Y380 HydrophobicContact CH2-CD1 4.44Å; W377-Y380 HydrophobicContact CZ3-CD1 4.21Å; W377-Y380 WeakPolarHBondContact O-CB 3.48Å; W377-Y380 PolarHBondContact O-N 2.89Å; W377-Y380 VanDerWaalsContact O-N 3.15Å; W377-A381 PolarHBondContact O-N 2.83Å; W377-L406 HydrophobicContact CE3-CD1 4.38Å; W377-L406 HydrophobicContact CE3-CD2 4.15Å; W377-L406 HydrophobicContact CZ3-CD1 3.91Å; W377-L406 HydrophobicContact CZ3-CD2 3.63Å; W377-L406 HydrophobicContact CZ3-CG 4.42Å
378E74.1Confident72.8Confident70 Ų7053 Ų5333%0.32729%0.292SS..Hα-helixtrans-59.7-38.3177.8-74.5173.6-166.800111.3Q374 E375 N382Q374-E378 PolarHBondContact NE2-OE1 3.15Å; Q374-E378 VanDerWaalsContact NE2-OE1 3.12Å; Q374-E378 WeakPolarHBondContact O-CG 3.3Å; Q374-E378 PolarHBondContact O-N 3.09Å; E375-E378 PolarHBondContact O-N 3.09Å; E378-N382 WeakPolarHBondContact O-CB 3.05Å; E378-N382 PolarHBondContact O-N 3.25Å; E378-N382 PolarHBondContact O-ND2 2.8Å
379V77.2Confident72.3Confident33 Ų3352.6 Ų52.620%0.229%0.285CS..Hα-helixtrans-63.7-47.3174.1173.40000111.2E375 V376 W377 A381 N382 A383 T398 T402E375-V379 WeakPolarHBondContact O-CG2 3.41Å; E375-V379 PolarHBondContact O-N 2.97Å; V376-V379 PolarHBondContact O-N 2.8Å; W377-V379 VanDerWaalsContact C-N 3.26Å; W377-V379 PolarHBondContact O-N 3.39Å; V379-A381 PolarHBondContact O-N 2.84Å; V379-N382 PolarHBondContact O-N 3.36Å; V379-A383 HydrophobicContact CG1-CB 4.3Å; V379-A383 WeakPolarHBondContact O-CB 3.46Å; V379-A383 PolarHBondContact O-N 2.97Å; V379-T398 HydrophobicContact CB-CG2 4.33Å; V379-T398 HydrophobicContact CG1-CG2 3.77Å; V379-T398 HydrophobicContact CG2-CG2 3.83Å; V379-T402 HydrophobicContact CB-CG2 3.72Å; V379-T402 HydrophobicContact CG1-CG2 3.6Å
380Y73.4Confident72.1Confident15 Ų1553.6 Ų53.66%0.05929%0.29CS..Hα-helixtrans-57.2-50.6178.6172.7-102.1000111.6V376 W377 N382 A383 Y384 L403 L406 P443 H444V376-Y380 PolarHBondContact O-N 2.82Å; W377-Y380 HydrophobicContact CE3-CD1 4.47Å; W377-Y380 HydrophobicContact CH2-CD1 4.44Å; W377-Y380 HydrophobicContact CZ3-CD1 4.21Å; W377-Y380 WeakPolarHBondContact O-CB 3.48Å; W377-Y380 PolarHBondContact O-N 2.89Å; W377-Y380 VanDerWaalsContact O-N 3.15Å; Y380-N382 PolarHBondContact O-N 3.09Å; Y380-A383 PolarHBondContact O-N 2.92Å; Y380-Y384 AromaticContact CD2-CD1 3.99Å; Y380-Y384 HydrophobicContact CD2-CD1 3.99Å; Y380-Y384 HydrophobicContact CD2-CG 4.18Å; Y380-Y384 AromaticContact CE2-CD1 3.19Å; Y380-Y384 HydrophobicContact CE2-CD1 3.19Å; Y380-Y384 AromaticContact CE2-CE1 3.81Å; Y380-Y384 HydrophobicContact CE2-CE1 3.81Å; Y380-Y384 AromaticContact CE2-CG 3.81Å; Y380-Y384 HydrophobicContact CE2-CG 3.81Å; Y380-Y384 AromaticContact CZ-CD1 3.7Å; Y380-Y384 PolarHBondContact O-N 3.41Å; Y380-Y384 VanDerWaalsContact O-N 3.13Å; Y380-L403 HydrophobicContact CD2-CD2 4.33Å; Y380-L403 HydrophobicContact CE2-CD2 4.21Å; Y380-L406 HydrophobicContact CD1-CD1 3.55Å; Y380-L406 HydrophobicContact CD2-CD1 3.37Å; Y380-L406 HydrophobicContact CE1-CD1 3.77Å; Y380-L406 HydrophobicContact CE2-CD1 3.56Å; Y380-L406 HydrophobicContact CG-CD1 3.35Å; Y380-P443 HydrophobicContact CE2-CG 4.28Å; Y380-H444 AromaticContact CZ-CE1 3.8Å; Y380-H444 PolarHBondContact OH-CE1 2.94Å; Y380-H444 PolarHBondContact OH-NE2 2.75Å
381A67.2Low72.4Confident57 Ų5751.1 Ų51.147%0.47128%0.276SS..Hα-helixtrans-61.1-30.6-176.200000113.2W377 V379W377-A381 PolarHBondContact O-N 2.83Å; V379-A381 PolarHBondContact O-N 2.84Å
382N73Confident72.1Confident133 Ų13351.7 Ų51.771%0.71128%0.279SS*.Hα-helixtrans-98.3-25-177.2-69.6-60.2000114.2E378 V379 Y380E378-N382 WeakPolarHBondContact O-CB 3.05Å; E378-N382 PolarHBondContact O-N 3.25Å; E378-N382 PolarHBondContact O-ND2 2.8Å; V379-N382 PolarHBondContact O-N 3.36Å; Y380-N382 PolarHBondContact O-N 3.09Å
383A75.3Confident70.9Confident5 Ų558.5 Ų58.54%0.04131%0.314CS..Hα-helixtrans-108.7-21.9-169.500000114.6V379 Y380 C391 N392 L395 C399V379-A383 HydrophobicContact CG1-CB 4.3Å; V379-A383 WeakPolarHBondContact O-CB 3.46Å; V379-A383 PolarHBondContact O-N 2.97Å; Y380-A383 PolarHBondContact O-N 2.92Å; A383-C391 CarbonylContact O-C 3.49Å; A383-C391 WeakPolarHBondContact O-CA 3.37Å; A383-N392 WeakPolarHBondContact O-CB 3.24Å; A383-N392 PolarHBondContact O-N 2.97Å; A383-L395 HydrophobicContact CB-CB 4.13Å; A383-L395 HydrophobicContact CB-CD1 3.9Å; A383-C399 HydrophobicContact CB-CB 4.23Å
384Y69.8Low70.3Confident20 Ų2064.6 Ų64.68%0.07835%0.347CS..EExtended strand (participates in β ladder)trans-107.5124.5-174.6178.1-102.1000112.4Y380 Y386 H389 L403 P443Y380-Y384 AromaticContact CD2-CD1 3.99Å; Y380-Y384 HydrophobicContact CD2-CD1 3.99Å; Y380-Y384 HydrophobicContact CD2-CG 4.18Å; Y380-Y384 AromaticContact CE2-CD1 3.19Å; Y380-Y384 HydrophobicContact CE2-CD1 3.19Å; Y380-Y384 AromaticContact CE2-CE1 3.81Å; Y380-Y384 HydrophobicContact CE2-CE1 3.81Å; Y380-Y384 AromaticContact CE2-CG 3.81Å; Y380-Y384 HydrophobicContact CE2-CG 3.81Å; Y380-Y384 AromaticContact CZ-CD1 3.7Å; Y380-Y384 PolarHBondContact O-N 3.41Å; Y380-Y384 VanDerWaalsContact O-N 3.13Å; Y384-Y386 HydrophobicContact CE1-CD2 4.11Å; Y384-H389 AromaticContact CE2-ND1 3.66Å; Y384-H389 AromaticContact CZ-ND1 3.61Å; Y384-H389 PolarHBondContact OH-ND1 2.85Å; Y384-L403 HydrophobicContact CD1-CD2 4.29Å; Y384-L403 HydrophobicContact CD2-CD1 4.43Å; Y384-L403 HydrophobicContact CD2-CD2 3.61Å; Y384-L403 HydrophobicContact CE1-CD2 4.34Å; Y384-L403 HydrophobicContact CE2-CD1 4.29Å; Y384-L403 HydrophobicContact CE2-CD2 3.68Å; Y384-L403 HydrophobicContact CG-CD2 3.91Å; Y384-P443 HydrophobicContact CE1-CG 4.36Å; Y384-P443 VanDerWaalsContact OH-CD 3.27Å; Y384-P443 WeakPolarHBondContact OH-CD 3.47Å
385D67.9Low69.7Low70 Ų7064.6 Ų64.637%0.37435%0.349SS..EExtended strand (participates in β ladder)trans-92.2109.9171.8177.9-14.5000109.9L387 T388 H389 T390D385-L387 PolarHBondContact O-N 3.42Å; D385-L387 WeakPolarHBondContact OD1-CA 3.41Å; D385-L387 WeakPolarHBondContact OD1-CB 3.38Å; D385-L387 PolarHBondContact OD1-N 3.06Å; D385-T388 VanDerWaalsContact CB-OG1 3.28Å; D385-T388 WeakPolarHBondContact CB-OG1 3.32Å; D385-T388 PolarHBondContact OD1-N 3.49Å; D385-T388 VanDerWaalsContact OD1-N 3.11Å; D385-T388 VanDerWaalsContact OD2-CG2 3.25Å; D385-T388 WeakPolarHBondContact OD2-CG2 3.32Å; D385-T388 PolarHBondContact OD2-OG1 3.43Å; D385-H389 VanDerWaalsContact O-CA 3.28Å; D385-H389 WeakPolarHBondContact O-CA 3.34Å; D385-H389 PolarHBondContact O-N 3.44Å; D385-T390 PolarHBondContact N-O 3.15Å; D385-T390 PolarHBondContact O-N 3.5Å
386Y60.2Low68.8Low35 Ų3564.3 Ų64.314%0.13735%0.353CS..THydrogen-bonded Turntrans-64.3-36.2-179.4-174.8-85.1000113.2Y384 R442 H444 I446Y384-Y386 HydrophobicContact CE1-CD2 4.11Å; Y386-R442 HydrophobicContact CE2-CB 4.25Å; Y386-R442 HydrophobicContact CE2-CG 4.48Å; Y386-R442 PolarHBondContact O-NE 3.33Å; Y386-R442 PolarHBondContact O-NH2 3.14Å; Y386-H444 AromaticContact CD2-NE2 3.92Å; Y386-H444 AromaticContact CE2-CD2 3.76Å; Y386-H444 AromaticContact CE2-NE2 3.69Å; Y386-H444 WeakPolarHBondContact CE2-O 3.48Å; Y386-H444 PolarHBondContact OH-O 2.7Å; Y386-H444 VanDerWaalsContact OH-O 3.14Å; Y386-I446 HydrophobicContact CD1-CD1 3.82Å; Y386-I446 HydrophobicContact CD2-CD1 3.74Å; Y386-I446 HydrophobicContact CD2-CG1 4.37Å; Y386-I446 HydrophobicContact CE1-CB 3.71Å; Y386-I446 HydrophobicContact CE1-CD1 3.68Å; Y386-I446 HydrophobicContact CE1-CG1 3.89Å; Y386-I446 HydrophobicContact CE2-CB 4.33Å; Y386-I446 HydrophobicContact CE2-CD1 3.59Å; Y386-I446 HydrophobicContact CE2-CG1 3.7Å; Y386-I446 HydrophobicContact CG-CD1 3.88Å; Y386-I446 VanDerWaalsContact CZ-CG1 3.45Å; Y386-I446 WeakPolarHBondContact OH-CB 3.43Å; Y386-I446 PolarHBondContact OH-N 3.35Å
387L57.9Low68.1Low141 Ų14167.6 Ų67.674%0.73838%0.376SS*.THydrogen-bonded Turntrans-70.5-46.1-176.9-68.4177.5000110.8D385 R442D385-L387 PolarHBondContact O-N 3.42Å; D385-L387 WeakPolarHBondContact OD1-CA 3.41Å; D385-L387 WeakPolarHBondContact OD1-CB 3.38Å; D385-L387 PolarHBondContact OD1-N 3.06Å; L387-R442 PolarHBondContact O-NH2 2.85Å
388T67.7Low68.3Low79 Ų7969.4 Ų69.449%0.48539%0.389SS..THydrogen-bonded Turntrans-85.4-13.5-179.8630000113.5D385 T390D385-T388 VanDerWaalsContact CB-OG1 3.28Å; D385-T388 WeakPolarHBondContact CB-OG1 3.32Å; D385-T388 PolarHBondContact OD1-N 3.49Å; D385-T388 VanDerWaalsContact OD1-N 3.11Å; D385-T388 VanDerWaalsContact OD2-CG2 3.25Å; D385-T388 WeakPolarHBondContact OD2-CG2 3.32Å; D385-T388 PolarHBondContact OD2-OG1 3.43Å; T388-T390 VanDerWaalsContact C-N 3.32Å; T388-T390 PolarHBondContact OG1-OG1 3.34Å
389H68.3Low68.6Low39 Ų3966.1 Ų66.118%0.18137%0.374CS..THydrogen-bonded Turntrans57.443.3-172.6-176.251.7000111.9Y384 D385 P439 N440 M441 R442Y384-H389 AromaticContact CE2-ND1 3.66Å; Y384-H389 AromaticContact CZ-ND1 3.61Å; Y384-H389 PolarHBondContact OH-ND1 2.85Å; D385-H389 VanDerWaalsContact O-CA 3.28Å; D385-H389 WeakPolarHBondContact O-CA 3.34Å; D385-H389 PolarHBondContact O-N 3.44Å; H389-P439 PolarHBondContact NE2-O 3.15Å; H389-P439 VanDerWaalsContact NE2-O 3.14Å; H389-N440 VanDerWaalsContact CD2-C 3.45Å; H389-N440 VanDerWaalsContact NE2-CA 3.26Å; H389-N440 WeakPolarHBondContact NE2-CA 3.47Å; H389-M441 PolarHBondContact CE1-O 2.9Å; H389-M441 PolarHBondContact NE2-N 3.37Å; H389-M441 PolarHBondContact NE2-O 2.81Å; H389-R442 HydrophobicContact CB-CG 4.15Å
390T70.4Confident68.7Low75 Ų7567.7 Ų67.746%0.4639%0.386SS..EExtended strand (participates in β ladder)trans-124.9144.2-178.663.70000112.1D385 T388D385-T390 PolarHBondContact N-O 3.15Å; D385-T390 PolarHBondContact O-N 3.5Å; T388-T390 VanDerWaalsContact C-N 3.32Å; T388-T390 PolarHBondContact OG1-OG1 3.34Å
391C74.7Confident69.2Low28 Ų2868 Ų6819%0.18939%0.388CS..EExtended strand (participates in β ladder)trans-89.6140167.4-73.90000109.6A383 L393 C399A383-C391 CarbonylContact O-C 3.49Å; A383-C391 WeakPolarHBondContact O-CA 3.37Å; C391-L393 PolarHBondContact O-N 3.46Å; C391-C399 HydrophobicContact CB-CB 3.63Å; C391-C399 WeakPolarHBondContact CB-SG 3.27Å; C391-C399 WeakPolarHBondContact SG-CB 3.21Å; C391-C399 CovalentContact SG-SG 2.03Å; C391-C399 PolarHBondContact SG-SG 2.83Å
392N70.8Confident69.8Low85 Ų8565.3 Ų65.346%0.45537%0.366SS..  trans-57.4129170-173.1-34.8000109.9A383 N394 L395A383-N392 WeakPolarHBondContact O-CB 3.24Å; A383-N392 PolarHBondContact O-N 2.97Å; N392-N394 PolarHBondContact O-N 3.21Å; N392-N394 PolarHBondContact OD1-N 3.33Å; N392-L395 PolarHBondContact O-N 3.34Å; N392-L395 VanDerWaalsContact O-N 3.07Å
393L54.4Low70.3Confident147 Ų14759.7 Ų59.777%0.7734%0.336SS*.G310 helixtrans-58.1-23.1-171.7-69.3171.5000114.1C391C391-L393 PolarHBondContact O-N 3.46Å
394N65.2Low70.9Confident147 Ų14760 Ų6079%0.78634%0.336SS*.G310 helixtrans-83.9-7.9-178.8-66.6-19.5000114.3N392N392-N394 PolarHBondContact O-N 3.21Å; N392-N394 PolarHBondContact OD1-N 3.33Å
395L63.9Low71.5Confident75 Ų7559.3 Ų59.339%0.39333%0.334SS..G310 helixtrans-134.525-175-67.2170.5000112.2A383 N392 S397 T398 C399A383-L395 HydrophobicContact CB-CB 4.13Å; A383-L395 HydrophobicContact CB-CD1 3.9Å; N392-L395 PolarHBondContact O-N 3.34Å; N392-L395 VanDerWaalsContact O-N 3.07Å; L395-S397 PolarHBondContact O-N 2.87Å; L395-T398 PolarHBondContact O-N 2.85Å; L395-C399 VanDerWaalsContact O-CB 3.23Å; L395-C399 WeakPolarHBondContact O-CB 3.28Å; L395-C399 PolarHBondContact O-N 3.44Å
396T61.1Low72Confident70 Ų7056 Ų5643%0.42932%0.316SS..Hα-helixtrans-55.6-46.6-167.239.10000114.6S400T396-S400 PolarHBondContact O-N 3.31Å; T396-S400 PolarHBondContact O-OG 2.81Å
397S66.2Low72.8Confident76 Ų7654.6 Ų54.653%0.53131%0.311SS..Hα-helixtrans-65.7-48.3179.454.60000112L395 C399 S400 H401L395-S397 PolarHBondContact O-N 2.87Å; S397-C399 VanDerWaalsContact C-N 3.33Å; S397-C399 PolarHBondContact O-N 2.87Å; S397-S400 PolarHBondContact O-N 2.92Å; S397-H401 PolarHBondContact O-N 2.79Å
398T76.5Confident73.2Confident58 Ų5851.7 Ų51.736%0.35629%0.292SS..Hα-helixtrans-62.6-42.6178.7-35.90000110.8V379 L395 S400 H401 T402V379-T398 HydrophobicContact CB-CG2 4.33Å; V379-T398 HydrophobicContact CG1-CG2 3.77Å; V379-T398 HydrophobicContact CG2-CG2 3.83Å; L395-T398 PolarHBondContact O-N 2.85Å; T398-S400 PolarHBondContact O-N 3.07Å; T398-H401 PolarHBondContact O-N 3.15Å; T398-T402 WeakPolarHBondContact O-CG2 3.38Å; T398-T402 PolarHBondContact O-N 3.17Å
399C79.7Confident73.1Confident0 Ų052 Ų520%029%0.288CS..Hα-helixtrans-60-44.7177.6-176.70000111.7A383 C391 L395 S397 H401 T402 L403A383-C399 HydrophobicContact CB-CB 4.23Å; C391-C399 HydrophobicContact CB-CB 3.63Å; C391-C399 WeakPolarHBondContact CB-SG 3.27Å; C391-C399 WeakPolarHBondContact SG-CB 3.21Å; C391-C399 CovalentContact SG-SG 2.03Å; C391-C399 PolarHBondContact SG-SG 2.83Å; L395-C399 VanDerWaalsContact O-CB 3.23Å; L395-C399 WeakPolarHBondContact O-CB 3.28Å; L395-C399 PolarHBondContact O-N 3.44Å; S397-C399 VanDerWaalsContact C-N 3.33Å; S397-C399 PolarHBondContact O-N 2.87Å; C399-H401 VanDerWaalsContact C-N 3.3Å; C399-H401 PolarHBondContact O-N 3.04Å; C399-T402 WeakPolarHBondContact O-CB 3.46Å; C399-T402 PolarHBondContact O-N 3.37Å; C399-T402 PolarHBondContact O-OG1 2.83Å; C399-L403 PolarHBondContact O-N 2.83Å
400S79Confident72.8Confident66 Ų6650.6 Ų50.646%0.46228%0.284SS..Hα-helixtrans-59.8-37.5178-68.90000113.2T396 S397 T398 T402 L403 Q404T396-S400 PolarHBondContact O-N 3.31Å; T396-S400 PolarHBondContact O-OG 2.81Å; S397-S400 PolarHBondContact O-N 2.92Å; T398-S400 PolarHBondContact O-N 3.07Å; S400-T402 VanDerWaalsContact C-N 3.31Å; S400-T402 PolarHBondContact O-N 3.31Å; S400-L403 PolarHBondContact O-N 3.43Å; S400-Q404 PolarHBondContact O-N 3.01Å
401H83.7Confident72.7Confident21 Ų2147.7 Ų47.710%0.09727%0.269CS..Hα-helixtrans-66.3-33.5175.7-59.8164.2000112.5T348 M359 I360 S397 T398 C399 L403 Q404 F405T348-H401 PolarHBondContact O-CE1 3.09Å; M359-H401 HydrophobicContact CG-CB 4.47Å; I360-H401 PolarHBondContact O-ND1 3.35Å; S397-H401 PolarHBondContact O-N 2.79Å; T398-H401 PolarHBondContact O-N 3.15Å; C399-H401 VanDerWaalsContact C-N 3.3Å; C399-H401 PolarHBondContact O-N 3.04Å; H401-L403 VanDerWaalsContact C-N 3.34Å; H401-Q404 PolarHBondContact O-N 2.96Å; H401-F405 PolarHBondContact O-N 2.79Å
402T80.7Confident72.6Confident2 Ų251.4 Ų51.41%0.01228%0.284CS..Hα-helixtrans-68.2-32.5174.974.30000112.9V376 V379 T398 C399 S400 Q404 F405 L406V376-T402 HydrophobicContact CG1-CG2 3.96Å; V376-T402 WeakPolarHBondContact O-CG2 3.47Å; V379-T402 HydrophobicContact CB-CG2 3.72Å; V379-T402 HydrophobicContact CG1-CG2 3.6Å; T398-T402 WeakPolarHBondContact O-CG2 3.38Å; T398-T402 PolarHBondContact O-N 3.17Å; C399-T402 WeakPolarHBondContact O-CB 3.46Å; C399-T402 PolarHBondContact O-N 3.37Å; C399-T402 PolarHBondContact O-OG1 2.83Å; S400-T402 VanDerWaalsContact C-N 3.31Å; S400-T402 PolarHBondContact O-N 3.31Å; T402-Q404 VanDerWaalsContact C-N 3.29Å; T402-Q404 PolarHBondContact O-N 3.26Å; T402-F405 WeakPolarHBondContact O-CB 3.23Å; T402-F405 PolarHBondContact O-N 2.92Å; T402-L406 WeakPolarHBondContact O-CG 3.48Å; T402-L406 PolarHBondContact O-N 3.29Å; T402-L406 VanDerWaalsContact O-N 3.16Å
403L83.6Confident73.1Confident15 Ų1547.6 Ų47.68%0.07926%0.263CS..Hα-helixtrans-65.8-35.8176.7-60-178.5000111.6Y380 Y384 C399 S400 H401 L406 W407 P443Y380-L403 HydrophobicContact CD2-CD2 4.33Å; Y380-L403 HydrophobicContact CE2-CD2 4.21Å; Y384-L403 HydrophobicContact CD1-CD2 4.29Å; Y384-L403 HydrophobicContact CD2-CD1 4.43Å; Y384-L403 HydrophobicContact CD2-CD2 3.61Å; Y384-L403 HydrophobicContact CE1-CD2 4.34Å; Y384-L403 HydrophobicContact CE2-CD1 4.29Å; Y384-L403 HydrophobicContact CE2-CD2 3.68Å; Y384-L403 HydrophobicContact CG-CD2 3.91Å; C399-L403 PolarHBondContact O-N 2.83Å; S400-L403 PolarHBondContact O-N 3.43Å; H401-L403 VanDerWaalsContact C-N 3.34Å; L403-L406 CarbonylContact O-C 3.55Å; L403-L406 PolarHBondContact O-N 3.05Å; L403-W407 PolarHBondContact O-N 3.31Å; L403-W407 VanDerWaalsContact O-N 3.14Å; L403-P443 HydrophobicContact CB-CB 4.45Å; L403-P443 HydrophobicContact CD2-CB 4.29Å; L403-P443 HydrophobicContact CD2-CG 3.79Å
404Q86.7Confident74.6Confident11 Ų1140.6 Ų40.65%0.05123%0.227CC..Hα-helixtrans-65.9-41.2175.4-178.461.670.800112.3G357 Y358 S400 H401 T402 L406 W407 Y433 H435 A437G357-Q404 VanDerWaalsContact CA-CD 3.45Å; Y358-Q404 WeakPolarHBondContact O-CG 3.08Å; S400-Q404 PolarHBondContact O-N 3.01Å; H401-Q404 PolarHBondContact O-N 2.96Å; T402-Q404 VanDerWaalsContact C-N 3.29Å; T402-Q404 PolarHBondContact O-N 3.26Å; Q404-L406 PolarHBondContact O-N 2.92Å; Q404-W407 WeakPolarHBondContact O-CB 3.29Å; Q404-W407 PolarHBondContact O-N 2.83Å; Q404-Y433 HydrophobicContact CG-CD2 3.86Å; Q404-Y433 HydrophobicContact CG-CE2 4.16Å; Q404-H435 PolarHBondContact NE2-O 3.23Å; Q404-A437 HydrophobicContact CB-CB 4.34Å
405F83.1Confident75.8Confident6 Ų634.4 Ų34.43%0.02619%0.194CC..Hα-helixtrans-60.3-35175.2171.1-114000112.1S319 L320 M359 L373 V376 H401 T402S319-F405 WeakPolarHBondContact O-CE2 3.33Å; S319-F405 WeakPolarHBondContact O-CZ 3.42Å; L320-F405 HydrophobicContact CD2-CE1 4.28Å; L320-F405 HydrophobicContact CD2-CZ 4.09Å; M359-F405 HydrophobicContact CG-CB 4.2Å; L373-F405 HydrophobicContact CB-CZ 4.43Å; L373-F405 HydrophobicContact CD1-CE2 4.27Å; L373-F405 HydrophobicContact CD1-CZ 4.33Å; L373-F405 HydrophobicContact CD2-CD2 4.01Å; L373-F405 HydrophobicContact CD2-CE2 3.37Å; L373-F405 HydrophobicContact CD2-CZ 3.77Å; L373-F405 HydrophobicContact CG-CE2 4.33Å; L373-F405 HydrophobicContact CG-CZ 4.39Å; V376-F405 HydrophobicContact CG1-CB 4.02Å; V376-F405 HydrophobicContact CG1-CD1 3.76Å; V376-F405 HydrophobicContact CG1-CE1 4.45Å; V376-F405 HydrophobicContact CG1-CG 3.97Å; H401-F405 PolarHBondContact O-N 2.79Å; T402-F405 WeakPolarHBondContact O-CB 3.23Å; T402-F405 PolarHBondContact O-N 2.92Å
406L77.3Confident77Confident0 Ų031.7 Ų31.70%018%0.183CC..THydrogen-bonded Turntrans-97.915.1-177.8-60175.6000114.1L315 W377 Y380 T402 L403 Q404 F408 P443L315-L406 HydrophobicContact CD1-CD2 3.97Å; L315-L406 HydrophobicContact CD2-CB 4.12Å; L315-L406 HydrophobicContact CD2-CD2 4.27Å; L315-L406 WeakPolarHBondContact CD2-O 3.35Å; W377-L406 HydrophobicContact CE3-CD1 4.38Å; W377-L406 HydrophobicContact CE3-CD2 4.15Å; W377-L406 HydrophobicContact CZ3-CD1 3.91Å; W377-L406 HydrophobicContact CZ3-CD2 3.63Å; W377-L406 HydrophobicContact CZ3-CG 4.42Å; Y380-L406 HydrophobicContact CD1-CD1 3.55Å; Y380-L406 HydrophobicContact CD2-CD1 3.37Å; Y380-L406 HydrophobicContact CE1-CD1 3.77Å; Y380-L406 HydrophobicContact CE2-CD1 3.56Å; Y380-L406 HydrophobicContact CG-CD1 3.35Å; T402-L406 WeakPolarHBondContact O-CG 3.48Å; T402-L406 PolarHBondContact O-N 3.29Å; T402-L406 VanDerWaalsContact O-N 3.16Å; L403-L406 CarbonylContact O-C 3.55Å; L403-L406 PolarHBondContact O-N 3.05Å; Q404-L406 PolarHBondContact O-N 2.92Å; L406-F408 PolarHBondContact O-N 3Å; L406-P443 HydrophobicContact CB-CB 4.11Å; L406-P443 HydrophobicContact CB-CG 4.47Å; L406-P443 CarbonylContact O-C 3.51Å; L406-P443 WeakPolarHBondContact O-CB 3.24Å
