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Methylated-DNA--protein-cysteine methyltransferase

Involved in the cellular defense against the biological effects of O6-methylguanine (O6-MeG) and O4-methylthymine (O4-MeT) in DNA. Repairs the methylated nucleobase in DNA by stoichiometrically transferring the methyl group to a cysteine residue in the enzyme. This is a suicide reaction: the enzyme is irreversibly inactivated.

AlphaFold DB (P0A2U0), UniProt , Accession P0A2U1, Species SALTI (Salmonella typhi), Gene ogt, Length 171 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
1M89.9Confident97.3Very high157 Ų15756.9 Ų56.977%0.77330%0.298SS*.  0131.80-175.9177-75.100107.3E52M1-E52 HydrophobicContact CG-CB 4.49Å; M1-E52 HydrophobicContact CG-CG 4.32Å; M1-E52 HydrophobicContact SD-CB 3.82Å; M1-E52 HydrophobicContact SD-CG 3.89Å
2L95.6Very high97.3Very high42 Ų4259.7 Ų59.722%0.2232%0.322CS..EExtended strand (participates in β ladder)trans-78.4122.9176.5-179.965.7000109.1L4 D21 Y46 G50 Y51 E52L2-L4 HydrophobicContact CD2-CD2 3.67Å; L2-L4 HydrophobicContact CD2-CG 4.4Å; L2-L4 HydrophobicContact CG-CD2 3.83Å; L2-L4 HydrophobicContact CG-CG 4.39Å; L2-D21 HydrophobicContact CD1-CB 3.94Å; L2-Y46 HydrophobicContact CD2-CD1 3.94Å; L2-Y46 HydrophobicContact CD2-CD2 4.38Å; L2-Y46 HydrophobicContact CD2-CE1 4.11Å; L2-Y46 HydrophobicContact CD2-CG 4.1Å; L2-G50 PolarHBondContact N-O 3.24Å; L2-Y51 CarbonylContact O-C 3.56Å; L2-Y51 WeakPolarHBondContact O-CA 3.34Å; L2-Y51 WeakPolarHBondContact O-CB 3.24Å; L2-E52 PolarHBondContact O-N 2.96Å
3R97.9Very high97.3Very high101 Ų10157.2 Ų57.238%0.38131%0.308SS..EExtended strand (participates in β ladder)trans-88.2118.5173.8-64.9-174.362.4152.93.5109.3E22 E52R3-E22 HydrophobicContact CB-CG 3.82Å; R3-E22 WeakPolarHBondContact CD-OE1 3.37Å; R3-E22 IonicContact NE-OE1 3.83Å; R3-E52 HydrophobicContact CB-CG 4.45Å; R3-E52 WeakPolarHBondContact CD-OE1 3.34Å; R3-E52 HydrophobicContact CG-CG 3.92Å; R3-E52 VanDerWaalsContact CG-OE1 3.25Å; R3-E52 WeakPolarHBondContact CG-OE1 3.46Å; R3-E52 IonicContact NE-OE1 3.58Å
4L98.3Very high97.3Very high0 Ų054.8 Ų54.80%030%0.304CS..EExtended strand (participates in β ladder)trans-100.8107.7176.6-63.3-175000109.2L2 V19 C20 R27 L42 Y51 E52 R53 V54L2-L4 HydrophobicContact CD2-CD2 3.67Å; L2-L4 HydrophobicContact CD2-CG 4.4Å; L2-L4 HydrophobicContact CG-CD2 3.83Å; L2-L4 HydrophobicContact CG-CG 4.39Å; L4-V19 HydrophobicContact CB-CG1 3.77Å; L4-V19 HydrophobicContact CD1-CG1 4.05Å; L4-V19 HydrophobicContact CD2-CG1 4.41Å; L4-V19 HydrophobicContact CG-CG1 4.3Å; L4-C20 CarbonylContact C-O 3.59Å; L4-C20 VanDerWaalsContact CA-O 3.25Å; L4-C20 WeakPolarHBondContact CA-O 3.43Å; L4-R27 HydrophobicContact CD2-CB 3.95Å; L4-R27 HydrophobicContact CD2-CG 3.66Å; L4-L42 HydrophobicContact CD1-CD1 4.11Å; L4-L42 HydrophobicContact CD1-CD2 3.89Å; L4-Y51 HydrophobicContact CD1-CD2 3.52Å; L4-Y51 HydrophobicContact CD1-CE2 4.12Å; L4-Y51 HydrophobicContact CD1-CG 3.89Å; L4-Y51 HydrophobicContact CG-CD2 4.21Å; L4-Y51 HydrophobicContact CG-CG 4.49Å; L4-E52 WeakPolarHBondContact CB-O 3.25Å; L4-E52 PolarHBondContact N-O 3.05Å; L4-R53 HydrophobicContact CB-CG 4.26Å; L4-R53 CarbonylContact O-C 3.59Å; L4-R53 WeakPolarHBondContact O-CA 3.39Å; L4-V54 PolarHBondContact O-N 3.03Å
5L98.7Very high97.3Very high29 Ų2954.4 Ų54.415%0.15231%0.305CS..EExtended strand (participates in β ladder)trans-76129.4172.2-53.4179.1000107.9V19 C20 F24 V54 A56 P59L5-V19 WeakPolarHBondContact O-CA 3.01Å; L5-C20 PolarHBondContact N-O 3.45Å; L5-C20 PolarHBondContact O-N 2.93Å; L5-F24 HydrophobicContact CD1-CD1 4.29Å; L5-F24 HydrophobicContact CD1-CE1 3.86Å; L5-V54 CarbonylContact C-O 3.52Å; L5-V54 WeakPolarHBondContact CA-O 3.5Å; L5-V54 HydrophobicContact CD2-CB 4.3Å; L5-V54 HydrophobicContact CD2-CG1 4.45Å; L5-A56 HydrophobicContact CB-CB 3.98Å; L5-P59 HydrophobicContact CB-CB 3.93Å; L5-P59 HydrophobicContact CB-CG 4.44Å; L5-P59 HydrophobicContact CD1-CB 4.07Å
6E98.4Very high97.4Very high18 Ų1851 Ų518%0.08429%0.286CS..EExtended strand (participates in β ladder)trans-134.4145.7-178.569.7174.2-165.300114.2W17 V18 V19 R53 V54 S55 A56E6-W17 HydrophobicContact CB-CE3 4.35Å; E6-W17 HydrophobicContact CB-CZ3 4.42Å; E6-W17 HydrophobicContact CG-CE3 4.41Å; E6-W17 HydrophobicContact CG-CZ3 4.01Å; E6-V18 VanDerWaalsContact CA-O 3.27Å; E6-V18 WeakPolarHBondContact CA-O 3.42Å; E6-V19 HydrophobicContact CB-CG1 4.48Å; E6-V19 HydrophobicContact CB-CG2 4.02Å; E6-R53 VanDerWaalsContact CD-NE 3.34Å; E6-R53 VanDerWaalsContact CD-NH2 3.32Å; E6-R53 IonicContact OE1-CZ 3.53Å; E6-R53 IonicContact OE1-NE 2.76Å; E6-R53 PolarHBondContact OE1-NE 3.22Å; E6-R53 IonicContact OE1-NH2 3.53Å; E6-R53 PolarHBondContact OE1-NH2 2.84Å; E6-R53 VanDerWaalsContact OE1-NH2 3.15Å; E6-R53 IonicContact OE2-CZ 3.02Å; E6-R53 IonicContact OE2-NE 3.89Å; E6-R53 PolarHBondContact OE2-NE 2.76Å; E6-R53 IonicContact OE2-NH2 2.89Å; E6-R53 PolarHBondContact OE2-NH2 3.42Å; E6-V54 PolarHBondContact N-O 2.89Å; E6-S55 WeakPolarHBondContact O-CA 3.45Å; E6-A56 PolarHBondContact O-N 3.48Å
7E98.5Very high97.5Very high39 Ų3949.7 Ų49.718%0.18228%0.275CS..EExtended strand (participates in β ladder)trans-138.9144.7172.3-174.4171.6-148.700109.4I9 W17 V18 A56 N58 S63E7-I9 HydrophobicContact CG-CG2 3.96Å; E7-W17 WeakPolarHBondContact O-CA 3.43Å; E7-V18 PolarHBondContact N-O 2.94Å; E7-V18 PolarHBondContact O-N 3.16Å; E7-A56 WeakPolarHBondContact CB-O 3.42Å; E7-N58 VanDerWaalsContact CD-N 3.34Å; E7-N58 PolarHBondContact OE1-N 2.73Å; E7-N58 WeakPolarHBondContact OE2-CA 3.46Å; E7-N58 PolarHBondContact OE2-N 3.07Å; E7-S63 VanDerWaalsContact OE2-CB 3.25Å; E7-S63 WeakPolarHBondContact OE2-CB 3.45Å; E7-S63 PolarHBondContact OE2-OG 3.37Å
8K98.5Very high97.5Very high99 Ų9946.9 Ų46.943%0.4326%0.26SS..EExtended strand (participates in β ladder)trans-103117.4167.5179.7164.762.8-178.50109.3P15 L16 W17 E32K8-P15 HydrophobicContact CD-CB 3.83Å; K8-P15 HydrophobicContact CG-CB 3.94Å; K8-L16 CarbonylContact C-O 3.59Å; K8-L16 WeakPolarHBondContact CA-O 3.22Å; K8-W17 HydrophobicContact CB-CD2 4.07Å; K8-W17 HydrophobicContact CB-CE3 4.04Å; K8-W17 HydrophobicContact CB-CH2 4.13Å; K8-W17 HydrophobicContact CB-CZ2 4.14Å; K8-W17 HydrophobicContact CB-CZ3 4.07Å; K8-W17 HydrophobicContact CD-CZ2 3.93Å; K8-E32 WeakPolarHBondContact CD-OE2 3.29Å; K8-E32 IonicContact NZ-OE1 3.22Å; K8-E32 IonicContact NZ-OE2 2.74Å; K8-E32 PolarHBondContact NZ-OE2 3.18Å
9I98.4Very high97.6Very high22 Ų2244.5 Ų44.511%0.11325%0.246CC..EExtended strand (participates in β ladder)trans-105153.4-179.367.4171.7000111.1E7 T11 P15 L16 V18 L66E7-I9 HydrophobicContact CG-CG2 3.96Å; I9-T11 HydrophobicContact CD1-CG2 4.21Å; I9-T11 HydrophobicContact CG1-CG2 4.07Å; I9-P15 CarbonylContact O-C 3.45Å; I9-P15 VanDerWaalsContact O-CA 3.29Å; I9-P15 WeakPolarHBondContact O-CA 3.45Å; I9-L16 HydrophobicContact CD1-CD2 4.33Å; I9-L16 HydrophobicContact CG1-CB 4.01Å; I9-L16 WeakPolarHBondContact CG1-O 3.47Å; I9-L16 PolarHBondContact N-O 3.19Å; I9-L16 PolarHBondContact O-N 3.34Å; I9-V18 HydrophobicContact CD1-CG2 3.91Å; I9-V18 HydrophobicContact CG1-CG2 4.11Å; I9-V18 HydrophobicContact CG2-CG2 4.33Å; I9-L66 HydrophobicContact CD1-CB 3.87Å; I9-L66 HydrophobicContact CD1-CD1 4.25Å
10A98.2Very high97.6Very high99 Ų9942.3 Ų42.382%0.81823%0.234SC*.  trans-82.8139.3169.200000110.2
11T98.2Very high97.7Very high20 Ų2040.2 Ų40.212%0.12322%0.223CC..  trans-136.9164.217583.40000109.9I9 L13 G14 L16 F70I9-T11 HydrophobicContact CD1-CG2 4.21Å; I9-T11 HydrophobicContact CG1-CG2 4.07Å; T11-L13 PolarHBondContact O-N 3.39Å; T11-L13 PolarHBondContact OG1-N 2.84Å; T11-L13 VanDerWaalsContact OG1-N 3.12Å; T11-G14 WeakPolarHBondContact CB-O 3.21Å; T11-G14 PolarHBondContact N-O 3.35Å; T11-G14 PolarHBondContact O-N 2.94Å; T11-G14 PolarHBondContact OG1-N 2.78Å; T11-G14 PolarHBondContact OG1-O 2.98Å; T11-L16 HydrophobicContact CG2-CB 3.61Å; T11-L16 HydrophobicContact CG2-CD2 4.15Å; T11-F70 HydrophobicContact CG2-CD2 3.99Å; T11-F70 HydrophobicContact CG2-CE2 3.43Å; T11-F70 VanDerWaalsContact CG2-CE2 3.43Å; T11-F70 HydrophobicContact CG2-CZ 3.88Å
12P97.4Very high98Very high90 Ų9037.4 Ų37.458%0.58421%0.208SC*.THydrogen-bonded Turntrans-56.2-19.9172.5-26.335.9000114.6F70 W161P12-F70 HydrophobicContact CG-CB 4.25Å; P12-F70 HydrophobicContact CG-CD1 4.28Å; P12-F70 HydrophobicContact CG-CG 4.45Å; P12-W161 HydrophobicContact CB-CH2 4.22Å; P12-W161 HydrophobicContact CB-CZ2 3.88Å; P12-W161 HydrophobicContact CG-CH2 4.4Å; P12-W161 HydrophobicContact CG-CZ2 4.43Å
13L96.7Very high98.2Very high27 Ų2740.9 Ų40.914%0.14122%0.223CC..THydrogen-bonded Turntrans-102.713.1-179.8-71.3-177.7000114T11 W31 R158 W161 L162T11-L13 PolarHBondContact O-N 3.39Å; T11-L13 PolarHBondContact OG1-N 2.84Å; T11-L13 VanDerWaalsContact OG1-N 3.12Å; L13-W31 HydrophobicContact CB-CE3 4.45Å; L13-W31 HydrophobicContact CB-CH2 3.8Å; L13-W31 HydrophobicContact CB-CZ3 3.61Å; L13-W31 HydrophobicContact CD1-CH2 3.8Å; L13-W31 HydrophobicContact CD1-CZ2 4.31Å; L13-W31 HydrophobicContact CD1-CZ3 4.47Å; L13-W31 HydrophobicContact CG-CH2 4.45Å; L13-R158 HydrophobicContact CB-CG 4.43Å; L13-R158 HydrophobicContact CD1-CB 4.13Å; L13-R158 HydrophobicContact CD1-CG 4.15Å; L13-R158 HydrophobicContact CD2-CG 4.34Å; L13-R158 PolarHBondContact O-NE 2.82Å; L13-R158 PolarHBondContact O-NH2 3.05Å; L13-R158 VanDerWaalsContact O-NH2 3.14Å; L13-W161 HydrophobicContact CD1-CB 4.21Å; L13-W161 HydrophobicContact CD1-CD2 3.84Å; L13-W161 HydrophobicContact CD1-CE3 3.44Å; L13-W161 VanDerWaalsContact CD1-CE3 3.44Å; L13-W161 HydrophobicContact CD1-CG 4.19Å; L13-W161 HydrophobicContact CD1-CZ3 4.13Å; L13-W161 HydrophobicContact CD2-CB 3.82Å; L13-W161 HydrophobicContact CD2-CD2 3.72Å; L13-W161 HydrophobicContact CD2-CE3 4.22Å; L13-W161 HydrophobicContact CD2-CG 3.53Å; L13-W161 HydrophobicContact CG-CD2 3.81Å; L13-W161 HydrophobicContact CG-CE3 3.8Å; L13-W161 HydrophobicContact CG-CG 4.15Å; L13-W161 HydrophobicContact CG-CZ3 4.35Å; L13-L162 HydrophobicContact CD1-CD2 4.11Å; L13-L162 HydrophobicContact CD1-CG 4.02Å
14G97Very high98.2Very high24 Ų2440.5 Ų40.525%0.24722%0.224CC..SBendtrans97.2-175.9-175.900000113.2T11T11-G14 WeakPolarHBondContact CB-O 3.21Å; T11-G14 PolarHBondContact N-O 3.35Å; T11-G14 PolarHBondContact O-N 2.94Å; T11-G14 PolarHBondContact OG1-N 2.78Å; T11-G14 PolarHBondContact OG1-O 2.98Å
15P98.2Very high98.2Very high49 Ų4945.6 Ų45.632%0.31824%0.243SC..  trans-68140.4-174.6-1831.3000112.6K8 I9 E32K8-P15 HydrophobicContact CD-CB 3.83Å; K8-P15 HydrophobicContact CG-CB 3.94Å; I9-P15 CarbonylContact O-C 3.45Å; I9-P15 VanDerWaalsContact O-CA 3.29Å; I9-P15 WeakPolarHBondContact O-CA 3.45Å; P15-E32 HydrophobicContact CB-CB 3.91Å; P15-E32 HydrophobicContact CG-CB 4.43Å; P15-E32 PolarHBondContact O-N 2.98Å
16L98.4Very high98.2Very high0 Ų044.2 Ų44.20%024%0.236CC..EExtended strand (participates in β ladder)trans-127.9131.1-177.1-173.376.1000109.7K8 I9 T11 I29 W31 L66 F70 I135K8-L16 CarbonylContact C-O 3.59Å; K8-L16 WeakPolarHBondContact CA-O 3.22Å; I9-L16 HydrophobicContact CD1-CD2 4.33Å; I9-L16 HydrophobicContact CG1-CB 4.01Å; I9-L16 WeakPolarHBondContact CG1-O 3.47Å; I9-L16 PolarHBondContact N-O 3.19Å; I9-L16 PolarHBondContact O-N 3.34Å; T11-L16 HydrophobicContact CG2-CB 3.61Å; T11-L16 HydrophobicContact CG2-CD2 4.15Å; L16-I29 HydrophobicContact CD1-CG2 3.78Å; L16-I29 HydrophobicContact CD2-CG2 3.76Å; L16-I29 HydrophobicContact CG-CG2 3.91Å; L16-W31 HydrophobicContact CB-CE3 4.35Å; L16-W31 HydrophobicContact CB-CZ3 4.34Å; L16-W31 HydrophobicContact CD1-CD2 3.67Å; L16-W31 HydrophobicContact CD1-CE3 3.5Å; L16-W31 VanDerWaalsContact CD1-CE3 3.5Å; L16-W31 HydrophobicContact CD1-CG 4.28Å; L16-W31 HydrophobicContact CD1-CH2 4.06Å; L16-W31 HydrophobicContact CD1-CZ2 4.18Å; L16-W31 HydrophobicContact CD1-CZ3 3.71Å; L16-W31 HydrophobicContact CG-CZ3 4.49Å; L16-L66 HydrophobicContact CD2-CD1 4.41Å; L16-F70 HydrophobicContact CD2-CE2 4.25Å; L16-I135 HydrophobicContact CD2-CD1 4.15Å
17W98.6Very high98.2Very high29 Ų2945.1 Ų45.111%0.1124%0.239CC..EExtended strand (participates in β ladder)trans-84133.6170.9-72.893.3000110.4E6 E7 K8 I29 E30 E32 M38E6-W17 HydrophobicContact CB-CE3 4.35Å; E6-W17 HydrophobicContact CB-CZ3 4.42Å; E6-W17 HydrophobicContact CG-CE3 4.41Å; E6-W17 HydrophobicContact CG-CZ3 4.01Å; E7-W17 WeakPolarHBondContact O-CA 3.43Å; K8-W17 HydrophobicContact CB-CD2 4.07Å; K8-W17 HydrophobicContact CB-CE3 4.04Å; K8-W17 HydrophobicContact CB-CH2 4.13Å; K8-W17 HydrophobicContact CB-CZ2 4.14Å; K8-W17 HydrophobicContact CB-CZ3 4.07Å; K8-W17 HydrophobicContact CD-CZ2 3.93Å; W17-I29 VanDerWaalsContact O-CA 3.3Å; W17-I29 WeakPolarHBondContact O-CA 3.34Å; W17-E30 WeakPolarHBondContact CB-O 3.26Å; W17-E30 PolarHBondContact N-O 2.98Å; W17-E30 PolarHBondContact O-N 3.25Å; W17-E32 PolarHBondContact NE1-OE2 3.46Å; W17-M38 HydrophobicContact CB-CE 4.2Å; W17-M38 HydrophobicContact CB-SD 3.75Å; W17-M38 HydrophobicContact CD2-CE 4.36Å; W17-M38 HydrophobicContact CG-CE 4.08Å; W17-M38 HydrophobicContact CG-SD 4.23Å
18V98.7Very high98.2Very high0 Ų043.3 Ų43.30%023%0.23CC..EExtended strand (participates in β ladder)trans-116.2118.2172.4-172.10000106.8E6 E7 I9 L26 L62 L66E6-V18 VanDerWaalsContact CA-O 3.27Å; E6-V18 WeakPolarHBondContact CA-O 3.42Å; E7-V18 PolarHBondContact N-O 2.94Å; E7-V18 PolarHBondContact O-N 3.16Å; I9-V18 HydrophobicContact CD1-CG2 3.91Å; I9-V18 HydrophobicContact CG1-CG2 4.11Å; I9-V18 HydrophobicContact CG2-CG2 4.33Å; V18-L26 HydrophobicContact CG1-CD2 3.88Å; V18-L62 HydrophobicContact CG1-CB 4Å; V18-L66 HydrophobicContact CB-CD1 4.26Å; V18-L66 HydrophobicContact CG1-CD1 3.91Å; V18-L66 HydrophobicContact CG2-CD1 3.34Å
19V98.6Very high98.1Very high0 Ų038.6 Ų38.60%021%0.21CC..EExtended strand (participates in β ladder)trans-127.7123.4-176.6-1720000109.5L4 L5 E6 R27 A28 M38L4-V19 HydrophobicContact CB-CG1 3.77Å; L4-V19 HydrophobicContact CD1-CG1 4.05Å; L4-V19 HydrophobicContact CD2-CG1 4.41Å; L4-V19 HydrophobicContact CG-CG1 4.3Å; L5-V19 WeakPolarHBondContact O-CA 3.01Å; E6-V19 HydrophobicContact CB-CG1 4.48Å; E6-V19 HydrophobicContact CB-CG2 4.02Å; V19-R27 PolarHBondContact O-N 2.96Å; V19-A28 HydrophobicContact CB-CB 4.07Å; V19-A28 HydrophobicContact CG2-CB 4.29Å; V19-A28 PolarHBondContact N-O 3.33Å; V19-A28 PolarHBondContact O-N 3.41Å; V19-A28 VanDerWaalsContact O-N 3.11Å; V19-M38 HydrophobicContact CG2-CE 4.32Å; V19-M38 HydrophobicContact CG2-SD 3.78Å
20C98.7Very high98.1Very high0 Ų037.6 Ų37.60%021%0.205CC..EExtended strand (participates in β ladder)trans-133.7167.9178.573.90000111.9L4 L5 R25 L62L4-C20 CarbonylContact C-O 3.59Å; L4-C20 VanDerWaalsContact CA-O 3.25Å; L4-C20 WeakPolarHBondContact CA-O 3.43Å; L5-C20 PolarHBondContact N-O 3.45Å; L5-C20 PolarHBondContact O-N 2.93Å; C20-R25 VanDerWaalsContact CA-O 3.24Å; C20-R25 WeakPolarHBondContact CA-O 3.4Å; C20-R25 WeakPolarHBondContact CB-O 3.46Å; C20-L62 HydrophobicContact CB-CD1 3.45Å; C20-L62 VanDerWaalsContact CB-CD1 3.45Å
21D98.3Very high98.1Very high0 Ų032.9 Ų32.90%017%0.166CC..  trans-84.7-178.6167.961.327.4000112.2L2 Q23 F24 R25 R27L2-D21 HydrophobicContact CD1-CB 3.94Å; D21-Q23 PolarHBondContact O-N 2.92Å; D21-Q23 VanDerWaalsContact OD1-C 3.26Å; D21-Q23 VanDerWaalsContact OD1-CA 3.31Å; D21-Q23 WeakPolarHBondContact OD1-CA 3.33Å; D21-Q23 WeakPolarHBondContact OD1-CB 3.29Å; D21-Q23 PolarHBondContact OD1-N 2.96Å; D21-F24 WeakPolarHBondContact O-CA 3.48Å; D21-F24 PolarHBondContact O-N 2.95Å; D21-F24 PolarHBondContact OD1-N 3.3Å; D21-F24 VanDerWaalsContact OD1-N 3.08Å; D21-R25 PolarHBondContact N-O 3.1Å; D21-R25 PolarHBondContact OD1-N 3.37Å; D21-R27 HydrophobicContact CB-CG 4.25Å; D21-R27 IonicContact OD2-CZ 3.91Å; D21-R27 IonicContact OD2-NE 2.69Å; D21-R27 PolarHBondContact OD2-NE 3.27Å; D21-R27 IonicContact OD2-NH2 3.15Å; D21-R27 PolarHBondContact OD2-NH2 3.16Å
22E97.8Very high98.1Very high98 Ų9834.8 Ų34.846%0.45817%0.173SC..THydrogen-bonded Turntrans-68.5-10.2177.1-64.1-179.5113.500114R3 F24R3-E22 HydrophobicContact CB-CG 3.82Å; R3-E22 WeakPolarHBondContact CD-OE1 3.37Å; R3-E22 IonicContact NE-OE1 3.83Å; E22-F24 VanDerWaalsContact C-N 3.31Å
23Q97.9Very high98Very high114 Ų11435.7 Ų35.753%0.53317%0.17SC..THydrogen-bonded Turntrans-95.39.6169.7-66.376.46000111.5D21 R25D21-Q23 PolarHBondContact O-N 2.92Å; D21-Q23 VanDerWaalsContact OD1-C 3.26Å; D21-Q23 VanDerWaalsContact OD1-CA 3.31Å; D21-Q23 WeakPolarHBondContact OD1-CA 3.33Å; D21-Q23 WeakPolarHBondContact OD1-CB 3.29Å; D21-Q23 PolarHBondContact OD1-N 2.96Å; Q23-R25 HydrophobicContact CB-CG 4.43Å; Q23-R25 PolarHBondContact O-N 3.1Å
24F98.1Very high98Very high94 Ų9438.6 Ų38.641%0.41218%0.18SC..  trans60.224.6-179.4-46.8-61.3000114.4L5 D21 E22 P59 L62L5-F24 HydrophobicContact CD1-CD1 4.29Å; L5-F24 HydrophobicContact CD1-CE1 3.86Å; D21-F24 WeakPolarHBondContact O-CA 3.48Å; D21-F24 PolarHBondContact O-N 2.95Å; D21-F24 PolarHBondContact OD1-N 3.3Å; D21-F24 VanDerWaalsContact OD1-N 3.08Å; E22-F24 VanDerWaalsContact C-N 3.31Å; F24-P59 HydrophobicContact CD1-CB 4.36Å; F24-P59 HydrophobicContact CE1-CB 4.48Å; F24-L62 HydrophobicContact CB-CD1 4.47Å
25R98.4Very high97.9Very high107 Ų10740.9 Ų40.940%0.40418%0.18SC..  trans-85128.6171.1-58.4178.2177.8157-0.2108.9C20 D21 Q23 R27 E81 A83C20-R25 VanDerWaalsContact CA-O 3.24Å; C20-R25 WeakPolarHBondContact CA-O 3.4Å; C20-R25 WeakPolarHBondContact CB-O 3.46Å; D21-R25 PolarHBondContact N-O 3.1Å; D21-R25 PolarHBondContact OD1-N 3.37Å; Q23-R25 HydrophobicContact CB-CG 4.43Å; Q23-R25 PolarHBondContact O-N 3.1Å; R25-R27 PolarHBondContact O-N 2.94Å; R25-E81 HydrophobicContact CB-CB 4.47Å; R25-E81 HydrophobicContact CG-CB 4.02Å; R25-E81 IonicContact NE-OE2 3.58Å; R25-A83 HydrophobicContact CB-CB 3.81Å
26L98.7Very high97.9Very high0 Ų043.9 Ų43.90%019%0.194CC..EExtended strand (participates in β ladder)trans-61.8132.7-179.6-70.6165.1000110.7V18 I29 L62 L80 E81 T82 A83 I133 V136V18-L26 HydrophobicContact CG1-CD2 3.88Å; L26-I29 HydrophobicContact CD1-CD1 3.75Å; L26-I29 HydrophobicContact CD2-CD1 3.89Å; L26-I29 HydrophobicContact CD2-CG1 3.97Å; L26-I29 HydrophobicContact CG-CD1 4.4Å; L26-L62 HydrophobicContact CD2-CD1 3.89Å; L26-L62 HydrophobicContact CD2-CD2 4.38Å; L26-L62 HydrophobicContact CG-CD1 4.39Å; L26-L62 HydrophobicContact CG-CD2 4.32Å; L26-L80 HydrophobicContact CD1-CB 3.83Å; L26-L80 HydrophobicContact CD1-CD1 4.16Å; L26-E81 WeakPolarHBondContact CB-O 3.43Å; L26-E81 PolarHBondContact N-O 2.81Å; L26-T82 HydrophobicContact CB-CG2 4.11Å; L26-T82 HydrophobicContact CD1-CG2 4.37Å; L26-A83 PolarHBondContact O-N 3.43Å; L26-I133 HydrophobicContact CB-CD1 4.04Å; L26-I133 HydrophobicContact CB-CG2 4.1Å; L26-I133 HydrophobicContact CD1-CG2 4.24Å; L26-I133 WeakPolarHBondContact O-CD1 3.23Å; L26-V136 HydrophobicContact CD1-CB 4.1Å; L26-V136 HydrophobicContact CD1-CG1 3.86Å; L26-V136 HydrophobicContact CD1-CG2 3.82Å
27R98.2Very high97.8Very high37 Ų3746.2 Ų46.214%0.1420%0.203CC..EExtended strand (participates in β ladder)trans-113.5-33.4178.8-60.2-56.5-171.81530.2111.2L4 V19 D21 R25 Y46 A83L4-R27 HydrophobicContact CD2-CB 3.95Å; L4-R27 HydrophobicContact CD2-CG 3.66Å; V19-R27 PolarHBondContact O-N 2.96Å; D21-R27 HydrophobicContact CB-CG 4.25Å; D21-R27 IonicContact OD2-CZ 3.91Å; D21-R27 IonicContact OD2-NE 2.69Å; D21-R27 PolarHBondContact OD2-NE 3.27Å; D21-R27 IonicContact OD2-NH2 3.15Å; D21-R27 PolarHBondContact OD2-NH2 3.16Å; R25-R27 PolarHBondContact O-N 2.94Å; R27-Y46 HydrophobicContact CB-CE2 4.47Å; R27-Y46 WeakPolarHBondContact CD-OH 3.29Å; R27-A83 WeakPolarHBondContact CD-O 3.32Å; R27-A83 PolarHBondContact NE-O 3.26Å; R27-A83 VanDerWaalsContact NH1-CB 3.35Å; R27-A83 PolarHBondContact NH1-O 3.45Å
28A98.4Very high97.7Very high1 Ų144.9 Ų44.91%0.00820%0.198CC..EExtended strand (participates in β ladder)trans-152.3150.2168.900000112V19 M38 L42 P132V19-A28 HydrophobicContact CB-CB 4.07Å; V19-A28 HydrophobicContact CG2-CB 4.29Å; V19-A28 PolarHBondContact N-O 3.33Å; V19-A28 PolarHBondContact O-N 3.41Å; V19-A28 VanDerWaalsContact O-N 3.11Å; A28-M38 HydrophobicContact CB-CG 3.86Å; A28-M38 HydrophobicContact CB-SD 4.18Å; A28-L42 HydrophobicContact CB-CD2 4.09Å; A28-P132 CarbonylContact C-O 3.5Å; A28-P132 WeakPolarHBondContact CA-O 3.25Å
29I98.3Very high97.6Very high0 Ų047.4 Ų47.40%021%0.21CC..EExtended strand (participates in β ladder)trans-137.2117.6164-68.2176.4000106.4L16 W17 L26 L66 P132 I133 S134 V136L16-I29 HydrophobicContact CD1-CG2 3.78Å; L16-I29 HydrophobicContact CD2-CG2 3.76Å; L16-I29 HydrophobicContact CG-CG2 3.91Å; W17-I29 VanDerWaalsContact O-CA 3.3Å; W17-I29 WeakPolarHBondContact O-CA 3.34Å; L26-I29 HydrophobicContact CD1-CD1 3.75Å; L26-I29 HydrophobicContact CD2-CD1 3.89Å; L26-I29 HydrophobicContact CD2-CG1 3.97Å; L26-I29 HydrophobicContact CG-CD1 4.4Å; I29-L66 HydrophobicContact CD1-CD1 3.98Å; I29-L66 HydrophobicContact CD1-CD2 4.15Å; I29-P132 PolarHBondContact N-O 2.71Å; I29-I133 HydrophobicContact CB-CG2 4.17Å; I29-I133 HydrophobicContact CD1-CG2 3.82Å; I29-I133 HydrophobicContact CG1-CG2 3.91Å; I29-S134 WeakPolarHBondContact CB-O 3.49Å; I29-S134 WeakPolarHBondContact CG2-O 3.48Å; I29-S134 VanDerWaalsContact O-CB 3.26Å; I29-S134 WeakPolarHBondContact O-CB 3.32Å; I29-S134 PolarHBondContact O-N 2.51Å; I29-S134 PolarHBondContact O-OG 2.73Å; I29-S134 VanDerWaalsContact O-OG 3.1Å; I29-V136 HydrophobicContact CD1-CB 4.17Å; I29-V136 HydrophobicContact CD1-CG2 3.44Å; I29-V136 VanDerWaalsContact CD1-CG2 3.44Å
30E97.9Very high97.5Very high1 Ų153.4 Ų53.41%0.00524%0.238CC..EExtended strand (participates in β ladder)trans-146.9146.8-174.9-173.659.9-76.400112.6W17 Y34 R37 M38W17-E30 WeakPolarHBondContact CB-O 3.26Å; W17-E30 PolarHBondContact N-O 2.98Å; W17-E30 PolarHBondContact O-N 3.25Å; E30-Y34 WeakPolarHBondContact CG-O 3.33Å; E30-R37 IonicContact OE2-CZ 3.08Å; E30-R37 IonicContact OE2-NE 2.69Å; E30-R37 IonicContact OE2-NH1 3.29Å; E30-R37 PolarHBondContact OE2-NH1 3.44Å; E30-M38 HydrophobicContact CB-CB 3.82Å; E30-M38 HydrophobicContact CB-CG 3.94Å; E30-M38 HydrophobicContact CB-SD 3.94Å; E30-M38 HydrophobicContact CG-CB 3.88Å
31W97.8Very high97.4Very high0 Ų054.1 Ų54.10%024%0.242CC..EExtended strand (participates in β ladder)trans-70.5142.7176.4-51.896.4000111L13 L16 Q33 Y34 R35 F70 I135 Y152 L162L13-W31 HydrophobicContact CB-CE3 4.45Å; L13-W31 HydrophobicContact CB-CH2 3.8Å; L13-W31 HydrophobicContact CB-CZ3 3.61Å; L13-W31 HydrophobicContact CD1-CH2 3.8Å; L13-W31 HydrophobicContact CD1-CZ2 4.31Å; L13-W31 HydrophobicContact CD1-CZ3 4.47Å; L13-W31 HydrophobicContact CG-CH2 4.45Å; L16-W31 HydrophobicContact CB-CE3 4.35Å; L16-W31 HydrophobicContact CB-CZ3 4.34Å; L16-W31 HydrophobicContact CD1-CD2 3.67Å; L16-W31 HydrophobicContact CD1-CE3 3.5Å; L16-W31 VanDerWaalsContact CD1-CE3 3.5Å; L16-W31 HydrophobicContact CD1-CG 4.28Å; L16-W31 HydrophobicContact CD1-CH2 4.06Å; L16-W31 HydrophobicContact CD1-CZ2 4.18Å; L16-W31 HydrophobicContact CD1-CZ3 3.71Å; L16-W31 HydrophobicContact CG-CZ3 4.49Å; W31-Q33 PolarHBondContact O-N 3.41Å; W31-Q33 VanDerWaalsContact O-N 3.11Å; W31-Y34 HydrophobicContact CB-CD2 4.16Å; W31-Y34 CarbonylContact O-C 3.06Å; W31-Y34 WeakPolarHBondContact O-CA 3.44Å; W31-Y34 PolarHBondContact O-N 2.82Å; W31-R35 PolarHBondContact O-N 3.25Å; W31-F70 HydrophobicContact CH2-CE1 4.45Å; W31-F70 AromaticContact CH2-CZ 4Å; W31-F70 HydrophobicContact CH2-CZ 4Å; W31-F70 HydrophobicContact CZ3-CZ 4.49Å; W31-I135 HydrophobicContact CH2-CD1 3.96Å; W31-I135 HydrophobicContact CZ2-CD1 3.95Å; W31-I135 HydrophobicContact CZ2-CG1 4.35Å; W31-Y152 AromaticContact NE1-CE1 3.67Å; W31-Y152 AromaticContact NE1-CZ 3.78Å; W31-Y152 PolarHBondContact NE1-OH 3.24Å; W31-L162 HydrophobicContact CZ2-CD1 4.24Å
32E97.6Very high97.4Very high59 Ų5954.1 Ų54.128%0.27624%0.242SC..G310 helixtrans-51.5-39179.6171.367.9-160.100113.1K8 P15 W17 Y34 R35K8-E32 WeakPolarHBondContact CD-OE2 3.29Å; K8-E32 IonicContact NZ-OE1 3.22Å; K8-E32 IonicContact NZ-OE2 2.74Å; K8-E32 PolarHBondContact NZ-OE2 3.18Å; P15-E32 HydrophobicContact CB-CB 3.91Å; P15-E32 HydrophobicContact CG-CB 4.43Å; P15-E32 PolarHBondContact O-N 2.98Å; W17-E32 PolarHBondContact NE1-OE2 3.46Å; E32-Y34 PolarHBondContact O-N 3.45Å; E32-Y34 VanDerWaalsContact O-N 3.09Å; E32-R35 WeakPolarHBondContact O-CB 3.46Å; E32-R35 PolarHBondContact O-N 3.02Å; E32-R35 VanDerWaalsContact O-N 3.15Å
33Q96.1Very high97.4Very high110 Ų11052 Ų5251%0.51423%0.233SC..G310 helixtrans-64.9-14179.4-62.482.52.900113.7W31W31-Q33 PolarHBondContact O-N 3.41Å; W31-Q33 VanDerWaalsContact O-N 3.11Å