407W78.6Confident78.3Confident6 Ų632.3 Ų32.32%0.02318%0.177CC..  trans-69.5127.3-177.6-163.1-110.9000111.2L403 Q404 E409 A437 L438 M441 P443L403-W407 PolarHBondContact O-N 3.31Å; L403-W407 VanDerWaalsContact O-N 3.14Å; Q404-W407 WeakPolarHBondContact O-CB 3.29Å; Q404-W407 PolarHBondContact O-N 2.83Å; W407-E409 VanDerWaalsContact C-N 3.3Å; W407-E409 PolarHBondContact NE1-OE2 3.11Å; W407-E409 PolarHBondContact O-N 3.16Å; W407-A437 HydrophobicContact CB-CB 4.45Å; W407-A437 VanDerWaalsContact CD2-CA 3.46Å; W407-A437 HydrophobicContact CD2-CB 3.7Å; W407-A437 VanDerWaalsContact CE3-CA 3.48Å; W407-A437 HydrophobicContact CE3-CB 3.33Å; W407-A437 HydrophobicContact CG-CB 4.17Å; W407-A437 HydrophobicContact CZ3-CB 3.81Å; W407-L438 HydrophobicContact CH2-CB 3.69Å; W407-L438 HydrophobicContact CH2-CG 4.17Å; W407-L438 HydrophobicContact CZ2-CB 4.04Å; W407-L438 HydrophobicContact CZ2-CD1 4.39Å; W407-L438 HydrophobicContact CZ2-CG 3.98Å; W407-M441 HydrophobicContact CH2-CB 4.01Å; W407-M441 HydrophobicContact CH2-CE 3.79Å; W407-M441 HydrophobicContact CZ2-CE 3.85Å; W407-P443 CarbonylContact C-O 3.53Å; W407-P443 WeakPolarHBondContact CA-O 3.33Å; W407-P443 HydrophobicContact CE3-CB 4.14Å
408F65.3Low79.5Confident79 Ų7929.8 Ų29.835%0.34616%0.16SC..SBendtrans-66.4-31-172.477.7-84.3000113.2G314 L406 G410 P443 H444G314-F408 VanDerWaalsContact O-CB 3.29Å; G314-F408 WeakPolarHBondContact O-CB 3.42Å; L406-F408 PolarHBondContact O-N 3Å; F408-G410 PolarHBondContact O-N 3.34Å; F408-P443 WeakPolarHBondContact CB-O 3.39Å; F408-P443 PolarHBondContact N-O 3.34Å; F408-H444 HydrophobicContact CB-CB 4.39Å
409E66.8Low80.2Confident86 Ų8632.8 Ų32.840%0.40217%0.17SC..SBendtrans-73.882.9173.2-59.1-179.7143.900108.5W407 H435W407-E409 VanDerWaalsContact C-N 3.3Å; W407-E409 PolarHBondContact NE1-OE2 3.11Å; W407-E409 PolarHBondContact O-N 3.16Å; E409-H435 HydrophobicContact CB-CB 3.83Å; E409-H435 PolarHBondContact O-CD2 3.45Å
410G61.1Low80.7Confident10 Ų1033.1 Ų33.110%0.10317%0.172CC..  trans-68.6-173.1175.200000114.6S316 F408 H435S316-G410 VanDerWaalsContact CB-CA 3.41Å; S316-G410 WeakPolarHBondContact OG-CA 3.3Å; F408-G410 PolarHBondContact O-N 3.34Å; G410-H435 PolarHBondContact O-CD2 2.62Å; G410-H435 VanDerWaalsContact O-CD2 3.28Å
411G67.9Low80.6Confident13 Ų1333.9 Ų33.913%0.13419%0.19CC..  trans157.6-155.7173.400000109.2F318F318-G411 VanDerWaalsContact CB-O 3.29Å; F318-G411 WeakPolarHBondContact CB-O 3.46Å; F318-G411 WeakPolarHBondContact CD1-O 3.4Å; F318-G411 WeakPolarHBondContact CD2-O 3.38Å; F318-G411 WeakPolarHBondContact CG-O 3.25Å
412Q73.3Confident80Confident107 Ų10736 Ų3650%0.522%0.217SC..  trans-63.2153.3176.2-65.1174.9-29.200111.4G330 L335 P434G330-Q412 CarbonylContact O-C 3.58Å; G330-Q412 WeakPolarHBondContact O-CA 3.49Å; L335-Q412 HydrophobicContact CD1-CB 3.91Å; L335-Q412 WeakPolarHBondContact CD1-O 3.4Å; Q412-P434 WeakPolarHBondContact O-CD 3.37Å
413I81.9Confident79.6Confident5 Ų544.4 Ų44.43%0.02626%0.262CS..BIsolated β-bridgetrans-126.1145.1173.1-170.7176.3000109.2L327 G330 W331 S332 C431 Y433L327-I413 HydrophobicContact CD2-CG2 4.37Å; G330-I413 PolarHBondContact O-N 3.46Å; W331-I413 CarbonylContact C-O 3.4Å; W331-I413 WeakPolarHBondContact CA-O 3.27Å; S332-I413 PolarHBondContact N-O 3.08Å; I413-C431 HydrophobicContact CD1-CB 4.2Å; I413-C431 HydrophobicContact CG1-CB 4.4Å; I413-Y433 HydrophobicContact CB-CE1 4.48Å; I413-Y433 HydrophobicContact CD1-CD1 4.45Å; I413-Y433 HydrophobicContact CD1-CE1 3.55Å; I413-Y433 HydrophobicContact CG1-CD1 4.26Å; I413-Y433 HydrophobicContact CG1-CE1 3.83Å
414G84.4Confident79.3Confident0 Ų048.7 Ų48.70%029%0.289CS..EExtended strand (participates in β ladder)trans-140.5131.6166.100000109.4A432G414-A432 PolarHBondContact N-O 3.22Å; G414-A432 PolarHBondContact O-N 3.28Å
415C90.1Very high79.2Confident16 Ų1651.1 Ų51.111%0.10831%0.305CS..EExtended strand (participates in β ladder)trans-125.3151.9-177.5-53.60000110.9M322 W331 V430 C431M322-C415 HydrophobicContact CE-CB 3.78Å; M322-C415 WeakPolarHBondContact CE-SG 3.39Å; W331-C415 HydrophobicContact CH2-CB 4.42Å; C415-V430 CarbonylContact C-O 3.58Å; C415-V430 WeakPolarHBondContact CA-O 3.33Å; C415-V430 WeakPolarHBondContact CB-O 3.46Å; C415-C431 HydrophobicContact CB-CB 4.1Å; C415-C431 WeakPolarHBondContact CB-SG 3.36Å; C415-C431 WeakPolarHBondContact SG-CB 2.99Å; C415-C431 CovalentContact SG-SG 2.05Å; C415-C431 PolarHBondContact SG-SG 3.29Å
416A89.5Confident79.5Confident18 Ų1854.3 Ų54.315%0.14932%0.32CS..EExtended strand (participates in β ladder)trans-140.6164.4173.900000109.9A339 S340 V430A339-A416 HydrophobicContact CB-CB 4.03Å; S340-A416 VanDerWaalsContact N-CB 3.28Å; A416-V430 PolarHBondContact N-O 3.35Å; A416-V430 PolarHBondContact O-N 3.34Å
417R89.4Confident80.1Confident84 Ų8456 Ų5632%0.31733%0.327SS..EExtended strand (participates in β ladder)trans-135.3139.4175.5-179.4-178.9-62.3159.2-1.9109.6M367 L428 T429M367-R417 PolarHBondContact O-NH1 2.85Å; M367-R417 PolarHBondContact O-NH2 1.96Å; R417-L428 CarbonylContact C-O 3.59Å; R417-L428 VanDerWaalsContact CA-O 3.24Å; R417-L428 WeakPolarHBondContact CA-O 3.34Å; R417-T429 PolarHBondContact NE-OG1 3.24Å; R417-T429 VanDerWaalsContact NE-OG1 3.14Å
418S90.9Very high80.7Confident23 Ų2355.8 Ų55.816%0.16133%0.326CS..EExtended strand (participates in β ladder)trans-121148.7171.2-169.50000110.6A343 L428A343-S418 VanDerWaalsContact C-CB 3.47Å; A343-S418 WeakPolarHBondContact O-CB 3.43Å; S418-L428 PolarHBondContact N-O 2.8Å; S418-L428 PolarHBondContact O-N 2.99Å
419E91.6Very high81.9Confident121 Ų12152.6 Ų52.657%0.56531%0.312SS*.EExtended strand (participates in β ladder)trans-96.4113.6167-175.5175.7163.300108.2T425 Y427E419-T425 HydrophobicContact CG-CG2 3.59Å; E419-T425 VanDerWaalsContact OE1-CG2 3.23Å; E419-T425 WeakPolarHBondContact OE1-CG2 3.19Å; E419-Y427 HydrophobicContact CB-CD1 4.23Å; E419-Y427 HydrophobicContact CB-CE1 4.06Å; E419-Y427 HydrophobicContact CG-CD1 4.25Å; E419-Y427 HydrophobicContact CG-CE1 3.78Å
420C88.8Confident83Confident6 Ų648.5 Ų48.54%0.04129%0.293CS..EExtended strand (participates in β ladder)trans-96.7116.4-175.6-62.50000109.8C346 Q426C346-C420 WeakPolarHBondContact CA-SG 3.48Å; C346-C420 HydrophobicContact CB-CB 3.65Å; C346-C420 WeakPolarHBondContact CB-SG 3.38Å; C346-C420 WeakPolarHBondContact SG-CA 3.26Å; C346-C420 WeakPolarHBondContact SG-CB 3.44Å; C346-C420 CovalentContact SG-SG 2.04Å; C346-C420 PolarHBondContact SG-SG 2.95Å; C420-Q426 HydrophobicContact CB-CB 4.27Å; C420-Q426 WeakPolarHBondContact CB-O 3.38Å; C420-Q426 PolarHBondContact N-O 3Å; C420-Q426 PolarHBondContact O-N 3.06Å; C420-Q426 VanDerWaalsContact O-N 3.16Å
421G77.7Confident84.4Confident82 Ų8248 Ų4885%0.84529%0.288SS*.  trans-76.1143178.200000112.9
422G72.1Confident85.5Confident65 Ų6547.4 Ų47.467%0.6728%0.282SS*.SBendtrans-176.9-156.8178.600000110.2T424G422-T424 PolarHBondContact O-N 3.23Å
423N71.4Confident86.2Confident180 Ų18043.1 Ų43.196%0.96326%0.262SS*.SBendtrans-68.1-24.5173.3-72.4-14.8000112.8
424T77.1Confident86.2Confident105 Ų10545 Ų4564%0.64427%0.274SS*.SBendtrans-134.5131.8174.150.10000108.2G422 Q426G422-T424 PolarHBondContact O-N 3.23Å; T424-Q426 PolarHBondContact O-N 3.4Å
425T84.1Confident86Confident61 Ų6148.8 Ų48.837%0.37429%0.292SS..  trans-59.5127175.8-570000110.4E419 Y427E419-T425 HydrophobicContact CG-CG2 3.59Å; E419-T425 VanDerWaalsContact OE1-CG2 3.23Å; E419-T425 WeakPolarHBondContact OE1-CG2 3.19Å; T425-Y427 HydrophobicContact CG2-CE1 4.4Å; T425-Y427 HydrophobicContact CG2-CE2 3.83Å
426Q89.1Confident85.7Confident73 Ų7351.9 Ų51.934%0.34130%0.301SS..EExtended strand (participates in β ladder)trans-119.9132.8177.9-176.9-179.533.700108.9S362 C420 T424S362-Q426 VanDerWaalsContact OG-CD 3.26Å; S362-Q426 WeakPolarHBondContact OG-CG 3.18Å; S362-Q426 PolarHBondContact OG-NE2 2.74Å; C420-Q426 HydrophobicContact CB-CB 4.27Å; C420-Q426 WeakPolarHBondContact CB-O 3.38Å; C420-Q426 PolarHBondContact N-O 3Å; C420-Q426 PolarHBondContact O-N 3.06Å; C420-Q426 VanDerWaalsContact O-N 3.16Å; T424-Q426 PolarHBondContact O-N 3.4Å
427Y89.9Confident85.2Confident37 Ų3751.9 Ų51.915%0.14530%0.301CS..EExtended strand (participates in β ladder)trans-101.4126.5173.5-62.2-83.6000108.8S362 S363 Q366 E419 T425S362-Y427 WeakPolarHBondContact CA-O 3.42Å; S363-Y427 PolarHBondContact N-O 3.32Å; S363-Y427 PolarHBondContact O-N 3.21Å; Q366-Y427 HydrophobicContact CB-CD1 4.23Å; Q366-Y427 HydrophobicContact CB-CD2 4.27Å; Q366-Y427 HydrophobicContact CB-CE1 4Å; Q366-Y427 HydrophobicContact CB-CE2 4.03Å; Q366-Y427 HydrophobicContact CB-CG 4.35Å; Q366-Y427 HydrophobicContact CG-CD1 4.45Å; Q366-Y427 HydrophobicContact CG-CE1 4.37Å; E419-Y427 HydrophobicContact CB-CD1 4.23Å; E419-Y427 HydrophobicContact CB-CE1 4.06Å; E419-Y427 HydrophobicContact CG-CD1 4.25Å; E419-Y427 HydrophobicContact CG-CE1 3.78Å; T425-Y427 HydrophobicContact CG2-CE1 4.4Å; T425-Y427 HydrophobicContact CG2-CE2 3.83Å
428L91.4Very high84.5Confident1 Ų152 Ų521%0.00531%0.308CS..EExtended strand (participates in β ladder)trans-111.9115.4178.5-164.970.2000108.9K347 T348 I360 R417 S418 V430K347-L428 WeakPolarHBondContact O-CD2 3.41Å; T348-L428 HydrophobicContact CG2-CD1 4.1Å; I360-L428 HydrophobicContact CG2-CD1 3.49Å; I360-L428 VanDerWaalsContact CG2-CD1 3.49Å; I360-L428 HydrophobicContact CG2-CD2 4.39Å; I360-L428 HydrophobicContact CG2-CG 4.03Å; R417-L428 CarbonylContact C-O 3.59Å; R417-L428 VanDerWaalsContact CA-O 3.24Å; R417-L428 WeakPolarHBondContact CA-O 3.34Å; S418-L428 PolarHBondContact N-O 2.8Å; S418-L428 PolarHBondContact O-N 2.99Å; L428-V430 HydrophobicContact CD2-CG2 4.34Å; L428-V430 HydrophobicContact CG-CG2 4.24Å
429T90.7Very high83.4Confident11 Ų1156 Ų567%0.06733%0.332CS..EExtended strand (participates in β ladder)trans-101.5124.2173.5-57.70000108.7H361 V372 R417H361-T429 PolarHBondContact N-O 2.83Å; H361-T429 PolarHBondContact O-N 3.16Å; V372-T429 HydrophobicContact CG1-CG2 4.18Å; R417-T429 PolarHBondContact NE-OG1 3.24Å; R417-T429 VanDerWaalsContact NE-OG1 3.14Å
430V90.9Very high82.1Confident0 Ų057.2 Ų57.20%034%0.343CS..EExtended strand (participates in β ladder)trans-119.8132179.1-177.90000108.9A339 I342 A343 Y358 M359 I360 C415 A416 L428A339-V430 HydrophobicContact CB-CB 4.31Å; A339-V430 HydrophobicContact CB-CG1 4.07Å; I342-V430 HydrophobicContact CB-CG1 4.24Å; I342-V430 HydrophobicContact CG2-CG1 4.07Å; I342-V430 HydrophobicContact CG2-CG2 4.18Å; A343-V430 HydrophobicContact CB-CB 4.26Å; A343-V430 HydrophobicContact CB-CG2 3.76Å; Y358-V430 HydrophobicContact CD1-CG1 4.13Å; M359-V430 WeakPolarHBondContact O-CA 3.48Å; I360-V430 HydrophobicContact CG1-CG1 4.37Å; I360-V430 HydrophobicContact CG1-CG2 4.28Å; I360-V430 HydrophobicContact CG2-CG2 4.35Å; C415-V430 CarbonylContact C-O 3.58Å; C415-V430 WeakPolarHBondContact CA-O 3.33Å; C415-V430 WeakPolarHBondContact CB-O 3.46Å; A416-V430 PolarHBondContact N-O 3.35Å; A416-V430 PolarHBondContact O-N 3.34Å; L428-V430 HydrophobicContact CD2-CG2 4.34Å; L428-V430 HydrophobicContact CG-CG2 4.24Å
431C90.6Very high81.1Confident0 Ų060.7 Ų60.70%036%0.359CS..EExtended strand (participates in β ladder)trans-119.1130.3169.2-70.30000109.7Y358 M359 I413 C415 Y433Y358-C431 WeakPolarHBondContact CA-O 3.25Å; M359-C431 HydrophobicContact CB-CB 4.45Å; M359-C431 HydrophobicContact CE-CB 4.05Å; M359-C431 PolarHBondContact N-O 3.49Å; M359-C431 PolarHBondContact O-N 3.38Å; I413-C431 HydrophobicContact CD1-CB 4.2Å; I413-C431 HydrophobicContact CG1-CB 4.4Å; C415-C431 HydrophobicContact CB-CB 4.1Å; C415-C431 WeakPolarHBondContact CB-SG 3.36Å; C415-C431 WeakPolarHBondContact SG-CB 2.99Å; C415-C431 CovalentContact SG-SG 2.05Å; C415-C431 PolarHBondContact SG-SG 3.29Å; C431-Y433 HydrophobicContact CB-CE2 3.71Å; C431-Y433 WeakPolarHBondContact O-CE2 3.07Å
432A91Very high80.6Confident0 Ų061.6 Ų61.60%034%0.338CS..EExtended strand (participates in β ladder)trans-101.714117700000110.8L335 A339 G357 Y358 G414L335-A432 HydrophobicContact CB-CB 4.11Å; L335-A432 HydrophobicContact CD2-CB 4.27Å; L335-A432 WeakPolarHBondContact O-CB 3.19Å; A339-A432 HydrophobicContact CB-CB 4.1Å; G357-A432 CarbonylContact O-C 3.59Å; G357-A432 WeakPolarHBondContact O-CA 2.95Å; Y358-A432 HydrophobicContact CD1-CB 3.87Å; Y358-A432 HydrophobicContact CE1-CB 3.53Å; G414-A432 PolarHBondContact N-O 3.22Å; G414-A432 PolarHBondContact O-N 3.28Å
433Y88Confident80.3Confident18 Ų1858.6 Ų58.67%0.07131%0.306CS..EExtended strand (participates in β ladder)trans-132.1147.9-176.9-56-92.3000110.2L356 G357 M359 Q404 I413 C431 H435L356-Y433 WeakPolarHBondContact CB-O 3.34Å; L356-Y433 WeakPolarHBondContact CD2-O 3.47Å; G357-Y433 PolarHBondContact N-O 3.1Å; G357-Y433 PolarHBondContact O-N 3.31Å; M359-Y433 HydrophobicContact CB-CE2 3.84Å; Q404-Y433 HydrophobicContact CG-CD2 3.86Å; Q404-Y433 HydrophobicContact CG-CE2 4.16Å; I413-Y433 HydrophobicContact CB-CE1 4.48Å; I413-Y433 HydrophobicContact CD1-CD1 4.45Å; I413-Y433 HydrophobicContact CD1-CE1 3.55Å; I413-Y433 HydrophobicContact CG1-CD1 4.26Å; I413-Y433 HydrophobicContact CG1-CE1 3.83Å; C431-Y433 HydrophobicContact CB-CE2 3.71Å; C431-Y433 WeakPolarHBondContact O-CE2 3.07Å; Y433-H435 PolarHBondContact O-N 3.13Å
434P82.3Confident79.9Confident45 Ų4550.1 Ų50.129%0.29226%0.261SS..SBendtrans-66.5-24.6-179.924.8-33.6000113.5Q412Q412-P434 WeakPolarHBondContact O-CD 3.37Å
435H79.3Confident78.8Confident79 Ų7948.5 Ų48.537%0.36625%0.251SS..SBendtrans-119.5128.5-176.8-58.3-70.9000111.1Q404 E409 G410 Y433Q404-H435 PolarHBondContact NE2-O 3.23Å; E409-H435 HydrophobicContact CB-CB 3.83Å; E409-H435 PolarHBondContact O-CD2 3.45Å; G410-H435 PolarHBondContact O-CD2 2.62Å; G410-H435 VanDerWaalsContact O-CD2 3.28Å; Y433-H435 PolarHBondContact O-N 3.13Å
436R84.7Confident77.2Confident81 Ų8148.4 Ų48.431%0.30625%0.247SC..PPolyproline II helixtrans-82.4134.3175.8175.9178.1-74.9-157.6-10.7111.1P351 T352 D354 L356P351-R436 PolarHBondContact O-NH2 3.49Å; T352-R436 PolarHBondContact O-NH1 3.02Å; D354-R436 PolarHBondContact O-NH1 3.33Å; D354-R436 PolarHBondContact O-NH2 2.94Å; L356-R436 PolarHBondContact O-NE 3.33Å; L356-R436 PolarHBondContact O-NH2 3.34Å
437A78.4Confident74.8Confident17 Ų1746 Ų4614%0.1424%0.24CC..PPolyproline II helixtrans-63.7132.6171.700000112.1Q404 W407Q404-A437 HydrophobicContact CB-CB 4.34Å; W407-A437 HydrophobicContact CB-CB 4.45Å; W407-A437 VanDerWaalsContact CD2-CA 3.46Å; W407-A437 HydrophobicContact CD2-CB 3.7Å; W407-A437 VanDerWaalsContact CE3-CA 3.48Å; W407-A437 HydrophobicContact CE3-CB 3.33Å; W407-A437 HydrophobicContact CG-CB 4.17Å; W407-A437 HydrophobicContact CZ3-CB 3.81Å
438L75.2Confident72.2Confident88 Ų8848.9 Ų48.946%0.46126%0.263SS..PPolyproline II helixtrans-88.1124.7178.6-62175.7000110.1W407 N440 M441W407-L438 HydrophobicContact CH2-CB 3.69Å; W407-L438 HydrophobicContact CH2-CG 4.17Å; W407-L438 HydrophobicContact CZ2-CB 4.04Å; W407-L438 HydrophobicContact CZ2-CD1 4.39Å; W407-L438 HydrophobicContact CZ2-CG 3.98Å; L438-N440 PolarHBondContact O-N 3.48Å; L438-M441 HydrophobicContact CB-CB 4.49Å; L438-M441 HydrophobicContact CB-CE 4.27Å; L438-M441 HydrophobicContact CB-CG 4.34Å; L438-M441 HydrophobicContact CD1-CE 3.55Å; L438-M441 HydrophobicContact CD1-SD 4.3Å; L438-M441 HydrophobicContact CG-CE 4.36Å; L438-M441 PolarHBondContact O-N 3.33Å; L438-M441 VanDerWaalsContact O-N 3.15Å
439P66.7Low69.6Low105 Ų10553.5 Ų53.568%0.68229%0.293SS*.THydrogen-bonded Turntrans-61.6-16.3-171.8-25.733000116.6H389H389-P439 PolarHBondContact NE2-O 3.15Å; H389-P439 VanDerWaalsContact NE2-O 3.14Å
440N64.5Low67.2Low148 Ų14856.6 Ų56.679%0.79131%0.309SS*.THydrogen-bonded Turntrans-114.913.8-175.7-62.6-40.9000112.8H389 L438H389-N440 VanDerWaalsContact CD2-C 3.45Å; H389-N440 VanDerWaalsContact NE2-CA 3.26Å; H389-N440 WeakPolarHBondContact NE2-CA 3.47Å; L438-N440 PolarHBondContact O-N 3.48Å
441M67.6Low65.3Low78 Ų7860.6 Ų60.638%0.38434%0.335SS..SBendtrans-126.6145173.2-57.3-158.2-44.800111.7H389 W407 L438H389-M441 PolarHBondContact CE1-O 2.9Å; H389-M441 PolarHBondContact NE2-N 3.37Å; H389-M441 PolarHBondContact NE2-O 2.81Å; W407-M441 HydrophobicContact CH2-CB 4.01Å; W407-M441 HydrophobicContact CH2-CE 3.79Å; W407-M441 HydrophobicContact CZ2-CE 3.85Å; L438-M441 HydrophobicContact CB-CB 4.49Å; L438-M441 HydrophobicContact CB-CE 4.27Å; L438-M441 HydrophobicContact CB-CG 4.34Å; L438-M441 HydrophobicContact CD1-CE 3.55Å; L438-M441 HydrophobicContact CD1-SD 4.3Å; L438-M441 HydrophobicContact CG-CE 4.36Å; L438-M441 PolarHBondContact O-N 3.33Å; L438-M441 VanDerWaalsContact O-N 3.15Å
442R67.8Low63.6Low102 Ų10262.2 Ų62.239%0.38535%0.345SS..  trans-59.3139.9175-62.4179.7174.6153.2-1.6109.8Y386 L387 H389 H444Y386-R442 HydrophobicContact CE2-CB 4.25Å; Y386-R442 HydrophobicContact CE2-CG 4.48Å; Y386-R442 PolarHBondContact O-NE 3.33Å; Y386-R442 PolarHBondContact O-NH2 3.14Å; L387-R442 PolarHBondContact O-NH2 2.85Å; H389-R442 HydrophobicContact CB-CG 4.15Å; R442-H444 PolarHBondContact O-N 3.03Å
443P65.7Low62.1Low1 Ų163 Ų631%0.00635%0.35CS..SBendtrans-65.6-25.6-174.828.3-36.3000112.3Y380 Y384 L403 L406 W407 F408Y380-P443 HydrophobicContact CE2-CG 4.28Å; Y384-P443 HydrophobicContact CE1-CG 4.36Å; Y384-P443 VanDerWaalsContact OH-CD 3.27Å; Y384-P443 WeakPolarHBondContact OH-CD 3.47Å; L403-P443 HydrophobicContact CB-CB 4.45Å; L403-P443 HydrophobicContact CD2-CB 4.29Å; L403-P443 HydrophobicContact CD2-CG 3.79Å; L406-P443 HydrophobicContact CB-CB 4.11Å; L406-P443 HydrophobicContact CB-CG 4.47Å; L406-P443 CarbonylContact O-C 3.51Å; L406-P443 WeakPolarHBondContact O-CB 3.24Å; W407-P443 CarbonylContact C-O 3.53Å; W407-P443 WeakPolarHBondContact CA-O 3.33Å; W407-P443 HydrophobicContact CE3-CB 4.14Å; F408-P443 WeakPolarHBondContact CB-O 3.39Å; F408-P443 PolarHBondContact N-O 3.34Å
444H63.8Low61Low3 Ų364.8 Ų64.81%0.01437%0.365CS..SBendtrans-149.6170.9175.252.2-97.7000110.2V312 Y380 Y386 F408 R442V312-H444 HydrophobicContact CG1-CB 4.03Å; V312-H444 VanDerWaalsContact CG1-CD2 3.44Å; V312-H444 WeakPolarHBondContact CG1-CD2 3.36Å; V312-H444 VanDerWaalsContact CG1-CG 3.4Å; Y380-H444 AromaticContact CZ-CE1 3.8Å; Y380-H444 PolarHBondContact OH-CE1 2.94Å; Y380-H444 PolarHBondContact OH-NE2 2.75Å; Y386-H444 AromaticContact CD2-NE2 3.92Å; Y386-H444 AromaticContact CE2-CD2 3.76Å; Y386-H444 AromaticContact CE2-NE2 3.69Å; Y386-H444 WeakPolarHBondContact CE2-O 3.48Å; Y386-H444 PolarHBondContact OH-O 2.7Å; Y386-H444 VanDerWaalsContact OH-O 3.14Å; F408-H444 HydrophobicContact CB-CB 4.39Å; R442-H444 PolarHBondContact O-N 3.03Å
445T52.9Low59.9Low70 Ų7066.7 Ų66.743%0.42937%0.372SS..  trans-112.5103.2-173.5-610000111.7I313 A447 L455I313-T445 WeakPolarHBondContact CB-O 3.26Å; I313-T445 WeakPolarHBondContact CG2-O 3.44Å; I313-T445 CarbonylContact O-C 3.56Å; I313-T445 PolarHBondContact O-N 2.78Å; T445-A447 HydrophobicContact CG2-CB 4.03Å; T445-A447 PolarHBondContact O-N 3.3Å; T445-L455 HydrophobicContact CG2-CD1 3.97Å
446I49.9Very low59.2Low60 Ų6064.2 Ų64.231%0.30836%0.364SS..  trans-76.3106163-57176.7000108.7I313 Y386 P448I313-I446 HydrophobicContact CD1-CG2 4.3Å; Y386-I446 HydrophobicContact CD1-CD1 3.82Å; Y386-I446 HydrophobicContact CD2-CD1 3.74Å; Y386-I446 HydrophobicContact CD2-CG1 4.37Å; Y386-I446 HydrophobicContact CE1-CB 3.71Å; Y386-I446 HydrophobicContact CE1-CD1 3.68Å; Y386-I446 HydrophobicContact CE1-CG1 3.89Å; Y386-I446 HydrophobicContact CE2-CB 4.33Å; Y386-I446 HydrophobicContact CE2-CD1 3.59Å; Y386-I446 HydrophobicContact CE2-CG1 3.7Å; Y386-I446 HydrophobicContact CG-CD1 3.88Å; Y386-I446 VanDerWaalsContact CZ-CG1 3.45Å; Y386-I446 WeakPolarHBondContact OH-CB 3.43Å; Y386-I446 PolarHBondContact OH-N 3.35Å; I446-P448 VanDerWaalsContact C-CD 3.49Å; I446-P448 HydrophobicContact CG2-CG 3.99Å