34Y95.6Very high97.3Very high88 Ų8852.5 Ų52.535%0.34524%0.238SC..G310 helixtrans-120.726.1179.4-60.4-79000111.6E30 W31 E32 D36 R37 M38 A153E30-Y34 WeakPolarHBondContact CG-O 3.33Å; W31-Y34 HydrophobicContact CB-CD2 4.16Å; W31-Y34 CarbonylContact O-C 3.06Å; W31-Y34 WeakPolarHBondContact O-CA 3.44Å; W31-Y34 PolarHBondContact O-N 2.82Å; E32-Y34 PolarHBondContact O-N 3.45Å; E32-Y34 VanDerWaalsContact O-N 3.09Å; Y34-D36 VanDerWaalsContact C-N 3.25Å; Y34-D36 PolarHBondContact O-N 2.99Å; Y34-R37 WeakPolarHBondContact O-CA 3.49Å; Y34-R37 WeakPolarHBondContact O-CB 3.49Å; Y34-R37 PolarHBondContact O-N 3.33Å; Y34-M38 PolarHBondContact O-N 2.91Å; Y34-M38 VanDerWaalsContact O-N 3.1Å; Y34-A153 WeakPolarHBondContact CD1-O 3.4Å; Y34-A153 VanDerWaalsContact CD2-O 3.3Å; Y34-A153 WeakPolarHBondContact CD2-O 3.34Å; Y34-A153 VanDerWaalsContact CE1-O 3.29Å; Y34-A153 WeakPolarHBondContact CE1-O 3.24Å; Y34-A153 WeakPolarHBondContact CE2-O 3.48Å
35R96.3Very high97.2Very high71 Ų7149.2 Ų49.227%0.26822%0.224SC..Hα-helixtrans-53.4-40.4177.2-174.4179.8179.2-71.5-8.9112.7W31 E32 R37 M38 E39 R53W31-R35 PolarHBondContact O-N 3.25Å; E32-R35 WeakPolarHBondContact O-CB 3.46Å; E32-R35 PolarHBondContact O-N 3.02Å; E32-R35 VanDerWaalsContact O-N 3.15Å; R35-R37 VanDerWaalsContact C-N 3.3Å; R35-R37 PolarHBondContact O-N 3.45Å; R35-M38 HydrophobicContact CG-CE 4.37Å; R35-M38 VanDerWaalsContact O-CB 3.23Å; R35-M38 WeakPolarHBondContact O-CB 3.3Å; R35-M38 PolarHBondContact O-N 3.28Å; R35-M38 VanDerWaalsContact O-N 3.1Å; R35-E39 IonicContact CZ-OE1 2.89Å; R35-E39 VanDerWaalsContact NH1-CD 3.32Å; R35-E39 IonicContact NH1-OE1 2.63Å; R35-E39 PolarHBondContact NH1-OE1 2.85Å; R35-E39 IonicContact NH1-OE2 3.7Å; R35-E39 IonicContact NH2-OE1 2.62Å; R35-E39 PolarHBondContact NH2-OE1 3.42Å; R35-E39 PolarHBondContact O-N 3.36Å; R35-R53 VanDerWaalsContact NH2-NH1 3.16Å
36D96.8Very high97.1Very high113 Ų11345.8 Ų45.860%0.60421%0.212SC*.Hα-helixtrans-63.2-37.5178-63-10000111.9Y34 E39 Q40Y34-D36 VanDerWaalsContact C-N 3.25Å; Y34-D36 PolarHBondContact O-N 2.99Å; D36-E39 PolarHBondContact O-N 3.06Å; D36-Q40 VanDerWaalsContact O-CG 3.29Å; D36-Q40 WeakPolarHBondContact O-CG 3.07Å; D36-Q40 PolarHBondContact O-N 2.99Å
37R96Very high96.9Very high48 Ų4855.5 Ų55.518%0.18125%0.248CC..Hα-helixtrans-63.8-42.5173.1179-172.9173.3-83.8-2.1110.7E30 Y34 R35 E39 Q40 L41 G129 N131E30-R37 IonicContact OE2-CZ 3.08Å; E30-R37 IonicContact OE2-NE 2.69Å; E30-R37 IonicContact OE2-NH1 3.29Å; E30-R37 PolarHBondContact OE2-NH1 3.44Å; Y34-R37 WeakPolarHBondContact O-CA 3.49Å; Y34-R37 WeakPolarHBondContact O-CB 3.49Å; Y34-R37 PolarHBondContact O-N 3.33Å; R35-R37 VanDerWaalsContact C-N 3.3Å; R35-R37 PolarHBondContact O-N 3.45Å; R37-E39 VanDerWaalsContact C-N 3.32Å; R37-E39 PolarHBondContact O-N 3.28Å; R37-Q40 PolarHBondContact O-N 3.01Å; R37-L41 HydrophobicContact CG-CD1 4.29Å; R37-L41 VanDerWaalsContact CZ-CD1 3.45Å; R37-L41 WeakPolarHBondContact O-CG 3.43Å; R37-L41 PolarHBondContact O-N 3.02Å; R37-G129 PolarHBondContact NH2-O 3.4Å; R37-N131 PolarHBondContact NH1-O 2.8Å; R37-N131 PolarHBondContact NH2-O 2.87Å
38M96.9Very high96.6Very high2 Ų260.6 Ų60.61%0.0127%0.273CS..Hα-helixtrans-55.4-49.9175.3-169.618065.500110.7W17 V19 A28 E30 Y34 R35 Q40 L41 L42W17-M38 HydrophobicContact CB-CE 4.2Å; W17-M38 HydrophobicContact CB-SD 3.75Å; W17-M38 HydrophobicContact CD2-CE 4.36Å; W17-M38 HydrophobicContact CG-CE 4.08Å; W17-M38 HydrophobicContact CG-SD 4.23Å; V19-M38 HydrophobicContact CG2-CE 4.32Å; V19-M38 HydrophobicContact CG2-SD 3.78Å; A28-M38 HydrophobicContact CB-CG 3.86Å; A28-M38 HydrophobicContact CB-SD 4.18Å; E30-M38 HydrophobicContact CB-CB 3.82Å; E30-M38 HydrophobicContact CB-CG 3.94Å; E30-M38 HydrophobicContact CB-SD 3.94Å; E30-M38 HydrophobicContact CG-CB 3.88Å; Y34-M38 PolarHBondContact O-N 2.91Å; Y34-M38 VanDerWaalsContact O-N 3.1Å; R35-M38 HydrophobicContact CG-CE 4.37Å; R35-M38 VanDerWaalsContact O-CB 3.23Å; R35-M38 WeakPolarHBondContact O-CB 3.3Å; R35-M38 PolarHBondContact O-N 3.28Å; R35-M38 VanDerWaalsContact O-N 3.1Å; M38-Q40 PolarHBondContact O-N 3.36Å; M38-L41 PolarHBondContact O-N 3.12Å; M38-L42 HydrophobicContact CG-CD1 4.23Å; M38-L42 HydrophobicContact CG-CG 4.49Å; M38-L42 WeakPolarHBondContact O-CG 3.42Å; M38-L42 PolarHBondContact O-N 3.45Å
39E96.8Very high96.4Very high53 Ų5368.8 Ų68.825%0.24831%0.311CS..Hα-helixtrans-62.7-41.9-179.9-69.2-174163.700112.2R35 D36 R37 L41 L42 N43 R53R35-E39 IonicContact CZ-OE1 2.89Å; R35-E39 VanDerWaalsContact NH1-CD 3.32Å; R35-E39 IonicContact NH1-OE1 2.63Å; R35-E39 PolarHBondContact NH1-OE1 2.85Å; R35-E39 IonicContact NH1-OE2 3.7Å; R35-E39 IonicContact NH2-OE1 2.62Å; R35-E39 PolarHBondContact NH2-OE1 3.42Å; R35-E39 PolarHBondContact O-N 3.36Å; D36-E39 PolarHBondContact O-N 3.06Å; R37-E39 VanDerWaalsContact C-N 3.32Å; R37-E39 PolarHBondContact O-N 3.28Å; E39-L41 PolarHBondContact O-N 3.13Å; E39-L42 PolarHBondContact O-N 3Å; E39-N43 WeakPolarHBondContact O-CB 3.43Å; E39-N43 VanDerWaalsContact O-CG 3.26Å; E39-N43 PolarHBondContact O-N 2.95Å; E39-N43 PolarHBondContact O-ND2 2.85Å; E39-N43 VanDerWaalsContact O-ND2 3.14Å; E39-R53 IonicContact OE1-CZ 2.84Å; E39-R53 IonicContact OE1-NH1 3.73Å; E39-R53 PolarHBondContact OE1-NH1 2.65Å
40Q97.2Very high96.3Very high125 Ų12570.1 Ų70.158%0.58433%0.325SS*.Hα-helixtrans-58.7-45.9174.3-73.4172.61.500111.8D36 R37 M38 N43 I44D36-Q40 VanDerWaalsContact O-CG 3.29Å; D36-Q40 WeakPolarHBondContact O-CG 3.07Å; D36-Q40 PolarHBondContact O-N 2.99Å; R37-Q40 PolarHBondContact O-N 3.01Å; M38-Q40 PolarHBondContact O-N 3.36Å; Q40-N43 PolarHBondContact O-N 3.14Å; Q40-I44 WeakPolarHBondContact O-CD1 3.5Å; Q40-I44 VanDerWaalsContact O-CG1 3.24Å; Q40-I44 WeakPolarHBondContact O-CG1 3.45Å; Q40-I44 PolarHBondContact O-N 2.7Å
41L97.1Very high96.3Very high16 Ų1671.1 Ų71.18%0.08433%0.329CS..Hα-helixtrans-67.4-40.6178.9-69.7176.8000112.6R37 M38 E39 N43 I44 H45 P132R37-L41 HydrophobicContact CG-CD1 4.29Å; R37-L41 VanDerWaalsContact CZ-CD1 3.45Å; R37-L41 WeakPolarHBondContact O-CG 3.43Å; R37-L41 PolarHBondContact O-N 3.02Å; M38-L41 PolarHBondContact O-N 3.12Å; E39-L41 PolarHBondContact O-N 3.13Å; L41-N43 VanDerWaalsContact C-N 3.32Å; L41-N43 PolarHBondContact O-N 3.21Å; L41-I44 HydrophobicContact CD2-CD1 4.4Å; L41-I44 PolarHBondContact O-N 3.12Å; L41-H45 WeakPolarHBondContact O-CB 3.1Å; L41-H45 VanDerWaalsContact O-CG 3.26Å; L41-H45 PolarHBondContact O-N 2.9Å; L41-P132 HydrophobicContact CB-CB 4.27Å; L41-P132 HydrophobicContact CD1-CB 4.03Å
42L97.3Very high96.2Very high0 Ų074.7 Ų74.70%035%0.345CS..Hα-helixtrans-60.2-44.1173.9-69.8176.7000110.9L4 A28 M38 E39 I44 H45 Y46 Y51L4-L42 HydrophobicContact CD1-CD1 4.11Å; L4-L42 HydrophobicContact CD1-CD2 3.89Å; A28-L42 HydrophobicContact CB-CD2 4.09Å; M38-L42 HydrophobicContact CG-CD1 4.23Å; M38-L42 HydrophobicContact CG-CG 4.49Å; M38-L42 WeakPolarHBondContact O-CG 3.42Å; M38-L42 PolarHBondContact O-N 3.45Å; E39-L42 PolarHBondContact O-N 3Å; L42-I44 PolarHBondContact O-N 3.48Å; L42-H45 PolarHBondContact O-N 2.86Å; L42-Y46 HydrophobicContact CD2-CD2 4.02Å; L42-Y46 HydrophobicContact CD2-CE2 3.76Å; L42-Y46 WeakPolarHBondContact O-CD2 3.3Å; L42-Y46 PolarHBondContact O-N 3.32Å; L42-Y51 HydrophobicContact CB-CE1 3.99Å; L42-Y51 HydrophobicContact CB-CE2 4.42Å; L42-Y51 HydrophobicContact CD1-CE2 4.37Å
43N97.1Very high96.2Very high53 Ų5374.5 Ų74.528%0.28334%0.342SS..Hα-helixtrans-63.4-40175.9-75-34.8000112.6E39 Q40 L41 H45 R47 H48 Y51E39-N43 WeakPolarHBondContact O-CB 3.43Å; E39-N43 VanDerWaalsContact O-CG 3.26Å; E39-N43 PolarHBondContact O-N 2.95Å; E39-N43 PolarHBondContact O-ND2 2.85Å; E39-N43 VanDerWaalsContact O-ND2 3.14Å; Q40-N43 PolarHBondContact O-N 3.14Å; L41-N43 VanDerWaalsContact C-N 3.32Å; L41-N43 PolarHBondContact O-N 3.21Å; N43-H45 VanDerWaalsContact C-N 3.3Å; N43-H45 PolarHBondContact O-N 3.48Å; N43-R47 WeakPolarHBondContact O-CA 3.43Å; N43-R47 PolarHBondContact O-N 3.49Å; N43-H48 VanDerWaalsContact OD1-CA 3.28Å; N43-H48 WeakPolarHBondContact OD1-CA 3.4Å; N43-H48 PolarHBondContact OD1-ND1 3.29Å; N43-Y51 WeakPolarHBondContact OD1-CE1 3.29Å; N43-Y51 PolarHBondContact OD1-OH 2.74Å; N43-Y51 VanDerWaalsContact OD1-OH 3.12Å
44I96.6Very high96.3Very high124 Ų12471 Ų7164%0.63633%0.329SS*.Hα-helixtrans-63.3-39.3175.2-70.6162.9000110.8Q40 L41 L42Q40-I44 WeakPolarHBondContact O-CD1 3.5Å; Q40-I44 VanDerWaalsContact O-CG1 3.24Å; Q40-I44 WeakPolarHBondContact O-CG1 3.45Å; Q40-I44 PolarHBondContact O-N 2.7Å; L41-I44 HydrophobicContact CD2-CD1 4.4Å; L41-I44 PolarHBondContact O-N 3.12Å; L42-I44 PolarHBondContact O-N 3.48Å
45H96.2Very high96.4Very high26 Ų2672 Ų7212%0.1235%0.348CS..Hα-helixtrans-81.3-37.4-174.8-71.2174.3000113.8L41 L42 N43 W94L41-H45 WeakPolarHBondContact O-CB 3.1Å; L41-H45 VanDerWaalsContact O-CG 3.26Å; L41-H45 PolarHBondContact O-N 2.9Å; L42-H45 PolarHBondContact O-N 2.86Å; N43-H45 VanDerWaalsContact C-N 3.3Å; N43-H45 PolarHBondContact O-N 3.48Å; H45-W94 AromaticContact CE1-CH2 3.8Å; H45-W94 AromaticContact NE2-CH2 3.92Å
46Y95.9Very high96.5Very high35 Ų3569.8 Ų69.814%0.13735%0.345CS..Hα-helixtrans-123.6-6.6-167.3-51.9-57.7000113.6L2 R27 L42 G50 A83 G85L2-Y46 HydrophobicContact CD2-CD1 3.94Å; L2-Y46 HydrophobicContact CD2-CD2 4.38Å; L2-Y46 HydrophobicContact CD2-CE1 4.11Å; L2-Y46 HydrophobicContact CD2-CG 4.1Å; R27-Y46 HydrophobicContact CB-CE2 4.47Å; R27-Y46 WeakPolarHBondContact CD-OH 3.29Å; L42-Y46 HydrophobicContact CD2-CD2 4.02Å; L42-Y46 HydrophobicContact CD2-CE2 3.76Å; L42-Y46 WeakPolarHBondContact O-CD2 3.3Å; L42-Y46 PolarHBondContact O-N 3.32Å; Y46-G50 VanDerWaalsContact O-CA 3.32Å; Y46-G50 WeakPolarHBondContact O-CA 3.43Å; Y46-A83 PolarHBondContact OH-O 2.9Å; Y46-A83 VanDerWaalsContact OH-O 3.12Å; Y46-G85 PolarHBondContact OH-N 3.24Å; Y46-G85 VanDerWaalsContact OH-N 3.17Å
47R94.8Very high96.6Very high204 Ų20470.4 Ų70.477%0.7735%0.353SS*.  trans64.4148.7-169.2-49.6175178.7175.1-1.4111.6N43 E49 G50 Y51N43-R47 WeakPolarHBondContact O-CA 3.43Å; N43-R47 PolarHBondContact O-N 3.49Å; R47-E49 VanDerWaalsContact C-N 3.28Å; R47-E49 PolarHBondContact O-N 2.92Å; R47-G50 PolarHBondContact O-N 2.94Å; R47-Y51 VanDerWaalsContact O-CD1 3.27Å; R47-Y51 WeakPolarHBondContact O-CD1 3.45Å
48H92.8Very high96.7Very high143 Ų14370.1 Ų70.166%0.66236%0.355SS*.G310 helixtrans-56-41-175.3-173.258.5000113.6N43 G50N43-H48 VanDerWaalsContact OD1-CA 3.28Å; N43-H48 WeakPolarHBondContact OD1-CA 3.4Å; N43-H48 PolarHBondContact OD1-ND1 3.29Å; H48-G50 VanDerWaalsContact C-N 3.33Å
49E93.8Very high96.8Very high174 Ų17470.3 Ų70.381%0.81336%0.357SS*.G310 helixtrans-85.2-6.9179.3-57.9176.2148.200113.4R47 Y51R47-E49 VanDerWaalsContact C-N 3.28Å; R47-E49 PolarHBondContact O-N 2.92Å; E49-Y51 VanDerWaalsContact C-N 3.34Å
50G95.6Very high96.8Very high27 Ų2769.6 Ų69.628%0.27836%0.363SS..G310 helixtrans-83.5-12.2-174.800000113.7L2 Y46 R47 H48L2-G50 PolarHBondContact N-O 3.24Å; Y46-G50 VanDerWaalsContact O-CA 3.32Å; Y46-G50 WeakPolarHBondContact O-CA 3.43Å; R47-G50 PolarHBondContact O-N 2.94Å; H48-G50 VanDerWaalsContact C-N 3.33Å
51Y97Very high96.8Very high22 Ų2264.6 Ų64.69%0.08635%0.346CS..EExtended strand (participates in β ladder)trans-140.1155.8179.273.4-87.9000113L2 L4 L42 N43 R47 E49 R53L2-Y51 CarbonylContact O-C 3.56Å; L2-Y51 WeakPolarHBondContact O-CA 3.34Å; L2-Y51 WeakPolarHBondContact O-CB 3.24Å; L4-Y51 HydrophobicContact CD1-CD2 3.52Å; L4-Y51 HydrophobicContact CD1-CE2 4.12Å; L4-Y51 HydrophobicContact CD1-CG 3.89Å; L4-Y51 HydrophobicContact CG-CD2 4.21Å; L4-Y51 HydrophobicContact CG-CG 4.49Å; L42-Y51 HydrophobicContact CB-CE1 3.99Å; L42-Y51 HydrophobicContact CB-CE2 4.42Å; L42-Y51 HydrophobicContact CD1-CE2 4.37Å; N43-Y51 WeakPolarHBondContact OD1-CE1 3.29Å; N43-Y51 PolarHBondContact OD1-OH 2.74Å; N43-Y51 VanDerWaalsContact OD1-OH 3.12Å; R47-Y51 VanDerWaalsContact O-CD1 3.27Å; R47-Y51 WeakPolarHBondContact O-CD1 3.45Å; E49-Y51 VanDerWaalsContact C-N 3.34Å; Y51-R53 HydrophobicContact CD2-CG 3.99Å; Y51-R53 HydrophobicContact CE2-CG 3.77Å
52E97.6Very high96.9Very high75 Ų7564.1 Ų64.135%0.3534%0.343SS..EExtended strand (participates in β ladder)trans-120.4153164.362.6176.4150.500109.7M1 L2 R3 L4 V54M1-E52 HydrophobicContact CG-CB 4.49Å; M1-E52 HydrophobicContact CG-CG 4.32Å; M1-E52 HydrophobicContact SD-CB 3.82Å; M1-E52 HydrophobicContact SD-CG 3.89Å; L2-E52 PolarHBondContact O-N 2.96Å; R3-E52 HydrophobicContact CB-CG 4.45Å; R3-E52 WeakPolarHBondContact CD-OE1 3.34Å; R3-E52 HydrophobicContact CG-CG 3.92Å; R3-E52 VanDerWaalsContact CG-OE1 3.25Å; R3-E52 WeakPolarHBondContact CG-OE1 3.46Å; R3-E52 IonicContact NE-OE1 3.58Å; L4-E52 WeakPolarHBondContact CB-O 3.25Å; L4-E52 PolarHBondContact N-O 3.05Å; E52-V54 HydrophobicContact CG-CG2 4.25Å
53R97.3Very high97Very high55 Ų5564.6 Ų64.621%0.20835%0.346CS..EExtended strand (participates in β ladder)trans-109.8127177.4-71.316764.5-171.53.8109.3L4 E6 R35 E39 Y51L4-R53 HydrophobicContact CB-CG 4.26Å; L4-R53 CarbonylContact O-C 3.59Å; L4-R53 WeakPolarHBondContact O-CA 3.39Å; E6-R53 VanDerWaalsContact CD-NE 3.34Å; E6-R53 VanDerWaalsContact CD-NH2 3.32Å; E6-R53 IonicContact OE1-CZ 3.53Å; E6-R53 IonicContact OE1-NE 2.76Å; E6-R53 PolarHBondContact OE1-NE 3.22Å; E6-R53 IonicContact OE1-NH2 3.53Å; E6-R53 PolarHBondContact OE1-NH2 2.84Å; E6-R53 VanDerWaalsContact OE1-NH2 3.15Å; E6-R53 IonicContact OE2-CZ 3.02Å; E6-R53 IonicContact OE2-NE 3.89Å; E6-R53 PolarHBondContact OE2-NE 2.76Å; E6-R53 IonicContact OE2-NH2 2.89Å; E6-R53 PolarHBondContact OE2-NH2 3.42Å; R35-R53 VanDerWaalsContact NH2-NH1 3.16Å; E39-R53 IonicContact OE1-CZ 2.84Å; E39-R53 IonicContact OE1-NH1 3.73Å; E39-R53 PolarHBondContact OE1-NH1 2.65Å; Y51-R53 HydrophobicContact CD2-CG 3.99Å; Y51-R53 HydrophobicContact CE2-CG 3.77Å
54V98Very high97Very high38 Ų3866.6 Ų66.623%0.2336%0.357CS..EExtended strand (participates in β ladder)trans-125.7121.6-173.9-179.50000108L4 L5 E6 E52 A56L4-V54 PolarHBondContact O-N 3.03Å; L5-V54 CarbonylContact C-O 3.52Å; L5-V54 WeakPolarHBondContact CA-O 3.5Å; L5-V54 HydrophobicContact CD2-CB 4.3Å; L5-V54 HydrophobicContact CD2-CG1 4.45Å; E6-V54 PolarHBondContact N-O 2.89Å; E52-V54 HydrophobicContact CG-CG2 4.25Å; V54-A56 PolarHBondContact O-N 3.17Å
55S98.3Very high97.1Very high107 Ų10764 Ų6475%0.74834%0.341SS*.EExtended strand (participates in β ladder)trans-59.2132.5173.8-56.70000110.5E6E6-S55 WeakPolarHBondContact O-CA 3.45Å
56A98Very high97.2Very high26 Ų2662.8 Ų62.822%0.21534%0.335CS..  trans-136.2164176.100000110.1L5 E6 E7 V54 P59L5-A56 HydrophobicContact CB-CB 3.98Å; E6-A56 PolarHBondContact O-N 3.48Å; E7-A56 WeakPolarHBondContact CB-O 3.42Å; V54-A56 PolarHBondContact O-N 3.17Å; A56-P59 HydrophobicContact CB-CB 4.1Å; A56-P59 HydrophobicContact CB-CG 4.32Å
57T98.2Very high97.3Very high126 Ų12663.6 Ų63.677%0.77335%0.349SS*.SBendtrans-116.3121.7171.8-58.20000108.4
58N98.3Very high97.5Very high42 Ų4257.4 Ų57.423%0.22533%0.331CS..SBendtrans43.755.6-177.7-168.125.4000114E7 G60 G61 L62 S63 D64E7-N58 VanDerWaalsContact CD-N 3.34Å; E7-N58 PolarHBondContact OE1-N 2.73Å; E7-N58 WeakPolarHBondContact OE2-CA 3.46Å; E7-N58 PolarHBondContact OE2-N 3.07Å; N58-G60 PolarHBondContact O-N 3.18Å; N58-G61 PolarHBondContact O-N 3.17Å; N58-G61 WeakPolarHBondContact OD1-CA 3.38Å; N58-L62 PolarHBondContact OD1-N 3.18Å; N58-S63 WeakPolarHBondContact OD1-CB 3.49Å; N58-S63 PolarHBondContact OD1-N 3.34Å; N58-S63 VanDerWaalsContact OD1-N 3.1Å; N58-D64 PolarHBondContact ND2-OD2 2.89Å; N58-D64 PolarHBondContact OD1-N 2.82Å
59P98.1Very high97.8Very high6 Ų650.6 Ų50.64%0.03930%0.3CS..G310 helixtrans-58.8118.2-174.426.4-34.4000110.2L5 F24 A56 G61 L62L5-P59 HydrophobicContact CB-CB 3.93Å; L5-P59 HydrophobicContact CB-CG 4.44Å; L5-P59 HydrophobicContact CD1-CB 4.07Å; F24-P59 HydrophobicContact CD1-CB 4.36Å; F24-P59 HydrophobicContact CE1-CB 4.48Å; A56-P59 HydrophobicContact CB-CB 4.1Å; A56-P59 HydrophobicContact CB-CG 4.32Å; P59-G61 PolarHBondContact O-N 3.48Å; P59-L62 WeakPolarHBondContact O-CB 3.36Å; P59-L62 WeakPolarHBondContact O-CD1 3.47Å; P59-L62 WeakPolarHBondContact O-CG 3.35Å; P59-L62 PolarHBondContact O-N 2.86Å; P59-L62 VanDerWaalsContact O-N 3.15Å
60G97.3Very high98Very high37 Ų3743.3 Ų43.338%0.38127%0.266SS..G310 helixtrans63.716.7-179.400000115.7N58 L62N58-G60 PolarHBondContact O-N 3.18Å; G60-L62 VanDerWaalsContact C-N 3.27Å; G60-L62 PolarHBondContact O-N 3.5Å
61G98.2Very high98.1Very high21 Ų2146.2 Ų46.222%0.21629%0.287CS..G310 helixtrans75.811.2-174.600000114.2N58 P59 S63 K65N58-G61 PolarHBondContact O-N 3.17Å; N58-G61 WeakPolarHBondContact OD1-CA 3.38Å; P59-G61 PolarHBondContact O-N 3.48Å; G61-S63 VanDerWaalsContact C-N 3.34Å; G61-S63 PolarHBondContact O-N 3.09Å; G61-K65 WeakPolarHBondContact O-CG 3.4Å; G61-K65 PolarHBondContact O-N 2.95Å
62L98.7Very high98.1Very high6 Ų647.3 Ų47.33%0.03131%0.305CS..Hα-helixtrans-66.9-35.1-174.3-66.4171.6000112.7V18 C20 F24 L26 N58 P59 G60 K65 L66 L80V18-L62 HydrophobicContact CG1-CB 4Å; C20-L62 HydrophobicContact CB-CD1 3.45Å; C20-L62 VanDerWaalsContact CB-CD1 3.45Å; F24-L62 HydrophobicContact CB-CD1 4.47Å; L26-L62 HydrophobicContact CD2-CD1 3.89Å; L26-L62 HydrophobicContact CD2-CD2 4.38Å; L26-L62 HydrophobicContact CG-CD1 4.39Å; L26-L62 HydrophobicContact CG-CD2 4.32Å; N58-L62 PolarHBondContact OD1-N 3.18Å; P59-L62 WeakPolarHBondContact O-CB 3.36Å; P59-L62 WeakPolarHBondContact O-CD1 3.47Å; P59-L62 WeakPolarHBondContact O-CG 3.35Å; P59-L62 PolarHBondContact O-N 2.86Å; P59-L62 VanDerWaalsContact O-N 3.15Å; G60-L62 VanDerWaalsContact C-N 3.27Å; G60-L62 PolarHBondContact O-N 3.5Å; L62-K65 PolarHBondContact O-N 2.9Å; L62-L66 PolarHBondContact O-N 3.43Å; L62-L80 HydrophobicContact CD2-CD2 3.69Å
63S98.4Very high98.2Very high9 Ų947.8 Ų47.86%0.06331%0.31CS..Hα-helixtrans-69.8-42.3-178.8-62.80000111.4E7 N58 G61 L66 A67E7-S63 VanDerWaalsContact OE2-CB 3.25Å; E7-S63 WeakPolarHBondContact OE2-CB 3.45Å; E7-S63 PolarHBondContact OE2-OG 3.37Å; N58-S63 WeakPolarHBondContact OD1-CB 3.49Å; N58-S63 PolarHBondContact OD1-N 3.34Å; N58-S63 VanDerWaalsContact OD1-N 3.1Å; G61-S63 VanDerWaalsContact C-N 3.34Å; G61-S63 PolarHBondContact O-N 3.09Å; S63-L66 PolarHBondContact O-N 3.09Å; S63-A67 PolarHBondContact O-N 2.89Å
64D98.4Very high98.2Very high95 Ų9546.9 Ų46.951%0.50831%0.309SS..Hα-helixtrans-62.4-43.5174-67.9-16.3000111.2N58 L66 A67 D68N58-D64 PolarHBondContact ND2-OD2 2.89Å; N58-D64 PolarHBondContact OD1-N 2.82Å; D64-L66 VanDerWaalsContact C-N 3.29Å; D64-L66 PolarHBondContact O-N 3.2Å; D64-A67 CarbonylContact O-C 3.58Å; D64-A67 WeakPolarHBondContact O-CA 3.44Å; D64-A67 WeakPolarHBondContact O-CB 3.38Å; D64-A67 PolarHBondContact O-N 3.25Å; D64-D68 PolarHBondContact O-N 3.21Å
65K98.6Very high98Very high71 Ų7147.9 Ų47.931%0.30932%0.321SS..Hα-helixtrans-62.5-35.9176.7-71.4176.3-174.2175.60112.4G61 L62 D68 Y69 V76 L80G61-K65 WeakPolarHBondContact O-CG 3.4Å; G61-K65 PolarHBondContact O-N 2.95Å; L62-K65 PolarHBondContact O-N 2.9Å; K65-D68 PolarHBondContact O-N 3.19Å; K65-Y69 PolarHBondContact O-N 3.22Å; K65-Y69 VanDerWaalsContact O-N 3.1Å; K65-V76 HydrophobicContact CB-CG2 3.81Å; K65-V76 HydrophobicContact CD-CG2 4.45Å; K65-V76 HydrophobicContact CG-CG2 3.84Å; K65-V76 WeakPolarHBondContact O-CG1 3.29Å; K65-L80 HydrophobicContact CB-CD2 3.92Å; K65-L80 HydrophobicContact CD-CD2 3.29Å; K65-L80 HydrophobicContact CG-CD2 4.25Å
66L98.5Very high98Very high0 Ų043.4 Ų43.40%029%0.289CS..Hα-helixtrans-70-36.8172.7-76.8166.3000111.7I9 L16 V18 I29 L62 S63 D64 D68 Y69 F70 V136I9-L66 HydrophobicContact CD1-CB 3.87Å; I9-L66 HydrophobicContact CD1-CD1 4.25Å; L16-L66 HydrophobicContact CD2-CD1 4.41Å; V18-L66 HydrophobicContact CB-CD1 4.26Å; V18-L66 HydrophobicContact CG1-CD1 3.91Å; V18-L66 HydrophobicContact CG2-CD1 3.34Å; I29-L66 HydrophobicContact CD1-CD1 3.98Å; I29-L66 HydrophobicContact CD1-CD2 4.15Å; L62-L66 PolarHBondContact O-N 3.43Å; S63-L66 PolarHBondContact O-N 3.09Å; D64-L66 VanDerWaalsContact C-N 3.29Å; D64-L66 PolarHBondContact O-N 3.2Å; L66-D68 VanDerWaalsContact C-N 3.35Å; L66-Y69 WeakPolarHBondContact O-CB 3.32Å; L66-Y69 PolarHBondContact O-N 3.47Å; L66-F70 WeakPolarHBondContact O-CD2 3.44Å; L66-F70 PolarHBondContact O-N 3.34Å; L66-F70 VanDerWaalsContact O-N 3.16Å; L66-V136 HydrophobicContact CD2-CG2 4.24Å
67A98.3Very high98Very high51 Ų5142.3 Ų42.342%0.42128%0.279SS..Hα-helixtrans-61.6-42.9172.100000111.6S63 D64 Y69 F70 A71S63-A67 PolarHBondContact O-N 2.89Å; D64-A67 CarbonylContact O-C 3.58Å; D64-A67 WeakPolarHBondContact O-CA 3.44Å; D64-A67 WeakPolarHBondContact O-CB 3.38Å; D64-A67 PolarHBondContact O-N 3.25Å; A67-Y69 VanDerWaalsContact C-N 3.31Å; A67-Y69 PolarHBondContact O-N 3.17Å; A67-F70 CarbonylContact O-C 3.53Å; A67-F70 PolarHBondContact O-N 3.26Å; A67-F70 VanDerWaalsContact O-N 3.14Å; A67-A71 WeakPolarHBondContact O-CB 3.26Å; A67-A71 PolarHBondContact O-N 2.87Å
68D98.3Very high97.9Very high75 Ų7540.4 Ų40.440%0.40127%0.265SS..Hα-helixtrans-58.5-41.1174.6-77.9-11.6000112.1D64 K65 L66 A71 G72 N73 V76D64-D68 PolarHBondContact O-N 3.21Å; K65-D68 PolarHBondContact O-N 3.19Å; L66-D68 VanDerWaalsContact C-N 3.35Å; D68-A71 CarbonylContact O-C 3.48Å; D68-A71 PolarHBondContact O-N 3.11Å; D68-G72 PolarHBondContact O-N 3.41Å; D68-G72 VanDerWaalsContact O-N 3.17Å; D68-N73 HydrophobicContact CB-CB 4.2Å; D68-N73 WeakPolarHBondContact O-CB 3.33Å; D68-N73 PolarHBondContact O-N 2.89Å; D68-V76 HydrophobicContact CB-CG1 4.19Å; D68-V76 HydrophobicContact CB-CG2 4.41Å
69Y98.7Very high97.8Very high0 Ų042.6 Ų42.60%028%0.28CS..Hα-helixtrans-58.8-48.9174.1168.9-96.4000111.1K65 L66 A67 A71 G72 L74 I77 I135 L162 H165 E166K65-Y69 PolarHBondContact O-N 3.22Å; K65-Y69 VanDerWaalsContact O-N 3.1Å; L66-Y69 WeakPolarHBondContact O-CB 3.32Å; L66-Y69 PolarHBondContact O-N 3.47Å; A67-Y69 VanDerWaalsContact C-N 3.31Å; A67-Y69 PolarHBondContact O-N 3.17Å; Y69-A71 PolarHBondContact O-N 3.01Å; Y69-G72 PolarHBondContact O-N 3.41Å; Y69-G72 VanDerWaalsContact O-N 3.09Å; Y69-L74 HydrophobicContact CD2-CD2 4.07Å; Y69-L74 HydrophobicContact CE2-CD2 3.83Å; Y69-I77 HydrophobicContact CD2-CD1 4.11Å; Y69-I77 HydrophobicContact CD2-CG2 3.4Å; Y69-I77 HydrophobicContact CE2-CD1 3.87Å; Y69-I77 HydrophobicContact CE2-CG2 4.15Å; Y69-I77 HydrophobicContact CG-CG2 3.66Å; Y69-I135 HydrophobicContact CD1-CG2 3.86Å; Y69-I135 HydrophobicContact CD2-CG2 4.44Å; Y69-I135 HydrophobicContact CE1-CD1 4.42Å; Y69-I135 HydrophobicContact CE1-CG2 3.47Å; Y69-I135 VanDerWaalsContact CE1-CG2 3.47Å; Y69-I135 HydrophobicContact CE2-CG2 4.09Å; Y69-I135 HydrophobicContact CG-CG2 4.32Å; Y69-L162 HydrophobicContact CE1-CD2 4.06Å; Y69-H165 PolarHBondContact O-NE2 3.47Å; Y69-E166 HydrophobicContact CE2-CG 4.35Å; Y69-E166 PolarHBondContact OH-OE1 2.89Å
70F98.4Very high97.8Very high21 Ų2142.4 Ų42.49%0.09228%0.278CS..Hα-helixtrans-67.5-24.7177.2-72.1-67.6000113.1T11 P12 L16 W31 L66 A67 G72 I135 W161 L162 H165T11-F70 HydrophobicContact CG2-CD2 3.99Å; T11-F70 HydrophobicContact CG2-CE2 3.43Å; T11-F70 VanDerWaalsContact CG2-CE2 3.43Å; T11-F70 HydrophobicContact CG2-CZ 3.88Å; P12-F70 HydrophobicContact CG-CB 4.25Å; P12-F70 HydrophobicContact CG-CD1 4.28Å; P12-F70 HydrophobicContact CG-CG 4.45Å; L16-F70 HydrophobicContact CD2-CE2 4.25Å; W31-F70 HydrophobicContact CH2-CE1 4.45Å; W31-F70 AromaticContact CH2-CZ 4Å; W31-F70 HydrophobicContact CH2-CZ 4Å; W31-F70 HydrophobicContact CZ3-CZ 4.49Å; L66-F70 WeakPolarHBondContact O-CD2 3.44Å; L66-F70 PolarHBondContact O-N 3.34Å; L66-F70 VanDerWaalsContact O-N 3.16Å; A67-F70 CarbonylContact O-C 3.53Å; A67-F70 PolarHBondContact O-N 3.26Å; A67-F70 VanDerWaalsContact O-N 3.14Å; F70-G72 VanDerWaalsContact C-N 3.25Å; F70-G72 PolarHBondContact O-N 2.93Å; F70-I135 HydrophobicContact CE1-CD1 4.36Å; F70-I135 HydrophobicContact CE2-CD1 4.21Å; F70-I135 HydrophobicContact CZ-CD1 3.56Å; F70-W161 AromaticContact CD1-CH2 3.9Å; F70-W161 HydrophobicContact CD1-CH2 3.9Å; F70-W161 AromaticContact CD1-CZ3 3.85Å; F70-W161 HydrophobicContact CD1-CZ3 3.85Å; F70-W161 HydrophobicContact CE1-CH2 4.42Å; F70-W161 AromaticContact CE1-CZ3 3.97Å; F70-W161 HydrophobicContact CE1-CZ3 3.97Å; F70-L162 HydrophobicContact CE1-CD2 4.36Å; F70-H165 PolarHBondContact O-CE1 3.36Å; F70-H165 VanDerWaalsContact O-CE1 3.25Å
71A98Very high97.8Very high87 Ų8746.1 Ų46.172%0.71929%0.286SS*.THydrogen-bonded Turntrans-78.8-5173.200000113.7A67 D68 Y69A67-A71 WeakPolarHBondContact O-CB 3.26Å; A67-A71 PolarHBondContact O-N 2.87Å; D68-A71 CarbonylContact O-C 3.48Å; D68-A71 PolarHBondContact O-N 3.11Å; Y69-A71 PolarHBondContact O-N 3.01Å
72G97.4Very high97.8Very high45 Ų4547.1 Ų47.146%0.46429%0.288SS..THydrogen-bonded Turntrans106.8-0.7174.400000114.9D68 Y69 F70 L74D68-G72 PolarHBondContact O-N 3.41Å; D68-G72 VanDerWaalsContact O-N 3.17Å; Y69-G72 PolarHBondContact O-N 3.41Å; Y69-G72 VanDerWaalsContact O-N 3.09Å; F70-G72 VanDerWaalsContact C-N 3.25Å; F70-G72 PolarHBondContact O-N 2.93Å; G72-L74 PolarHBondContact O-N 3.4Å