447A39.3Very low58Low23 Ų2362.2 Ų62.219%0.1937%0.368CS..  trans-125.568.117900000113.4T445 L450 L455T445-A447 HydrophobicContact CG2-CB 4.03Å; T445-A447 PolarHBondContact O-N 3.3Å; A447-L450 HydrophobicContact CB-CD1 3.93Å; A447-L450 HydrophobicContact CB-CG 4.45Å; A447-L450 WeakPolarHBondContact O-CB 3.32Å; A447-L450 WeakPolarHBondContact O-CG 3.29Å; A447-L450 PolarHBondContact O-N 3.07Å; A447-L455 HydrophobicContact CB-CD1 4.28Å
448P36Very low57.4Low97 Ų9764 Ų6463%0.6338%0.377SS*.THydrogen-bonded Turntrans-61.1139.2170.3-17.731.2000110.4I446I446-P448 VanDerWaalsContact C-CD 3.49Å; I446-P448 HydrophobicContact CG2-CG 3.99Å
449P36Very low56.6Low97 Ų9763 Ų6363%0.6338%0.382SS*.THydrogen-bonded Turncis-96199.639.1-36.6000114.1
450L41.7Very low56.7Low76 Ų7660.2 Ų60.240%0.39836%0.359SS..SBendtrans-63.1135.4-176.2-58.8177.8000110.9A447 S454 L455A447-L450 HydrophobicContact CB-CD1 3.93Å; A447-L450 HydrophobicContact CB-CG 4.45Å; A447-L450 WeakPolarHBondContact O-CB 3.32Å; A447-L450 WeakPolarHBondContact O-CG 3.29Å; A447-L450 PolarHBondContact O-N 3.07Å; L450-S454 VanDerWaalsContact CB-OG 3.27Å; L450-S454 WeakPolarHBondContact CB-OG 3.38Å; L450-L455 HydrophobicContact CD1-CD1 4.44Å; L450-L455 HydrophobicContact CD1-CD2 3.94Å; L450-L455 HydrophobicContact CD1-CG 4.24Å
451P50.3Low56.7Low85 Ų8556.2 Ų56.255%0.55234%0.341SS*.PPolyproline II helixtrans-56.3153.2174-24.433.6000112S454P451-S454 WeakPolarHBondContact O-CB 3.49Å; P451-S454 PolarHBondContact O-N 2.69Å; P451-S454 VanDerWaalsContact O-N 3.08Å; P451-S454 PolarHBondContact O-OG 3.48Å
452V53.8Low57Low34 Ų3457.9 Ų57.921%0.20634%0.343CS..THydrogen-bonded Turntrans-54.9144.4171.6-173.50000109.8S454 D466V452-S454 PolarHBondContact O-N 3.08Å; V452-S454 VanDerWaalsContact O-N 3.12Å; V452-D466 HydrophobicContact CG1-CB 3.56Å; V452-D466 WeakPolarHBondContact CG1-O 3.28Å
453C60.9Low57.1Low16 Ų1656.2 Ų56.211%0.10835%0.347CS..THydrogen-bonded Turntrans64.13.6-175-58.50000116.4L455 C456 C463C453-L455 PolarHBondContact O-N 3.17Å; C453-L455 VanDerWaalsContact O-N 3.08Å; C453-C456 VanDerWaalsContact CA-SG 3.53Å; C453-C456 WeakPolarHBondContact CB-SG 3.47Å; C453-C456 WeakPolarHBondContact O-CB 3.46Å; C453-C456 PolarHBondContact O-N 3.43Å; C453-C456 PolarHBondContact O-SG 2.9Å; C453-C463 HydrophobicContact CB-CB 3.31Å; C453-C463 WeakPolarHBondContact CB-SG 3.15Å; C453-C463 VanDerWaalsContact SG-CA 3.52Å; C453-C463 WeakPolarHBondContact SG-CB 3.36Å; C453-C463 CovalentContact SG-SG 2.03Å; C453-C463 PolarHBondContact SG-SG 3.14Å
454S64.1Low57.2Low55 Ų5560.7 Ų60.739%0.38536%0.363SS..THydrogen-bonded Turntrans-60.7-22.2177.865.90000113.7L450 P451 V452L450-S454 VanDerWaalsContact CB-OG 3.27Å; L450-S454 WeakPolarHBondContact CB-OG 3.38Å; P451-S454 WeakPolarHBondContact O-CB 3.49Å; P451-S454 PolarHBondContact O-N 2.69Å; P451-S454 VanDerWaalsContact O-N 3.08Å; P451-S454 PolarHBondContact O-OG 3.48Å; V452-S454 PolarHBondContact O-N 3.08Å; V452-S454 VanDerWaalsContact O-N 3.12Å
455L60Low57.2Low85 Ų8565.2 Ų65.245%0.44539%0.387SS..THydrogen-bonded Turntrans-101.413.6179.6-60.2179000112.4T445 A447 L450 C453 G457T445-L455 HydrophobicContact CG2-CD1 3.97Å; A447-L455 HydrophobicContact CB-CD1 4.28Å; L450-L455 HydrophobicContact CD1-CD1 4.44Å; L450-L455 HydrophobicContact CD1-CD2 3.94Å; L450-L455 HydrophobicContact CD1-CG 4.24Å; C453-L455 PolarHBondContact O-N 3.17Å; C453-L455 VanDerWaalsContact O-N 3.08Å; L455-G457 PolarHBondContact O-N 3.44Å; L455-G457 VanDerWaalsContact O-N 3.15Å
456C64Low57.7Low28 Ų2864.7 Ų64.719%0.18938%0.382CS..  trans-60122.5177.4-71.40000110.9C453 F460 C468C453-C456 VanDerWaalsContact CA-SG 3.53Å; C453-C456 WeakPolarHBondContact CB-SG 3.47Å; C453-C456 WeakPolarHBondContact O-CB 3.46Å; C453-C456 PolarHBondContact O-N 3.43Å; C453-C456 PolarHBondContact O-SG 2.9Å; C456-F460 WeakPolarHBondContact CB-O 3.49Å; C456-C468 WeakPolarHBondContact CA-SG 3.39Å; C456-C468 HydrophobicContact CB-CB 3.83Å; C456-C468 WeakPolarHBondContact CB-SG 3.41Å; C456-C468 WeakPolarHBondContact SG-CA 3.42Å; C456-C468 WeakPolarHBondContact SG-CB 3.34Å; C456-C468 CovalentContact SG-SG 2.04Å; C456-C468 PolarHBondContact SG-SG 2.72Å
457G59.6Low58.4Low39 Ų3962.2 Ų62.240%0.40237%0.37SS..  trans-62.8158.1173.400000110.6L455 A459 F460L455-G457 PolarHBondContact O-N 3.44Å; L455-G457 VanDerWaalsContact O-N 3.15Å; G457-A459 PolarHBondContact O-N 2.9Å; G457-F460 CarbonylContact O-C 3.44Å; G457-F460 PolarHBondContact O-N 2.98Å
458T64.8Low59.7Low53 Ų5361.7 Ų61.733%0.32536%0.364SS..THydrogen-bonded Turntrans-70.9-18.3-174.8610000114.7F460 P461 K491T458-F460 VanDerWaalsContact C-N 3.31Å; T458-P461 WeakPolarHBondContact O-CD 3.32Å; T458-K491 VanDerWaalsContact CB-O 3.24Å; T458-K491 WeakPolarHBondContact CB-O 3.48Å; T458-K491 HydrophobicContact CG2-CB 3.68Å; T458-K491 WeakPolarHBondContact CG2-O 3.45Å; T458-K491 WeakPolarHBondContact OG1-CB 3.26Å; T458-K491 PolarHBondContact OG1-O 3.03Å
459A60.1Low61.4Low67 Ų6757.2 Ų57.255%0.55434%0.335SS*.THydrogen-bonded Turntrans-71.8-24.6169.300000112.7G457 P461G457-A459 PolarHBondContact O-N 2.9Å; A459-P461 VanDerWaalsContact C-CD 3.47Å
460F67Low62.9Low48 Ų4855.2 Ų55.221%0.21132%0.319CS..SBendtrans-131.257.1-179.5-58.1-80.5000110.7F318 C456 G457 T458 R462 C468 C469 I470F318-F460 HydrophobicContact CE2-CD1 4.12Å; F318-F460 AromaticContact CE2-CE1 3.65Å; F318-F460 HydrophobicContact CE2-CE1 3.65Å; F318-F460 HydrophobicContact CZ-CE1 4.34Å; C456-F460 WeakPolarHBondContact CB-O 3.49Å; G457-F460 CarbonylContact O-C 3.44Å; G457-F460 PolarHBondContact O-N 2.98Å; T458-F460 VanDerWaalsContact C-N 3.31Å; F460-R462 VanDerWaalsContact C-N 3.27Å; F460-R462 PolarHBondContact O-N 3.41Å; F460-C468 HydrophobicContact CB-CB 3.97Å; F460-C469 CarbonylContact C-O 3.58Å; F460-C469 VanDerWaalsContact CA-O 3.26Å; F460-C469 WeakPolarHBondContact CA-O 3.26Å; F460-C469 PolarHBondContact O-N 3.04Å; F460-I470 HydrophobicContact CD1-CD1 4.27Å; F460-I470 HydrophobicContact CD1-CG1 3.44Å; F460-I470 VanDerWaalsContact CD1-CG1 3.44Å; F460-I470 HydrophobicContact CE1-CD1 3.75Å; F460-I470 HydrophobicContact CE1-CG1 3.44Å; F460-I470 VanDerWaalsContact CE1-CG1 3.44Å
461P66.3Low63.7Low63 Ų6353.3 Ų53.341%0.40931%0.309SS..  trans-76.3-13.3-16433.2-36.8000113.4T458 A459T458-P461 WeakPolarHBondContact O-CD 3.32Å; A459-P461 VanDerWaalsContact C-CD 3.47Å
462R72.5Confident63.9Low113 Ų11352.6 Ų52.643%0.42630%0.304SS..EExtended strand (participates in β ladder)trans-88.7127.8-177-69.3-159.8173.7-160.3-3.3110.3F460 C468 C469 D471F460-R462 VanDerWaalsContact C-N 3.27Å; F460-R462 PolarHBondContact O-N 3.41Å; R462-C468 CarbonylContact O-C 3.52Å; R462-C469 HydrophobicContact CB-CB 4.42Å; R462-C469 PolarHBondContact N-O 2.84Å; R462-C469 VanDerWaalsContact N-O 3.11Å; R462-C469 WeakPolarHBondContact O-CB 3.34Å; R462-C469 PolarHBondContact O-N 3.37Å; R462-D471 IonicContact CZ-OD1 2.73Å; R462-D471 IonicContact CZ-OD2 3.56Å; R462-D471 IonicContact NE-OD1 3.26Å; R462-D471 PolarHBondContact NE-OD1 3.12Å; R462-D471 IonicContact NE-OD2 2.76Å; R462-D471 PolarHBondContact NE-OD2 2.93Å; R462-D471 IonicContact NH1-OD1 3.84Å; R462-D471 IonicContact NH2-OD1 2.81Å; R462-D471 PolarHBondContact NH2-OD1 3.35Å; R462-D471 IonicContact NH2-OD2 2.84Å; R462-D471 PolarHBondContact NH2-OD2 2.04Å
463C71.1Confident63.7Low68 Ų6856.3 Ų56.346%0.45933%0.327SS..EExtended strand (participates in β ladder)trans-82.8122.6165.5-167.60000109.5C453 L467C453-C463 HydrophobicContact CB-CB 3.31Å; C453-C463 WeakPolarHBondContact CB-SG 3.15Å; C453-C463 VanDerWaalsContact SG-CA 3.52Å; C453-C463 WeakPolarHBondContact SG-CB 3.36Å; C453-C463 CovalentContact SG-SG 2.03Å; C453-C463 PolarHBondContact SG-SG 3.14Å; C463-L467 CarbonylContact C-O 3.58Å; C463-L467 WeakPolarHBondContact CA-O 3.3Å
464R66.7Low63Low94 Ų9460.4 Ų60.436%0.35535%0.352SS..EExtended strand (participates in β ladder)trans-140.2127.9171.5-178.6-179.969.1168.15.1108.4C317 D466 L467 C469C317-R464 PolarHBondContact SG-NE 2.75Å; C317-R464 VanDerWaalsContact SG-NE 3.43Å; C317-R464 PolarHBondContact SG-NH2 2.86Å; R464-D466 PolarHBondContact O-N 3.42Å; R464-L467 PolarHBondContact N-O 3.09Å; R464-L467 WeakPolarHBondContact O-CB 3.46Å; R464-L467 PolarHBondContact O-N 2.98Å; R464-C469 HydrophobicContact CB-CB 4.49Å
465D63.4Low61.9Low98 Ų9861.9 Ų61.952%0.52436%0.358SS..THydrogen-bonded Turntrans50.743.6-178.6-53.7-31.8000112.7K321 L467K321-D465 IonicContact NZ-OD2 3.27Å; K321-D465 PolarHBondContact NZ-OD2 2.72Å; D465-L467 WeakPolarHBondContact O-CG 3.46Å; D465-L467 PolarHBondContact O-N 3.5Å
466D64.3Low60.6Low59 Ų5962 Ų6232%0.31637%0.371SS..THydrogen-bonded Turntrans66.114.1-177.6-68.9-22000115.6V452 R464V452-D466 HydrophobicContact CG1-CB 3.56Å; V452-D466 WeakPolarHBondContact CG1-O 3.28Å; R464-D466 PolarHBondContact O-N 3.42Å
467L64.8Low59.1Low9 Ų966.8 Ų66.85%0.04740%0.4CS..EExtended strand (participates in β ladder)trans-117.4150.9-178.9-56.7172.5000112.7L315 C317 L320 C463 R464 D465 C469L315-L467 HydrophobicContact CB-CD2 3.26Å; L315-L467 HydrophobicContact CD1-CD2 4.4Å; L315-L467 HydrophobicContact CG-CD2 4.47Å; L315-L467 CarbonylContact O-C 3.56Å; L315-L467 VanDerWaalsContact O-CA 3.28Å; L315-L467 WeakPolarHBondContact O-CA 3.39Å; L315-L467 WeakPolarHBondContact O-CD2 3.36Å; C317-L467 HydrophobicContact CB-CB 4.47Å; L320-L467 HydrophobicContact CB-CD1 4.23Å; L320-L467 HydrophobicContact CD1-CD1 4.41Å; L320-L467 HydrophobicContact CD1-CD2 4.16Å; C463-L467 CarbonylContact C-O 3.58Å; C463-L467 WeakPolarHBondContact CA-O 3.3Å; R464-L467 PolarHBondContact N-O 3.09Å; R464-L467 WeakPolarHBondContact O-CB 3.46Å; R464-L467 PolarHBondContact O-N 2.98Å; D465-L467 WeakPolarHBondContact O-CG 3.46Å; D465-L467 PolarHBondContact O-N 3.5Å; L467-C469 PolarHBondContact O-SG 2.87Å
468C66.4Low57.6Low12 Ų1273.1 Ų73.18%0.08143%0.425CS..EExtended strand (participates in β ladder)trans-83.7124.1172.7-59.90000111.2L315 S316 C317 C456 F460 R462L315-C468 PolarHBondContact O-N 3.4Å; S316-C468 CarbonylContact C-O 3.57Å; S316-C468 VanDerWaalsContact CA-O 3.31Å; S316-C468 WeakPolarHBondContact CA-O 3.29Å; C317-C468 PolarHBondContact N-O 3.24Å; C456-C468 WeakPolarHBondContact CA-SG 3.39Å; C456-C468 HydrophobicContact CB-CB 3.83Å; C456-C468 WeakPolarHBondContact CB-SG 3.41Å; C456-C468 WeakPolarHBondContact SG-CA 3.42Å; C456-C468 WeakPolarHBondContact SG-CB 3.34Å; C456-C468 CovalentContact SG-SG 2.04Å; C456-C468 PolarHBondContact SG-SG 2.72Å; F460-C468 HydrophobicContact CB-CB 3.97Å; R462-C468 CarbonylContact O-C 3.52Å
469C70.9Confident55.9Low3 Ų375.6 Ų75.62%0.0244%0.44CS..EExtended strand (participates in β ladder)trans-136.4156.4-165.7-48.10000112.8C317 F460 R462 R464 L467C317-C469 HydrophobicContact CB-CB 3.72Å; C317-C469 WeakPolarHBondContact CB-SG 3.32Å; C317-C469 WeakPolarHBondContact SG-CB 3.09Å; C317-C469 CovalentContact SG-SG 2Å; C317-C469 PolarHBondContact SG-SG 3.16Å; F460-C469 CarbonylContact C-O 3.58Å; F460-C469 VanDerWaalsContact CA-O 3.26Å; F460-C469 WeakPolarHBondContact CA-O 3.26Å; F460-C469 PolarHBondContact O-N 3.04Å; R462-C469 HydrophobicContact CB-CB 4.42Å; R462-C469 PolarHBondContact N-O 2.84Å; R462-C469 VanDerWaalsContact N-O 3.11Å; R462-C469 WeakPolarHBondContact O-CB 3.34Å; R462-C469 PolarHBondContact O-N 3.37Å; R464-C469 HydrophobicContact CB-CB 4.49Å; L467-C469 PolarHBondContact O-SG 2.87Å
470I67.6Low54.3Low54 Ų5479.3 Ų79.328%0.27746%0.456SS..  trans-74.4151.6172.1-53179.6000109.5F318 F460 P472F318-I470 HydrophobicContact CZ-CD1 4.27Å; F318-I470 HydrophobicContact CZ-CG1 4.42Å; F460-I470 HydrophobicContact CD1-CD1 4.27Å; F460-I470 HydrophobicContact CD1-CG1 3.44Å; F460-I470 VanDerWaalsContact CD1-CG1 3.44Å; F460-I470 HydrophobicContact CE1-CD1 3.75Å; F460-I470 HydrophobicContact CE1-CG1 3.44Å; F460-I470 VanDerWaalsContact CE1-CG1 3.44Å; I470-P472 WeakPolarHBondContact O-CD 3.43Å
471D59.8Low52.5Low37 Ų3784 Ų8420%0.19848%0.482CS..  trans-69.5119.8168.7-160.2-38.7000110.9R462 T473 T474R462-D471 IonicContact CZ-OD1 2.73Å; R462-D471 IonicContact CZ-OD2 3.56Å; R462-D471 IonicContact NE-OD1 3.26Å; R462-D471 PolarHBondContact NE-OD1 3.12Å; R462-D471 IonicContact NE-OD2 2.76Å; R462-D471 PolarHBondContact NE-OD2 2.93Å; R462-D471 IonicContact NH1-OD1 3.84Å; R462-D471 IonicContact NH2-OD1 2.81Å; R462-D471 PolarHBondContact NH2-OD1 3.35Å; R462-D471 IonicContact NH2-OD2 2.84Å; R462-D471 PolarHBondContact NH2-OD2 2.04Å; D471-T473 PolarHBondContact O-N 3.12Å; D471-T473 PolarHBondContact OD1-N 2.87Å; D471-T473 PolarHBondContact OD1-OG1 2.66Å; D471-T474 PolarHBondContact O-N 3.39Å; D471-T474 VanDerWaalsContact O-N 3.12Å; D471-T474 PolarHBondContact O-OG1 3.21Å
472P54.5Low50.6Low69 Ų6986.8 Ų86.845%0.44850%0.497SS..G310 helixtrans-56.8-22.1177.5-22.331.9000113.4I470 T474I470-P472 WeakPolarHBondContact O-CD 3.43Å; P472-T474 VanDerWaalsContact C-N 3.3Å; P472-T474 PolarHBondContact O-N 2.84Å
473T48.9Very low48.5Very low113 Ų11388.1 Ų88.169%0.69352%0.519SS*.G310 helixtrans-79.6-6.3-178.260.70000114.4D471D471-T473 PolarHBondContact O-N 3.12Å; D471-T473 PolarHBondContact OD1-N 2.87Å; D471-T473 PolarHBondContact OD1-OG1 2.66Å
474T45.8Very low46.3Very low101 Ų10190.5 Ų90.562%0.6254%0.536SS*.G310 helixtrans-96.64.8177.545.50000115D471 P472D471-T474 PolarHBondContact O-N 3.39Å; D471-T474 VanDerWaalsContact O-N 3.12Å; D471-T474 PolarHBondContact O-OG1 3.21Å; P472-T474 VanDerWaalsContact C-N 3.3Å; P472-T474 PolarHBondContact O-N 2.84Å
475V42.6Very low44.8Very low87 Ų8791.4 Ų91.453%0.52755%0.554SS.*  trans-113.963.1-175.5-166.50000110.4T329T329-V475 HydrophobicContact CG2-CG2 4.42Å
476A31.6Very low43.1Very low87 Ų8793.6 Ų93.672%0.71957%0.571SS**  trans-152.856.6174.300000112.3
477T32Very low41.4Very low128 Ų12897.3 Ų97.379%0.78560%0.596SS**  trans-156.6104.4157.2240000110.4T479T477-T479 PolarHBondContact O-N 2.87Å
478N28.4Very low40Very low173 Ų173102 Ų10293%0.92563%0.627SS**  trans-62.6117.4159.2-78-22.8000109
479T29.7Very low38.2Very low105 Ų105109.7 Ų109.764%0.64466%0.662SS**  trans-148.699159.3-8.50000111T477 I481T477-T479 PolarHBondContact O-N 2.87Å; T479-I481 HydrophobicContact CG2-CD1 4.31Å; T479-I481 HydrophobicContact CG2-CG1 4.28Å; T479-I481 PolarHBondContact O-N 2.82Å
480T26.4Very low36.3Very low144 Ų144113.3 Ų113.388%0.88369%0.687SS**  trans-54108.9152.433.20000109.8
481I30Very low34.7Very low148 Ų148117.6 Ų117.676%0.75970%0.704SS**  trans-140.5118.7158.6-57.1-177.4000109.5T479T479-I481 HydrophobicContact CG2-CD1 4.31Å; T479-I481 HydrophobicContact CG2-CG1 4.28Å; T479-I481 PolarHBondContact O-N 2.82Å
482T26Very low34Very low120 Ų120120.3 Ų120.374%0.73672%0.715SS**  trans-66.3154.1173-10.50000112
483T28.7Very low33.8Very low142 Ų142120.2 Ų120.287%0.87172%0.715SS**  trans83.3121.9162.561.70000119.8
484S25Very low34.4Very low117 Ų117115.2 Ų115.282%0.81869%0.686SS**  trans-57.6178.2177.1-48.90000115.7
485P33.9Very low35.9Very low114 Ų114112.9 Ų112.974%0.7467%0.668SS**  cis-129.1142-42.131.2-14.3000112.4
486T28.3Very low37.8Very low144 Ų144111.3 Ų111.388%0.88366%0.656SS**  trans-162.2114.3156.816.40000110.2
487T28.5Very low40.1Very low137 Ų137107.2 Ų107.284%0.8462%0.622SS**  trans-47.3146.4162.936.60000111.9
488P34.3Very low42Very low107 Ų107106.7 Ų106.770%0.69562%0.619SS**  -141.9-178.955.537.8-16000112.4
489E29.1Very low43.4Very low174 Ų174101.8 Ų101.881%0.81360%0.599SS**  cis-169.9113.729.8-143.3158.4-138.300107.4
490S30.8Very low45.6Very low79 Ų79101.9 Ų101.955%0.55259%0.592SS**  trans-64.2137.4168.143.40000108.5E492S490-E492 VanDerWaalsContact O-CG 3.28Å; S490-E492 WeakPolarHBondContact O-CG 3.38Å; S490-E492 PolarHBondContact O-N 3.26Å; S490-E492 VanDerWaalsContact O-N 3.17Å; S490-E492 WeakPolarHBondContact OG-CG 3.36Å; S490-E492 PolarHBondContact OG-OE1 3.4Å
491K34.5Very low48.6Very low144 Ų14497 Ų9763%0.62656%0.56SS**  trans-70.6111.6163-85177.5178.7174.10106.7T458T458-K491 VanDerWaalsContact CB-O 3.24Å; T458-K491 WeakPolarHBondContact CB-O 3.48Å; T458-K491 HydrophobicContact CG2-CB 3.68Å; T458-K491 WeakPolarHBondContact CG2-O 3.45Å; T458-K491 WeakPolarHBondContact OG1-CB 3.26Å; T458-K491 PolarHBondContact OG1-O 3.03Å
492E44.9Very low51.6Low94 Ų9490.2 Ų90.244%0.43953%0.526SS..  trans-93.8137.2-164.1-73161.6159.800111.5S490 G494 Q495S490-E492 VanDerWaalsContact O-CG 3.28Å; S490-E492 WeakPolarHBondContact O-CG 3.38Å; S490-E492 PolarHBondContact O-N 3.26Å; S490-E492 VanDerWaalsContact O-N 3.17Å; S490-E492 WeakPolarHBondContact OG-CG 3.36Å; S490-E492 PolarHBondContact OG-OE1 3.4Å; E492-G494 PolarHBondContact O-N 3.2Å; E492-Q495 PolarHBondContact OE1-NE2 2.98Å; E492-Q495 WeakPolarHBondContact OE2-CG 3.32Å; E492-Q495 PolarHBondContact OE2-NE2 2.87Å; E492-Q495 VanDerWaalsContact OE2-NE2 3.08Å
493C50.7Low54.8Low66 Ų6686.6 Ų86.645%0.44650%0.502SS..SBendtrans-67.735.2164-64.10000111.6F552 C600C493-F552 WeakPolarHBondContact O-CE2 3.15Å; C493-C600 VanDerWaalsContact O-CA 3.3Å; C493-C600 WeakPolarHBondContact O-CA 3.34Å; C493-C600 PolarHBondContact O-N 2.99Å; C493-C600 PolarHBondContact O-SG 2.75Å
494G61.6Low57.9Low8 Ų879.9 Ų79.98%0.08246%0.461CS..  trans77.6157-156.800000112.8E492 A549 C600E492-G494 PolarHBondContact O-N 3.2Å; G494-A549 CarbonylContact C-O 3.54Å; G494-A549 WeakPolarHBondContact CA-O 3Å; G494-C600 WeakPolarHBondContact O-CA 3.42Å
495Q76.5Confident61.3Low53 Ų5374.7 Ų74.725%0.24842%0.424CS..  trans-88.2161164.6-72.3-56-67.200111.4E492 P497 A549 C600E492-Q495 PolarHBondContact OE1-NE2 2.98Å; E492-Q495 WeakPolarHBondContact OE2-CG 3.32Å; E492-Q495 PolarHBondContact OE2-NE2 2.87Å; E492-Q495 VanDerWaalsContact OE2-NE2 3.08Å; Q495-P497 WeakPolarHBondContact O-CD 3.46Å; Q495-A549 PolarHBondContact N-O 2.81Å; Q495-C600 WeakPolarHBondContact O-CB 3.49Å
496I82.1Confident64.1Low53 Ų5370.5 Ų70.527%0.27239%0.393SS..  trans-55.4127.2164-61.1165.2000106.7T498 L501 C600 K601 W647I496-T498 HydrophobicContact CB-CG2 4.11Å; I496-T498 HydrophobicContact CG2-CG2 4.03Å; I496-T498 PolarHBondContact O-N 2.86Å; I496-L501 HydrophobicContact CG2-CD1 3.68Å; I496-C600 WeakPolarHBondContact CA-O 3.35Å; I496-C600 WeakPolarHBondContact CG1-O 3.49Å; I496-C600 PolarHBondContact N-O 2.99Å; I496-K601 HydrophobicContact CD1-CB 4Å; I496-K601 HydrophobicContact CD1-CD 3.82Å; I496-K601 HydrophobicContact CD1-CG 4.43Å; I496-K601 HydrophobicContact CG1-CB 3.63Å; I496-K601 HydrophobicContact CG1-CD 3.83Å; I496-K601 HydrophobicContact CG1-CG 4.05Å; I496-W647 HydrophobicContact CG2-CG 4.44Å
497P81.7Confident67.3Low1 Ų163.7 Ų63.71%0.00635%0.351CS..  trans-71.974172.130.7-33.7000108.7Q495 S499 L501 A542 N546 A549 M553 W647Q495-P497 WeakPolarHBondContact O-CD 3.46Å; P497-S499 VanDerWaalsContact C-N 3.26Å; P497-S499 CarbonylContact O-C 3.54Å; P497-S499 PolarHBondContact O-N 2.04Å; P497-L501 HydrophobicContact CG-CD2 4.07Å; P497-A542 HydrophobicContact CB-CB 4.38Å; P497-A542 HydrophobicContact CG-CB 3.89Å; P497-N546 HydrophobicContact CB-CB 4.05Å; P497-A549 HydrophobicContact CB-CB 4.4Å; P497-M553 HydrophobicContact CB-SD 4.3Å; P497-M553 HydrophobicContact CG-CE 4.46Å; P497-M553 HydrophobicContact CG-SD 4.27Å; P497-W647 HydrophobicContact CG-CH2 3.68Å; P497-W647 HydrophobicContact CG-CZ2 3.73Å; P497-W647 HydrophobicContact CG-CZ3 4.14Å
498T71Confident70.3Confident118 Ų11860.2 Ų60.272%0.72432%0.323SS*.  trans-60.6-34.8-170.746.70000112.4I496 Q500I496-T498 HydrophobicContact CB-CG2 4.11Å; I496-T498 HydrophobicContact CG2-CG2 4.03Å; I496-T498 PolarHBondContact O-N 2.86Å; T498-Q500 PolarHBondContact O-N 2.85Å
499S58.8Low73Confident70 Ų7056.5 Ų56.549%0.4930%0.298SS..THydrogen-bonded Turntrans-74.6107.8168.4520000108.7P497P497-S499 VanDerWaalsContact C-N 3.26Å; P497-S499 CarbonylContact O-C 3.54Å; P497-S499 PolarHBondContact O-N 2.04Å
500Q73.9Confident75.7Confident107 Ų10756.4 Ų56.450%0.530%0.295SS..THydrogen-bonded Turntrans92.231.7170.1-44.2173.53.900117.6T498 A542 K543T498-Q500 PolarHBondContact O-N 2.85Å; Q500-A542 CarbonylContact O-C 3.56Å; Q500-A542 WeakPolarHBondContact O-CA 3.31Å; Q500-K543 HydrophobicContact CB-CB 4.11Å; Q500-K543 WeakPolarHBondContact O-CG 3.46Å; Q500-K543 PolarHBondContact O-N 3.01Å
501L89.5Confident78.4Confident41 Ų4162.1 Ų62.122%0.21531%0.309CS..EExtended strand (participates in β ladder)trans-69.8136.6160.8-68.6-175.4000111.3I496 P497 R540 V541 A542 W647I496-L501 HydrophobicContact CG2-CD1 3.68Å; P497-L501 HydrophobicContact CG-CD2 4.07Å; L501-R540 HydrophobicContact CB-CB 4.28Å; L501-R540 HydrophobicContact CD1-CB 4.31Å; L501-V541 CarbonylContact C-O 3.54Å; L501-V541 WeakPolarHBondContact CA-O 3.44Å; L501-A542 HydrophobicContact CD2-CB 4.23Å; L501-W647 HydrophobicContact CD1-CB 4.08Å; L501-W647 HydrophobicContact CD1-CG 4.3Å; L501-W647 HydrophobicContact CD2-CD2 4.03Å; L501-W647 HydrophobicContact CD2-CE3 3.64Å; L501-W647 HydrophobicContact CD2-CG 4.43Å; L501-W647 HydrophobicContact CD2-CZ3 4.2Å
502A92.9Very high80.7Confident6 Ų658.1 Ų58.15%0.0529%0.293CS..EExtended strand (participates in β ladder)trans-120.5144.6172.900000109.5F504 I519 R540 V541 K543A502-F504 PolarHBondContact O-N 2.93Å; A502-I519 HydrophobicContact CB-CB 3.93Å; A502-I519 HydrophobicContact CB-CD1 4.49Å; A502-I519 HydrophobicContact CB-CG2 4.42Å; A502-R540 CarbonylContact O-C 3.5Å; A502-R540 WeakPolarHBondContact O-CA 3.44Å; A502-V541 PolarHBondContact N-O 2.73Å; A502-V541 PolarHBondContact O-N 2.74Å; A502-K543 HydrophobicContact CB-CD 4.18Å; A502-K543 HydrophobicContact CB-CG 3.76Å
503D94.4Very high82.5Confident44 Ų4456.3 Ų56.324%0.23529%0.286CS..EExtended strand (participates in β ladder)trans-61.6124.3170.5-62.8-25.3000109.3I505 P537 R540D503-I505 HydrophobicContact CB-CD1 4.1Å; D503-I505 HydrophobicContact CB-CG1 3.82Å; D503-I505 PolarHBondContact O-N 3.14Å; D503-P537 HydrophobicContact CB-CB 4.37Å; D503-R540 IonicContact OD1-CZ 2.7Å; D503-R540 VanDerWaalsContact OD1-CZ 3.27Å; D503-R540 IonicContact OD1-NE 3.3Å; D503-R540 PolarHBondContact OD1-NE 2.82Å; D503-R540 IonicContact OD1-NH2 3.82Å; D503-R540 PolarHBondContact OD1-NH2 3Å; D503-R540 IonicContact OD2-NH2 3.66Å
504F94.3Very high84.1Confident0 Ų054.8 Ų54.80%027%0.271CS..EExtended strand (participates in β ladder)trans-87.484.8175.1-170.7-126.3000108A502 F517 I519 A538 G539 V541 M590 I606 F644A502-F504 PolarHBondContact O-N 2.93Å; F504-F517 AromaticContact CD1-CD1 3.55Å; F504-F517 HydrophobicContact CD1-CD1 3.55Å; F504-F517 AromaticContact CD1-CE1 3.86Å; F504-F517 HydrophobicContact CD1-CE1 3.86Å; F504-F517 HydrophobicContact CD1-CG 4.39Å; F504-F517 HydrophobicContact CD2-CB 4.21Å; F504-F517 HydrophobicContact CD2-CD1 4.23Å; F504-F517 HydrophobicContact CE1-CB 4.2Å; F504-F517 AromaticContact CE1-CD1 3.2Å; F504-F517 HydrophobicContact CE1-CD1 3.2Å; F504-F517 HydrophobicContact CE1-CD2 4.39Å; F504-F517 AromaticContact CE1-CE1 3.53Å; F504-F517 HydrophobicContact CE1-CE1 3.53Å; F504-F517 AromaticContact CE1-CG 3.68Å; F504-F517 HydrophobicContact CE1-CG 3.68Å; F504-F517 HydrophobicContact CE1-CZ 4.27Å; F504-F517 HydrophobicContact CE2-CB 3.49Å; F504-F517 VanDerWaalsContact CE2-CB 3.49Å; F504-F517 AromaticContact CE2-CD1 3.95Å; F504-F517 HydrophobicContact CE2-CD1 3.95Å; F504-F517 AromaticContact CE2-CG 3.92Å; F504-F517 HydrophobicContact CE2-CG 3.92Å; F504-F517 HydrophobicContact CG-CD1 4.05Å; F504-F517 HydrophobicContact CZ-CB 3.47Å; F504-F517 VanDerWaalsContact CZ-CB 3.47Å; F504-F517 AromaticContact CZ-CD1 3.42Å; F504-F517 HydrophobicContact CZ-CD1 3.42Å; F504-F517 VanDerWaalsContact CZ-CD1 3.42Å; F504-F517 HydrophobicContact CZ-CD2 4.16Å; F504-F517 HydrophobicContact CZ-CE1 4.15Å; F504-F517 AromaticContact CZ-CG 3.4Å; F504-F517 HydrophobicContact CZ-CG 3.4Å; F504-I519 HydrophobicContact CD2-CG2 3.84Å; F504-A538 HydrophobicContact CD1-CB 4.26Å; F504-A538 WeakPolarHBondContact O-CB 3.25Å; F504-A538 PolarHBondContact O-N 3.2Å; F504-G539 WeakPolarHBondContact CB-O 3.41Å; F504-G539 PolarHBondContact N-O 3.49Å; F504-V541 HydrophobicContact CB-CG1 3.87Å; F504-V541 HydrophobicContact CB-CG2 4.15Å; F504-V541 HydrophobicContact CD1-CG1 4.35Å; F504-V541 HydrophobicContact CD2-CG1 3.95Å; F504-V541 HydrophobicContact CD2-CG2 4.01Å; F504-V541 HydrophobicContact CG-CG1 3.82Å; F504-V541 HydrophobicContact CG-CG2 4.4Å; F504-M590 HydrophobicContact CD2-SD 4.44Å; F504-M590 HydrophobicContact CE2-CG 4.42Å; F504-M590 HydrophobicContact CE2-SD 3.71Å; F504-I606 HydrophobicContact CD1-CD1 4.33Å; F504-I606 HydrophobicContact CE1-CD1 4.28Å; F504-I606 HydrophobicContact CE1-CG1 4.36Å; F504-F644 HydrophobicContact CE1-CE2 4.07Å; F504-F644 HydrophobicContact CE1-CZ 4.04Å; F504-F644 HydrophobicContact CZ-CE2 4.34Å; F504-F644 HydrophobicContact CZ-CZ 4.01Å
505I94.9Very high85.3Confident8 Ų855.2 Ų55.24%0.04127%0.272CS..EExtended strand (participates in β ladder)trans-83.1128.8-168-65.9172.6000109.7D503 L507 F517 E518 V524 N534D503-I505 HydrophobicContact CB-CD1 4.1Å; D503-I505 HydrophobicContact CB-CG1 3.82Å; D503-I505 PolarHBondContact O-N 3.14Å; I505-L507 HydrophobicContact CG2-CD2 3.88Å; I505-L507 HydrophobicContact CG2-CG 4.2Å; I505-F517 WeakPolarHBondContact O-CA 3.44Å; I505-E518 PolarHBondContact N-O 3.48Å; I505-E518 PolarHBondContact O-N 2.77Å; I505-V524 HydrophobicContact CB-CG2 4.21Å; I505-V524 HydrophobicContact CD1-CG1 4.31Å; I505-V524 HydrophobicContact CD1-CG2 3.98Å; I505-V524 HydrophobicContact CG2-CG1 4.43Å; I505-V524 HydrophobicContact CG2-CG2 4.26Å; I505-N534 VanDerWaalsContact CG2-OD1 3.32Å; I505-N534 WeakPolarHBondContact CG2-OD1 3.48Å
506R94.1Very high86Confident27 Ų2753.3 Ų53.310%0.10226%0.263CS..EExtended strand (participates in β ladder)trans-90.1125.6172.4-170.9179.8165.5-1440.1109.5N515 F517 L535 G536 A538R506-N515 PolarHBondContact NE-OD1 3.4Å; R506-N515 VanDerWaalsContact NE-OD1 3.12Å; R506-N515 PolarHBondContact NH2-OD1 3.35Å; R506-F517 HydrophobicContact CB-CD1 4.14Å; R506-F517 HydrophobicContact CB-CE1 3.67Å; R506-F517 HydrophobicContact CB-CZ 4.15Å; R506-F517 HydrophobicContact CG-CE1 3.91Å; R506-F517 HydrophobicContact CG-CE2 4.42Å; R506-F517 HydrophobicContact CG-CZ 3.86Å; R506-L535 HydrophobicContact CB-CB 4.3Å; R506-L535 HydrophobicContact CG-CB 4.41Å; R506-L535 HydrophobicContact CG-CD1 4.15Å; R506-L535 WeakPolarHBondContact O-CA 3.44Å; R506-L535 VanDerWaalsContact O-CB 3.3Å; R506-L535 WeakPolarHBondContact O-CB 3.42Å; R506-L535 PolarHBondContact O-N 3.29Å; R506-G536 PolarHBondContact N-O 3.17Å; R506-A538 HydrophobicContact CB-CB 4.44Å
507L94.1Very high86.6Confident0 Ų050.9 Ų50.90%025%0.25CS..EExtended strand (participates in β ladder)trans-117.3151.9175.9-60175.7000109.4I505 I516 E518 V524 L527 V528 V532 S533 N534I505-L507 HydrophobicContact CG2-CD2 3.88Å; I505-L507 HydrophobicContact CG2-CG 4.2Å; L507-I516 WeakPolarHBondContact CA-O 3.21Å; L507-I516 HydrophobicContact CB-CB 4.11Å; L507-I516 WeakPolarHBondContact CB-O 3.34Å; L507-I516 HydrophobicContact CD1-CG2 4.49Å; L507-I516 PolarHBondContact N-O 2.88Å; L507-I516 PolarHBondContact O-N 2.81Å; L507-E518 HydrophobicContact CD1-CB 4.29Å; L507-V524 HydrophobicContact CD1-CG2 4.31Å; L507-V524 HydrophobicContact CD2-CG1 4.3Å; L507-L527 HydrophobicContact CD1-CB 4.16Å; L507-L527 HydrophobicContact CD1-CD1 3.52Å; L507-L527 HydrophobicContact CD1-CG 4.49Å; L507-V528 HydrophobicContact CD2-CG2 4.41Å; L507-V532 HydrophobicContact CB-CG1 3.83Å; L507-S533 CarbonylContact C-O 3.24Å; L507-S533 VanDerWaalsContact CA-O 3.3Å; L507-S533 WeakPolarHBondContact CA-O 3.38Å; L507-N534 HydrophobicContact CD2-CB 3.89Å
508Y91.9Very high87.2Confident65 Ų6552.1 Ų52.126%0.25526%0.256SS..EExtended strand (participates in β ladder)trans-129.6115176-178-105.2000111.1K510 N513 V532 S533Y508-K510 HydrophobicContact CD1-CB 4.36Å; Y508-K510 HydrophobicContact CE1-CB 3.99Å; Y508-K510 HydrophobicContact CE1-CG 4.35Å; Y508-K510 PolarHBondContact O-N 3.13Å; Y508-N513 PolarHBondContact OH-OD1 2.72Å; Y508-V532 WeakPolarHBondContact O-CG1 3.36Å; Y508-S533 PolarHBondContact N-O 3.01Å; Y508-S533 PolarHBondContact O-N 2.85Å
509D90.7Very high88.3Confident29 Ų2947.7 Ų47.716%0.15523%0.228CC..EExtended strand (participates in β ladder)trans-87.6104.5172-171.9-27.9000108.6K511 E512 N513 R514 I516 V532D509-K511 VanDerWaalsContact C-N 3.29Å; D509-K511 PolarHBondContact O-N 2.78Å; D509-K511 WeakPolarHBondContact OD1-CA 3.39Å; D509-K511 VanDerWaalsContact OD1-CB 3.31Å; D509-K511 WeakPolarHBondContact OD1-CB 3.45Å; D509-K511 PolarHBondContact OD1-N 2.73Å; D509-E512 HydrophobicContact CB-CB 4.35Å; D509-E512 PolarHBondContact OD1-N 3.49Å; D509-N513 VanDerWaalsContact O-CA 3.27Å; D509-N513 WeakPolarHBondContact O-CA 3.34Å; D509-N513 PolarHBondContact O-N 3.22Å; D509-R514 PolarHBondContact N-O 3.4Å; D509-R514 PolarHBondContact O-N 2.92Å; D509-I516 HydrophobicContact CB-CD1 4.14Å; D509-V532 HydrophobicContact CB-CG1 4.42Å; D509-V532 HydrophobicContact CB-CG2 4.32Å
510K87.2Confident90Very high172 Ų17247.7 Ų47.775%0.74822%0.222SC*.THydrogen-bonded Turntrans-67.4-29.9178.5-172.9177.8178.6-178.50112.2Y508Y508-K510 HydrophobicContact CD1-CB 4.36Å; Y508-K510 HydrophobicContact CE1-CB 3.99Å; Y508-K510 HydrophobicContact CE1-CG 4.35Å; Y508-K510 PolarHBondContact O-N 3.13Å
511K86.3Confident90.9Very high199 Ų19946.9 Ų46.987%0.86522%0.218SC*.THydrogen-bonded Turntrans-73-41-179-174.1-177.7178.5-178.30110.9D509D509-K511 VanDerWaalsContact C-N 3.29Å; D509-K511 PolarHBondContact O-N 2.78Å; D509-K511 WeakPolarHBondContact OD1-CA 3.39Å; D509-K511 VanDerWaalsContact OD1-CB 3.31Å; D509-K511 WeakPolarHBondContact OD1-CB 3.45Å; D509-K511 PolarHBondContact OD1-N 2.73Å
512E83.3Confident91.1Very high60 Ų6052.4 Ų52.428%0.2824%0.243SC..THydrogen-bonded Turntrans-90.9-5176.6-64.2-160.3152.300113.8D509 R514 K565D509-E512 HydrophobicContact CB-CB 4.35Å; D509-E512 PolarHBondContact OD1-N 3.49Å; E512-R514 VanDerWaalsContact C-N 3.34Å; E512-R514 HydrophobicContact CB-CB 4.07Å; E512-R514 PolarHBondContact O-N 3.2Å; E512-R514 IonicContact OE2-NH1 2.88Å; E512-K565 HydrophobicContact CB-CB 4.41Å; E512-K565 IonicContact OE1-NZ 2.71Å; E512-K565 PolarHBondContact OE1-NZ 2.91Å
513N82.3Confident91.2Very high56 Ų5654.8 Ų54.830%0.29926%0.257SS..THydrogen-bonded Turntrans4954.3-171.9-173.516.1000111.5Y508 D509 K566Y508-N513 PolarHBondContact OH-OD1 2.72Å; D509-N513 VanDerWaalsContact O-CA 3.27Å; D509-N513 WeakPolarHBondContact O-CA 3.34Å; D509-N513 PolarHBondContact O-N 3.22Å; N513-K566 PolarHBondContact O-NZ 3.34Å
514R84.2Confident91.2Very high34 Ų3452.9 Ų52.913%0.12825%0.247CC..EExtended strand (participates in β ladder)trans-134.1134.7-168.3178.2-174.9172.5-167.4-4.9111.4D509 E512 I516 K565 S567D509-R514 PolarHBondContact N-O 3.4Å; D509-R514 PolarHBondContact O-N 2.92Å; E512-R514 VanDerWaalsContact C-N 3.34Å; E512-R514 HydrophobicContact CB-CB 4.07Å; E512-R514 PolarHBondContact O-N 3.2Å; E512-R514 IonicContact OE2-NH1 2.88Å; R514-I516 HydrophobicContact CG-CG1 4.08Å; R514-K565 WeakPolarHBondContact CD-O 3.47Å; R514-K565 WeakPolarHBondContact CG-O 3.1Å; R514-S567 VanDerWaalsContact CZ-OG 3.28Å; R514-S567 PolarHBondContact NE-OG 2.84Å; R514-S567 VanDerWaalsContact NE-OG 3.14Å; R514-S567 PolarHBondContact NH2-OG 3.22Å
515N87.6Confident91.3Very high17 Ų1756.5 Ų56.59%0.09127%0.272CS..EExtended strand (participates in β ladder)trans-84.8131.2167-68.9-91.6000109.2R506R506-N515 PolarHBondContact NE-OD1 3.4Å; R506-N515 VanDerWaalsContact NE-OD1 3.12Å; R506-N515 PolarHBondContact NH2-OD1 3.35Å
516I91.7Very high91.4Very high12 Ų1258.4 Ų58.46%0.06229%0.289CS..EExtended strand (participates in β ladder)trans-124.3128.2178.4-58.3167.7000106.6L507 D509 R514 L527L507-I516 WeakPolarHBondContact CA-O 3.21Å; L507-I516 HydrophobicContact CB-CB 4.11Å; L507-I516 WeakPolarHBondContact CB-O 3.34Å; L507-I516 HydrophobicContact CD1-CG2 4.49Å; L507-I516 PolarHBondContact N-O 2.88Å; L507-I516 PolarHBondContact O-N 2.81Å; D509-I516 HydrophobicContact CB-CD1 4.14Å; R514-I516 HydrophobicContact CG-CG1 4.08Å; I516-L527 HydrophobicContact CG2-CD1 4.42Å
517F94.5Very high91.4Very high2 Ų259 Ų591%0.00929%0.294CS..EExtended strand (participates in β ladder)trans-98.7144.4162.1-72-88.3000109.9F504 I505 R506 A538 Y569 M590 Q618F504-F517 AromaticContact CD1-CD1 3.55Å; F504-F517 HydrophobicContact CD1-CD1 3.55Å; F504-F517 AromaticContact CD1-CE1 3.86Å; F504-F517 HydrophobicContact CD1-CE1 3.86Å; F504-F517 HydrophobicContact CD1-CG 4.39Å; F504-F517 HydrophobicContact CD2-CB 4.21Å; F504-F517 HydrophobicContact CD2-CD1 4.23Å; F504-F517 HydrophobicContact CE1-CB 4.2Å; F504-F517 AromaticContact CE1-CD1 3.2Å; F504-F517 HydrophobicContact CE1-CD1 3.2Å; F504-F517 HydrophobicContact CE1-CD2 4.39Å; F504-F517 AromaticContact CE1-CE1 3.53Å; F504-F517 HydrophobicContact CE1-CE1 3.53Å; F504-F517 AromaticContact CE1-CG 3.68Å; F504-F517 HydrophobicContact CE1-CG 3.68Å; F504-F517 HydrophobicContact CE1-CZ 4.27Å; F504-F517 HydrophobicContact CE2-CB 3.49Å; F504-F517 VanDerWaalsContact CE2-CB 3.49Å; F504-F517 AromaticContact CE2-CD1 3.95Å; F504-F517 HydrophobicContact CE2-CD1 3.95Å; F504-F517 AromaticContact CE2-CG 3.92Å; F504-F517 HydrophobicContact CE2-CG 3.92Å; F504-F517 HydrophobicContact CG-CD1 4.05Å; F504-F517 HydrophobicContact CZ-CB 3.47Å; F504-F517 VanDerWaalsContact CZ-CB 3.47Å; F504-F517 AromaticContact CZ-CD1 3.42Å; F504-F517 HydrophobicContact CZ-CD1 3.42Å; F504-F517 VanDerWaalsContact CZ-CD1 3.42Å; F504-F517 HydrophobicContact CZ-CD2 4.16Å; F504-F517 HydrophobicContact CZ-CE1 4.15Å; F504-F517 AromaticContact CZ-CG 3.4Å; F504-F517 HydrophobicContact CZ-CG 3.4Å; I505-F517 WeakPolarHBondContact O-CA 3.44Å; R506-F517 HydrophobicContact CB-CD1 4.14Å; R506-F517 HydrophobicContact CB-CE1 3.67Å; R506-F517 HydrophobicContact CB-CZ 4.15Å; R506-F517 HydrophobicContact CG-CE1 3.91Å; R506-F517 HydrophobicContact CG-CE2 4.42Å; R506-F517 HydrophobicContact CG-CZ 3.86Å; F517-A538 HydrophobicContact CD1-CB 4.46Å; F517-A538 HydrophobicContact CE1-CB 3.62Å; F517-Y569 HydrophobicContact CB-CD1 4.11Å; F517-Y569 HydrophobicContact CB-CD2 4.47Å; F517-Y569 HydrophobicContact CB-CE1 3.77Å; F517-Y569 HydrophobicContact CB-CE2 4.18Å; F517-Y569 HydrophobicContact CB-CG 4.45Å; F517-Y569 AromaticContact CD2-CD2 3.68Å; F517-Y569 HydrophobicContact CD2-CD2 3.68Å; F517-Y569 AromaticContact CD2-CE2 3.69Å; F517-Y569 HydrophobicContact CD2-CE2 3.69Å; F517-Y569 HydrophobicContact CD2-CG 4.22Å; F517-Y569 HydrophobicContact CE2-CD2 4.48Å; F517-Y569 HydrophobicContact CG-CD2 4.5Å; F517-Y569 HydrophobicContact CG-CE2 4.43Å; F517-Y569 VanDerWaalsContact N-CZ 3.34Å; F517-Y569 PolarHBondContact N-OH 2.77Å; F517-Y569 PolarHBondContact O-OH 2.96Å; F517-M590 HydrophobicContact CB-SD 4.09Å; F517-M590 WeakPolarHBondContact O-CE 3.13Å; F517-Q618 HydrophobicContact CE2-CB 3.9Å; F517-Q618 HydrophobicContact CZ-CB 4.29Å; F517-Q618 WeakPolarHBondContact CZ-O 2.98Å
518E94.5Very high91.5Very high27 Ų2762 Ų6213%0.12631%0.312CS..EExtended strand (participates in β ladder)trans-148.1148.7177.8-173.250.8-101.600110.4I505 L507 D520 V523 V524I505-E518 PolarHBondContact N-O 3.48Å; I505-E518 PolarHBondContact O-N 2.77Å; L507-E518 HydrophobicContact CD1-CB 4.29Å; E518-D520 PolarHBondContact OE1-N 2.98Å; E518-V523 HydrophobicContact CG-CB 3.82Å; E518-V523 HydrophobicContact CG-CG1 3.83Å; E518-V523 WeakPolarHBondContact OE2-CG1 3.27Å; E518-V524 HydrophobicContact CB-CG2 3.89Å; E518-V524 HydrophobicContact CG-CG2 3.79Å
519I94.2Very high91.7Very high25 Ų2563.2 Ų63.213%0.12834%0.336CS..  trans-117.2-16.6176.962.6150.7000112.7A502 F504 V541 K543 M590A502-I519 HydrophobicContact CB-CB 3.93Å; A502-I519 HydrophobicContact CB-CD1 4.49Å; A502-I519 HydrophobicContact CB-CG2 4.42Å; F504-I519 HydrophobicContact CD2-CG2 3.84Å; I519-V541 HydrophobicContact CB-CG2 4.5Å; I519-V541 HydrophobicContact CG2-CG2 3.36Å; I519-K543 HydrophobicContact CD1-CG 4.16Å; I519-M590 WeakPolarHBondContact CD1-O 3.35Å; I519-M590 HydrophobicContact CG1-CG 4.2Å; I519-M590 HydrophobicContact CG2-CG 4.02Å
520D93.3Very high91.8Very high71 Ų7170.1 Ų70.138%0.3836%0.364SS..  trans-87.1115.5176.8-169.2-36.8000111.1E518 Q522 V523 V524E518-D520 PolarHBondContact OE1-N 2.98Å; D520-Q522 VanDerWaalsContact C-N 3.28Å; D520-Q522 PolarHBondContact O-N 3.41Å; D520-Q522 WeakPolarHBondContact OD1-CB 3.42Å; D520-Q522 PolarHBondContact OD1-N 2.99Å; D520-V523 HydrophobicContact CB-CB 4.11Å; D520-V523 HydrophobicContact CB-CG2 3.81Å; D520-V523 PolarHBondContact O-N 3.31Å; D520-V523 VanDerWaalsContact O-N 3.14Å; D520-V523 PolarHBondContact OD1-N 3.4Å; D520-V524 WeakPolarHBondContact O-CG2 3.35Å; D520-V524 PolarHBondContact O-N 3.29Å
521Q92.1Very high92.1Very high89 Ų8964.9 Ų64.942%0.41636%0.359SS..Hα-helixtrans-63.6-28.8-179.4-67-64.9-18.400113.7S525Q521-S525 WeakPolarHBondContact O-CB 3.05Å; Q521-S525 PolarHBondContact O-N 3.48Å; Q521-S525 PolarHBondContact O-OG 2.81Å
522Q94.4Very high92.5Very high158 Ų15855.8 Ų55.874%0.73832%0.321SS*.Hα-helixtrans-69.8-40.4175-62.4-174.9-7.100110.4D520 S525 A526D520-Q522 VanDerWaalsContact C-N 3.28Å; D520-Q522 PolarHBondContact O-N 3.41Å; D520-Q522 WeakPolarHBondContact OD1-CB 3.42Å; D520-Q522 PolarHBondContact OD1-N 2.99Å; Q522-S525 PolarHBondContact O-N 3.06Å; Q522-A526 WeakPolarHBondContact O-CB 3.47Å; Q522-A526 PolarHBondContact O-N 2.86Å
523V94.5Very high93.1Very high56 Ų5655.6 Ų55.634%0.33933%0.326SS..Hα-helixtrans-67.7-43.1176-1790000110.8E518 D520 S525 A526 L527E518-V523 HydrophobicContact CG-CB 3.82Å; E518-V523 HydrophobicContact CG-CG1 3.83Å; E518-V523 WeakPolarHBondContact OE2-CG1 3.27Å; D520-V523 HydrophobicContact CB-CB 4.11Å; D520-V523 HydrophobicContact CB-CG2 3.81Å; D520-V523 PolarHBondContact O-N 3.31Å; D520-V523 VanDerWaalsContact O-N 3.14Å; D520-V523 PolarHBondContact OD1-N 3.4Å; V523-S525 PolarHBondContact O-N 2.73Å; V523-A526 PolarHBondContact O-N 3.13Å; V523-L527 HydrophobicContact CG1-CD1 3.98Å; V523-L527 HydrophobicContact CG1-CG 4.36Å; V523-L527 WeakPolarHBondContact O-CB 3.39Å; V523-L527 WeakPolarHBondContact O-CG 3.49Å; V523-L527 PolarHBondContact O-N 3.36Å