73N97.9Very high97.7Very high86 Ų8647.8 Ų47.846%0.4629%0.294SS..  trans-78.870.4168.4-177.311.5000110D68 A75 V76D68-N73 HydrophobicContact CB-CB 4.2Å; D68-N73 WeakPolarHBondContact O-CB 3.33Å; D68-N73 PolarHBondContact O-N 2.89Å; N73-A75 VanDerWaalsContact C-N 3.27Å; N73-A75 PolarHBondContact O-N 3.21Å; N73-V76 WeakPolarHBondContact O-CB 3.08Å; N73-V76 WeakPolarHBondContact O-CG1 3.44Å; N73-V76 PolarHBondContact O-N 3Å
74L97.5Very high97.4Very high36 Ų3648.6 Ų48.619%0.18830%0.299CS..G310 helixtrans-60.2-34.4-170-58.1176.8000113.5Y69 G72 V76 I77 C102 H165 E166Y69-L74 HydrophobicContact CD2-CD2 4.07Å; Y69-L74 HydrophobicContact CE2-CD2 3.83Å; G72-L74 PolarHBondContact O-N 3.4Å; L74-V76 PolarHBondContact O-N 3.18Å; L74-I77 WeakPolarHBondContact O-CG1 3.11Å; L74-C102 HydrophobicContact CB-CB 4.33Å; L74-C102 HydrophobicContact CD1-CB 4.27Å; L74-H165 VanDerWaalsContact CD2-CD2 3.5Å; L74-H165 WeakPolarHBondContact CD2-CD2 3.49Å; L74-H165 WeakPolarHBondContact CD2-NE2 3.04Å; L74-E166 HydrophobicContact CD1-CB 4.43Å; L74-E166 HydrophobicContact CD1-CG 4.46Å; L74-E166 HydrophobicContact CD2-CG 4.24Å
75A95.4Very high97Very high59 Ų5944.8 Ų44.849%0.48828%0.282SS..G310 helixtrans-69.2-14.8-176.700000113.6N73 I77 D78N73-A75 VanDerWaalsContact C-N 3.27Å; N73-A75 PolarHBondContact O-N 3.21Å; A75-I77 PolarHBondContact O-N 3.3Å; A75-D78 WeakPolarHBondContact O-CB 3.29Å; A75-D78 PolarHBondContact O-N 3.18Å; A75-D78 VanDerWaalsContact O-N 3.12Å
76V97.6Very high96.8Very high13 Ų1342.9 Ų42.98%0.07928%0.283CS..G310 helixtrans-58.7-32.4-178.4740000112.4K65 D68 N73 L74 D78 T79K65-V76 HydrophobicContact CB-CG2 3.81Å; K65-V76 HydrophobicContact CD-CG2 4.45Å; K65-V76 HydrophobicContact CG-CG2 3.84Å; K65-V76 WeakPolarHBondContact O-CG1 3.29Å; D68-V76 HydrophobicContact CB-CG1 4.19Å; D68-V76 HydrophobicContact CB-CG2 4.41Å; N73-V76 WeakPolarHBondContact O-CB 3.08Å; N73-V76 WeakPolarHBondContact O-CG1 3.44Å; N73-V76 PolarHBondContact O-N 3Å; L74-V76 PolarHBondContact O-N 3.18Å; V76-D78 PolarHBondContact O-N 2.66Å; V76-T79 WeakPolarHBondContact O-CB 3.21Å; V76-T79 PolarHBondContact O-N 3.19Å; V76-T79 PolarHBondContact O-OG1 3.28Å
77I97.2Very high96.7Very high2 Ų246.2 Ų46.21%0.0130%0.303CS..G310 helixtrans-67.1-26.2-178.369.4-179.2000112.5Y69 L74 A75 T79 L80 I135 V136Y69-I77 HydrophobicContact CD2-CD1 4.11Å; Y69-I77 HydrophobicContact CD2-CG2 3.4Å; Y69-I77 HydrophobicContact CE2-CD1 3.87Å; Y69-I77 HydrophobicContact CE2-CG2 4.15Å; Y69-I77 HydrophobicContact CG-CG2 3.66Å; L74-I77 WeakPolarHBondContact O-CG1 3.11Å; A75-I77 PolarHBondContact O-N 3.3Å; I77-T79 PolarHBondContact O-N 3.11Å; I77-L80 HydrophobicContact CB-CD1 4.45Å; I77-L80 HydrophobicContact CG2-CD1 4.49Å; I77-L80 WeakPolarHBondContact O-CB 3.45Å; I77-L80 PolarHBondContact O-N 3.12Å; I77-L80 VanDerWaalsContact O-N 3.11Å; I77-I135 HydrophobicContact CD1-CG2 4.46Å; I77-I135 HydrophobicContact CG2-CG2 4.25Å; I77-V136 HydrophobicContact CB-CG2 4.3Å; I77-V136 HydrophobicContact CG2-CG2 4.46Å
78D96Very high96.6Very high86 Ų8648 Ų4846%0.4631%0.31SS..G310 helixtrans-68.1-24.1179.9-63.1-31.4000111.1A75 V76 L80 R98A75-D78 WeakPolarHBondContact O-CB 3.29Å; A75-D78 PolarHBondContact O-N 3.18Å; A75-D78 VanDerWaalsContact O-N 3.12Å; V76-D78 PolarHBondContact O-N 2.66Å; D78-L80 VanDerWaalsContact C-N 3.32Å; D78-R98 PolarHBondContact O-NH2 3.24Å; D78-R98 VanDerWaalsContact O-NH2 3.17Å
79T96.8Very high96.6Very high89 Ų8946.3 Ų46.355%0.54630%0.3SS..G310 helixtrans-79.3-12176.477.10000113.7V76 I77 E81V76-T79 WeakPolarHBondContact O-CB 3.21Å; V76-T79 PolarHBondContact O-N 3.19Å; V76-T79 PolarHBondContact O-OG1 3.28Å; I77-T79 PolarHBondContact O-N 3.11Å; T79-E81 PolarHBondContact O-N 3.04Å
80L98.2Very high96.5Very high2 Ų248.1 Ų48.11%0.0131%0.308CS..  trans-83.3117.8-174.3-61.3-179.3000110.7L26 L62 K65 I77 D78 R98 V136L26-L80 HydrophobicContact CD1-CB 3.83Å; L26-L80 HydrophobicContact CD1-CD1 4.16Å; L62-L80 HydrophobicContact CD2-CD2 3.69Å; K65-L80 HydrophobicContact CB-CD2 3.92Å; K65-L80 HydrophobicContact CD-CD2 3.29Å; K65-L80 HydrophobicContact CG-CD2 4.25Å; I77-L80 HydrophobicContact CB-CD1 4.45Å; I77-L80 HydrophobicContact CG2-CD1 4.49Å; I77-L80 WeakPolarHBondContact O-CB 3.45Å; I77-L80 PolarHBondContact O-N 3.12Å; I77-L80 VanDerWaalsContact O-N 3.11Å; D78-L80 VanDerWaalsContact C-N 3.32Å; L80-R98 VanDerWaalsContact O-CZ 3.29Å; L80-R98 PolarHBondContact O-NH1 3.34Å; L80-R98 PolarHBondContact O-NH2 3.14Å; L80-V136 HydrophobicContact CB-CG1 3.8Å; L80-V136 HydrophobicContact CB-CG2 4.45Å; L80-V136 HydrophobicContact CD1-CG1 4.45Å; L80-V136 HydrophobicContact CD1-CG2 3.57Å
81E98Very high96.5Very high114 Ų11453.2 Ų53.253%0.53333%0.326SS..  trans-70.5141.3176.6-63.9-163.4125.400111.3R25 L26 T79R25-E81 HydrophobicContact CB-CB 4.47Å; R25-E81 HydrophobicContact CG-CB 4.02Å; R25-E81 IonicContact NE-OE2 3.58Å; L26-E81 WeakPolarHBondContact CB-O 3.43Å; L26-E81 PolarHBondContact N-O 2.81Å; T79-E81 PolarHBondContact O-N 3.04Å
82T98.2Very high96.5Very high43 Ų4353 Ų5326%0.26431%0.31SS..BIsolated β-bridgetrans-126.4137.4178.952.90000110.2L26 R98 I133 V136 V137L26-T82 HydrophobicContact CB-CG2 4.11Å; L26-T82 HydrophobicContact CD1-CG2 4.37Å; T82-R98 PolarHBondContact OG1-NH1 3.04Å; T82-I133 HydrophobicContact CG2-CD1 3.56Å; T82-I133 HydrophobicContact CG2-CG2 4.09Å; T82-V136 HydrophobicContact CG2-CG1 3.75Å; T82-V137 HydrophobicContact CG2-CG2 4.16Å
83A96.5Very high96.5Very high19 Ų1950.8 Ų50.816%0.15729%0.288CS..  trans-132.289.217500000109.6R25 L26 R27 Y46R25-A83 HydrophobicContact CB-CB 3.81Å; L26-A83 PolarHBondContact O-N 3.43Å; R27-A83 WeakPolarHBondContact CD-O 3.32Å; R27-A83 PolarHBondContact NE-O 3.26Å; R27-A83 VanDerWaalsContact NH1-CB 3.35Å; R27-A83 PolarHBondContact NH1-O 3.45Å; Y46-A83 PolarHBondContact OH-O 2.9Å; Y46-A83 VanDerWaalsContact OH-O 3.12Å
84T90.6Very high96.5Very high26 Ų2647 Ų4716%0.1627%0.268CS..  trans-89.9138.5-179.555.20000111.4W94 P132 I133T84-W94 VanDerWaalsContact CB-CZ3 3.41Å; T84-W94 HydrophobicContact CG2-CE3 3.93Å; T84-W94 HydrophobicContact CG2-CZ3 4.02Å; T84-W94 VanDerWaalsContact OG1-CZ3 3.24Å; T84-W94 WeakPolarHBondContact OG1-CZ3 3.44Å; T84-P132 HydrophobicContact CG2-CG 3.94Å; T84-I133 HydrophobicContact CG2-CD1 3.47Å; T84-I133 VanDerWaalsContact CG2-CD1 3.47Å; T84-I133 HydrophobicContact CG2-CG1 3.98Å
85G91.1Very high96.5Very high15 Ų1552.4 Ų52.416%0.15529%0.292CS..  trans-67.1-175.3153.200000111.2Y46 W94Y46-G85 PolarHBondContact OH-N 3.24Å; Y46-G85 VanDerWaalsContact OH-N 3.17Å; G85-W94 WeakPolarHBondContact O-CH2 3.08Å; G85-W94 WeakPolarHBondContact O-CZ3 3.35Å
86G94.4Very high96.6Very high32 Ų3250.1 Ų50.133%0.3327%0.273SS..SBendtrans112.6173.5179.200000114
87T96.8Very high96.6Very high70 Ų7049.5 Ų49.543%0.42927%0.269SS..  trans-68.5157-175.664.40000112F89 Q90 R91T87-F89 PolarHBondContact O-N 2.79Å; T87-Q90 PolarHBondContact O-N 2.77Å; T87-Q90 VanDerWaalsContact O-N 3.15Å; T87-Q90 WeakPolarHBondContact OG1-CB 3.46Å; T87-Q90 VanDerWaalsContact OG1-CG 3.31Å; T87-Q90 WeakPolarHBondContact OG1-CG 3.14Å; T87-Q90 PolarHBondContact OG1-N 2.87Å; T87-Q90 PolarHBondContact OG1-OE1 2.99Å; T87-R91 PolarHBondContact O-N 3.36Å
88P96.6Very high96.7Very high88 Ų8852.4 Ų52.457%0.57128%0.28SS*.Hα-helixtrans-51.1-43.4173.1-28.335.9000113.1R91 E92P88-R91 PolarHBondContact O-N 3.1Å; P88-E92 PolarHBondContact O-N 3.48Å
89F97Very high96.7Very high40 Ų4051.5 Ų51.518%0.17528%0.284CS..Hα-helixtrans-65.2-41.5178.4176.9-112.7000113.2T87 R91 E92 V93 R117 A123 V124 A127T87-F89 PolarHBondContact O-N 2.79Å; F89-R91 VanDerWaalsContact C-N 3.33Å; F89-R91 PolarHBondContact O-N 3.06Å; F89-E92 PolarHBondContact O-N 2.95Å; F89-V93 HydrophobicContact CD2-CG2 4.34Å; F89-V93 HydrophobicContact CE1-CG2 4.09Å; F89-V93 HydrophobicContact CE2-CG2 3.88Å; F89-V93 HydrophobicContact CZ-CG2 3.75Å; F89-V93 WeakPolarHBondContact O-CG2 3.45Å; F89-V93 PolarHBondContact O-N 3.23Å; F89-R117 VanDerWaalsContact CD2-NH1 3.33Å; F89-A123 HydrophobicContact CE1-CB 3.75Å; F89-A123 HydrophobicContact CZ-CB 3.95Å; F89-V124 HydrophobicContact CZ-CG2 3.97Å; F89-A127 HydrophobicContact CD1-CB 4.46Å; F89-A127 HydrophobicContact CE1-CB 4.12Å
90Q97.9Very high96.7Very high38 Ų3847.5 Ų47.518%0.17826%0.26CS..Hα-helixtrans-60.9-44175.3-80.1167.5-41.300111.6T87 V93 W94 A127T87-Q90 PolarHBondContact O-N 2.77Å; T87-Q90 VanDerWaalsContact O-N 3.15Å; T87-Q90 WeakPolarHBondContact OG1-CB 3.46Å; T87-Q90 VanDerWaalsContact OG1-CG 3.31Å; T87-Q90 WeakPolarHBondContact OG1-CG 3.14Å; T87-Q90 PolarHBondContact OG1-N 2.87Å; T87-Q90 PolarHBondContact OG1-OE1 2.99Å; Q90-V93 PolarHBondContact O-N 3.32Å; Q90-W94 HydrophobicContact CB-CD2 4.36Å; Q90-W94 HydrophobicContact CB-CE3 4.38Å; Q90-W94 HydrophobicContact CB-CH2 3.7Å; Q90-W94 HydrophobicContact CB-CZ2 3.66Å; Q90-W94 HydrophobicContact CB-CZ3 4.02Å; Q90-W94 HydrophobicContact CG-CH2 4.38Å; Q90-W94 HydrophobicContact CG-CZ2 4.07Å; Q90-W94 PolarHBondContact O-N 2.82Å; Q90-A127 HydrophobicContact CG-CB 3.99Å
91R97.4Very high96.6Very high127 Ų12751.2 Ų51.248%0.47928%0.284SS..Hα-helixtrans-64.1-40.4178.2-67.5-172.6-66.1174.11.2112.4T87 P88 F89 W94 Q95T87-R91 PolarHBondContact O-N 3.36Å; P88-R91 PolarHBondContact O-N 3.1Å; F89-R91 VanDerWaalsContact C-N 3.33Å; F89-R91 PolarHBondContact O-N 3.06Å; R91-W94 HydrophobicContact CG-CE3 4.08Å; R91-W94 HydrophobicContact CG-CZ3 3.96Å; R91-W94 PolarHBondContact O-N 3.14Å; R91-Q95 WeakPolarHBondContact O-CB 3.49Å; R91-Q95 PolarHBondContact O-N 3.3Å
92E97.2Very high96.4Very high82 Ų8247.5 Ų47.538%0.38327%0.27SS..Hα-helixtrans-57.9-47.2171.2-81.2177.7-175.400111.7P88 F89 Q95 A96 L115 R117P88-E92 PolarHBondContact O-N 3.48Å; F89-E92 PolarHBondContact O-N 2.95Å; E92-Q95 PolarHBondContact O-N 3.24Å; E92-A96 PolarHBondContact O-N 3.12Å; E92-L115 HydrophobicContact CB-CD2 4.34Å; E92-R117 IonicContact OE2-CZ 2.66Å; E92-R117 IonicContact OE2-NH2 3.4Å; E92-R117 PolarHBondContact OE2-NH2 3.34Å
93V98.2Very high96.3Very high0 Ų046.3 Ų46.30%027%0.266CS..Hα-helixtrans-60.8-49.1178.11720000110.6F89 Q90 Q95 A96 L97 L111 L115 V124 A127F89-V93 HydrophobicContact CD2-CG2 4.34Å; F89-V93 HydrophobicContact CE1-CG2 4.09Å; F89-V93 HydrophobicContact CE2-CG2 3.88Å; F89-V93 HydrophobicContact CZ-CG2 3.75Å; F89-V93 WeakPolarHBondContact O-CG2 3.45Å; F89-V93 PolarHBondContact O-N 3.23Å; Q90-V93 PolarHBondContact O-N 3.32Å; V93-Q95 VanDerWaalsContact C-N 3.32Å; V93-Q95 PolarHBondContact O-N 2.99Å; V93-A96 CarbonylContact O-C 3.58Å; V93-A96 WeakPolarHBondContact O-CB 3.4Å; V93-A96 PolarHBondContact O-N 3.04Å; V93-A96 VanDerWaalsContact O-N 3.11Å; V93-L97 HydrophobicContact CG1-CD1 4.49Å; V93-L97 HydrophobicContact CG1-CG 4.42Å; V93-L97 WeakPolarHBondContact O-CG 3.3Å; V93-L97 PolarHBondContact O-N 3.48Å; V93-L111 HydrophobicContact CG1-CD2 4.39Å; V93-L115 HydrophobicContact CB-CD1 4.44Å; V93-L115 HydrophobicContact CG2-CD1 3.65Å; V93-V124 HydrophobicContact CG1-CG1 4.28Å; V93-V124 HydrophobicContact CG2-CG2 4.31Å; V93-A127 HydrophobicContact CB-CB 3.91Å; V93-A127 HydrophobicContact CG1-CB 3.9Å; V93-A127 HydrophobicContact CG2-CB 3.83Å
94W98.3Very high96.2Very high6 Ų650.9 Ų50.92%0.02328%0.284CS..Hα-helixtrans-65.5-34.5-178.6-58.2-28.4000113.2H45 T84 G85 Q90 R91 L97 R98 A127 A130 V137H45-W94 AromaticContact CE1-CH2 3.8Å; H45-W94 AromaticContact NE2-CH2 3.92Å; T84-W94 VanDerWaalsContact CB-CZ3 3.41Å; T84-W94 HydrophobicContact CG2-CE3 3.93Å; T84-W94 HydrophobicContact CG2-CZ3 4.02Å; T84-W94 VanDerWaalsContact OG1-CZ3 3.24Å; T84-W94 WeakPolarHBondContact OG1-CZ3 3.44Å; G85-W94 WeakPolarHBondContact O-CH2 3.08Å; G85-W94 WeakPolarHBondContact O-CZ3 3.35Å; Q90-W94 HydrophobicContact CB-CD2 4.36Å; Q90-W94 HydrophobicContact CB-CE3 4.38Å; Q90-W94 HydrophobicContact CB-CH2 3.7Å; Q90-W94 HydrophobicContact CB-CZ2 3.66Å; Q90-W94 HydrophobicContact CB-CZ3 4.02Å; Q90-W94 HydrophobicContact CG-CH2 4.38Å; Q90-W94 HydrophobicContact CG-CZ2 4.07Å; Q90-W94 PolarHBondContact O-N 2.82Å; R91-W94 HydrophobicContact CG-CE3 4.08Å; R91-W94 HydrophobicContact CG-CZ3 3.96Å; R91-W94 PolarHBondContact O-N 3.14Å; W94-L97 WeakPolarHBondContact O-CB 3.29Å; W94-L97 PolarHBondContact O-N 3.4Å; W94-R98 PolarHBondContact O-N 2.86Å; W94-A127 PolarHBondContact NE1-O 3.16Å; W94-A130 HydrophobicContact CZ2-CB 4.49Å; W94-A130 WeakPolarHBondContact CZ2-O 3.24Å; W94-V137 HydrophobicContact CB-CG1 3.78Å; W94-V137 HydrophobicContact CG-CG1 4.16Å