524V95.1Very high93.7Very high4 Ų456.9 Ų56.92%0.02433%0.333CS..Hα-helixtrans-55-51.3172.51690000110.6I505 L507 E518 D520 A526 L527 V528I505-V524 HydrophobicContact CB-CG2 4.21Å; I505-V524 HydrophobicContact CD1-CG1 4.31Å; I505-V524 HydrophobicContact CD1-CG2 3.98Å; I505-V524 HydrophobicContact CG2-CG1 4.43Å; I505-V524 HydrophobicContact CG2-CG2 4.26Å; L507-V524 HydrophobicContact CD1-CG2 4.31Å; L507-V524 HydrophobicContact CD2-CG1 4.3Å; E518-V524 HydrophobicContact CB-CG2 3.89Å; E518-V524 HydrophobicContact CG-CG2 3.79Å; D520-V524 WeakPolarHBondContact O-CG2 3.35Å; D520-V524 PolarHBondContact O-N 3.29Å; V524-A526 VanDerWaalsContact C-N 3.33Å; V524-A526 PolarHBondContact O-N 3.17Å; V524-L527 PolarHBondContact O-N 2.03Å; V524-V528 HydrophobicContact CG1-CG2 4.39Å; V524-V528 VanDerWaalsContact O-CG2 3.29Å; V524-V528 WeakPolarHBondContact O-CG2 3.39Å; V524-V528 PolarHBondContact O-N 3.11Å
525S96Very high94Very high76 Ų7659.4 Ų59.453%0.53135%0.348SS..Hα-helixtrans-61-41.8-179.9-59.60000112Q521 Q522 V523 V528 A529Q521-S525 WeakPolarHBondContact O-CB 3.05Å; Q521-S525 PolarHBondContact O-N 3.48Å; Q521-S525 PolarHBondContact O-OG 2.81Å; Q522-S525 PolarHBondContact O-N 3.06Å; V523-S525 PolarHBondContact O-N 2.73Å; S525-V528 PolarHBondContact O-N 2.04Å; S525-A529 WeakPolarHBondContact O-CB 3.42Å; S525-A529 PolarHBondContact O-N 2.9Å
526A96.5Very high94.2Very high48 Ų4859.5 Ų59.540%0.39735%0.354SS..Hα-helixtrans-67-35.9177.800000113.1Q522 V523 V524 K530Q522-A526 WeakPolarHBondContact O-CB 3.47Å; Q522-A526 PolarHBondContact O-N 2.86Å; V523-A526 PolarHBondContact O-N 3.13Å; V524-A526 VanDerWaalsContact C-N 3.33Å; V524-A526 PolarHBondContact O-N 3.17Å; A526-K530 WeakPolarHBondContact O-CG 3.22Å; A526-K530 PolarHBondContact O-N 2.79Å
527L95.3Very high94.2Very high38 Ų3863.2 Ų63.220%0.19938%0.378CS..Hα-helixtrans-72.1-42.2175.7-72.9172.5000111.4L507 I516 V523 V524 A529 K530 G531 V532L507-L527 HydrophobicContact CD1-CB 4.16Å; L507-L527 HydrophobicContact CD1-CD1 3.52Å; L507-L527 HydrophobicContact CD1-CG 4.49Å; I516-L527 HydrophobicContact CG2-CD1 4.42Å; V523-L527 HydrophobicContact CG1-CD1 3.98Å; V523-L527 HydrophobicContact CG1-CG 4.36Å; V523-L527 WeakPolarHBondContact O-CB 3.39Å; V523-L527 WeakPolarHBondContact O-CG 3.49Å; V523-L527 PolarHBondContact O-N 3.36Å; V524-L527 PolarHBondContact O-N 2.03Å; L527-A529 VanDerWaalsContact C-N 3.34Å; L527-A529 PolarHBondContact O-N 3.25Å; L527-K530 CarbonylContact O-C 3.57Å; L527-K530 WeakPolarHBondContact O-CA 3.47Å; L527-K530 WeakPolarHBondContact O-CB 3.47Å; L527-K530 PolarHBondContact O-N 2.75Å; L527-G531 PolarHBondContact O-N 3.46Å; L527-V532 HydrophobicContact CB-CB 4.1Å; L527-V532 HydrophobicContact CB-CG2 4.12Å; L527-V532 HydrophobicContact CD2-CG2 4.31Å; L527-V532 VanDerWaalsContact O-CB 3.29Å; L527-V532 WeakPolarHBondContact O-CB 3.34Å; L527-V532 WeakPolarHBondContact O-CG2 3.47Å; L527-V532 PolarHBondContact O-N 3.44Å; L527-V532 VanDerWaalsContact O-N 3.12Å
528V95.5Very high94.1Very high64 Ų6463.4 Ų63.439%0.38838%0.38SS..Hα-helixtrans-62.1-42.3175.8172.40000111L507 V524 S525 K530 G531 N534L507-V528 HydrophobicContact CD2-CG2 4.41Å; V524-V528 HydrophobicContact CG1-CG2 4.39Å; V524-V528 VanDerWaalsContact O-CG2 3.29Å; V524-V528 WeakPolarHBondContact O-CG2 3.39Å; V524-V528 PolarHBondContact O-N 3.11Å; S525-V528 PolarHBondContact O-N 2.04Å; V528-K530 PolarHBondContact O-N 3Å; V528-K530 VanDerWaalsContact O-N 3.16Å; V528-G531 PolarHBondContact O-N 3.3Å; V528-N534 HydrophobicContact CG2-CB 3.92Å
529A95.6Very high94Very high91 Ų9162.7 Ų62.775%0.75238%0.38SS*.Hα-helixtrans-61-22.4174.200000113.5S525 L527S525-A529 WeakPolarHBondContact O-CB 3.42Å; S525-A529 PolarHBondContact O-N 2.9Å; L527-A529 VanDerWaalsContact C-N 3.34Å; L527-A529 PolarHBondContact O-N 3.25Å
530K93.7Very high94Very high173 Ų17367.2 Ų67.275%0.75240%0.396SS*.THydrogen-bonded Turntrans-89.14.2173.9-69.1173.5-178.31790113.6A526 L527 V528A526-K530 WeakPolarHBondContact O-CG 3.22Å; A526-K530 PolarHBondContact O-N 2.79Å; L527-K530 CarbonylContact O-C 3.57Å; L527-K530 WeakPolarHBondContact O-CA 3.47Å; L527-K530 WeakPolarHBondContact O-CB 3.47Å; L527-K530 PolarHBondContact O-N 2.75Å; V528-K530 PolarHBondContact O-N 3Å; V528-K530 VanDerWaalsContact O-N 3.16Å
531G94.1Very high94Very high62 Ų6263.9 Ų63.964%0.63938%0.378SS*.THydrogen-bonded Turntrans91.611.5178.400000115.3L527 V528L527-G531 PolarHBondContact O-N 3.46Å; V528-G531 PolarHBondContact O-N 3.3Å
532V95Very high94Very high9 Ų959.7 Ų59.76%0.05536%0.358CS..PPolyproline II helixtrans-74.1133.5172.7-179.20000109.4L507 Y508 D509 L527L507-V532 HydrophobicContact CB-CG1 3.83Å; Y508-V532 WeakPolarHBondContact O-CG1 3.36Å; D509-V532 HydrophobicContact CB-CG1 4.42Å; D509-V532 HydrophobicContact CB-CG2 4.32Å; L527-V532 HydrophobicContact CB-CB 4.1Å; L527-V532 HydrophobicContact CB-CG2 4.12Å; L527-V532 HydrophobicContact CD2-CG2 4.31Å; L527-V532 VanDerWaalsContact O-CB 3.29Å; L527-V532 WeakPolarHBondContact O-CB 3.34Å; L527-V532 WeakPolarHBondContact O-CG2 3.47Å; L527-V532 PolarHBondContact O-N 3.44Å; L527-V532 VanDerWaalsContact O-N 3.12Å
533S94.9Very high93.9Very high56 Ų5657.8 Ų57.839%0.39235%0.348SS..EExtended strand (participates in β ladder)trans-76.9129.2-179-60.10000111L507 Y508L507-S533 CarbonylContact C-O 3.24Å; L507-S533 VanDerWaalsContact CA-O 3.3Å; L507-S533 WeakPolarHBondContact CA-O 3.38Å; Y508-S533 PolarHBondContact N-O 3.01Å; Y508-S533 PolarHBondContact O-N 2.85Å
534N94.3Very high93.7Very high82 Ų8257 Ų5744%0.43935%0.347SS..EExtended strand (participates in β ladder)trans-87.5116.3172-171.8-10.9000110.1I505 L507 V528 G536I505-N534 VanDerWaalsContact CG2-OD1 3.32Å; I505-N534 WeakPolarHBondContact CG2-OD1 3.48Å; L507-N534 HydrophobicContact CD2-CB 3.89Å; V528-N534 HydrophobicContact CG2-CB 3.92Å; N534-G536 PolarHBondContact OD1-N 2.88Å
535L92Very high93.2Very high87 Ų8761.1 Ų61.146%0.45537%0.368SS..EExtended strand (participates in β ladder)trans-95.14.2180-55.3-177.1000112.7R506R506-L535 HydrophobicContact CB-CB 4.3Å; R506-L535 HydrophobicContact CG-CB 4.41Å; R506-L535 HydrophobicContact CG-CD1 4.15Å; R506-L535 WeakPolarHBondContact O-CA 3.44Å; R506-L535 VanDerWaalsContact O-CB 3.3Å; R506-L535 WeakPolarHBondContact O-CB 3.42Å; R506-L535 PolarHBondContact O-N 3.29Å
536G91.9Very high92.5Very high20 Ų2059.3 Ų59.321%0.20635%0.353CS..EExtended strand (participates in β ladder)trans87179.2178.300000114.1R506 N534 A538R506-G536 PolarHBondContact N-O 3.17Å; N534-G536 PolarHBondContact OD1-N 2.88Å; G536-A538 PolarHBondContact O-N 2.85Å
537P91.2Very high91.6Very high89 Ų8960.5 Ų60.558%0.57836%0.358SS*.EExtended strand (participates in β ladder)trans-67.3127.6177.827.8-32.9000110.4D503 G539D503-P537 HydrophobicContact CB-CB 4.37Å; P537-G539 VanDerWaalsContact C-N 3.26Å
538A91.8Very high90.8Very high6 Ų665.2 Ų65.25%0.0539%0.388CS..EExtended strand (participates in β ladder)trans-83-9168.100000112.5F504 R506 F517 G536 T604 I606 S620F504-A538 HydrophobicContact CD1-CB 4.26Å; F504-A538 WeakPolarHBondContact O-CB 3.25Å; F504-A538 PolarHBondContact O-N 3.2Å; R506-A538 HydrophobicContact CB-CB 4.44Å; F517-A538 HydrophobicContact CD1-CB 4.46Å; F517-A538 HydrophobicContact CE1-CB 3.62Å; G536-A538 PolarHBondContact O-N 2.85Å; A538-T604 WeakPolarHBondContact O-CG2 3.37Å; A538-I606 HydrophobicContact CB-CD1 4.28Å; A538-S620 VanDerWaalsContact CA-OG 3.25Å; A538-S620 WeakPolarHBondContact CA-OG 3.35Å; A538-S620 WeakPolarHBondContact CB-OG 3.25Å; A538-S620 WeakPolarHBondContact O-CB 3.36Å; A538-S620 PolarHBondContact O-OG 2.98Å
539G92.5Very high90Very high12 Ų1263.1 Ų63.112%0.12438%0.378CS..EExtended strand (participates in β ladder)trans153.3-158.8-178.600000109F504 P537 W647F504-G539 WeakPolarHBondContact CB-O 3.41Å; F504-G539 PolarHBondContact N-O 3.49Å; P537-G539 VanDerWaalsContact C-N 3.26Å; G539-W647 CarbonylContact C-O 3.43Å; G539-W647 WeakPolarHBondContact CA-O 3.4Å
540R94.1Very high89.3Confident121 Ų12158.8 Ų58.846%0.45734%0.342SS..EExtended strand (participates in β ladder)trans-128.5140.1176.8-64-169.9142.6-174.2-5.3111.4L501 A502 D503 V646 W647L501-R540 HydrophobicContact CB-CB 4.28Å; L501-R540 HydrophobicContact CD1-CB 4.31Å; A502-R540 CarbonylContact O-C 3.5Å; A502-R540 WeakPolarHBondContact O-CA 3.44Å; D503-R540 IonicContact OD1-CZ 2.7Å; D503-R540 VanDerWaalsContact OD1-CZ 3.27Å; D503-R540 IonicContact OD1-NE 3.3Å; D503-R540 PolarHBondContact OD1-NE 2.82Å; D503-R540 IonicContact OD1-NH2 3.82Å; D503-R540 PolarHBondContact OD1-NH2 3Å; D503-R540 IonicContact OD2-NH2 3.66Å; R540-V646 WeakPolarHBondContact O-CB 3.43Å; R540-W647 HydrophobicContact CB-CB 4.13Å; R540-W647 WeakPolarHBondContact CB-O 3.19Å; R540-W647 PolarHBondContact N-O 3.03Å; R540-W647 PolarHBondContact O-N 2.96Å
541V93.8Very high88.7Confident0 Ų054.4 Ų54.40%033%0.332CS..EExtended strand (participates in β ladder)trans-123.2153.1178.7-65.40000110L501 A502 F504 I519 I556 V646L501-V541 CarbonylContact C-O 3.54Å; L501-V541 WeakPolarHBondContact CA-O 3.44Å; A502-V541 PolarHBondContact N-O 2.73Å; A502-V541 PolarHBondContact O-N 2.74Å; F504-V541 HydrophobicContact CB-CG1 3.87Å; F504-V541 HydrophobicContact CB-CG2 4.15Å; F504-V541 HydrophobicContact CD1-CG1 4.35Å; F504-V541 HydrophobicContact CD2-CG1 3.95Å; F504-V541 HydrophobicContact CD2-CG2 4.01Å; F504-V541 HydrophobicContact CG-CG1 3.82Å; F504-V541 HydrophobicContact CG-CG2 4.4Å; I519-V541 HydrophobicContact CB-CG2 4.5Å; I519-V541 HydrophobicContact CG2-CG2 3.36Å; V541-I556 HydrophobicContact CB-CD1 4.03Å; V541-I556 HydrophobicContact CG1-CD1 3.51Å; V541-V646 HydrophobicContact CG1-CB 4.11Å; V541-V646 HydrophobicContact CG1-CG1 3.51Å
542A92.7Very high88Confident1 Ų155.7 Ų55.71%0.00832%0.32CS..EExtended strand (participates in β ladder)trans-80134.917600000110.7P497 Q500 L501 M553 G591 Y592 W647P497-A542 HydrophobicContact CB-CB 4.38Å; P497-A542 HydrophobicContact CG-CB 3.89Å; Q500-A542 CarbonylContact O-C 3.56Å; Q500-A542 WeakPolarHBondContact O-CA 3.31Å; L501-A542 HydrophobicContact CD2-CB 4.23Å; A542-M553 HydrophobicContact CB-CE 3.24Å; A542-G591 CarbonylContact O-C 3.59Å; A542-G591 WeakPolarHBondContact O-CA 2.99Å; A542-Y592 PolarHBondContact N-O 3.16Å; A542-Y592 VanDerWaalsContact N-O 3.11Å; A542-Y592 PolarHBondContact O-N 2.83Å; A542-W647 HydrophobicContact CB-CZ3 4.34Å
543K91.8Very high87.4Confident119 Ų11956 Ų5652%0.51732%0.32SS..SBendtrans-73.6-32.3179.4-62.4-175.1176.9-173.80112.8Q500 A502 I519Q500-K543 HydrophobicContact CB-CB 4.11Å; Q500-K543 WeakPolarHBondContact O-CG 3.46Å; Q500-K543 PolarHBondContact O-N 3.01Å; A502-K543 HydrophobicContact CB-CD 4.18Å; A502-K543 HydrophobicContact CB-CG 3.76Å; I519-K543 HydrophobicContact CD1-CG 4.16Å
544A88.9Confident87Confident38 Ų3857 Ų5731%0.31432%0.319SS..SBendtrans-125.8158.9174.900000111.5N546 M553A544-N546 PolarHBondContact O-N 3.14Å; A544-M553 VanDerWaalsContact O-CE 3.27Å; A544-M553 WeakPolarHBondContact O-CE 3.46Å
545L84.6Confident86.9Confident91 Ų9155.3 Ų55.348%0.47631%0.313SS..  trans-66.6120.7172.9-173.167.3000109M553 Y592L545-M553 HydrophobicContact CD1-CB 3.55Å; L545-Y592 HydrophobicContact CB-CD1 4.07Å; L545-Y592 HydrophobicContact CB-CE1 3.68Å; L545-Y592 HydrophobicContact CB-CE2 4.27Å; L545-Y592 HydrophobicContact CD1-CD1 3.67Å; L545-Y592 HydrophobicContact CD1-CE1 3.84Å; L545-Y592 HydrophobicContact CD1-CG 4.47Å; L545-Y592 HydrophobicContact CG-CD1 4.47Å; L545-Y592 HydrophobicContact CG-CE1 4.26Å; L545-Y592 VanDerWaalsContact N-CE2 3.29Å
546N83Confident87Confident39 Ų3951.2 Ų51.221%0.20929%0.291CS..  trans-121.172.7173-171.4-16000108.6P497 A544 T548 A549 C550 M553P497-N546 HydrophobicContact CB-CB 4.05Å; A544-N546 PolarHBondContact O-N 3.14Å; N546-T548 PolarHBondContact O-N 2.77Å; N546-A549 HydrophobicContact CB-CB 4.37Å; N546-A549 PolarHBondContact O-N 2.88Å; N546-A549 WeakPolarHBondContact OD1-CB 3.39Å; N546-A549 PolarHBondContact OD1-N 3.48Å; N546-C550 PolarHBondContact O-N 2.92Å; N546-M553 HydrophobicContact CB-SD 4.1Å; N546-M553 PolarHBondContact N-SD 3.32Å; N546-M553 VanDerWaalsContact N-SD 3.41Å
547S76.2Confident87.1Confident73 Ų7350.3 Ų50.351%0.5128%0.282SS..THydrogen-bonded Turntrans-61.8-22.9-179.651.40000113C550 P551S547-C550 CarbonylContact O-C 3.54Å; S547-P551 WeakPolarHBondContact O-CA 3.44Å
548T79.1Confident87.2Confident136 Ų13646.3 Ų46.383%0.83426%0.256SS*.THydrogen-bonded Turntrans-69.6-46.5175-48.50000111.7N546N546-T548 PolarHBondContact O-N 2.77Å
549A79.4Confident87.2Confident21 Ų2146 Ų4617%0.17425%0.253CS..THydrogen-bonded Turntrans-75.7-42.8175.200000111.1G494 Q495 P497 N546G494-A549 CarbonylContact C-O 3.54Å; G494-A549 WeakPolarHBondContact CA-O 3Å; Q495-A549 PolarHBondContact N-O 2.81Å; P497-A549 HydrophobicContact CB-CB 4.4Å; N546-A549 HydrophobicContact CB-CB 4.37Å; N546-A549 PolarHBondContact O-N 2.88Å; N546-A549 WeakPolarHBondContact OD1-CB 3.39Å; N546-A549 PolarHBondContact OD1-N 3.48Å
550C79.7Confident87.1Confident0 Ų049 Ų490%026%0.261CS..  trans-138.895.9-173.1-179.50000110.9N546 S547 F552 M553 V594 C600N546-C550 PolarHBondContact O-N 2.92Å; S547-C550 CarbonylContact O-C 3.54Å; C550-F552 PolarHBondContact O-N 3.15Å; C550-F552 VanDerWaalsContact O-N 3.17Å; C550-M553 HydrophobicContact CB-CG 3.63Å; C550-M553 HydrophobicContact CB-SD 3.68Å; C550-M553 VanDerWaalsContact O-CG 3.3Å; C550-M553 WeakPolarHBondContact O-CG 3.01Å; C550-M553 PolarHBondContact O-N 3.47Å; C550-M553 WeakPolarHBondContact SG-CG 3.48Å; C550-V594 VanDerWaalsContact SG-CG1 3.52Å; C550-C600 WeakPolarHBondContact CA-SG 3.13Å; C550-C600 HydrophobicContact CB-CB 3.61Å; C550-C600 WeakPolarHBondContact CB-SG 3.34Å; C550-C600 WeakPolarHBondContact SG-CB 3.12Å; C550-C600 CovalentContact SG-SG 1.98Å; C550-C600 PolarHBondContact SG-SG 3.18Å
551P80.8Confident86.7Confident81 Ų8143.7 Ų43.753%0.52624%0.241SC..THydrogen-bonded Turntrans-69.6-13.4-176.527-34.2000113.5S547S547-P551 WeakPolarHBondContact O-CA 3.44Å
552F80.1Confident86.2Confident89 Ų8949.3 Ų49.339%0.3927%0.271SS..THydrogen-bonded Turntrans-91.13-176.6-49.4-68000113.9C493 C550 Q554 V594 P595 M599C493-F552 WeakPolarHBondContact O-CE2 3.15Å; C550-F552 PolarHBondContact O-N 3.15Å; C550-F552 VanDerWaalsContact O-N 3.17Å; F552-Q554 PolarHBondContact O-N 3.08Å; F552-V594 HydrophobicContact CB-CG1 4.3Å; F552-P595 WeakPolarHBondContact O-CD 3.29Å; F552-M599 HydrophobicContact CB-SD 4.11Å; F552-M599 HydrophobicContact CD2-CB 4.46Å; F552-M599 HydrophobicContact CG-SD 4.23Å
553M83.1Confident85.6Confident14 Ų1459 Ų597%0.06931%0.314CS..  trans-65.5130.1-177.4-70.8176.270.800111.7P497 A542 A544 L545 N546 C550 Y592 A593 V594P497-M553 HydrophobicContact CB-SD 4.3Å; P497-M553 HydrophobicContact CG-CE 4.46Å; P497-M553 HydrophobicContact CG-SD 4.27Å; A542-M553 HydrophobicContact CB-CE 3.24Å; A544-M553 VanDerWaalsContact O-CE 3.27Å; A544-M553 WeakPolarHBondContact O-CE 3.46Å; L545-M553 HydrophobicContact CD1-CB 3.55Å; N546-M553 HydrophobicContact CB-SD 4.1Å; N546-M553 PolarHBondContact N-SD 3.32Å; N546-M553 VanDerWaalsContact N-SD 3.41Å; C550-M553 HydrophobicContact CB-CG 3.63Å; C550-M553 HydrophobicContact CB-SD 3.68Å; C550-M553 VanDerWaalsContact O-CG 3.3Å; C550-M553 WeakPolarHBondContact O-CG 3.01Å; C550-M553 PolarHBondContact O-N 3.47Å; C550-M553 WeakPolarHBondContact SG-CG 3.48Å; M553-Y592 HydrophobicContact CE-CG 3.96Å; M553-A593 CarbonylContact C-O 3.4Å; M553-A593 WeakPolarHBondContact CA-O 3.07Å; M553-V594 HydrophobicContact CG-CG1 4.46Å
554Q85.8Confident84.8Confident77 Ų7760.5 Ų60.536%0.3632%0.316SS..EExtended strand (participates in β ladder)trans-123.1145.6175.2-67.2-174.8-19.300110.6F552 I556 I571 Y592 A593F552-Q554 PolarHBondContact O-N 3.08Å; Q554-I556 PolarHBondContact O-N 3.05Å; Q554-I571 HydrophobicContact CB-CB 3.84Å; Q554-I571 HydrophobicContact CB-CD1 4.24Å; Q554-I571 HydrophobicContact CB-CG2 4.14Å; Q554-Y592 VanDerWaalsContact O-CA 3.28Å; Q554-Y592 WeakPolarHBondContact O-CA 2.93Å; Q554-A593 PolarHBondContact N-O 3.42Å; Q554-A593 PolarHBondContact O-N 3.22Å
555P92.9Very high84.5Confident48 Ų4863.3 Ų63.331%0.31232%0.321SS..EExtended strand (participates in β ladder)trans-68.9125.2-179.527.7-33.7000110.8V557 T589 Y592P555-V557 PolarHBondContact O-N 3.09Å; P555-V557 VanDerWaalsContact O-N 3.08Å; P555-T589 HydrophobicContact CB-CG2 3.43Å; P555-T589 VanDerWaalsContact CB-CG2 3.43Å; P555-Y592 HydrophobicContact CB-CD1 4.2Å; P555-Y592 HydrophobicContact CB-CE1 3.93Å
556I94.5Very high84.5Confident0 Ų060 Ų600%030%0.303CS..EExtended strand (participates in β ladder)trans-72.6101.1169.8-52.8170000107.5V541 Q554 I571 T589 M590 G591 A593 F644V541-I556 HydrophobicContact CB-CD1 4.03Å; V541-I556 HydrophobicContact CG1-CD1 3.51Å; Q554-I556 PolarHBondContact O-N 3.05Å; I556-I571 HydrophobicContact CB-CG2 4.48Å; I556-I571 HydrophobicContact CG1-CG2 4Å; I556-T589 CarbonylContact O-C 3.48Å; I556-T589 WeakPolarHBondContact O-CA 3.23Å; I556-M590 PolarHBondContact O-N 3.15Å; I556-G591 PolarHBondContact N-O 3.31Å; I556-A593 HydrophobicContact CD1-CB 3.72Å; I556-A593 HydrophobicContact CG1-CB 3.67Å; I556-F644 HydrophobicContact CD1-CE2 4.02Å; I556-F644 HydrophobicContact CD1-CZ 4.33Å; I556-F644 HydrophobicContact CG1-CE2 4.41Å; I556-F644 HydrophobicContact CG1-CZ 4.49Å; I556-F644 HydrophobicContact CG2-CE1 4.12Å; I556-F644 HydrophobicContact CG2-CZ 3.95Å
557V93.4Very high84.7Confident2 Ų258.5 Ų58.51%0.01230%0.295CS..EExtended strand (participates in β ladder)trans-81.9128.4179.4-177.50000109.8P555 L559 Y569 T570 I576 R586P555-V557 PolarHBondContact O-N 3.09Å; P555-V557 VanDerWaalsContact O-N 3.08Å; V557-L559 HydrophobicContact CG1-CD2 4.43Å; V557-L559 HydrophobicContact CG1-CG 4.19Å; V557-Y569 WeakPolarHBondContact O-CA 3.42Å; V557-T570 PolarHBondContact N-O 3.05Å; V557-T570 PolarHBondContact O-N 3.48Å; V557-T570 VanDerWaalsContact O-N 3.08Å; V557-I576 HydrophobicContact CB-CD1 3.83Å; V557-I576 HydrophobicContact CB-CG1 4.21Å; V557-I576 HydrophobicContact CG1-CD1 4.2Å; V557-I576 HydrophobicContact CG1-CG1 4.31Å; V557-I576 HydrophobicContact CG2-CD1 3.61Å; V557-R586 HydrophobicContact CG1-CG 3.67Å
558V94Very high85.4Confident5 Ų555.4 Ų55.43%0.0327%0.273CS..EExtended strand (participates in β ladder)trans-93.5119.5174.9-171.30000108.9R560 Y569 S587 G588 M590V558-R560 HydrophobicContact CG1-CG 4.12Å; V558-Y569 HydrophobicContact CB-CD1 4.49Å; V558-Y569 HydrophobicContact CB-CE1 4.45Å; V558-Y569 HydrophobicContact CG1-CD1 4.25Å; V558-Y569 HydrophobicContact CG1-CE1 3.83Å; V558-Y569 HydrophobicContact CG2-CD1 3.89Å; V558-Y569 HydrophobicContact CG2-CE1 3.91Å; V558-S587 PolarHBondContact O-N 3.09Å; V558-G588 PolarHBondContact N-O 2.76Å; V558-M590 HydrophobicContact CG2-CB 3.64Å; V558-M590 HydrophobicContact CG2-CE 3.94Å; V558-M590 HydrophobicContact CG2-SD 4.4Å
559L91.4Very high86.1Confident0 Ų049 Ų490%023%0.233CC..EExtended strand (participates in β ladder)trans-113.1126.3176.9-66.4151.5000108.4V557 S567 I568 T570 I576 A579 Y584 R586V557-L559 HydrophobicContact CG1-CD2 4.43Å; V557-L559 HydrophobicContact CG1-CG 4.19Å; L559-S567 VanDerWaalsContact O-CA 3.23Å; L559-S567 WeakPolarHBondContact O-CA 3.46Å; L559-I568 HydrophobicContact CB-CG2 3.66Å; L559-I568 HydrophobicContact CD1-CG2 3.9Å; L559-I568 HydrophobicContact CG-CG2 4.45Å; L559-I568 PolarHBondContact N-O 3.08Å; L559-I568 PolarHBondContact O-N 2.81Å; L559-T570 HydrophobicContact CD1-CG2 3.71Å; L559-I576 HydrophobicContact CD1-CB 4.32Å; L559-I576 HydrophobicContact CD1-CG1 3.98Å; L559-I576 HydrophobicContact CD2-CG2 4.29Å; L559-A579 HydrophobicContact CB-CB 4.48Å; L559-A579 HydrophobicContact CD1-CB 3.77Å; L559-A579 HydrophobicContact CG-CB 4.48Å; L559-Y584 HydrophobicContact CB-CD1 4.24Å; L559-R586 HydrophobicContact CD2-CB 4.14Å
560R89.4Confident86.5Confident74 Ų7448 Ų4828%0.27923%0.225SC..EExtended strand (participates in β ladder)trans-121.5135.9-177.3-63.8-168.7177.3126.2-5.7111.1V558 Y584 V585 S587V558-R560 HydrophobicContact CG1-CG 4.12Å; R560-Y584 CarbonylContact O-C 3.55Å; R560-Y584 WeakPolarHBondContact O-CA 3.46Å; R560-V585 PolarHBondContact N-O 3.03Å; R560-V585 PolarHBondContact O-N 3.03Å; R560-S587 VanDerWaalsContact CD-OG 3.25Å; R560-S587 WeakPolarHBondContact CD-OG 3.45Å; R560-S587 WeakPolarHBondContact CG-OG 3.39Å; R560-S587 VanDerWaalsContact NH1-CB 3.34Å; R560-S587 PolarHBondContact NH1-OG 2.83Å
561N87Confident86.8Confident9 Ų948.7 Ų48.75%0.04823%0.229CC..EExtended strand (participates in β ladder)trans-111.9100168-173.7-46.9000107.7K563 R564 K565 K566 H582 G583 Y584N561-K563 VanDerWaalsContact C-N 3.26Å; N561-K563 PolarHBondContact O-N 2.9Å; N561-K563 WeakPolarHBondContact OD1-CB 3.43Å; N561-K563 PolarHBondContact OD1-N 3.47Å; N561-R564 HydrophobicContact CB-CB 4.33Å; N561-R564 PolarHBondContact O-N 2.77Å; N561-R564 PolarHBondContact OD1-N 2.83Å; N561-K565 PolarHBondContact O-N 3.15Å; N561-K566 PolarHBondContact N-O 2.89Å; N561-K566 PolarHBondContact O-N 3.12Å; N561-H582 PolarHBondContact ND2-O 2.99Å; N561-G583 PolarHBondContact ND2-O 3.09Å; N561-Y584 HydrophobicContact CB-CD1 3.72Å; N561-Y584 HydrophobicContact CB-CD2 3.96Å; N561-Y584 HydrophobicContact CB-CE1 3.74Å; N561-Y584 HydrophobicContact CB-CE2 3.97Å; N561-Y584 HydrophobicContact CB-CG 3.82Å
562D81.6Confident86.6Confident118 Ų11848 Ų4863%0.63122%0.221SC*.THydrogen-bonded Turntrans-65.1-32.6-175.7-67.4-27.8000112.2R564 K565D562-R564 VanDerWaalsContact C-N 3.33Å; D562-R564 PolarHBondContact O-N 3.41Å; D562-K565 WeakPolarHBondContact O-CD 3.48Å; D562-K565 PolarHBondContact O-N 3.41Å
563K80.2Confident86.3Confident206 Ų20647.8 Ų47.890%0.89623%0.23SC*.THydrogen-bonded Turntrans-64.1-39.2176.3-65.8-175.7177.8-179.60111.6N561N561-K563 VanDerWaalsContact C-N 3.26Å; N561-K563 PolarHBondContact O-N 2.9Å; N561-K563 WeakPolarHBondContact OD1-CB 3.43Å; N561-K563 PolarHBondContact OD1-N 3.47Å
564R75.9Confident85.5Confident150 Ų15051.7 Ų51.757%0.56626%0.255SS*.THydrogen-bonded Turntrans-94.8-7.8-177.8-63.5-173.7179.3-163.50.7113.8N561 D562 K566N561-R564 HydrophobicContact CB-CB 4.33Å; N561-R564 PolarHBondContact O-N 2.77Å; N561-R564 PolarHBondContact OD1-N 2.83Å; D562-R564 VanDerWaalsContact C-N 3.33Å; D562-R564 PolarHBondContact O-N 3.41Å; R564-K566 HydrophobicContact CB-CG 4.05Å; R564-K566 WeakPolarHBondContact O-CE 3.48Å; R564-K566 WeakPolarHBondContact O-CG 3.16Å; R564-K566 PolarHBondContact O-N 3.39Å
565K82Confident84.6Confident96 Ų9649 Ų4942%0.41725%0.246SC..THydrogen-bonded Turntrans5440.6-172.3-56.2-63.8-174.5163.80112.4E512 R514 N561 D562E512-K565 HydrophobicContact CB-CB 4.41Å; E512-K565 IonicContact OE1-NZ 2.71Å; E512-K565 PolarHBondContact OE1-NZ 2.91Å; R514-K565 WeakPolarHBondContact CD-O 3.47Å; R514-K565 WeakPolarHBondContact CG-O 3.1Å; N561-K565 PolarHBondContact O-N 3.15Å; D562-K565 WeakPolarHBondContact O-CD 3.48Å; D562-K565 PolarHBondContact O-N 3.41Å
566K84.4Confident83.7Confident22 Ų2247.8 Ų47.810%0.09624%0.237CC..EExtended strand (participates in β ladder)trans-121.2151.4-179.6-57-57.6163.2171.70111.5N513 N561 R564 Y584 L614N513-K566 PolarHBondContact O-NZ 3.34Å; N561-K566 PolarHBondContact N-O 2.89Å; N561-K566 PolarHBondContact O-N 3.12Å; R564-K566 HydrophobicContact CB-CG 4.05Å; R564-K566 WeakPolarHBondContact O-CE 3.48Å; R564-K566 WeakPolarHBondContact O-CG 3.16Å; R564-K566 PolarHBondContact O-N 3.39Å; K566-Y584 HydrophobicContact CB-CE1 4.23Å; K566-L614 VanDerWaalsContact CD-O 3.29Å; K566-L614 WeakPolarHBondContact CD-O 3.29Å; K566-L614 WeakPolarHBondContact CE-O 3.36Å; K566-L614 PolarHBondContact NZ-O 3.3Å
567S88.7Confident82.7Confident7 Ų752.3 Ų52.35%0.04926%0.264CS..EExtended strand (participates in β ladder)trans-131.7149.6174.1-56.80000110R514 L559R514-S567 VanDerWaalsContact CZ-OG 3.28Å; R514-S567 PolarHBondContact NE-OG 2.84Å; R514-S567 VanDerWaalsContact NE-OG 3.14Å; R514-S567 PolarHBondContact NH2-OG 3.22Å; L559-S567 VanDerWaalsContact O-CA 3.23Å; L559-S567 WeakPolarHBondContact O-CA 3.46Å
568I89.8Confident81.5Confident8 Ų854.4 Ų54.44%0.04128%0.282CS..EExtended strand (participates in β ladder)trans-131.2138.7166.6-174.8172.1000107.6L559 A579 Y584 F616L559-I568 HydrophobicContact CB-CG2 3.66Å; L559-I568 HydrophobicContact CD1-CG2 3.9Å; L559-I568 HydrophobicContact CG-CG2 4.45Å; L559-I568 PolarHBondContact N-O 3.08Å; L559-I568 PolarHBondContact O-N 2.81Å; I568-A579 HydrophobicContact CG2-CB 4.3Å; I568-Y584 HydrophobicContact CG2-CD1 4.13Å; I568-Y584 HydrophobicContact CG2-CE1 4.24Å; I568-F616 HydrophobicContact CB-CD2 4.07Å; I568-F616 HydrophobicContact CB-CE2 4.49Å; I568-F616 HydrophobicContact CB-CG 4.41Å; I568-F616 HydrophobicContact CD1-CD1 4.03Å; I568-F616 HydrophobicContact CD1-CD2 4.21Å; I568-F616 HydrophobicContact CD1-CE1 3.99Å; I568-F616 HydrophobicContact CD1-CE2 4.19Å; I568-F616 HydrophobicContact CD1-CG 4.13Å; I568-F616 HydrophobicContact CD1-CZ 4.08Å; I568-F616 HydrophobicContact CG1-CG 4.47Å
569Y93.9Very high80.4Confident1 Ų154.6 Ų54.60%0.00428%0.284CS..EExtended strand (participates in β ladder)trans-112.6123.1179.3-58.2-98.9000105.9F517 V557 V558 M590 Q618 E643 F644F517-Y569 HydrophobicContact CB-CD1 4.11Å; F517-Y569 HydrophobicContact CB-CD2 4.47Å; F517-Y569 HydrophobicContact CB-CE1 3.77Å; F517-Y569 HydrophobicContact CB-CE2 4.18Å; F517-Y569 HydrophobicContact CB-CG 4.45Å; F517-Y569 AromaticContact CD2-CD2 3.68Å; F517-Y569 HydrophobicContact CD2-CD2 3.68Å; F517-Y569 AromaticContact CD2-CE2 3.69Å; F517-Y569 HydrophobicContact CD2-CE2 3.69Å; F517-Y569 HydrophobicContact CD2-CG 4.22Å; F517-Y569 HydrophobicContact CE2-CD2 4.48Å; F517-Y569 HydrophobicContact CG-CD2 4.5Å; F517-Y569 HydrophobicContact CG-CE2 4.43Å; F517-Y569 VanDerWaalsContact N-CZ 3.34Å; F517-Y569 PolarHBondContact N-OH 2.77Å; F517-Y569 PolarHBondContact O-OH 2.96Å; V557-Y569 WeakPolarHBondContact O-CA 3.42Å; V558-Y569 HydrophobicContact CB-CD1 4.49Å; V558-Y569 HydrophobicContact CB-CE1 4.45Å; V558-Y569 HydrophobicContact CG1-CD1 4.25Å; V558-Y569 HydrophobicContact CG1-CE1 3.83Å; V558-Y569 HydrophobicContact CG2-CD1 3.89Å; V558-Y569 HydrophobicContact CG2-CE1 3.91Å; Y569-M590 HydrophobicContact CD1-CE 4.44Å; Y569-M590 HydrophobicContact CD1-SD 3.89Å; Y569-M590 HydrophobicContact CE1-CE 3.73Å; Y569-M590 HydrophobicContact CE1-SD 3.66Å; Y569-Q618 PolarHBondContact O-NE2 3.21Å; Y569-Q618 PolarHBondContact O-OE1 3.42Å; Y569-E643 WeakPolarHBondContact O-CG 3.23Å; Y569-F644 WeakPolarHBondContact O-CE1 3.22Å
570T89Confident79.8Confident0 Ų058.2 Ų58.20%030%0.303CS..EExtended strand (participates in β ladder)trans-152.1153-174.8-1750000111.5V557 L559 D572 A575 I576 E643V557-T570 PolarHBondContact N-O 3.05Å; V557-T570 PolarHBondContact O-N 3.48Å; V557-T570 VanDerWaalsContact O-N 3.08Å; L559-T570 HydrophobicContact CD1-CG2 3.71Å; T570-D572 PolarHBondContact OG1-N 3.45Å; T570-D572 VanDerWaalsContact OG1-N 3.09Å; T570-A575 HydrophobicContact CG2-CB 4.14Å; T570-I576 HydrophobicContact CG2-CD1 4.42Å; T570-I576 HydrophobicContact CG2-CG1 3.61Å; T570-E643 WeakPolarHBondContact CB-OE1 3.46Å; T570-E643 PolarHBondContact OG1-OE1 3.24Å
571I84.4Confident79Confident15 Ų1564.1 Ų64.18%0.07733%0.327CS..  trans-103.6-12.3168.665.8177.2000112Q554 I556 A593 P595 F644Q554-I571 HydrophobicContact CB-CB 3.84Å; Q554-I571 HydrophobicContact CB-CD1 4.24Å; Q554-I571 HydrophobicContact CB-CG2 4.14Å; I556-I571 HydrophobicContact CB-CG2 4.48Å; I556-I571 HydrophobicContact CG1-CG2 4Å; I571-A593 HydrophobicContact CG2-CB 4.28Å; I571-P595 HydrophobicContact CD1-CB 3.86Å; I571-F644 HydrophobicContact CD1-CB 3.53Å; I571-F644 HydrophobicContact CG1-CB 3.94Å; I571-F644 HydrophobicContact CG2-CB 4.23Å; I571-F644 HydrophobicContact CG2-CD1 4.23Å; I571-F644 HydrophobicContact CG2-CG 4.32Å
572D76.3Confident78.4Confident68 Ų6868.6 Ų68.636%0.36435%0.347SS..  trans-80.5120.5-175.2174.514000111.3T570 T574 A575 I576T570-D572 PolarHBondContact OG1-N 3.45Å; T570-D572 VanDerWaalsContact OG1-N 3.09Å; D572-T574 PolarHBondContact O-N 3.35Å; D572-T574 VanDerWaalsContact OD1-CB 3.3Å; D572-T574 WeakPolarHBondContact OD1-CB 3.47Å; D572-T574 PolarHBondContact OD1-N 3.21Å; D572-T574 PolarHBondContact OD1-OG1 3.32Å; D572-A575 HydrophobicContact CB-CB 3.95Å; D572-A575 PolarHBondContact O-N 3.47Å; D572-A575 PolarHBondContact OD2-N 3.41Å; D572-I576 VanDerWaalsContact O-CG1 3.28Å; D572-I576 WeakPolarHBondContact O-CG1 3.28Å; D572-I576 PolarHBondContact O-N 2.9Å
573S74.1Confident78.4Confident83 Ų8365.1 Ų65.158%0.5834%0.339SS*.Hα-helixtrans-60-29.5177.158.20000113.2T577S573-T577 PolarHBondContact O-N 3.06Å; S573-T577 PolarHBondContact O-OG1 2.96Å
574T67.6Low78.7Confident96 Ų9656 Ų5659%0.58930%0.299SS*.Hα-helixtrans-72.3-46.4177.3-44.80000110.5D572 I576 T577 A578D572-T574 PolarHBondContact O-N 3.35Å; D572-T574 VanDerWaalsContact OD1-CB 3.3Å; D572-T574 WeakPolarHBondContact OD1-CB 3.47Å; D572-T574 PolarHBondContact OD1-N 3.21Å; D572-T574 PolarHBondContact OD1-OG1 3.32Å; T574-I576 VanDerWaalsContact C-N 3.3Å; T574-I576 PolarHBondContact O-N 3.26Å; T574-T577 PolarHBondContact O-N 3.4Å; T574-A578 PolarHBondContact O-N 2.91Å
575A65.8Low79.4Confident21 Ų2153.4 Ų53.417%0.17430%0.3CS..Hα-helixtrans-60.5-39.517400000111.9T570 D572 A579T570-A575 HydrophobicContact CG2-CB 4.14Å; D572-A575 HydrophobicContact CB-CB 3.95Å; D572-A575 PolarHBondContact O-N 3.47Å; D572-A575 PolarHBondContact OD2-N 3.41Å; A575-A579 VanDerWaalsContact O-CB 3.27Å; A575-A579 WeakPolarHBondContact O-CB 3.08Å; A575-A579 PolarHBondContact O-N 3.35Å
576I74.9Confident79.8Confident23 Ų2355.1 Ų55.112%0.11830%0.304CS..Hα-helixtrans-59.2-49.4173.3-66.8163.1000111V557 L559 T570 D572 T574 A579 N580V557-I576 HydrophobicContact CB-CD1 3.83Å; V557-I576 HydrophobicContact CB-CG1 4.21Å; V557-I576 HydrophobicContact CG1-CD1 4.2Å; V557-I576 HydrophobicContact CG1-CG1 4.31Å; V557-I576 HydrophobicContact CG2-CD1 3.61Å; L559-I576 HydrophobicContact CD1-CB 4.32Å; L559-I576 HydrophobicContact CD1-CG1 3.98Å; L559-I576 HydrophobicContact CD2-CG2 4.29Å; T570-I576 HydrophobicContact CG2-CD1 4.42Å; T570-I576 HydrophobicContact CG2-CG1 3.61Å; D572-I576 VanDerWaalsContact O-CG1 3.28Å; D572-I576 WeakPolarHBondContact O-CG1 3.28Å; D572-I576 PolarHBondContact O-N 2.9Å; T574-I576 VanDerWaalsContact C-N 3.3Å; T574-I576 PolarHBondContact O-N 3.26Å; I576-A579 PolarHBondContact O-N 3.25Å; I576-N580 VanDerWaalsContact O-CG 3.23Å; I576-N580 PolarHBondContact O-N 3.38Å; I576-N580 PolarHBondContact O-ND2 2.84Å
577T73.1Confident79.9Confident95 Ų9556.9 Ų56.958%0.58332%0.319SS*.Hα-helixtrans-63.3-44.3-178.6-56.80000111.6S573 T574 N580 Y581S573-T577 PolarHBondContact O-N 3.06Å; S573-T577 PolarHBondContact O-OG1 2.96Å; T574-T577 PolarHBondContact O-N 3.4Å; T577-N580 PolarHBondContact O-N 3.14Å; T577-Y581 PolarHBondContact O-N 2.75Å; T577-Y581 VanDerWaalsContact O-N 3.1Å
578A69Low80Confident46 Ų4657.9 Ų57.938%0.3833%0.33SS..Hα-helixtrans-64.2-41.3176.500000112.3T574 Y581 H582T574-A578 PolarHBondContact O-N 2.91Å; A578-Y581 PolarHBondContact O-N 3.26Å; A578-H582 PolarHBondContact O-CD2 3.34Å; A578-H582 PolarHBondContact O-N 2.96Å; A578-H582 VanDerWaalsContact O-N 3.13Å
579A70.9Confident80.1Confident9 Ų960.4 Ų60.47%0.07435%0.347CS..Hα-helixtrans-63.9-41.5176.800000111.7L559 I568 A575 I576 Y581 H582 G583 Y584L559-A579 HydrophobicContact CB-CB 4.48Å; L559-A579 HydrophobicContact CD1-CB 3.77Å; L559-A579 HydrophobicContact CG-CB 4.48Å; I568-A579 HydrophobicContact CG2-CB 4.3Å; A575-A579 VanDerWaalsContact O-CB 3.27Å; A575-A579 WeakPolarHBondContact O-CB 3.08Å; A575-A579 PolarHBondContact O-N 3.35Å; I576-A579 PolarHBondContact O-N 3.25Å; A579-Y581 VanDerWaalsContact C-N 3.33Å; A579-Y581 PolarHBondContact O-N 3Å; A579-H582 CarbonylContact O-C 3.56Å; A579-H582 WeakPolarHBondContact O-CA 3.43Å; A579-H582 PolarHBondContact O-N 3.23Å; A579-H582 VanDerWaalsContact O-N 3.08Å; A579-G583 PolarHBondContact O-N 3.18Å; A579-Y584 HydrophobicContact CB-CD2 4.3Å; A579-Y584 HydrophobicContact CB-CG 4.13Å; A579-Y584 WeakPolarHBondContact O-CB 3.49Å; A579-Y584 WeakPolarHBondContact O-CD2 3.38Å; A579-Y584 PolarHBondContact O-N 3.3Å
580N77.7Confident80Confident75 Ų7561.4 Ų61.440%0.40135%0.351SS..Hα-helixtrans-58.8-44.4175.3-71.3-21.6000111.6I576 T577 H582 G583 Y584I576-N580 VanDerWaalsContact O-CG 3.23Å; I576-N580 PolarHBondContact O-N 3.38Å; I576-N580 PolarHBondContact O-ND2 2.84Å; T577-N580 PolarHBondContact O-N 3.14Å; N580-H582 PolarHBondContact O-N 3.42Å; N580-G583 PolarHBondContact O-N 3.31Å; N580-Y584 WeakPolarHBondContact CA-O 3.04Å; N580-Y584 PolarHBondContact OD1-O 3.42Å
581Y73.5Confident80.2Confident198 Ų19861.4 Ų61.478%0.77635%0.352SS*.Hα-helixtrans-59.5-35.2174.8-177.7-98000112.5T577 A578 A579 G583T577-Y581 PolarHBondContact O-N 2.75Å; T577-Y581 VanDerWaalsContact O-N 3.1Å; A578-Y581 PolarHBondContact O-N 3.26Å; A579-Y581 VanDerWaalsContact C-N 3.33Å; A579-Y581 PolarHBondContact O-N 3Å; Y581-G583 PolarHBondContact O-N 3.29Å
582H74.1Confident80.6Confident103 Ų10363.2 Ų63.248%0.47736%0.358SS..THydrogen-bonded Turntrans-85.117.7175.4-67.3-57.1000114.4N561 A578 A579 N580 Y584N561-H582 PolarHBondContact ND2-O 2.99Å; A578-H582 PolarHBondContact O-CD2 3.34Å; A578-H582 PolarHBondContact O-N 2.96Å; A578-H582 VanDerWaalsContact O-N 3.13Å; A579-H582 CarbonylContact O-C 3.56Å; A579-H582 WeakPolarHBondContact O-CA 3.43Å; A579-H582 PolarHBondContact O-N 3.23Å; A579-H582 VanDerWaalsContact O-N 3.08Å; N580-H582 PolarHBondContact O-N 3.42Å; H582-Y584 HydrophobicContact CB-CD2 4.31Å; H582-Y584 HydrophobicContact CB-CE2 4.49Å; H582-Y584 PolarHBondContact O-N 2.67Å
583G81.6Confident81.3Confident45 Ų4560 Ų6046%0.46434%0.341SS..THydrogen-bonded Turntrans75.520.2173.600000114.5N561 A579 N580 Y581N561-G583 PolarHBondContact ND2-O 3.09Å; A579-G583 PolarHBondContact O-N 3.18Å; N580-G583 PolarHBondContact O-N 3.31Å; Y581-G583 PolarHBondContact O-N 3.29Å
584Y86.9Confident81.7Confident14 Ų1456 Ų566%0.05531%0.313CS..  trans-79.1143.5163.6-68.7-111.7000109.2L559 R560 N561 K566 I568 A579 N580 H582 F616L559-Y584 HydrophobicContact CB-CD1 4.24Å; R560-Y584 CarbonylContact O-C 3.55Å; R560-Y584 WeakPolarHBondContact O-CA 3.46Å; N561-Y584 HydrophobicContact CB-CD1 3.72Å; N561-Y584 HydrophobicContact CB-CD2 3.96Å; N561-Y584 HydrophobicContact CB-CE1 3.74Å; N561-Y584 HydrophobicContact CB-CE2 3.97Å; N561-Y584 HydrophobicContact CB-CG 3.82Å; K566-Y584 HydrophobicContact CB-CE1 4.23Å; I568-Y584 HydrophobicContact CG2-CD1 4.13Å; I568-Y584 HydrophobicContact CG2-CE1 4.24Å; A579-Y584 HydrophobicContact CB-CD2 4.3Å; A579-Y584 HydrophobicContact CB-CG 4.13Å; A579-Y584 WeakPolarHBondContact O-CB 3.49Å; A579-Y584 WeakPolarHBondContact O-CD2 3.38Å; A579-Y584 PolarHBondContact O-N 3.3Å; N580-Y584 WeakPolarHBondContact CA-O 3.04Å; N580-Y584 PolarHBondContact OD1-O 3.42Å; H582-Y584 HydrophobicContact CB-CD2 4.31Å; H582-Y584 HydrophobicContact CB-CE2 4.49Å; H582-Y584 PolarHBondContact O-N 2.67Å; Y584-F616 HydrophobicContact CE2-CE2 4.5Å
585V89.1Confident82.1Confident97 Ų9754.3 Ų54.359%0.58830%0.304SS*.EExtended strand (participates in β ladder)trans-113.6134.2177.2-176.80000108.4R560 S587R560-V585 PolarHBondContact N-O 3.03Å; R560-V585 PolarHBondContact O-N 3.03Å; V585-S587 PolarHBondContact O-N 3.25Å; V585-S587 VanDerWaalsContact O-N 3.16Å
586R90.3Very high81.7Confident132 Ų13254 Ų5450%0.49830%0.302SS..EExtended strand (participates in β ladder)trans-63115.4173.6-177.7171.1-174.5164.73109.6V557 L559 T589V557-R586 HydrophobicContact CG1-CG 3.67Å; L559-R586 HydrophobicContact CD2-CB 4.14Å; R586-T589 PolarHBondContact NH2-OG1 2.02Å
587S87.8Confident81.5Confident58 Ų5858.6 Ų58.641%0.40632%0.321SS..EExtended strand (participates in β ladder)trans-90.5-17.5177.4-67.40000113.5V558 R560 V585V558-S587 PolarHBondContact O-N 3.09Å; R560-S587 VanDerWaalsContact CD-OG 3.25Å; R560-S587 WeakPolarHBondContact CD-OG 3.45Å; R560-S587 WeakPolarHBondContact CG-OG 3.39Å; R560-S587 VanDerWaalsContact NH1-CB 3.34Å; R560-S587 PolarHBondContact NH1-OG 2.83Å; V585-S587 PolarHBondContact O-N 3.25Å; V585-S587 VanDerWaalsContact O-N 3.16Å
588G90.3Very high81.6Confident28 Ų2857.8 Ų57.829%0.28931%0.314SS..EExtended strand (participates in β ladder)trans149.6-169.5179.100000113V558V558-G588 PolarHBondContact N-O 2.76Å
589T91.9Very high81.9Confident62 Ų6258.2 Ų58.238%0.3831%0.308SS..EExtended strand (participates in β ladder)trans-108.2124.4170.5-63.10000107.8P555 I556 R586 G591P555-T589 HydrophobicContact CB-CG2 3.43Å; P555-T589 VanDerWaalsContact CB-CG2 3.43Å; I556-T589 CarbonylContact O-C 3.48Å; I556-T589 WeakPolarHBondContact O-CA 3.23Å; R586-T589 PolarHBondContact NH2-OG1 2.02Å; T589-G591 WeakPolarHBondContact CG2-O 3.27Å
590M91.6Very high82.4Confident21 Ų2157.8 Ų57.810%0.10331%0.305CS..EExtended strand (participates in β ladder)trans-83.4-30.3-177.8179.4157.3-81.100113F504 F517 I519 I556 V558 Y569F504-M590 HydrophobicContact CD2-SD 4.44Å; F504-M590 HydrophobicContact CE2-CG 4.42Å; F504-M590 HydrophobicContact CE2-SD 3.71Å; F517-M590 HydrophobicContact CB-SD 4.09Å; F517-M590 WeakPolarHBondContact O-CE 3.13Å; I519-M590 WeakPolarHBondContact CD1-O 3.35Å; I519-M590 HydrophobicContact CG1-CG 4.2Å; I519-M590 HydrophobicContact CG2-CG 4.02Å; I556-M590 PolarHBondContact O-N 3.15Å; V558-M590 HydrophobicContact CG2-CB 3.64Å; V558-M590 HydrophobicContact CG2-CE 3.94Å; V558-M590 HydrophobicContact CG2-SD 4.4Å; Y569-M590 HydrophobicContact CD1-CE 4.44Å; Y569-M590 HydrophobicContact CD1-SD 3.89Å; Y569-M590 HydrophobicContact CE1-CE 3.73Å; Y569-M590 HydrophobicContact CE1-SD 3.66Å
591G93Very high82.7Confident1 Ų159.1 Ų59.11%0.0131%0.307CS..EExtended strand (participates in β ladder)trans170.4-159.3-174.300000108.3A542 I556 T589A542-G591 CarbonylContact O-C 3.59Å; A542-G591 WeakPolarHBondContact O-CA 2.99Å; I556-G591 PolarHBondContact N-O 3.31Å; T589-G591 WeakPolarHBondContact CG2-O 3.27Å
592Y93Very high83.1Confident53 Ų5349.7 Ų49.721%0.20827%0.27CS..EExtended strand (participates in β ladder)trans-132.9137.5-176-60.4-96.6000110.8A542 L545 M553 Q554 P555A542-Y592 PolarHBondContact N-O 3.16Å; A542-Y592 VanDerWaalsContact N-O 3.11Å; A542-Y592 PolarHBondContact O-N 2.83Å; L545-Y592 HydrophobicContact CB-CD1 4.07Å; L545-Y592 HydrophobicContact CB-CE1 3.68Å; L545-Y592 HydrophobicContact CB-CE2 4.27Å; L545-Y592 HydrophobicContact CD1-CD1 3.67Å; L545-Y592 HydrophobicContact CD1-CE1 3.84Å; L545-Y592 HydrophobicContact CD1-CG 4.47Å; L545-Y592 HydrophobicContact CG-CD1 4.47Å; L545-Y592 HydrophobicContact CG-CE1 4.26Å; L545-Y592 VanDerWaalsContact N-CE2 3.29Å; M553-Y592 HydrophobicContact CE-CG 3.96Å; Q554-Y592 VanDerWaalsContact O-CA 3.28Å; Q554-Y592 WeakPolarHBondContact O-CA 2.93Å; P555-Y592 HydrophobicContact CB-CD1 4.2Å; P555-Y592 HydrophobicContact CB-CE1 3.93Å