95Q97.2Very high96.4Very high149 Ų14951.2 Ų51.270%0.69629%0.286SS*.Hα-helixtrans-63.4-43.3171.2-176.2177.1-0.800111.2R91 E92 V93 L97 R98R91-Q95 WeakPolarHBondContact O-CB 3.49Å; R91-Q95 PolarHBondContact O-N 3.3Å; E92-Q95 PolarHBondContact O-N 3.24Å; V93-Q95 VanDerWaalsContact C-N 3.32Å; V93-Q95 PolarHBondContact O-N 2.99Å; Q95-L97 VanDerWaalsContact C-N 3.32Å; Q95-L97 PolarHBondContact O-N 3.26Å; Q95-R98 PolarHBondContact O-N 3.05Å
96A97.7Very high96.6Very high11 Ų1152.1 Ų52.19%0.09129%0.287CS..Hα-helixtrans-66.1-33.5175.800000112.6E92 V93 R98 A99 L111 L115E92-A96 PolarHBondContact O-N 3.12Å; V93-A96 CarbonylContact O-C 3.58Å; V93-A96 WeakPolarHBondContact O-CB 3.4Å; V93-A96 PolarHBondContact O-N 3.04Å; V93-A96 VanDerWaalsContact O-N 3.11Å; A96-R98 VanDerWaalsContact C-N 3.32Å; A96-R98 PolarHBondContact O-N 2.63Å; A96-A99 WeakPolarHBondContact O-CB 3.42Å; A96-A99 PolarHBondContact O-N 3.33Å; A96-A99 VanDerWaalsContact O-N 3.13Å; A96-L111 HydrophobicContact CB-CD1 3.64Å; A96-L115 HydrophobicContact CB-CD2 3.84Å; A96-L115 HydrophobicContact CB-CG 4.38Å
97L97.9Very high96.6Very high0 Ų052.9 Ų52.90%028%0.282CS..Hα-helixtrans-59.1-43.3172.6-67177.7000111.7V93 W94 Q95 A99 I100 L111 N128 V137 P138 C139 V142V93-L97 HydrophobicContact CG1-CD1 4.49Å; V93-L97 HydrophobicContact CG1-CG 4.42Å; V93-L97 WeakPolarHBondContact O-CG 3.3Å; V93-L97 PolarHBondContact O-N 3.48Å; W94-L97 WeakPolarHBondContact O-CB 3.29Å; W94-L97 PolarHBondContact O-N 3.4Å; Q95-L97 VanDerWaalsContact C-N 3.32Å; Q95-L97 PolarHBondContact O-N 3.26Å; L97-A99 PolarHBondContact O-N 2.99Å; L97-A99 VanDerWaalsContact O-N 3.12Å; L97-I100 HydrophobicContact CD2-CD1 3.95Å; L97-I100 WeakPolarHBondContact O-CB 3.36Å; L97-I100 WeakPolarHBondContact O-CG1 3.26Å; L97-I100 PolarHBondContact O-N 2.85Å; L97-L111 HydrophobicContact CD2-CD2 3.61Å; L97-L111 HydrophobicContact CG-CD2 4.47Å; L97-N128 VanDerWaalsContact CD1-OD1 3.26Å; L97-N128 WeakPolarHBondContact CD1-OD1 3.35Å; L97-V137 HydrophobicContact CB-CG1 3.98Å; L97-V137 HydrophobicContact CD1-CG1 3.72Å; L97-V137 HydrophobicContact CG-CG1 4.48Å; L97-P138 HydrophobicContact CB-CG 4.42Å; L97-P138 WeakPolarHBondContact O-CG 3.44Å; L97-C139 HydrophobicContact CD1-CB 4.16Å; L97-V142 HydrophobicContact CD2-CG2 3.25Å
98R97.7Very high96.5Very high64 Ų6451.7 Ų51.724%0.24227%0.269CS..THydrogen-bonded Turntrans-63.6-15.1178.2-70-171.666.3132.18113.9D78 L80 T82 W94 Q95 A96 V137D78-R98 PolarHBondContact O-NH2 3.24Å; D78-R98 VanDerWaalsContact O-NH2 3.17Å; L80-R98 VanDerWaalsContact O-CZ 3.29Å; L80-R98 PolarHBondContact O-NH1 3.34Å; L80-R98 PolarHBondContact O-NH2 3.14Å; T82-R98 PolarHBondContact OG1-NH1 3.04Å; W94-R98 PolarHBondContact O-N 2.86Å; Q95-R98 PolarHBondContact O-N 3.05Å; A96-R98 VanDerWaalsContact C-N 3.32Å; A96-R98 PolarHBondContact O-N 2.63Å; R98-V137 HydrophobicContact CG-CG2 4.26Å
99A96.7Very high96.3Very high66 Ų6649.2 Ų49.255%0.54526%0.26SS..THydrogen-bonded Turntrans-87-5.2175.100000113.5A96 L97 P101A96-A99 WeakPolarHBondContact O-CB 3.42Å; A96-A99 PolarHBondContact O-N 3.33Å; A96-A99 VanDerWaalsContact O-N 3.13Å; L97-A99 PolarHBondContact O-N 2.99Å; L97-A99 VanDerWaalsContact O-N 3.12Å; A99-P101 VanDerWaalsContact O-CD 3.29Å; A99-P101 WeakPolarHBondContact O-CD 3.41Å
100I96.7Very high96.2Very high6 Ų652 Ų523%0.03127%0.273CS..SBendtrans-81.8114.2176.5-53.5170.7000108.1L97 Q104 M106 R141 V142L97-I100 HydrophobicContact CD2-CD1 3.95Å; L97-I100 WeakPolarHBondContact O-CB 3.36Å; L97-I100 WeakPolarHBondContact O-CG1 3.26Å; L97-I100 PolarHBondContact O-N 2.85Å; I100-Q104 HydrophobicContact CG2-CB 4.42Å; I100-M106 HydrophobicContact CD1-CB 3.88Å; I100-M106 HydrophobicContact CD1-SD 4.48Å; I100-M106 HydrophobicContact CG1-CB 4.4Å; I100-M106 HydrophobicContact CG1-CE 4.37Å; I100-R141 HydrophobicContact CB-CB 4.48Å; I100-R141 HydrophobicContact CD1-CB 4.45Å; I100-R141 HydrophobicContact CG2-CB 3.88Å; I100-R141 HydrophobicContact CG2-CG 4.45Å; I100-R141 PolarHBondContact O-NH1 3.45Å; I100-V142 HydrophobicContact CD1-CG2 4.06Å
101P95.6Very high96.2Very high79 Ų7950.2 Ų50.251%0.51327%0.265SS..  trans-65.7157.6-176.7-21.334000113.5A99 Q104A99-P101 VanDerWaalsContact O-CD 3.29Å; A99-P101 WeakPolarHBondContact O-CD 3.41Å; P101-Q104 HydrophobicContact CB-CB 4.47Å; P101-Q104 HydrophobicContact CB-CG 4.15Å; P101-Q104 HydrophobicContact CG-CG 4.38Å; P101-Q104 WeakPolarHBondContact O-CB 3.3Å; P101-Q104 PolarHBondContact O-N 3.37Å; P101-Q104 VanDerWaalsContact O-N 3.16Å
102C95.4Very high96.2Very high37 Ų3744.1 Ų44.125%0.2524%0.242CC..THydrogen-bonded Turntrans-54.7140.3167.7-63.80000110.8L74 Q104 R141 E166L74-C102 HydrophobicContact CB-CB 4.33Å; L74-C102 HydrophobicContact CD1-CB 4.27Å; C102-Q104 PolarHBondContact O-N 3.47Å; C102-R141 PolarHBondContact SG-NH2 3.06Å; C102-E166 HydrophobicContact CB-CB 4.45Å
103G94.6Very high96.1Very high17 Ų1742.8 Ų42.818%0.17525%0.245CC..THydrogen-bonded Turntrans76.9-2.1-178.700000114.6E166G103-E166 WeakPolarHBondContact CA-O 3.4Å; G103-E166 PolarHBondContact N-O 2.69Å; G103-E166 VanDerWaalsContact N-O 3.1Å
104Q95.2Very high96Very high116 Ų11648 Ų4854%0.54227%0.27SS..  trans-109.8152.4174.8-60.6-63-32.500110.7I100 P101 C102I100-Q104 HydrophobicContact CG2-CB 4.42Å; P101-Q104 HydrophobicContact CB-CB 4.47Å; P101-Q104 HydrophobicContact CB-CG 4.15Å; P101-Q104 HydrophobicContact CG-CG 4.38Å; P101-Q104 WeakPolarHBondContact O-CB 3.3Å; P101-Q104 PolarHBondContact O-N 3.37Å; P101-Q104 VanDerWaalsContact O-N 3.16Å; C102-Q104 PolarHBondContact O-N 3.47Å
105V95.1Very high96Very high32 Ų3249.5 Ų49.519%0.19428%0.278CS..  trans-126.2158.6176.3-64.50000110.4R141 I143 L163 Y168V105-R141 CarbonylContact C-O 3.58Å; V105-R141 WeakPolarHBondContact CA-O 3.48Å; V105-R141 WeakPolarHBondContact CB-O 3.41Å; V105-I143 HydrophobicContact CB-CD1 3.96Å; V105-I143 HydrophobicContact CB-CG1 4.21Å; V105-I143 HydrophobicContact CG1-CD1 4.35Å; V105-I143 HydrophobicContact CG1-CG2 4.42Å; V105-I143 HydrophobicContact CG2-CD1 3.64Å; V105-I143 HydrophobicContact CG2-CG1 4.27Å; V105-L163 HydrophobicContact CG1-CD2 3.64Å; V105-Y168 HydrophobicContact CB-CE2 4.19Å; V105-Y168 HydrophobicContact CG1-CD1 4.05Å; V105-Y168 HydrophobicContact CG1-CD2 3.66Å; V105-Y168 HydrophobicContact CG1-CE1 4.04Å; V105-Y168 HydrophobicContact CG1-CE2 3.68Å; V105-Y168 HydrophobicContact CG1-CG 3.84Å; V105-Y168 HydrophobicContact CG2-CD2 4.13Å; V105-Y168 HydrophobicContact CG2-CE2 3.42Å; V105-Y168 VanDerWaalsContact CG2-CE2 3.42Å
106M94.9Very high96Very high35 Ų3545.6 Ų45.617%0.17228%0.277CS..EExtended strand (participates in β ladder)trans-133146.3174.4-168.3167.8-73.700110.7I100 Q110 L111 Q114 R141 V142 I143I100-M106 HydrophobicContact CD1-CB 3.88Å; I100-M106 HydrophobicContact CD1-SD 4.48Å; I100-M106 HydrophobicContact CG1-CB 4.4Å; I100-M106 HydrophobicContact CG1-CE 4.37Å; M106-Q110 HydrophobicContact CG-CB 3.75Å; M106-Q110 HydrophobicContact SD-CB 4.38Å; M106-L111 HydrophobicContact CG-CB 4.17Å; M106-L111 HydrophobicContact SD-CB 3.72Å; M106-L111 HydrophobicContact SD-CD1 3.88Å; M106-L111 HydrophobicContact SD-CG 4.37Å; M106-Q114 PolarHBondContact SD-OE1 2.91Å; M106-R141 PolarHBondContact N-O 3.15Å; M106-V142 CarbonylContact O-C 3.53Å; M106-V142 WeakPolarHBondContact O-CA 3.29Å; M106-V142 WeakPolarHBondContact O-CG1 3.48Å; M106-I143 PolarHBondContact O-N 3.18Å
107H93.9Very high95.9Very high48 Ų4850.1 Ų50.122%0.22229%0.292CS..EExtended strand (participates in β ladder)trans-86.4148.8172.3-52.3-51000111.2G109 Q110 L111 I143 G144H107-G109 PolarHBondContact O-N 3.25Å; H107-G109 VanDerWaalsContact O-N 3.1Å; H107-Q110 HydrophobicContact CB-CB 4.49Å; H107-Q110 HydrophobicContact CB-CG 4.25Å; H107-Q110 VanDerWaalsContact CD2-CD 3.48Å; H107-Q110 PolarHBondContact CD2-OE1 3.32Å; H107-Q110 VanDerWaalsContact CG-OE1 3.31Å; H107-Q110 WeakPolarHBondContact O-CB 3.31Å; H107-Q110 PolarHBondContact O-N 2.96Å; H107-L111 PolarHBondContact O-N 3.14Å; H107-I143 WeakPolarHBondContact CA-O 3.48Å; H107-G144 PolarHBondContact ND1-O 3.48Å
108Y94.6Very high95.7Very high44 Ų4454.8 Ų54.817%0.17332%0.322CS..Hα-helixtrans-51.9-37.6177.5-68.2-75.1000113.7A112 V124 N128 V142Y108-A112 VanDerWaalsContact O-CB 3.3Å; Y108-A112 WeakPolarHBondContact O-CB 3.44Å; Y108-A112 PolarHBondContact O-N 3.2Å; Y108-V124 HydrophobicContact CD1-CG1 4.3Å; Y108-N128 HydrophobicContact CE1-CB 4.09Å; Y108-N128 PolarHBondContact OH-ND2 3.18Å; Y108-V142 HydrophobicContact CD1-CG1 3.45Å; Y108-V142 VanDerWaalsContact CD1-CG1 3.45Å; Y108-V142 HydrophobicContact CD2-CG1 4.08Å; Y108-V142 HydrophobicContact CE1-CB 4.17Å; Y108-V142 HydrophobicContact CE1-CG1 3.42Å; Y108-V142 VanDerWaalsContact CE1-CG1 3.42Å; Y108-V142 HydrophobicContact CE2-CG1 4.08Å; Y108-V142 HydrophobicContact CG-CG1 3.78Å
109G94.1Very high95.5Very high36 Ų3655.6 Ų55.637%0.37135%0.351SS..Hα-helixtrans-70.9-35.7176.400000113.8H107 A112 A113H107-G109 PolarHBondContact O-N 3.25Å; H107-G109 VanDerWaalsContact O-N 3.1Å; G109-A112 PolarHBondContact O-N 2.78Å; G109-A113 WeakPolarHBondContact O-CB 3.21Å; G109-A113 PolarHBondContact O-N 3.02Å
110Q95.1Very high95.5Very high99 Ų9953.5 Ų53.546%0.46333%0.333SS..Hα-helixtrans-67.6-44.9174.9-71.6171-48.800110.6M106 H107 A112 A113 Q114M106-Q110 HydrophobicContact CG-CB 3.75Å; M106-Q110 HydrophobicContact SD-CB 4.38Å; H107-Q110 HydrophobicContact CB-CB 4.49Å; H107-Q110 HydrophobicContact CB-CG 4.25Å; H107-Q110 VanDerWaalsContact CD2-CD 3.48Å; H107-Q110 PolarHBondContact CD2-OE1 3.32Å; H107-Q110 VanDerWaalsContact CG-OE1 3.31Å; H107-Q110 WeakPolarHBondContact O-CB 3.31Å; H107-Q110 PolarHBondContact O-N 2.96Å; Q110-A112 VanDerWaalsContact C-N 3.29Å; Q110-A112 PolarHBondContact O-N 2.9Å; Q110-A113 PolarHBondContact O-N 3.25Å; Q110-A113 VanDerWaalsContact O-N 3.16Å; Q110-Q114 WeakPolarHBondContact O-CB 3.41Å; Q110-Q114 PolarHBondContact O-N 2.93Å
111L96.5Very high95.4Very high0 Ų054.8 Ų54.80%035%0.345CS..Hα-helixtrans-61.4-40.9176.1-17655.8000111.1V93 A96 L97 M106 H107 Q114 L115 V124 V142V93-L111 HydrophobicContact CG1-CD2 4.39Å; A96-L111 HydrophobicContact CB-CD1 3.64Å; L97-L111 HydrophobicContact CD2-CD2 3.61Å; L97-L111 HydrophobicContact CG-CD2 4.47Å; M106-L111 HydrophobicContact CG-CB 4.17Å; M106-L111 HydrophobicContact SD-CB 3.72Å; M106-L111 HydrophobicContact SD-CD1 3.88Å; M106-L111 HydrophobicContact SD-CG 4.37Å; H107-L111 PolarHBondContact O-N 3.14Å; L111-Q114 PolarHBondContact O-N 3.38Å; L111-L115 HydrophobicContact CD1-CD1 4.43Å; L111-L115 HydrophobicContact CG-CD1 4.3Å; L111-L115 VanDerWaalsContact O-CG 3.29Å; L111-L115 WeakPolarHBondContact O-CG 3.13Å; L111-L115 PolarHBondContact O-N 3.01Å; L111-V124 HydrophobicContact CB-CG1 4.11Å; L111-V124 HydrophobicContact CD2-CG1 3.49Å; L111-V124 VanDerWaalsContact CD2-CG1 3.49Å; L111-V124 HydrophobicContact CG-CG1 3.75Å; L111-V142 HydrophobicContact CD2-CG2 4.11Å
112A96.8Very high95.3Very high0 Ų062 Ų620%036%0.362CS..Hα-helixtrans-62.6-42.6174.400000112.4Y108 G109 Q110 L115 R117 A121 V124Y108-A112 VanDerWaalsContact O-CB 3.3Å; Y108-A112 WeakPolarHBondContact O-CB 3.44Å; Y108-A112 PolarHBondContact O-N 3.2Å; G109-A112 PolarHBondContact O-N 2.78Å; Q110-A112 VanDerWaalsContact C-N 3.29Å; Q110-A112 PolarHBondContact O-N 2.9Å; A112-L115 PolarHBondContact O-N 2.7Å; A112-R117 CarbonylContact C-O 3.59Å; A112-R117 WeakPolarHBondContact CB-O 3.34Å; A112-R117 CarbonylContact O-C 3.57Å; A112-R117 WeakPolarHBondContact O-CA 3.47Å; A112-R117 PolarHBondContact O-N 3.45Å; A112-A121 HydrophobicContact CB-CB 4.5Å; A112-V124 HydrophobicContact CB-CG2 3.86Å
113A97Very high95.4Very high54 Ų5462.4 Ų62.445%0.44637%0.368SS..Hα-helixtrans-65.3-41.8175.600000112.4G109 Q110 L115 G116 P118G109-A113 WeakPolarHBondContact O-CB 3.21Å; G109-A113 PolarHBondContact O-N 3.02Å; Q110-A113 PolarHBondContact O-N 3.25Å; Q110-A113 VanDerWaalsContact O-N 3.16Å; A113-L115 PolarHBondContact O-N 3.35Å; A113-G116 WeakPolarHBondContact O-CA 2.87Å; A113-G116 PolarHBondContact O-N 2.99Å; A113-P118 HydrophobicContact CB-CB 4.25Å