593A91.8Very high83.5Confident0 Ų048.3 Ų48.30%027%0.269CS..EExtended strand (participates in β ladder)trans-132.6-179.5178.900000109.4M553 Q554 I556 I571 F644 Y645 V646M553-A593 CarbonylContact C-O 3.4Å; M553-A593 WeakPolarHBondContact CA-O 3.07Å; Q554-A593 PolarHBondContact N-O 3.42Å; Q554-A593 PolarHBondContact O-N 3.22Å; I556-A593 HydrophobicContact CD1-CB 3.72Å; I556-A593 HydrophobicContact CG1-CB 3.67Å; I571-A593 HydrophobicContact CG2-CB 4.28Å; A593-F644 HydrophobicContact CB-CB 4.06Å; A593-F644 HydrophobicContact CB-CD2 3.5Å; A593-F644 HydrophobicContact CB-CE2 4.18Å; A593-F644 HydrophobicContact CB-CG 3.98Å; A593-Y645 WeakPolarHBondContact CB-O 3.45Å; A593-V646 HydrophobicContact CB-CG1 4.25Å
594V82.9Confident83.7Confident0 Ų048 Ų480%026%0.258CS..BIsolated β-bridgetrans-121.3151.2177.4-63.30000110.7C550 F552 M553 G596 M599 C600 A602 Y645 W647C550-V594 VanDerWaalsContact SG-CG1 3.52Å; F552-V594 HydrophobicContact CB-CG1 4.3Å; M553-V594 HydrophobicContact CG-CG1 4.46Å; V594-G596 WeakPolarHBondContact CG2-O 3.41Å; V594-M599 HydrophobicContact CB-CB 3.88Å; V594-M599 HydrophobicContact CG1-CB 4.3Å; V594-M599 HydrophobicContact CG2-CB 3.79Å; V594-C600 HydrophobicContact CG1-CB 4.5Å; V594-A602 HydrophobicContact CG2-CB 3.4Å; V594-Y645 PolarHBondContact N-O 3.18Å; V594-Y645 PolarHBondContact O-N 2.75Å; V594-W647 HydrophobicContact CG1-CH2 4.1Å; V594-W647 HydrophobicContact CG1-CZ2 4.27Å
595P75.5Confident83.5Confident60 Ų6047.4 Ų47.439%0.3926%0.257SS..SBendtrans-76.8-20.7-176.129.4-34.8000114.3F552 I571 M599F552-P595 WeakPolarHBondContact O-CD 3.29Å; I571-P595 HydrophobicContact CD1-CB 3.86Å; P595-M599 HydrophobicContact CG-SD 3.88Å
596G56.9Low83.5Confident14 Ų1442.8 Ų42.814%0.14423%0.229CC..SBendtrans-120.4151.6-174.800000113.6V594 M599V594-G596 WeakPolarHBondContact CG2-O 3.41Å; G596-M599 PolarHBondContact N-SD 3.24Å; G596-M599 VanDerWaalsContact N-SD 3.43Å; G596-M599 WeakPolarHBondContact O-CB 3.34Å
597K70.2Confident82.9Confident119 Ų11938.7 Ų38.752%0.51721%0.213SC..THydrogen-bonded Turntrans-60.6143.5169.1-161.9-167.5165.7-1460109.4M599 Y645K597-M599 PolarHBondContact O-N 2.88Å; K597-Y645 HydrophobicContact CB-CD1 3.78Å; K597-Y645 HydrophobicContact CB-CE1 3.36Å; K597-Y645 HydrophobicContact CB-CE2 4.23Å; K597-Y645 HydrophobicContact CB-CG 4.37Å; K597-Y645 HydrophobicContact CD-CE1 4.42Å; K597-Y645 HydrophobicContact CG-CD1 3.92Å; K597-Y645 HydrophobicContact CG-CE1 3.6Å; K597-Y645 VanDerWaalsContact N-CE2 3.26Å
598D75.4Confident82.6Confident79 Ų7936 Ų3642%0.42219%0.194SC..THydrogen-bonded Turntrans64.9-2.9176.7-54.4-50.8000114.6C600 K601 A602 T603D598-C600 PolarHBondContact O-N 3.13Å; D598-K601 PolarHBondContact O-N 3.29Å; D598-A602 WeakPolarHBondContact CA-O 3.42Å; D598-A602 PolarHBondContact N-O 3.29Å; D598-T603 WeakPolarHBondContact OD1-CG2 3.48Å
599M75.4Confident82Confident54 Ų5434.7 Ų34.727%0.26618%0.181SC..G310 helixtrans-61122.8167.9-69.6-173.7175.700108.8F552 V594 P595 G596 K597 K601 A602F552-M599 HydrophobicContact CB-SD 4.11Å; F552-M599 HydrophobicContact CD2-CB 4.46Å; F552-M599 HydrophobicContact CG-SD 4.23Å; V594-M599 HydrophobicContact CB-CB 3.88Å; V594-M599 HydrophobicContact CG1-CB 4.3Å; V594-M599 HydrophobicContact CG2-CB 3.79Å; P595-M599 HydrophobicContact CG-SD 3.88Å; G596-M599 PolarHBondContact N-SD 3.24Å; G596-M599 VanDerWaalsContact N-SD 3.43Å; G596-M599 WeakPolarHBondContact O-CB 3.34Å; K597-M599 PolarHBondContact O-N 2.88Å; M599-K601 PolarHBondContact O-N 3.05Å; M599-K601 VanDerWaalsContact O-N 3.09Å; M599-A602 VanDerWaalsContact O-CB 3.27Å; M599-A602 WeakPolarHBondContact O-CB 3.41Å; M599-A602 PolarHBondContact O-N 2.72Å
600C82.9Confident81.3Confident0 Ų036.3 Ų36.30%018%0.18CC..G310 helixtrans55.426.7-176-50.10000113.5C493 G494 Q495 I496 C550 V594 D598 A602 W647C493-C600 VanDerWaalsContact O-CA 3.3Å; C493-C600 WeakPolarHBondContact O-CA 3.34Å; C493-C600 PolarHBondContact O-N 2.99Å; C493-C600 PolarHBondContact O-SG 2.75Å; G494-C600 WeakPolarHBondContact O-CA 3.42Å; Q495-C600 WeakPolarHBondContact O-CB 3.49Å; I496-C600 WeakPolarHBondContact CA-O 3.35Å; I496-C600 WeakPolarHBondContact CG1-O 3.49Å; I496-C600 PolarHBondContact N-O 2.99Å; C550-C600 WeakPolarHBondContact CA-SG 3.13Å; C550-C600 HydrophobicContact CB-CB 3.61Å; C550-C600 WeakPolarHBondContact CB-SG 3.34Å; C550-C600 WeakPolarHBondContact SG-CB 3.12Å; C550-C600 CovalentContact SG-SG 1.98Å; C550-C600 PolarHBondContact SG-SG 3.18Å; V594-C600 HydrophobicContact CG1-CB 4.5Å; D598-C600 PolarHBondContact O-N 3.13Å; C600-A602 VanDerWaalsContact C-N 3.3Å; C600-A602 PolarHBondContact O-N 3.13Å; C600-W647 HydrophobicContact CB-CZ2 3.74Å; C600-W647 PolarHBondContact O-NE1 3.06Å
601K82Confident80.8Confident103 Ų10337 Ų3745%0.44818%0.183SC..G310 helixtrans65.222.2-173-42.9-179.9177.1159.60114.6I496 D598 M599 T603I496-K601 HydrophobicContact CD1-CB 4Å; I496-K601 HydrophobicContact CD1-CD 3.82Å; I496-K601 HydrophobicContact CD1-CG 4.43Å; I496-K601 HydrophobicContact CG1-CB 3.63Å; I496-K601 HydrophobicContact CG1-CD 3.83Å; I496-K601 HydrophobicContact CG1-CG 4.05Å; D598-K601 PolarHBondContact O-N 3.29Å; M599-K601 PolarHBondContact O-N 3.05Å; M599-K601 VanDerWaalsContact O-N 3.09Å; K601-T603 PolarHBondContact O-N 3.34Å
602A83.1Confident79.6Confident0 Ų040.8 Ų40.80%021%0.207CC..  trans-77.2114.2171.900000110.2V594 D598 M599 C600 V646 W647V594-A602 HydrophobicContact CG2-CB 3.4Å; D598-A602 WeakPolarHBondContact CA-O 3.42Å; D598-A602 PolarHBondContact N-O 3.29Å; M599-A602 VanDerWaalsContact O-CB 3.27Å; M599-A602 WeakPolarHBondContact O-CB 3.41Å; M599-A602 PolarHBondContact O-N 2.72Å; C600-A602 VanDerWaalsContact C-N 3.3Å; C600-A602 PolarHBondContact O-N 3.13Å; A602-V646 CarbonylContact C-O 3.51Å; A602-W647 HydrophobicContact CB-CD2 4.08Å; A602-W647 HydrophobicContact CB-CG 4.26Å; A602-W647 HydrophobicContact CB-CZ2 4.25Å
603T81.5Confident78.5Confident74 Ų7443.5 Ų43.545%0.45423%0.233SC..  trans-108.4-17.5-171.657.30000113.5D598 K601 V646D598-T603 WeakPolarHBondContact OD1-CG2 3.48Å; K601-T603 PolarHBondContact O-N 3.34Å; T603-V646 PolarHBondContact N-O 2.81Å
604T86.4Confident77.7Confident38 Ų3846.3 Ų46.323%0.23325%0.247CC..EExtended strand (participates in β ladder)trans-96.2111.2-170-59.90000110.5A538 Y645 V646A538-T604 WeakPolarHBondContact O-CG2 3.37Å; T604-Y645 CarbonylContact O-C 3.4Å; T604-Y645 WeakPolarHBondContact O-CA 3.44Å; T604-V646 WeakPolarHBondContact CB-O 3.47Å; T604-V646 HydrophobicContact CG2-CG2 3.94Å; T604-V646 PolarHBondContact N-O 2.72Å; T604-V646 WeakPolarHBondContact O-CG2 3.38Å; T604-V646 PolarHBondContact O-N 3.45Å
605G81.9Confident77.4Confident3 Ų346.8 Ų46.83%0.03125%0.252CS..EExtended strand (participates in β ladder)trans-77.2142.7176.900000112.8Y607 S620G605-Y607 WeakPolarHBondContact O-CD2 3.41Å; G605-Y607 WeakPolarHBondContact O-CE2 3.2Å; G605-S620 WeakPolarHBondContact O-CA 3.46Å
606I88.9Confident77.8Confident0 Ų045.4 Ų45.40%024%0.24CC..EExtended strand (participates in β ladder)trans-101.7106.8168.9-57.8-54.7000109F504 A538 Q618 L619 V642 E643 F644 V646F504-I606 HydrophobicContact CD1-CD1 4.33Å; F504-I606 HydrophobicContact CE1-CD1 4.28Å; F504-I606 HydrophobicContact CE1-CG1 4.36Å; A538-I606 HydrophobicContact CB-CD1 4.28Å; I606-Q618 HydrophobicContact CG2-CB 3.86Å; I606-L619 CarbonylContact C-O 3.55Å; I606-L619 WeakPolarHBondContact CA-O 3.41Å; I606-V642 CarbonylContact O-C 3.57Å; I606-V642 WeakPolarHBondContact O-CA 3.31Å; I606-E643 PolarHBondContact O-N 3.33Å; I606-F644 HydrophobicContact CB-CD2 4.17Å; I606-F644 HydrophobicContact CB-CE2 3.99Å; I606-F644 HydrophobicContact CB-CZ 4.18Å; I606-F644 HydrophobicContact CG1-CD2 3.81Å; I606-F644 HydrophobicContact CG1-CE2 3.46Å; I606-F644 VanDerWaalsContact CG1-CE2 3.46Å; I606-F644 HydrophobicContact CG1-CZ 4.02Å; I606-F644 HydrophobicContact CG2-CE1 4.43Å; I606-F644 HydrophobicContact CG2-CE2 4.38Å; I606-F644 HydrophobicContact CG2-CZ 4.1Å; I606-F644 PolarHBondContact N-O 3.01Å; I606-V646 HydrophobicContact CD1-CG2 3.94Å; I606-V646 HydrophobicContact CG1-CG1 4.07Å; I606-V646 HydrophobicContact CG1-CG2 4.22Å
607Y79.6Confident79.2Confident46 Ų4645 Ų4518%0.1824%0.235CC..EExtended strand (participates in β ladder)trans-90.2118.7-173.2-63.5-96.2000110.5G605 Q618 L619 L622 V625 W639 V642G605-Y607 WeakPolarHBondContact O-CD2 3.41Å; G605-Y607 WeakPolarHBondContact O-CE2 3.2Å; Y607-Q618 CarbonylContact O-C 3.51Å; Y607-Q618 VanDerWaalsContact O-CA 3.23Å; Y607-Q618 WeakPolarHBondContact O-CA 3.4Å; Y607-L619 WeakPolarHBondContact CB-O 3.42Å; Y607-L619 WeakPolarHBondContact CD2-O 3.06Å; Y607-L619 PolarHBondContact N-O 3.35Å; Y607-L619 PolarHBondContact O-N 2.84Å; Y607-L622 HydrophobicContact CE1-CD2 4.33Å; Y607-L622 HydrophobicContact CE2-CD2 3.84Å; Y607-L622 WeakPolarHBondContact OH-CD2 3.25Å; Y607-V625 HydrophobicContact CD1-CG1 3.95Å; Y607-V625 HydrophobicContact CD1-CG2 4.27Å; Y607-V625 HydrophobicContact CD2-CG2 3.88Å; Y607-V625 HydrophobicContact CG-CG1 4.21Å; Y607-V625 HydrophobicContact CG-CG2 3.71Å; Y607-W639 AromaticContact CD1-CH2 3.37Å; Y607-W639 HydrophobicContact CD1-CH2 3.37Å; Y607-W639 HydrophobicContact CD1-CZ2 4.29Å; Y607-W639 AromaticContact CD1-CZ3 3.9Å; Y607-W639 HydrophobicContact CD1-CZ3 3.9Å; Y607-W639 HydrophobicContact CE1-CH2 4.33Å; Y607-W639 HydrophobicContact CG-CH2 4.08Å; Y607-W639 HydrophobicContact CG-CZ3 4.27Å; Y607-V642 HydrophobicContact CD1-CG2 3.86Å; Y607-V642 HydrophobicContact CE1-CG2 3.65Å
608T80.8Confident80.1Confident1 Ų139.6 Ų39.61%0.00621%0.212CC..EExtended strand (participates in β ladder)trans-96.3134.6179.7-60.50000111.4F616 Q618 W639 R640 G641 E643T608-F616 HydrophobicContact CG2-CD1 3.91Å; T608-Q618 HydrophobicContact CG2-CG 4.14Å; T608-Q618 WeakPolarHBondContact OG1-CG 3Å; T608-Q618 PolarHBondContact OG1-NE2 3.08Å; T608-Q618 VanDerWaalsContact OG1-NE2 3.08Å; T608-W639 VanDerWaalsContact O-CE3 3.3Å; T608-W639 WeakPolarHBondContact O-CZ3 3.42Å; T608-R640 HydrophobicContact CG2-CB 3.94Å; T608-R640 HydrophobicContact CG2-CG 4.34Å; T608-R640 WeakPolarHBondContact O-CA 3.35Å; T608-R640 WeakPolarHBondContact O-CB 3.33Å; T608-R640 PolarHBondContact O-N 2.8Å; T608-G641 PolarHBondContact N-O 3.37Å; T608-E643 WeakPolarHBondContact CB-OE2 3.37Å; T608-E643 PolarHBondContact OG1-OE2 3.4Å
609F77.4Confident80.6Confident1 Ų135.9 Ų35.90%0.00419%0.192CC..EExtended strand (participates in β ladder)trans-126.6149.1168-62.5-107.3000109.8F616 V617 L619 V625 L628 L629 Y637 H638 W639F609-F616 CarbonylContact O-C 3.59Å; F609-F616 VanDerWaalsContact O-CA 3.3Å; F609-F616 WeakPolarHBondContact O-CA 3.43Å; F609-V617 HydrophobicContact CB-CG1 3.7Å; F609-V617 HydrophobicContact CG-CG1 4.48Å; F609-V617 PolarHBondContact N-O 3.26Å; F609-V617 PolarHBondContact O-N 3.4Å; F609-L619 HydrophobicContact CD2-CD1 4.4Å; F609-L619 HydrophobicContact CE2-CD1 4.27Å; F609-V625 HydrophobicContact CE2-CG1 4.2Å; F609-V625 HydrophobicContact CE2-CG2 4.29Å; F609-V625 HydrophobicContact CZ-CG1 3.93Å; F609-L628 HydrophobicContact CD1-CB 4.15Å; F609-L628 HydrophobicContact CD1-CD1 4.19Å; F609-L628 HydrophobicContact CD1-CD2 4.48Å; F609-L628 HydrophobicContact CD2-CD1 3.85Å; F609-L628 HydrophobicContact CE1-CB 3.66Å; F609-L628 HydrophobicContact CE1-CD1 4.23Å; F609-L628 HydrophobicContact CE1-CG 4.47Å; F609-L628 HydrophobicContact CE2-CB 4.49Å; F609-L628 HydrophobicContact CE2-CD1 3.9Å; F609-L628 HydrophobicContact CG-CD1 4.01Å; F609-L628 HydrophobicContact CZ-CB 3.85Å; F609-L628 HydrophobicContact CZ-CD1 4.08Å; F609-L629 HydrophobicContact CE1-CD2 3.89Å; F609-L629 HydrophobicContact CE1-CG 4.12Å; F609-L629 HydrophobicContact CZ-CD2 4.22Å; F609-L629 HydrophobicContact CZ-CG 4.11Å; F609-Y637 HydrophobicContact CB-CD1 4.07Å; F609-H638 CarbonylContact C-O 3.54Å; F609-H638 VanDerWaalsContact CA-O 3.24Å; F609-H638 WeakPolarHBondContact CA-O 3.5Å; F609-W639 HydrophobicContact CD1-CB 4.24Å; F609-W639 HydrophobicContact CD1-CE3 4.01Å; F609-W639 HydrophobicContact CD2-CE3 4Å; F609-W639 HydrophobicContact CD2-CZ3 4.15Å; F609-W639 HydrophobicContact CE1-CB 4.11Å; F609-W639 HydrophobicContact CE1-CD2 4.39Å; F609-W639 AromaticContact CE1-CE3 3.63Å; F609-W639 HydrophobicContact CE1-CE3 3.63Å; F609-W639 HydrophobicContact CE1-CZ3 4.48Å; F609-W639 AromaticContact CE2-CE3 3.61Å; F609-W639 HydrophobicContact CE2-CE3 3.61Å; F609-W639 AromaticContact CE2-CZ3 3.66Å; F609-W639 HydrophobicContact CE2-CZ3 3.66Å; F609-W639 HydrophobicContact CG-CE3 4.18Å; F609-W639 HydrophobicContact CZ-CD2 4.43Å; F609-W639 AromaticContact CZ-CE3 3.42Å; F609-W639 HydrophobicContact CZ-CE3 3.42Å; F609-W639 VanDerWaalsContact CZ-CE3 3.42Å; F609-W639 AromaticContact CZ-CZ3 3.86Å; F609-W639 HydrophobicContact CZ-CZ3 3.86Å
610R78.2Confident81.1Confident95 Ų9534.6 Ų34.636%0.35819%0.188SC..EExtended strand (participates in β ladder)trans-126.9127.3-179.7-176.7-173178.5-155.11.6110.9F616 H638 R640R610-F616 HydrophobicContact CB-CD1 3.86Å; R610-F616 HydrophobicContact CB-CE1 3.86Å; R610-F616 HydrophobicContact CG-CD1 4.03Å; R610-F616 HydrophobicContact CG-CE1 3.75Å; R610-F616 HydrophobicContact CG-CZ 4.27Å; R610-H638 PolarHBondContact N-O 3.19Å; R610-H638 PolarHBondContact O-N 2.88Å; R610-R640 HydrophobicContact CB-CG 3.75Å
611H80Confident80.9Confident36 Ų3638.6 Ų38.617%0.16721%0.209CC..EExtended strand (participates in β ladder)trans-103.7135.5165-173.1-59.6000109.2C613 L614 G615 G636 Y637H611-C613 PolarHBondContact ND1-N 2.87Å; H611-C613 PolarHBondContact O-N 2.81Å; H611-L614 HydrophobicContact CB-CB 3.87Å; H611-L614 HydrophobicContact CB-CG 4.43Å; H611-L614 PolarHBondContact ND1-N 2.73Å; H611-G615 PolarHBondContact N-O 3.35Å; H611-G615 WeakPolarHBondContact O-CA 3.31Å; H611-G615 PolarHBondContact O-N 3.49Å; H611-G636 VanDerWaalsContact CD2-C 3.41Å; H611-G636 PolarHBondContact CD2-O 3.24Å; H611-G636 VanDerWaalsContact CD2-O 3.25Å; H611-Y637 HydrophobicContact CB-CD1 3.66Å; H611-Y637 HydrophobicContact CB-CD2 3.97Å; H611-Y637 HydrophobicContact CB-CE1 3.6Å; H611-Y637 HydrophobicContact CB-CE2 3.94Å; H611-Y637 HydrophobicContact CB-CG 3.86Å; H611-Y637 AromaticContact CD2-CD2 3.93Å
612P68.9Low80.5Confident81 Ų8138.3 Ų38.353%0.52621%0.212SC..THydrogen-bonded Turntrans-53.1-47-179.4-28.334.9000113.9
613C70.1Confident80.1Confident109 Ų10942 Ų4274%0.73624%0.235SC*.THydrogen-bonded Turntrans-85.3-42.6177.2-50.70000114.7H611H611-C613 PolarHBondContact ND1-N 2.87Å; H611-C613 PolarHBondContact O-N 2.81Å
614L74.6Confident79.8Confident59 Ų5940 Ų4031%0.30922%0.222SC..THydrogen-bonded Turntrans-88.3-7.7-170.5-53.1177.3000114K566 H611 Y637K566-L614 VanDerWaalsContact CD-O 3.29Å; K566-L614 WeakPolarHBondContact CD-O 3.29Å; K566-L614 WeakPolarHBondContact CE-O 3.36Å; K566-L614 PolarHBondContact NZ-O 3.3Å; H611-L614 HydrophobicContact CB-CB 3.87Å; H611-L614 HydrophobicContact CB-CG 4.43Å; H611-L614 PolarHBondContact ND1-N 2.73Å; L614-Y637 HydrophobicContact CB-CE2 4.38Å; L614-Y637 VanDerWaalsContact CB-OH 3.28Å; L614-Y637 WeakPolarHBondContact CB-OH 3.43Å; L614-Y637 HydrophobicContact CD1-CE2 3.82Å
615G76.7Confident78.9Confident10 Ų1038.5 Ų38.510%0.10321%0.212CC..EExtended strand (participates in β ladder)trans81.9-150.3178.300000113.2H611H611-G615 PolarHBondContact N-O 3.35Å; H611-G615 WeakPolarHBondContact O-CA 3.31Å; H611-G615 PolarHBondContact O-N 3.49Å
616F83.5Confident78.1Confident31 Ų3144.5 Ų44.514%0.13624%0.237CC..EExtended strand (participates in β ladder)trans-92.4145.3-175.1-59.1-83.3000112.3I568 Y584 T608 F609 R610I568-F616 HydrophobicContact CB-CD2 4.07Å; I568-F616 HydrophobicContact CB-CE2 4.49Å; I568-F616 HydrophobicContact CB-CG 4.41Å; I568-F616 HydrophobicContact CD1-CD1 4.03Å; I568-F616 HydrophobicContact CD1-CD2 4.21Å; I568-F616 HydrophobicContact CD1-CE1 3.99Å; I568-F616 HydrophobicContact CD1-CE2 4.19Å; I568-F616 HydrophobicContact CD1-CG 4.13Å; I568-F616 HydrophobicContact CD1-CZ 4.08Å; I568-F616 HydrophobicContact CG1-CG 4.47Å; Y584-F616 HydrophobicContact CE2-CE2 4.5Å; T608-F616 HydrophobicContact CG2-CD1 3.91Å; F609-F616 CarbonylContact O-C 3.59Å; F609-F616 VanDerWaalsContact O-CA 3.3Å; F609-F616 WeakPolarHBondContact O-CA 3.43Å; R610-F616 HydrophobicContact CB-CD1 3.86Å; R610-F616 HydrophobicContact CB-CE1 3.86Å; R610-F616 HydrophobicContact CG-CD1 4.03Å; R610-F616 HydrophobicContact CG-CE1 3.75Å; R610-F616 HydrophobicContact CG-CZ 4.27Å
617V86.7Confident77.3Confident7 Ų748.2 Ų48.24%0.04225%0.254CS..EExtended strand (participates in β ladder)trans-126.3135.4162.263.40000108.2F609 L619 L628 Y637F609-V617 HydrophobicContact CB-CG1 3.7Å; F609-V617 HydrophobicContact CG-CG1 4.48Å; F609-V617 PolarHBondContact N-O 3.26Å; F609-V617 PolarHBondContact O-N 3.4Å; V617-L619 HydrophobicContact CG2-CD2 3.78Å; V617-L619 HydrophobicContact CG2-CG 4.12Å; V617-L628 HydrophobicContact CG1-CD1 4.47Å; V617-Y637 HydrophobicContact CB-CD1 4.43Å; V617-Y637 HydrophobicContact CG1-CD1 3.49Å; V617-Y637 VanDerWaalsContact CG1-CD1 3.49Å; V617-Y637 HydrophobicContact CG1-CE1 3.5Å; V617-Y637 VanDerWaalsContact CG1-CE1 3.5Å; V617-Y637 HydrophobicContact CG1-CG 4.31Å; V617-Y637 HydrophobicContact CB-CE1 3.95Å
618Q89Confident76.7Confident5 Ų546.3 Ų46.32%0.02325%0.246CC..EExtended strand (participates in β ladder)trans-122.7131.5178.3-58.2-180-90.100108.8F517 Y569 I606 Y607 T608F517-Q618 HydrophobicContact CE2-CB 3.9Å; F517-Q618 HydrophobicContact CZ-CB 4.29Å; F517-Q618 WeakPolarHBondContact CZ-O 2.98Å; Y569-Q618 PolarHBondContact O-NE2 3.21Å; Y569-Q618 PolarHBondContact O-OE1 3.42Å; I606-Q618 HydrophobicContact CG2-CB 3.86Å; Y607-Q618 CarbonylContact O-C 3.51Å; Y607-Q618 VanDerWaalsContact O-CA 3.23Å; Y607-Q618 WeakPolarHBondContact O-CA 3.4Å; T608-Q618 HydrophobicContact CG2-CG 4.14Å; T608-Q618 WeakPolarHBondContact OG1-CG 3Å; T608-Q618 PolarHBondContact OG1-NE2 3.08Å; T608-Q618 VanDerWaalsContact OG1-NE2 3.08Å
619L85.6Confident75.5Confident0 Ų051.1 Ų51.10%027%0.272CS..EExtended strand (participates in β ladder)trans-133.2151.9-168.3-57.1177.2000110.2I606 Y607 F609 V617 D624 V625 L628 W634I606-L619 CarbonylContact C-O 3.55Å; I606-L619 WeakPolarHBondContact CA-O 3.41Å; Y607-L619 WeakPolarHBondContact CB-O 3.42Å; Y607-L619 WeakPolarHBondContact CD2-O 3.06Å; Y607-L619 PolarHBondContact N-O 3.35Å; Y607-L619 PolarHBondContact O-N 2.84Å; F609-L619 HydrophobicContact CD2-CD1 4.4Å; F609-L619 HydrophobicContact CE2-CD1 4.27Å; V617-L619 HydrophobicContact CG2-CD2 3.78Å; V617-L619 HydrophobicContact CG2-CG 4.12Å; L619-D624 HydrophobicContact CD1-CB 4.11Å; L619-V625 HydrophobicContact CB-CG2 3.91Å; L619-V625 HydrophobicContact CD1-CG2 4.24Å; L619-L628 HydrophobicContact CD1-CD1 3.27Å; L619-W634 HydrophobicContact CD1-CZ3 4.09Å
620S85.6Confident75Confident27 Ų2756.3 Ų56.319%0.18930%0.296CS..  trans-115.4-24.7167.260.60000113.2A538 G605 L622A538-S620 VanDerWaalsContact CA-OG 3.25Å; A538-S620 WeakPolarHBondContact CA-OG 3.35Å; A538-S620 WeakPolarHBondContact CB-OG 3.25Å; A538-S620 WeakPolarHBondContact O-CB 3.36Å; A538-S620 PolarHBondContact O-OG 2.98Å; G605-S620 WeakPolarHBondContact O-CA 3.46Å; S620-L622 PolarHBondContact O-N 2.77Å