114Q96.1Very high95.5Very high110 Ų11061.6 Ų61.651%0.51436%0.359SS..Hα-helixtrans-60.9-34.2175.8-178.7177.8-19.500112.2M106 Q110 L111 G116M106-Q114 PolarHBondContact SD-OE1 2.91Å; Q110-Q114 WeakPolarHBondContact O-CB 3.41Å; Q110-Q114 PolarHBondContact O-N 2.93Å; L111-Q114 PolarHBondContact O-N 3.38Å; Q114-G116 PolarHBondContact O-N 3.23Å
115L96.8Very high95.5Very high37 Ų3757 Ų5719%0.19434%0.344CS..THydrogen-bonded Turntrans-787.3174.1-68.4167.9000113.5E92 V93 A96 L111 A112 A113 R117 V124E92-L115 HydrophobicContact CB-CD2 4.34Å; V93-L115 HydrophobicContact CB-CD1 4.44Å; V93-L115 HydrophobicContact CG2-CD1 3.65Å; A96-L115 HydrophobicContact CB-CD2 3.84Å; A96-L115 HydrophobicContact CB-CG 4.38Å; L111-L115 HydrophobicContact CD1-CD1 4.43Å; L111-L115 HydrophobicContact CG-CD1 4.3Å; L111-L115 VanDerWaalsContact O-CG 3.29Å; L111-L115 WeakPolarHBondContact O-CG 3.13Å; L111-L115 PolarHBondContact O-N 3.01Å; A112-L115 PolarHBondContact O-N 2.7Å; A113-L115 PolarHBondContact O-N 3.35Å; L115-R117 PolarHBondContact O-N 3.06Å; L115-V124 HydrophobicContact CD1-CG2 4.09Å
116G97Very high95.5Very high66 Ų6658.8 Ų58.868%0.6836%0.362SS*.THydrogen-bonded Turntrans71.615.9-177.100000114A113 Q114A113-G116 WeakPolarHBondContact O-CA 2.87Å; A113-G116 PolarHBondContact O-N 2.99Å; Q114-G116 PolarHBondContact O-N 3.23Å
117R96Very high95.6Very high107 Ų10757.3 Ų57.340%0.40436%0.355SS..  trans-131.261.6-174-57.8178.6-163.4-152.98.5111.2F89 E92 A112 L115 G119 A120F89-R117 VanDerWaalsContact CD2-NH1 3.33Å; E92-R117 IonicContact OE2-CZ 2.66Å; E92-R117 IonicContact OE2-NH2 3.4Å; E92-R117 PolarHBondContact OE2-NH2 3.34Å; A112-R117 CarbonylContact C-O 3.59Å; A112-R117 WeakPolarHBondContact CB-O 3.34Å; A112-R117 CarbonylContact O-C 3.57Å; A112-R117 WeakPolarHBondContact O-CA 3.47Å; A112-R117 PolarHBondContact O-N 3.45Å; L115-R117 PolarHBondContact O-N 3.06Å; R117-G119 PolarHBondContact O-N 2.91Å; R117-A120 HydrophobicContact CB-CB 3.71Å; R117-A120 VanDerWaalsContact O-CB 3.26Å; R117-A120 WeakPolarHBondContact O-CB 3.12Å; R117-A120 PolarHBondContact O-N 3.1Å
118P93.6Very high95.7Very high97 Ų9755.5 Ų55.563%0.6335%0.347SS*.THydrogen-bonded Turntrans-56.3-26.5-171.521.9-33.9000115A113 A120A113-P118 HydrophobicContact CB-CB 4.25Å; P118-A120 VanDerWaalsContact C-N 3.34Å
119G94.8Very high95.8Very high82 Ų8255.6 Ų55.685%0.84536%0.361SS*.THydrogen-bonded Turntrans-81.1-3.117500000115.6R117 A121R117-G119 PolarHBondContact O-N 2.91Å; G119-A121 PolarHBondContact O-N 2.89Å
120A95.3Very high95.9Very high21 Ų2154.7 Ų54.717%0.17435%0.35CS..  trans-94.517.5-170.600000114.4R117 P118 R122 A123 V124R117-A120 HydrophobicContact CB-CB 3.71Å; R117-A120 VanDerWaalsContact O-CB 3.26Å; R117-A120 WeakPolarHBondContact O-CB 3.12Å; R117-A120 PolarHBondContact O-N 3.1Å; P118-A120 VanDerWaalsContact C-N 3.34Å; A120-R122 VanDerWaalsContact C-N 3.26Å; A120-R122 PolarHBondContact O-N 3.19Å; A120-R122 VanDerWaalsContact O-N 3.14Å; A120-A123 HydrophobicContact CB-CB 4.39Å; A120-A123 WeakPolarHBondContact O-CA 3.34Å; A120-A123 WeakPolarHBondContact O-CB 3.2Å; A120-A123 PolarHBondContact O-N 2.62Å; A120-V124 WeakPolarHBondContact O-CG2 3.49Å; A120-V124 PolarHBondContact O-N 3.29Å
121A94.5Very high96Very high34 Ų3450 Ų5028%0.28133%0.328SS..Hα-helixtrans-52.9-39.8-175.700000113.6A112 G119 V124 G125A112-A121 HydrophobicContact CB-CB 4.5Å; G119-A121 PolarHBondContact O-N 2.89Å; A121-V124 PolarHBondContact O-N 3Å; A121-G125 PolarHBondContact O-N 2.86Å
122R94.7Very high96Very high230 Ų23050.2 Ų50.287%0.86833%0.329SS*.Hα-helixtrans-66.9-40.8176.3-172.8176.1-178.7172.90.6112.4A120 G125 A126A120-R122 VanDerWaalsContact C-N 3.26Å; A120-R122 PolarHBondContact O-N 3.19Å; A120-R122 VanDerWaalsContact O-N 3.14Å; R122-G125 PolarHBondContact O-N 2.77Å; R122-A126 PolarHBondContact O-N 3.02Å
123A96.5Very high96.1Very high45 Ų4550.2 Ų50.237%0.37233%0.329SS..Hα-helixtrans-68.2-40.5177.100000111.2F89 A120 G125 A126 A127F89-A123 HydrophobicContact CE1-CB 3.75Å; F89-A123 HydrophobicContact CZ-CB 3.95Å; A120-A123 HydrophobicContact CB-CB 4.39Å; A120-A123 WeakPolarHBondContact O-CA 3.34Å; A120-A123 WeakPolarHBondContact O-CB 3.2Å; A120-A123 PolarHBondContact O-N 2.62Å; A123-G125 VanDerWaalsContact C-N 3.32Å; A123-G125 PolarHBondContact O-N 3.09Å; A123-A126 PolarHBondContact O-N 2.86Å; A123-A127 PolarHBondContact O-N 2.73Å
124V96.8Very high96.1Very high0 Ų047.7 Ų47.70%031%0.308CS..Hα-helixtrans-59.7-43.3171.4172.90000110.7F89 V93 Y108 L111 A112 L115 A120 A121 A126 A127 N128F89-V124 HydrophobicContact CZ-CG2 3.97Å; V93-V124 HydrophobicContact CG1-CG1 4.28Å; V93-V124 HydrophobicContact CG2-CG2 4.31Å; Y108-V124 HydrophobicContact CD1-CG1 4.3Å; L111-V124 HydrophobicContact CB-CG1 4.11Å; L111-V124 HydrophobicContact CD2-CG1 3.49Å; L111-V124 VanDerWaalsContact CD2-CG1 3.49Å; L111-V124 HydrophobicContact CG-CG1 3.75Å; A112-V124 HydrophobicContact CB-CG2 3.86Å; L115-V124 HydrophobicContact CD1-CG2 4.09Å; A120-V124 WeakPolarHBondContact O-CG2 3.49Å; A120-V124 PolarHBondContact O-N 3.29Å; A121-V124 PolarHBondContact O-N 3Å; V124-A126 PolarHBondContact O-N 3.11Å; V124-A127 PolarHBondContact O-N 3.43Å; V124-N128 WeakPolarHBondContact O-CB 3.45Å; V124-N128 PolarHBondContact O-N 2.88Å
125G95.1Very high96.2Very high21 Ų2142.4 Ų42.422%0.21628%0.284CS..Hα-helixtrans-58.7-43.8174.300000113.2A121 R122 A123 N128 G129A121-G125 PolarHBondContact O-N 2.86Å; R122-G125 PolarHBondContact O-N 2.77Å; A123-G125 VanDerWaalsContact C-N 3.32Å; A123-G125 PolarHBondContact O-N 3.09Å; G125-N128 PolarHBondContact O-N 3.17Å; G125-G129 PolarHBondContact O-N 3.46Å
126A95.7Very high96.3Very high69 Ų6940.8 Ų40.857%0.5728%0.275SS*.Hα-helixtrans-64.3-42.8175.200000112.2R122 A123 V124 G129 A130R122-A126 PolarHBondContact O-N 3.02Å; A123-A126 PolarHBondContact O-N 2.86Å; V124-A126 PolarHBondContact O-N 3.11Å; A126-G129 PolarHBondContact O-N 3.15Å; A126-A130 WeakPolarHBondContact O-CB 3.21Å; A126-A130 PolarHBondContact O-N 3.11Å
127A96.8Very high96.3Very high3 Ų337.7 Ų37.73%0.02524%0.244CC..Hα-helixtrans-65.1-40.517600000112.4F89 Q90 V93 W94 A123 V124 G129 A130 N131F89-A127 HydrophobicContact CD1-CB 4.46Å; F89-A127 HydrophobicContact CE1-CB 4.12Å; Q90-A127 HydrophobicContact CG-CB 3.99Å; V93-A127 HydrophobicContact CB-CB 3.91Å; V93-A127 HydrophobicContact CG1-CB 3.9Å; V93-A127 HydrophobicContact CG2-CB 3.83Å; W94-A127 PolarHBondContact NE1-O 3.16Å; A123-A127 PolarHBondContact O-N 2.73Å; V124-A127 PolarHBondContact O-N 3.43Å; A127-G129 VanDerWaalsContact C-N 3.35Å; A127-A130 PolarHBondContact O-N 3.4Å; A127-A130 VanDerWaalsContact O-N 3.14Å; A127-N131 PolarHBondContact O-N 3.12Å
128N96.5Very high96.4Very high11 Ų1132.7 Ų32.76%0.05923%0.225CC..Hα-helixtrans-59.9-45.6173.6-169.958000111L97 Y108 V124 G125 A130 N131 C139L97-N128 VanDerWaalsContact CD1-OD1 3.26Å; L97-N128 WeakPolarHBondContact CD1-OD1 3.35Å; Y108-N128 HydrophobicContact CE1-CB 4.09Å; Y108-N128 PolarHBondContact OH-ND2 3.18Å; V124-N128 WeakPolarHBondContact O-CB 3.45Å; V124-N128 PolarHBondContact O-N 2.88Å; G125-N128 PolarHBondContact O-N 3.17Å; N128-A130 PolarHBondContact O-N 3.48Å; N128-N131 VanDerWaalsContact O-CB 3.29Å; N128-N131 WeakPolarHBondContact O-CB 3.37Å; N128-N131 PolarHBondContact O-N 3.03Å; N128-C139 PolarHBondContact ND2-O 3.23Å; N128-C139 WeakPolarHBondContact OD1-CA 3.31Å; N128-C139 WeakPolarHBondContact OD1-CB 3.33Å
129G95.2Very high96.5Very high46 Ų4628.4 Ų28.447%0.47420%0.197SC..Hα-helixtrans-68.3-17176.100000114.5R37 G125 A126 A127R37-G129 PolarHBondContact NH2-O 3.4Å; G125-G129 PolarHBondContact O-N 3.46Å; A126-G129 PolarHBondContact O-N 3.15Å; A127-G129 VanDerWaalsContact C-N 3.35Å
130A96.2Very high96.6Very high17 Ų1724.5 Ų24.514%0.1416%0.157CC..THydrogen-bonded Turntrans-94.71.9175.700000113.5W94 A126 A127 N128 P132W94-A130 HydrophobicContact CZ2-CB 4.49Å; W94-A130 WeakPolarHBondContact CZ2-O 3.24Å; A126-A130 WeakPolarHBondContact O-CB 3.21Å; A126-A130 PolarHBondContact O-N 3.11Å; A127-A130 PolarHBondContact O-N 3.4Å; A127-A130 VanDerWaalsContact O-N 3.14Å; N128-A130 PolarHBondContact O-N 3.48Å; A130-P132 WeakPolarHBondContact O-CD 3.27Å
131N97.5Very high96.6Very high1 Ų123.5 Ų23.51%0.00515%0.149CC..  trans-59.8123.8176.3176.126.1000110.7R37 A127 N128 I133 V137 C139R37-N131 PolarHBondContact NH1-O 2.8Å; R37-N131 PolarHBondContact NH2-O 2.87Å; A127-N131 PolarHBondContact O-N 3.12Å; N128-N131 VanDerWaalsContact O-CB 3.29Å; N128-N131 WeakPolarHBondContact O-CB 3.37Å; N128-N131 PolarHBondContact O-N 3.03Å; N131-I133 PolarHBondContact ND2-O 2.92Å; N131-I133 PolarHBondContact OD1-N 3.1Å; N131-V137 WeakPolarHBondContact ND2-CB 3.09Å; N131-V137 PolarHBondContact ND2-O 3.1Å; N131-C139 HydrophobicContact CB-CB 4.24Å; N131-C139 PolarHBondContact ND2-SG 3.32Å; N131-C139 VanDerWaalsContact ND2-SG 3.36Å
132P97.5Very high96.7Very high3 Ų321.9 Ų21.92%0.01914%0.135CC..SBendtrans-88.4-11.317634.9-34.3000113.6A28 I29 L41 T84 A130A28-P132 CarbonylContact C-O 3.5Å; A28-P132 WeakPolarHBondContact CA-O 3.25Å; I29-P132 PolarHBondContact N-O 2.71Å; L41-P132 HydrophobicContact CB-CB 4.27Å; L41-P132 HydrophobicContact CD1-CB 4.03Å; T84-P132 HydrophobicContact CG2-CG 3.94Å; A130-P132 WeakPolarHBondContact O-CD 3.27Å
133I98.2Very high96.7Very high0 Ų011 Ų110%09%0.094CC..BIsolated β-bridgetrans-11578.6-173.5-46.9-178.3000109.5L26 I29 T82 T84 N131 V136 V137L26-I133 HydrophobicContact CB-CD1 4.04Å; L26-I133 HydrophobicContact CB-CG2 4.1Å; L26-I133 HydrophobicContact CD1-CG2 4.24Å; L26-I133 WeakPolarHBondContact O-CD1 3.23Å; I29-I133 HydrophobicContact CB-CG2 4.17Å; I29-I133 HydrophobicContact CD1-CG2 3.82Å; I29-I133 HydrophobicContact CG1-CG2 3.91Å; T82-I133 HydrophobicContact CG2-CD1 3.56Å; T82-I133 HydrophobicContact CG2-CG2 4.09Å; T84-I133 HydrophobicContact CG2-CD1 3.47Å; T84-I133 VanDerWaalsContact CG2-CD1 3.47Å; T84-I133 HydrophobicContact CG2-CG1 3.98Å; N131-I133 PolarHBondContact ND2-O 2.92Å; N131-I133 PolarHBondContact OD1-N 3.1Å; I133-V136 HydrophobicContact CG2-CB 3.89Å; I133-V136 HydrophobicContact CG2-CG1 4.48Å; I133-V137 HydrophobicContact CB-CB 4.37Å; I133-V137 HydrophobicContact CB-CG2 4Å; I133-V137 HydrophobicContact CG2-CG2 4.49Å; I133-V137 WeakPolarHBondContact O-CB 3.45Å; I133-V137 PolarHBondContact O-N 2.84Å
134S97.5Very high96.4Very high1 Ų19.1 Ų9.11%0.0078%0.08CC..THydrogen-bonded Turntrans-57.5155.9176.7-58.30000111.7I29 V136I29-S134 WeakPolarHBondContact CB-O 3.49Å; I29-S134 WeakPolarHBondContact CG2-O 3.48Å; I29-S134 VanDerWaalsContact O-CB 3.26Å; I29-S134 WeakPolarHBondContact O-CB 3.32Å; I29-S134 PolarHBondContact O-N 2.51Å; I29-S134 PolarHBondContact O-OG 2.73Å; I29-S134 VanDerWaalsContact O-OG 3.1Å; S134-V136 PolarHBondContact O-N 3.02Å
135I97.7Very high95.9Very high0 Ų019.5 Ų19.50%012%0.119CC..THydrogen-bonded Turntrans67.6-61.2-178.9-54.6171.7000113L16 W31 Y69 F70 I77 P138 L162L16-I135 HydrophobicContact CD2-CD1 4.15Å; W31-I135 HydrophobicContact CH2-CD1 3.96Å; W31-I135 HydrophobicContact CZ2-CD1 3.95Å; W31-I135 HydrophobicContact CZ2-CG1 4.35Å; Y69-I135 HydrophobicContact CD1-CG2 3.86Å; Y69-I135 HydrophobicContact CD2-CG2 4.44Å; Y69-I135 HydrophobicContact CE1-CD1 4.42Å; Y69-I135 HydrophobicContact CE1-CG2 3.47Å; Y69-I135 VanDerWaalsContact CE1-CG2 3.47Å; Y69-I135 HydrophobicContact CE2-CG2 4.09Å; Y69-I135 HydrophobicContact CG-CG2 4.32Å; F70-I135 HydrophobicContact CE1-CD1 4.36Å; F70-I135 HydrophobicContact CE2-CD1 4.21Å; F70-I135 HydrophobicContact CZ-CD1 3.56Å; I77-I135 HydrophobicContact CD1-CG2 4.46Å; I77-I135 HydrophobicContact CG2-CG2 4.25Å; I135-P138 WeakPolarHBondContact O-CA 3.41Å; I135-L162 HydrophobicContact CD1-CD2 4.24Å; I135-L162 HydrophobicContact CG1-CD1 4.31Å; I135-L162 HydrophobicContact CG1-CD2 4.14Å
136V98.4Very high95.3Very high2 Ų225.3 Ų25.31%0.01215%0.145CC..THydrogen-bonded Turntrans-71.5-38.1-175.4179.30000112.4L26 I29 L66 I77 L80 T82 I133 S134 P138L26-V136 HydrophobicContact CD1-CB 4.1Å; L26-V136 HydrophobicContact CD1-CG1 3.86Å; L26-V136 HydrophobicContact CD1-CG2 3.82Å; I29-V136 HydrophobicContact CD1-CB 4.17Å; I29-V136 HydrophobicContact CD1-CG2 3.44Å; I29-V136 VanDerWaalsContact CD1-CG2 3.44Å; L66-V136 HydrophobicContact CD2-CG2 4.24Å; I77-V136 HydrophobicContact CB-CG2 4.3Å; I77-V136 HydrophobicContact CG2-CG2 4.46Å; L80-V136 HydrophobicContact CB-CG1 3.8Å; L80-V136 HydrophobicContact CB-CG2 4.45Å; L80-V136 HydrophobicContact CD1-CG1 4.45Å; L80-V136 HydrophobicContact CD1-CG2 3.57Å; T82-V136 HydrophobicContact CG2-CG1 3.75Å; I133-V136 HydrophobicContact CG2-CB 3.89Å; I133-V136 HydrophobicContact CG2-CG1 4.48Å; S134-V136 PolarHBondContact O-N 3.02Å; V136-P138 WeakPolarHBondContact O-CD 3.37Å