621N78.7Confident74.2Confident84 Ų8455.5 Ų55.545%0.44930%0.299SS..  trans-71.8111.9-178.6-172-40000110.7T623 D624 V625N621-T623 PolarHBondContact O-N 3.27Å; N621-T623 PolarHBondContact OD1-OG1 3.06Å; N621-T623 PolarHBondContact OD1-N 2.8Å; N621-T623 WeakPolarHBondContact OD1-CB 3.4Å; N621-T623 WeakPolarHBondContact OD1-CA 3.33Å; N621-T623 VanDerWaalsContact O-N 3.13Å; N621-D624 PolarHBondContact O-N 3.48Å; N621-D624 VanDerWaalsContact O-N 3.08Å; N621-V625 WeakPolarHBondContact O-CG2 3.36Å; N621-V625 PolarHBondContact O-N 3.33Å; N621-V625 VanDerWaalsContact O-N 3.07Å
622L73.7Confident73Confident97 Ų9760.2 Ų60.251%0.50832%0.321SS..Hα-helixtrans-57.8-27.1179.6-67.3177.6000113.7Y607 S620 K626Y607-L622 HydrophobicContact CE1-CD2 4.33Å; Y607-L622 HydrophobicContact CE2-CD2 3.84Å; Y607-L622 WeakPolarHBondContact OH-CD2 3.25Å; S620-L622 PolarHBondContact O-N 2.77Å; L622-K626 VanDerWaalsContact O-CG 3.24Å; L622-K626 PolarHBondContact O-N 3.32Å; L622-K626 WeakPolarHBondContact O-CG 3.44Å; L622-K626 WeakPolarHBondContact O-CB 3.25Å
623T75.3Confident72.6Confident79 Ų7960.1 Ų60.149%0.48531%0.312SS..Hα-helixtrans-67.8-43.5176.7-50.10000111.4N621 K627N621-T623 PolarHBondContact O-N 3.27Å; N621-T623 PolarHBondContact OD1-OG1 3.06Å; N621-T623 PolarHBondContact OD1-N 2.8Å; N621-T623 WeakPolarHBondContact OD1-CB 3.4Å; N621-T623 WeakPolarHBondContact OD1-CA 3.33Å; N621-T623 VanDerWaalsContact O-N 3.13Å; T623-K627 WeakPolarHBondContact O-CG 3.42Å; T623-K627 PolarHBondContact O-N 2.9Å; T623-K627 VanDerWaalsContact O-N 3.13Å; T623-K627 VanDerWaalsContact O-CG 3.31Å
624D73.5Confident72.5Confident31 Ų3159.7 Ų59.717%0.16630%0.295CS..Hα-helixtrans-71.1-37.1176.7-79.7-24.3000111.3L619 N621 K627 L628 K633 W634L619-D624 HydrophobicContact CD1-CB 4.11Å; N621-D624 PolarHBondContact O-N 3.48Å; N621-D624 VanDerWaalsContact O-N 3.08Å; D624-K627 PolarHBondContact O-N 3.15Å; D624-L628 PolarHBondContact O-N 2.92Å; D624-L628 VanDerWaalsContact O-N 3.07Å; D624-K633 IonicContact OD1-NZ 2.75Å; D624-W634 HydrophobicContact CB-CH2 4.27Å; D624-W634 HydrophobicContact CB-CZ3 4.18Å
625V68.2Low72.2Confident6 Ų663.6 Ų63.64%0.03631%0.312CS..Hα-helixtrans-60.3-48.2174.1173.40000110.7Y607 F609 L619 N621 K627 L628 L629Y607-V625 HydrophobicContact CD1-CG1 3.95Å; Y607-V625 HydrophobicContact CD1-CG2 4.27Å; Y607-V625 HydrophobicContact CD2-CG2 3.88Å; Y607-V625 HydrophobicContact CG-CG1 4.21Å; Y607-V625 HydrophobicContact CG-CG2 3.71Å; F609-V625 HydrophobicContact CE2-CG1 4.2Å; F609-V625 HydrophobicContact CE2-CG2 4.29Å; F609-V625 HydrophobicContact CZ-CG1 3.93Å; L619-V625 HydrophobicContact CB-CG2 3.91Å; L619-V625 HydrophobicContact CD1-CG2 4.24Å; N621-V625 WeakPolarHBondContact O-CG2 3.36Å; N621-V625 PolarHBondContact O-N 3.33Å; N621-V625 VanDerWaalsContact O-N 3.07Å; V625-K627 PolarHBondContact O-N 3.36Å; V625-L628 WeakPolarHBondContact O-CB 3.17Å; V625-L628 PolarHBondContact O-N 3.45Å; V625-L629 HydrophobicContact CG1-CD1 3.94Å; V625-L629 WeakPolarHBondContact O-CG 3.3Å; V625-L629 PolarHBondContact O-N 3.09Å
626K65.4Low72Confident129 Ų12964.5 Ų64.556%0.56132%0.321SS*.Hα-helixtrans-57.8-47.2175.9-77.6177.8179.5-171.10111.8L622 L628 L629 E630L622-K626 VanDerWaalsContact O-CG 3.24Å; L622-K626 PolarHBondContact O-N 3.32Å; L622-K626 WeakPolarHBondContact O-CG 3.44Å; L622-K626 WeakPolarHBondContact O-CB 3.25Å; K626-L628 VanDerWaalsContact C-N 3.28Å; K626-L628 PolarHBondContact O-N 3.37Å; K626-L629 PolarHBondContact O-N 2.92Å; K626-L629 VanDerWaalsContact O-N 3.15Å; K626-E630 PolarHBondContact O-N 2.84Å; K626-E630 WeakPolarHBondContact O-CB 3.27Å; K626-E630 WeakPolarHBondContact O-CG 3.39Å
627K72.4Confident71.3Confident79 Ų7964.4 Ų64.434%0.34332%0.32SS..Hα-helixtrans-61.1-32.9178.9-73.6174.7179.8179.10113.9T623 D624 V625 D631 Q632 K633T623-K627 WeakPolarHBondContact O-CG 3.42Å; T623-K627 PolarHBondContact O-N 2.9Å; T623-K627 VanDerWaalsContact O-N 3.13Å; T623-K627 VanDerWaalsContact O-CG 3.31Å; D624-K627 PolarHBondContact O-N 3.15Å; V625-K627 PolarHBondContact O-N 3.36Å; K627-D631 PolarHBondContact O-N 3.03Å; K627-Q632 PolarHBondContact O-N 3.19Å; K627-K633 HydrophobicContact CB-CB 4.06Å; K627-K633 HydrophobicContact CD-CD 4.35Å; K627-K633 PolarHBondContact O-N 3.34Å
628L66.7Low70.5Confident5 Ų569.4 Ų69.43%0.02634%0.343CS..Hα-helixtrans-72.3-43.6173.1-92.6162.9000112.6F609 V617 L619 D624 V625 K626 E630 D631 K633 W634 Y637F609-L628 HydrophobicContact CD1-CB 4.15Å; F609-L628 HydrophobicContact CD1-CD1 4.19Å; F609-L628 HydrophobicContact CD1-CD2 4.48Å; F609-L628 HydrophobicContact CD2-CD1 3.85Å; F609-L628 HydrophobicContact CE1-CB 3.66Å; F609-L628 HydrophobicContact CE1-CD1 4.23Å; F609-L628 HydrophobicContact CE1-CG 4.47Å; F609-L628 HydrophobicContact CE2-CB 4.49Å; F609-L628 HydrophobicContact CE2-CD1 3.9Å; F609-L628 HydrophobicContact CG-CD1 4.01Å; F609-L628 HydrophobicContact CZ-CB 3.85Å; F609-L628 HydrophobicContact CZ-CD1 4.08Å; V617-L628 HydrophobicContact CG1-CD1 4.47Å; L619-L628 HydrophobicContact CD1-CD1 3.27Å; D624-L628 PolarHBondContact O-N 2.92Å; D624-L628 VanDerWaalsContact O-N 3.07Å; V625-L628 WeakPolarHBondContact O-CB 3.17Å; V625-L628 PolarHBondContact O-N 3.45Å; K626-L628 VanDerWaalsContact C-N 3.28Å; K626-L628 PolarHBondContact O-N 3.37Å; L628-E630 PolarHBondContact O-N 3.28Å; L628-D631 PolarHBondContact O-N 3.2Å; L628-D631 VanDerWaalsContact O-N 3.1Å; L628-K633 WeakPolarHBondContact CD2-O 3.47Å; L628-W634 HydrophobicContact CD1-CZ3 3.84Å; L628-W634 HydrophobicContact CG-CZ3 4.14Å; L628-W634 HydrophobicContact CG-CE3 3.58Å; L628-W634 HydrophobicContact CD2-CE3 3.88Å; L628-W634 HydrophobicContact CD2-CB 3.86Å; L628-W634 HydrophobicContact CD1-CE3 3.61Å; L628-Y637 HydrophobicContact CD2-CD2 4.43Å; L628-Y637 HydrophobicContact CD2-CG 4.13Å
629L56.4Low69.5Low103 Ų10374.4 Ų74.454%0.53936%0.362SS..Hα-helixtrans-63.9-33.2178.4-70.7170.3000111.8F609 V625 K626 D631 W639F609-L629 HydrophobicContact CE1-CD2 3.89Å; F609-L629 HydrophobicContact CE1-CG 4.12Å; F609-L629 HydrophobicContact CZ-CD2 4.22Å; F609-L629 HydrophobicContact CZ-CG 4.11Å; V625-L629 HydrophobicContact CG1-CD1 3.94Å; V625-L629 WeakPolarHBondContact O-CG 3.3Å; V625-L629 PolarHBondContact O-N 3.09Å; K626-L629 PolarHBondContact O-N 2.92Å; K626-L629 VanDerWaalsContact O-N 3.15Å; L629-D631 VanDerWaalsContact C-N 3.26Å; L629-D631 PolarHBondContact O-N 3.41Å; L629-W639 HydrophobicContact CD2-CG 4.09Å; L629-W639 HydrophobicContact CD2-CB 3.98Å; L629-W639 HydrophobicContact CD2-CD2 4.36Å
630E65.8Low68.6Low109 Ų10981.5 Ų81.551%0.50939%0.388SS..THydrogen-bonded Turntrans-83.33.3176.3-66.3169.5-159.800113.2K626 L628 Q632K626-E630 PolarHBondContact O-N 2.84Å; K626-E630 WeakPolarHBondContact O-CB 3.27Å; K626-E630 WeakPolarHBondContact O-CG 3.39Å; L628-E630 PolarHBondContact O-N 3.28Å; E630-Q632 HydrophobicContact CB-CG 3.86Å; E630-Q632 PolarHBondContact O-N 2.64Å; E630-Q632 PolarHBondContact OE2-NE2 3.18Å; E630-Q632 PolarHBondContact OE2-OE1 2.94Å
631D61.8Low67Low79 Ų7981.1 Ų81.142%0.42239%0.388SS..THydrogen-bonded Turntrans53.218.8-175.2-154.536.8000114.4K627 L628 L629 K633 Q635K627-D631 PolarHBondContact O-N 3.03Å; L628-D631 PolarHBondContact O-N 3.2Å; L628-D631 VanDerWaalsContact O-N 3.1Å; L629-D631 VanDerWaalsContact C-N 3.26Å; L629-D631 PolarHBondContact O-N 3.41Å; D631-K633 VanDerWaalsContact C-N 3.31Å; D631-Q635 VanDerWaalsContact OD1-CA 3.27Å; D631-Q635 WeakPolarHBondContact OD1-CA 3.14Å
632Q53.7Low66.7Low134 Ų13479.7 Ų79.763%0.62638%0.382SS*.SBendtrans-76.7-21.3-179.4-71.81783.600112.3K627 E630K627-Q632 PolarHBondContact O-N 3.19Å; E630-Q632 HydrophobicContact CB-CG 3.86Å; E630-Q632 PolarHBondContact O-N 2.64Å; E630-Q632 PolarHBondContact OE2-NE2 3.18Å; E630-Q632 PolarHBondContact OE2-OE1 2.94Å
633K61.8Low66.9Low80 Ų8076.6 Ų76.635%0.34837%0.365SS..SBendtrans-148134-177.1-164.1-179.2177.5-169.30110.4D624 K627 L628 D631D624-K633 IonicContact OD1-NZ 2.75Å; K627-K633 HydrophobicContact CB-CB 4.06Å; K627-K633 HydrophobicContact CD-CD 4.35Å; K627-K633 PolarHBondContact O-N 3.34Å; L628-K633 WeakPolarHBondContact CD2-O 3.47Å; D631-K633 VanDerWaalsContact C-N 3.31Å
634W67.9Low67.4Low99 Ų9972.8 Ų72.838%0.37534%0.342SS..SBendtrans60.164.8-177.9-46.8-48.2000112.4L619 D624 L628 Y637L619-W634 HydrophobicContact CD1-CZ3 4.09Å; D624-W634 HydrophobicContact CB-CH2 4.27Å; D624-W634 HydrophobicContact CB-CZ3 4.18Å; L628-W634 HydrophobicContact CD1-CZ3 3.84Å; L628-W634 HydrophobicContact CG-CZ3 4.14Å; L628-W634 HydrophobicContact CG-CE3 3.58Å; L628-W634 HydrophobicContact CD2-CE3 3.88Å; L628-W634 HydrophobicContact CD2-CB 3.86Å; L628-W634 HydrophobicContact CD1-CE3 3.61Å; W634-Y637 WeakPolarHBondContact O-CD2 3.39Å; W634-Y637 VanDerWaalsContact O-CD2 3.3Å; W634-Y637 HydrophobicContact CB-CE2 4.17Å; W634-Y637 HydrophobicContact CB-CD2 3.9Å
635Q68.1Low68Low141 Ų14173.3 Ų73.366%0.65934%0.342SS*.THydrogen-bonded Turntrans-56.5147.8-178.6-66.8179.8-16.500113.1D631 Y637D631-Q635 VanDerWaalsContact OD1-CA 3.27Å; D631-Q635 WeakPolarHBondContact OD1-CA 3.14Å; Q635-Y637 VanDerWaalsContact C-N 3.34Å
636G71.4Confident69.1Low29 Ų2973 Ų7330%0.29934%0.341SS..THydrogen-bonded Turntrans82.94176.800000115.3H611H611-G636 VanDerWaalsContact CD2-C 3.41Å; H611-G636 PolarHBondContact CD2-O 3.24Å; H611-G636 VanDerWaalsContact CD2-O 3.25Å
637Y70.6Confident70.3Confident29 Ų2968.9 Ų68.911%0.11432%0.321CS..PPolyproline II helixtrans-84.7119.3169.6-85-90.2000110.5F609 H611 L614 V617 L628 W634 Q635F609-Y637 HydrophobicContact CB-CD1 4.07Å; H611-Y637 HydrophobicContact CB-CD1 3.66Å; H611-Y637 HydrophobicContact CB-CD2 3.97Å; H611-Y637 HydrophobicContact CB-CE1 3.6Å; H611-Y637 HydrophobicContact CB-CE2 3.94Å; H611-Y637 HydrophobicContact CB-CG 3.86Å; H611-Y637 AromaticContact CD2-CD2 3.93Å; L614-Y637 HydrophobicContact CB-CE2 4.38Å; L614-Y637 VanDerWaalsContact CB-OH 3.28Å; L614-Y637 WeakPolarHBondContact CB-OH 3.43Å; L614-Y637 HydrophobicContact CD1-CE2 3.82Å; V617-Y637 HydrophobicContact CB-CD1 4.43Å; V617-Y637 HydrophobicContact CG1-CD1 3.49Å; V617-Y637 VanDerWaalsContact CG1-CD1 3.49Å; V617-Y637 HydrophobicContact CG1-CE1 3.5Å; V617-Y637 VanDerWaalsContact CG1-CE1 3.5Å; V617-Y637 HydrophobicContact CG1-CG 4.31Å; V617-Y637 HydrophobicContact CB-CE1 3.95Å; L628-Y637 HydrophobicContact CD2-CD2 4.43Å; L628-Y637 HydrophobicContact CD2-CG 4.13Å; W634-Y637 WeakPolarHBondContact O-CD2 3.39Å; W634-Y637 VanDerWaalsContact O-CD2 3.3Å; W634-Y637 HydrophobicContact CB-CE2 4.17Å; W634-Y637 HydrophobicContact CB-CD2 3.9Å; Q635-Y637 VanDerWaalsContact C-N 3.34Å
638H68.1Low70.2Confident113 Ų11368.4 Ų68.452%0.52332%0.32SS..EExtended strand (participates in β ladder)trans-93.1135178.1-56.5-73.4000111.1F609 R610F609-H638 CarbonylContact C-O 3.54Å; F609-H638 VanDerWaalsContact CA-O 3.24Å; F609-H638 WeakPolarHBondContact CA-O 3.5Å; R610-H638 PolarHBondContact N-O 3.19Å; R610-H638 PolarHBondContact O-N 2.88Å
639W68.7Low70.4Confident110 Ų11071.7 Ų71.742%0.41734%0.336SS..EExtended strand (participates in β ladder)trans-57.5136174175.5-122000112Y607 T608 F609 L629 G641 V642Y607-W639 AromaticContact CD1-CH2 3.37Å; Y607-W639 HydrophobicContact CD1-CH2 3.37Å; Y607-W639 HydrophobicContact CD1-CZ2 4.29Å; Y607-W639 AromaticContact CD1-CZ3 3.9Å; Y607-W639 HydrophobicContact CD1-CZ3 3.9Å; Y607-W639 HydrophobicContact CE1-CH2 4.33Å; Y607-W639 HydrophobicContact CG-CH2 4.08Å; Y607-W639 HydrophobicContact CG-CZ3 4.27Å; T608-W639 VanDerWaalsContact O-CE3 3.3Å; T608-W639 WeakPolarHBondContact O-CZ3 3.42Å; F609-W639 HydrophobicContact CD1-CB 4.24Å; F609-W639 HydrophobicContact CD1-CE3 4.01Å; F609-W639 HydrophobicContact CD2-CE3 4Å; F609-W639 HydrophobicContact CD2-CZ3 4.15Å; F609-W639 HydrophobicContact CE1-CB 4.11Å; F609-W639 HydrophobicContact CE1-CD2 4.39Å; F609-W639 AromaticContact CE1-CE3 3.63Å; F609-W639 HydrophobicContact CE1-CE3 3.63Å; F609-W639 HydrophobicContact CE1-CZ3 4.48Å; F609-W639 AromaticContact CE2-CE3 3.61Å; F609-W639 HydrophobicContact CE2-CE3 3.61Å; F609-W639 AromaticContact CE2-CZ3 3.66Å; F609-W639 HydrophobicContact CE2-CZ3 3.66Å; F609-W639 HydrophobicContact CG-CE3 4.18Å; F609-W639 HydrophobicContact CZ-CD2 4.43Å; F609-W639 AromaticContact CZ-CE3 3.42Å; F609-W639 HydrophobicContact CZ-CE3 3.42Å; F609-W639 VanDerWaalsContact CZ-CE3 3.42Å; F609-W639 AromaticContact CZ-CZ3 3.86Å; F609-W639 HydrophobicContact CZ-CZ3 3.86Å; L629-W639 HydrophobicContact CD2-CG 4.09Å; L629-W639 HydrophobicContact CD2-CB 3.98Å; L629-W639 HydrophobicContact CD2-CD2 4.36Å; W639-G641 VanDerWaalsContact CH2-CA 3.48Å; W639-G641 WeakPolarHBondContact CH2-O 3.44Å; W639-G641 WeakPolarHBondContact CZ3-O 3.48Å; W639-V642 HydrophobicContact CH2-CG2 4.23Å; W639-V642 HydrophobicContact CZ2-CG2 4.46Å
640R66Low71.2Confident149 Ų14970 Ų7056%0.56232%0.324SS*.EExtended strand (participates in β ladder)trans-119.6-18.7178.3-70.7-74.2-64.7-164.2-0.4114.5T608 R610T608-R640 HydrophobicContact CG2-CB 3.94Å; T608-R640 HydrophobicContact CG2-CG 4.34Å; T608-R640 WeakPolarHBondContact O-CA 3.35Å; T608-R640 WeakPolarHBondContact O-CB 3.33Å; T608-R640 PolarHBondContact O-N 2.8Å; R610-R640 HydrophobicContact CB-CG 3.75Å
641G53.7Low71.5Confident18 Ų1867.7 Ų67.719%0.18631%0.314CS..EExtended strand (participates in β ladder)trans124.4175.6-177.100000113.4T608 W639T608-G641 PolarHBondContact N-O 3.37Å; W639-G641 VanDerWaalsContact CH2-CA 3.48Å; W639-G641 WeakPolarHBondContact CH2-O 3.44Å; W639-G641 WeakPolarHBondContact CZ3-O 3.48Å
642V71.3Confident72.1Confident54 Ų5467 Ų6733%0.32731%0.307SS..EExtended strand (participates in β ladder)trans-83.9123.6166.9-176.20000107.6I606 Y607 W639 Y645I606-V642 CarbonylContact O-C 3.57Å; I606-V642 WeakPolarHBondContact O-CA 3.31Å; Y607-V642 HydrophobicContact CD1-CG2 3.86Å; Y607-V642 HydrophobicContact CE1-CG2 3.65Å; W639-V642 HydrophobicContact CH2-CG2 4.23Å; W639-V642 HydrophobicContact CZ2-CG2 4.46Å; V642-Y645 HydrophobicContact CG1-CD2 4.22Å; V642-Y645 HydrophobicContact CG1-CE1 4.31Å; V642-Y645 HydrophobicContact CG1-CE2 3.69Å
643E77.7Confident73.3Confident32 Ų3262.5 Ų62.515%0.1529%0.286CS..EExtended strand (participates in β ladder)trans-80-41.5-176.1-158.876.7-151.500112.4Y569 T570 I606 T608Y569-E643 WeakPolarHBondContact O-CG 3.23Å; T570-E643 WeakPolarHBondContact CB-OE1 3.46Å; T570-E643 PolarHBondContact OG1-OE1 3.24Å; I606-E643 PolarHBondContact O-N 3.33Å; T608-E643 WeakPolarHBondContact CB-OE2 3.37Å; T608-E643 PolarHBondContact OG1-OE2 3.4Å
644F85.4Confident74.1Confident0 Ų061.3 Ų61.30%028%0.281CS..EExtended strand (participates in β ladder)trans-170.1170.917851.7-95.1000110.5F504 I556 Y569 I571 A593 I606 V646F504-F644 HydrophobicContact CE1-CE2 4.07Å; F504-F644 HydrophobicContact CE1-CZ 4.04Å; F504-F644 HydrophobicContact CZ-CE2 4.34Å; F504-F644 HydrophobicContact CZ-CZ 4.01Å; I556-F644 HydrophobicContact CD1-CE2 4.02Å; I556-F644 HydrophobicContact CD1-CZ 4.33Å; I556-F644 HydrophobicContact CG1-CE2 4.41Å; I556-F644 HydrophobicContact CG1-CZ 4.49Å; I556-F644 HydrophobicContact CG2-CE1 4.12Å; I556-F644 HydrophobicContact CG2-CZ 3.95Å; Y569-F644 WeakPolarHBondContact O-CE1 3.22Å; I571-F644 HydrophobicContact CD1-CB 3.53Å; I571-F644 HydrophobicContact CG1-CB 3.94Å; I571-F644 HydrophobicContact CG2-CB 4.23Å; I571-F644 HydrophobicContact CG2-CD1 4.23Å; I571-F644 HydrophobicContact CG2-CG 4.32Å; A593-F644 HydrophobicContact CB-CB 4.06Å; A593-F644 HydrophobicContact CB-CD2 3.5Å; A593-F644 HydrophobicContact CB-CE2 4.18Å; A593-F644 HydrophobicContact CB-CG 3.98Å; I606-F644 HydrophobicContact CB-CD2 4.17Å; I606-F644 HydrophobicContact CB-CE2 3.99Å; I606-F644 HydrophobicContact CB-CZ 4.18Å; I606-F644 HydrophobicContact CG1-CD2 3.81Å; I606-F644 HydrophobicContact CG1-CE2 3.46Å; I606-F644 VanDerWaalsContact CG1-CE2 3.46Å; I606-F644 HydrophobicContact CG1-CZ 4.02Å; I606-F644 HydrophobicContact CG2-CE1 4.43Å; I606-F644 HydrophobicContact CG2-CE2 4.38Å; I606-F644 HydrophobicContact CG2-CZ 4.1Å; I606-F644 PolarHBondContact N-O 3.01Å; F644-V646 HydrophobicContact CD2-CG1 3.63Å; F644-V646 HydrophobicContact CE2-CG1 3.59Å
645Y86.1Confident74.6Confident42 Ų4258.4 Ų58.417%0.16527%0.274CS..EExtended strand (participates in β ladder)trans-114143.1176.6-66.7-98.9000111.5A593 V594 K597 T604 V642A593-Y645 WeakPolarHBondContact CB-O 3.45Å; V594-Y645 PolarHBondContact N-O 3.18Å; V594-Y645 PolarHBondContact O-N 2.75Å; K597-Y645 HydrophobicContact CB-CD1 3.78Å; K597-Y645 HydrophobicContact CB-CE1 3.36Å; K597-Y645 HydrophobicContact CB-CE2 4.23Å; K597-Y645 HydrophobicContact CB-CG 4.37Å; K597-Y645 HydrophobicContact CD-CE1 4.42Å; K597-Y645 HydrophobicContact CG-CD1 3.92Å; K597-Y645 HydrophobicContact CG-CE1 3.6Å; K597-Y645 VanDerWaalsContact N-CE2 3.26Å; T604-Y645 CarbonylContact O-C 3.4Å; T604-Y645 WeakPolarHBondContact O-CA 3.44Å; V642-Y645 HydrophobicContact CG1-CD2 4.22Å; V642-Y645 HydrophobicContact CG1-CE1 4.31Å; V642-Y645 HydrophobicContact CG1-CE2 3.69Å
646V92.7Very high75.1Confident0 Ų051.5 Ų51.50%024%0.242CC..EExtended strand (participates in β ladder)trans-128.4167.2-178.5-57.30000109.5R540 V541 A593 A602 T603 T604 I606 F644R540-V646 WeakPolarHBondContact O-CB 3.43Å; V541-V646 HydrophobicContact CG1-CB 4.11Å; V541-V646 HydrophobicContact CG1-CG1 3.51Å; A593-V646 HydrophobicContact CB-CG1 4.25Å; A602-V646 CarbonylContact C-O 3.51Å; T603-V646 PolarHBondContact N-O 2.81Å; T604-V646 WeakPolarHBondContact CB-O 3.47Å; T604-V646 HydrophobicContact CG2-CG2 3.94Å; T604-V646 PolarHBondContact N-O 2.72Å; T604-V646 WeakPolarHBondContact O-CG2 3.38Å; T604-V646 PolarHBondContact O-N 3.45Å; I606-V646 HydrophobicContact CD1-CG2 3.94Å; I606-V646 HydrophobicContact CG1-CG1 4.07Å; I606-V646 HydrophobicContact CG1-CG2 4.22Å; F644-V646 HydrophobicContact CD2-CG1 3.63Å; F644-V646 HydrophobicContact CE2-CG1 3.59Å
647W90Very high75.5Confident42 Ų4253.5 Ų53.516%0.15924%0.237CC..  trans-84.70-175.9-69.1-85.8000113.4I496 P497 L501 G539 R540 A542 V594 C600 A602I496-W647 HydrophobicContact CG2-CG 4.44Å; P497-W647 HydrophobicContact CG-CH2 3.68Å; P497-W647 HydrophobicContact CG-CZ2 3.73Å; P497-W647 HydrophobicContact CG-CZ3 4.14Å; L501-W647 HydrophobicContact CD1-CB 4.08Å; L501-W647 HydrophobicContact CD1-CG 4.3Å; L501-W647 HydrophobicContact CD2-CD2 4.03Å; L501-W647 HydrophobicContact CD2-CE3 3.64Å; L501-W647 HydrophobicContact CD2-CG 4.43Å; L501-W647 HydrophobicContact CD2-CZ3 4.2Å; G539-W647 CarbonylContact C-O 3.43Å; G539-W647 WeakPolarHBondContact CA-O 3.4Å; R540-W647 HydrophobicContact CB-CB 4.13Å; R540-W647 WeakPolarHBondContact CB-O 3.19Å; R540-W647 PolarHBondContact N-O 3.03Å; R540-W647 PolarHBondContact O-N 2.96Å; A542-W647 HydrophobicContact CB-CZ3 4.34Å; V594-W647 HydrophobicContact CG1-CH2 4.1Å; V594-W647 HydrophobicContact CG1-CZ2 4.27Å; C600-W647 HydrophobicContact CB-CZ2 3.74Å; C600-W647 PolarHBondContact O-NE1 3.06Å; A602-W647 HydrophobicContact CB-CD2 4.08Å; A602-W647 HydrophobicContact CB-CG 4.26Å; A602-W647 HydrophobicContact CB-CZ2 4.25Å

Retrieved 647 of 647 residues in 649.2 ms (Link to these results)

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