137V98Very high94.6Very high2 Ų223.5 Ų23.51%0.01213%0.132CC..SBendtrans-96.3102.6158.5177.50000105.3T82 W94 L97 R98 N131 I133 C139T82-V137 HydrophobicContact CG2-CG2 4.16Å; W94-V137 HydrophobicContact CB-CG1 3.78Å; W94-V137 HydrophobicContact CG-CG1 4.16Å; L97-V137 HydrophobicContact CB-CG1 3.98Å; L97-V137 HydrophobicContact CD1-CG1 3.72Å; L97-V137 HydrophobicContact CG-CG1 4.48Å; R98-V137 HydrophobicContact CG-CG2 4.26Å; N131-V137 WeakPolarHBondContact ND2-CB 3.09Å; N131-V137 PolarHBondContact ND2-O 3.1Å; I133-V137 HydrophobicContact CB-CB 4.37Å; I133-V137 HydrophobicContact CB-CG2 4Å; I133-V137 HydrophobicContact CG2-CG2 4.49Å; I133-V137 WeakPolarHBondContact O-CB 3.45Å; I133-V137 PolarHBondContact O-N 2.84Å; V137-C139 PolarHBondContact O-N 3.1Å
138P97.2Very high94Very high1 Ų126.8 Ų26.81%0.00615%0.152CC..  trans-81.665.3-159.134.6-40.1000112.6L97 I135 V136 H140 R141L97-P138 HydrophobicContact CB-CG 4.42Å; L97-P138 WeakPolarHBondContact O-CG 3.44Å; I135-P138 WeakPolarHBondContact O-CA 3.41Å; V136-P138 WeakPolarHBondContact O-CD 3.37Å; P138-H140 PolarHBondContact O-N 2.98Å; P138-R141 HydrophobicContact CB-CG 3.92Å; P138-R141 WeakPolarHBondContact O-CB 3.48Å; P138-R141 PolarHBondContact O-N 3.46Å
139C96.6Very high93.4Very high7 Ų727.8 Ų27.85%0.04716%0.158CC..G310 helixtrans-63.9-18.6179.958.60000113.7L97 N128 N131 V137 R141L97-C139 HydrophobicContact CD1-CB 4.16Å; N128-C139 PolarHBondContact ND2-O 3.23Å; N128-C139 WeakPolarHBondContact OD1-CA 3.31Å; N128-C139 WeakPolarHBondContact OD1-CB 3.33Å; N131-C139 HydrophobicContact CB-CB 4.24Å; N131-C139 PolarHBondContact ND2-SG 3.32Å; N131-C139 VanDerWaalsContact ND2-SG 3.36Å; V137-C139 PolarHBondContact O-N 3.1Å; C139-R141 VanDerWaalsContact C-N 3.3Å
140H96.5Very high92.7Very high0 Ų028.9 Ų28.90%016%0.155CC..G310 helixtrans-70.9-22172.759.9-76000113.2P138 V142 Y152 K159 L162 E166P138-H140 PolarHBondContact O-N 2.98Å; H140-V142 PolarHBondContact O-N 2.83Å; H140-Y152 HydrophobicContact CB-CD2 4.12Å; H140-Y152 HydrophobicContact CB-CE2 3.83Å; H140-K159 HydrophobicContact CB-CG 4.11Å; H140-K159 VanDerWaalsContact O-CE 3.24Å; H140-K159 WeakPolarHBondContact O-CE 3.24Å; H140-L162 HydrophobicContact CB-CD1 4.19Å; H140-E166 IonicContact CD2-OE2 2.98Å; H140-E166 IonicContact CE1-OE1 2.82Å; H140-E166 VanDerWaalsContact NE2-CD 3.29Å; H140-E166 IonicContact NE2-OE1 2.65Å; H140-E166 PolarHBondContact NE2-OE1 2.63Å; H140-E166 IonicContact NE2-OE2 3.54Å; H140-E166 PolarHBondContact NE2-OE2 2.94Å
141R96.6Very high91.9Very high1 Ų130.3 Ų30.30%0.00417%0.171CC..G310 helixtrans-74.7-8177.1-62.5179.6-169152.37.7113.7I100 C102 V105 M106 P138 C139 E166I100-R141 HydrophobicContact CB-CB 4.48Å; I100-R141 HydrophobicContact CD1-CB 4.45Å; I100-R141 HydrophobicContact CG2-CB 3.88Å; I100-R141 HydrophobicContact CG2-CG 4.45Å; I100-R141 PolarHBondContact O-NH1 3.45Å; C102-R141 PolarHBondContact SG-NH2 3.06Å; V105-R141 CarbonylContact C-O 3.58Å; V105-R141 WeakPolarHBondContact CA-O 3.48Å; V105-R141 WeakPolarHBondContact CB-O 3.41Å; M106-R141 PolarHBondContact N-O 3.15Å; P138-R141 HydrophobicContact CB-CG 3.92Å; P138-R141 WeakPolarHBondContact O-CB 3.48Å; P138-R141 PolarHBondContact O-N 3.46Å; C139-R141 VanDerWaalsContact C-N 3.3Å; R141-E166 IonicContact CZ-OE1 3.58Å; R141-E166 IonicContact CZ-OE2 3.43Å; R141-E166 IonicContact NE-OE1 3.12Å; R141-E166 IonicContact NE-OE2 3.97Å; R141-E166 PolarHBondContact NE-OE2 2.96Å; R141-E166 IonicContact NH2-OE1 3.68Å; R141-E166 PolarHBondContact NH2-OE1 2.82Å; R141-E166 IonicContact NH2-OE2 3.62Å; R141-E166 PolarHBondContact NH2-OE2 3.23Å
142V95.9Very high91.4Very high0 Ų031.6 Ų31.60%018%0.176CC..EExtended strand (participates in β ladder)trans-95122.1177.5-168.20000111.3L97 I100 M106 Y108 L111 H140 K159L97-V142 HydrophobicContact CD2-CG2 3.25Å; I100-V142 HydrophobicContact CD1-CG2 4.06Å; M106-V142 CarbonylContact O-C 3.53Å; M106-V142 WeakPolarHBondContact O-CA 3.29Å; M106-V142 WeakPolarHBondContact O-CG1 3.48Å; Y108-V142 HydrophobicContact CD1-CG1 3.45Å; Y108-V142 VanDerWaalsContact CD1-CG1 3.45Å; Y108-V142 HydrophobicContact CD2-CG1 4.08Å; Y108-V142 HydrophobicContact CE1-CB 4.17Å; Y108-V142 HydrophobicContact CE1-CG1 3.42Å; Y108-V142 VanDerWaalsContact CE1-CG1 3.42Å; Y108-V142 HydrophobicContact CE2-CG1 4.08Å; Y108-V142 HydrophobicContact CG-CG1 3.78Å; L111-V142 HydrophobicContact CD2-CG2 4.11Å; H140-V142 PolarHBondContact O-N 2.83Å; V142-K159 WeakPolarHBondContact O-CE 3.25Å; V142-K159 PolarHBondContact O-NZ 2.72Å
143I94Very high90.7Very high0 Ų032.5 Ų32.50%018%0.184CC..EExtended strand (participates in β ladder)trans-125167.3-174.767.2175.4000112.6V105 M106 H107 L149 L163V105-I143 HydrophobicContact CB-CD1 3.96Å; V105-I143 HydrophobicContact CB-CG1 4.21Å; V105-I143 HydrophobicContact CG1-CD1 4.35Å; V105-I143 HydrophobicContact CG1-CG2 4.42Å; V105-I143 HydrophobicContact CG2-CD1 3.64Å; V105-I143 HydrophobicContact CG2-CG1 4.27Å; M106-I143 PolarHBondContact O-N 3.18Å; H107-I143 WeakPolarHBondContact CA-O 3.48Å; I143-L149 HydrophobicContact CB-CD2 4.46Å; I143-L149 HydrophobicContact CG2-CD2 3.63Å; I143-L163 HydrophobicContact CG2-CD1 4.31Å
144G90.5Very high90.1Very high7 Ų732.5 Ų32.57%0.07218%0.184CC..  trans-63.5156.6172.700000112H107 N146 G147 T148H107-G144 PolarHBondContact ND1-O 3.48Å; G144-N146 PolarHBondContact O-N 3.39Å; G144-G147 PolarHBondContact O-N 3.15Å; G144-G147 VanDerWaalsContact O-N 3.07Å; G144-T148 PolarHBondContact N-O 3.25Å
145R86.1Confident89.9Confident218 Ų21833.5 Ų33.582%0.82319%0.194SC*.THydrogen-bonded Turntrans-58.2-31.1-178.1-174.7178.1-179.5-176.2-0.1113.4G147R145-G147 VanDerWaalsContact C-N 3.27Å; R145-G147 PolarHBondContact O-N 3.01Å
146N83.6Confident89.6Confident143 Ų14336.6 Ų36.677%0.76521%0.213SC*.THydrogen-bonded Turntrans-93.524.4-179.1-60.3-6.9000112.1G144 T148G144-N146 PolarHBondContact O-N 3.39Å; N146-T148 HydrophobicContact CB-CG2 4.45Å; N146-T148 PolarHBondContact O-N 3.08Å
147G80.4Confident89.4Confident30 Ų3044.5 Ų44.531%0.30925%0.25SS..SBendtrans75.5-3.3-175.100000114.6G144 R145 L149G144-G147 PolarHBondContact O-N 3.15Å; G144-G147 VanDerWaalsContact O-N 3.07Å; R145-G147 VanDerWaalsContact C-N 3.27Å; R145-G147 PolarHBondContact O-N 3.01Å; G147-L149 PolarHBondContact O-N 2.98Å
148T83.3Confident89.3Confident72 Ų7246.1 Ų46.144%0.44226%0.256SS..  trans-64.9128.7-174.653.50000112.1G144 N146 T150G144-T148 PolarHBondContact N-O 3.25Å; N146-T148 HydrophobicContact CB-CG2 4.45Å; N146-T148 PolarHBondContact O-N 3.08Å; T148-T150 VanDerWaalsContact C-N 3.32Å; T148-T150 PolarHBondContact O-N 2.93Å
149L85.5Confident89.2Confident33 Ų3346.1 Ų46.117%0.17326%0.256CS..  trans-77.286.4170.9-62.3-172.4000109.6I143 G147 V156 K159 E160 L163 L170I143-L149 HydrophobicContact CB-CD2 4.46Å; I143-L149 HydrophobicContact CG2-CD2 3.63Å; G147-L149 PolarHBondContact O-N 2.98Å; L149-V156 HydrophobicContact CB-CG1 3.87Å; L149-K159 HydrophobicContact CD2-CG 4.48Å; L149-E160 HydrophobicContact CD1-CB 3.71Å; L149-E160 HydrophobicContact CD1-CG 4.42Å; L149-L163 HydrophobicContact CD1-CD1 4.42Å; L149-L163 HydrophobicContact CD2-CD1 3.47Å; L149-L163 VanDerWaalsContact CD2-CD1 3.47Å; L149-L170 HydrophobicContact CD1-CD1 3.69Å; L149-L170 HydrophobicContact CD1-CD2 3.77Å; L149-L170 HydrophobicContact CD1-CG 4.4Å; L149-L170 HydrophobicContact CD2-CD2 3.93Å; L149-L170 HydrophobicContact CG-CD2 3.85Å
150T79.2Confident89.2Confident69 Ų6948.9 Ų48.942%0.42327%0.268SS..  trans-105.5137.6172.760.90000109.9T148 K159T148-T150 VanDerWaalsContact C-N 3.32Å; T148-T150 PolarHBondContact O-N 2.93Å; T150-K159 PolarHBondContact O-NZ 3.49Å
151G79.8Confident89.2Confident46 Ų4652.9 Ų52.947%0.47428%0.283SS..  trans65.1133.2172.100000115K159G151-K159 WeakPolarHBondContact O-CD 3.32Å; G151-K159 PolarHBondContact O-NZ 2.91Å
152Y87.6Confident89.2Confident28 Ų2852.8 Ų52.811%0.1128%0.283CS..  trans-168.7136.6162.9-178.1-125.3000106.8W31 H140 G154 G155 R158 K159 L162W31-Y152 AromaticContact NE1-CE1 3.67Å; W31-Y152 AromaticContact NE1-CZ 3.78Å; W31-Y152 PolarHBondContact NE1-OH 3.24Å; H140-Y152 HydrophobicContact CB-CD2 4.12Å; H140-Y152 HydrophobicContact CB-CE2 3.83Å; Y152-G154 VanDerWaalsContact CD1-CA 3.43Å; Y152-G154 VanDerWaalsContact CD1-N 3.27Å; Y152-G154 VanDerWaalsContact CE1-CA 3.5Å; Y152-G154 PolarHBondContact O-N 3.25Å; Y152-G155 VanDerWaalsContact CD1-O 3.29Å; Y152-G155 WeakPolarHBondContact CD1-O 3.4Å; Y152-G155 PolarHBondContact O-N 2.93Å; Y152-R158 HydrophobicContact CD1-CB 4.21Å; Y152-R158 HydrophobicContact CE1-CB 3.86Å; Y152-K159 HydrophobicContact CD1-CB 3.93Å; Y152-K159 HydrophobicContact CD2-CB 4.49Å; Y152-K159 HydrophobicContact CG-CB 3.84Å; Y152-K159 HydrophobicContact CG-CD 4.44Å; Y152-L162 HydrophobicContact CE1-CD1 4.13Å; Y152-L162 VanDerWaalsContact OH-CD1 3.29Å; Y152-L162 WeakPolarHBondContact OH-CD1 3.11Å
153A83.3Confident89.2Confident22 Ų2252.9 Ų52.918%0.18228%0.283CS..THydrogen-bonded Turntrans-55.9-40.5179.100000111.4Y34 G155Y34-A153 WeakPolarHBondContact CD1-O 3.4Å; Y34-A153 VanDerWaalsContact CD2-O 3.3Å; Y34-A153 WeakPolarHBondContact CD2-O 3.34Å; Y34-A153 VanDerWaalsContact CE1-O 3.29Å; Y34-A153 WeakPolarHBondContact CE1-O 3.24Å; Y34-A153 WeakPolarHBondContact CE2-O 3.48Å; A153-G155 VanDerWaalsContact C-N 3.29Å; A153-G155 PolarHBondContact O-N 3.06Å
154G85Confident89.3Confident1 Ų159.3 Ų59.31%0.0131%0.307CS..THydrogen-bonded Turntrans-79.84.617700000116.5Y152 R158Y152-G154 VanDerWaalsContact CD1-CA 3.43Å; Y152-G154 VanDerWaalsContact CD1-N 3.27Å; Y152-G154 VanDerWaalsContact CE1-CA 3.5Å; Y152-G154 PolarHBondContact O-N 3.25Å; G154-R158 WeakPolarHBondContact O-CD 3.36Å; G154-R158 WeakPolarHBondContact O-CG 3.49Å; G154-R158 PolarHBondContact O-NH1 2.84Å
155G92.4Very high89.7Confident21 Ų2161.3 Ų61.322%0.21632%0.315CS..  trans87.1147.4-176.800000115.1Y152 A153 Q157 R158 K159Y152-G155 VanDerWaalsContact CD1-O 3.29Å; Y152-G155 WeakPolarHBondContact CD1-O 3.4Å; Y152-G155 PolarHBondContact O-N 2.93Å; A153-G155 VanDerWaalsContact C-N 3.29Å; A153-G155 PolarHBondContact O-N 3.06Å; G155-Q157 VanDerWaalsContact C-N 3.28Å; G155-Q157 PolarHBondContact O-N 3.39Å; G155-R158 PolarHBondContact O-N 2.92Å; G155-R158 VanDerWaalsContact O-N 3.09Å; G155-K159 PolarHBondContact O-N 2.83Å
156V92.9Very high90.2Very high65 Ų6551.3 Ų51.339%0.39428%0.277SS..Hα-helixtrans-59.6-34.9-170.91760000113.2L149 R158 K159 E160L149-V156 HydrophobicContact CB-CG1 3.87Å; V156-R158 PolarHBondContact O-N 2.65Å; V156-K159 WeakPolarHBondContact O-CB 3.29Å; V156-K159 PolarHBondContact O-N 2.95Å; V156-E160 PolarHBondContact O-N 3.38Å
157Q93.2Very high90.8Very high169 Ų16947.1 Ų47.179%0.7927%0.268SS*.Hα-helixtrans-60.7-41.7177-69.4176.9-13.300112.6G155 E160 W161G155-Q157 VanDerWaalsContact C-N 3.28Å; G155-Q157 PolarHBondContact O-N 3.39Å; Q157-E160 PolarHBondContact O-N 2.96Å; Q157-W161 PolarHBondContact O-N 3.28Å
158R95.9Very high91.4Very high36 Ų3648.2 Ų48.214%0.13626%0.263CS..Hα-helixtrans-67.7-39.2175.1-69.9-165.2-179.898.2-4.4111.9L13 Y152 G154 G155 V156 E160 W161 L162L13-R158 HydrophobicContact CB-CG 4.43Å; L13-R158 HydrophobicContact CD1-CB 4.13Å; L13-R158 HydrophobicContact CD1-CG 4.15Å; L13-R158 HydrophobicContact CD2-CG 4.34Å; L13-R158 PolarHBondContact O-NE 2.82Å; L13-R158 PolarHBondContact O-NH2 3.05Å; L13-R158 VanDerWaalsContact O-NH2 3.14Å; Y152-R158 HydrophobicContact CD1-CB 4.21Å; Y152-R158 HydrophobicContact CE1-CB 3.86Å; G154-R158 WeakPolarHBondContact O-CD 3.36Å; G154-R158 WeakPolarHBondContact O-CG 3.49Å; G154-R158 PolarHBondContact O-NH1 2.84Å; G155-R158 PolarHBondContact O-N 2.92Å; G155-R158 VanDerWaalsContact O-N 3.09Å; V156-R158 PolarHBondContact O-N 2.65Å; R158-E160 VanDerWaalsContact C-N 3.34Å; R158-W161 PolarHBondContact O-N 2.92Å; R158-L162 WeakPolarHBondContact O-CB 3.39Å; R158-L162 VanDerWaalsContact O-CG 3.25Å; R158-L162 WeakPolarHBondContact O-CG 3.36Å; R158-L162 PolarHBondContact O-N 3.36Å
159K96Very high91.1Very high0 Ų051.2 Ų51.20%028%0.276CS..Hα-helixtrans-58.9-47.1175.2173.6167.8179.4172.40111.2H140 V142 L149 T150 G151 Y152 G155 V156 L162 L163H140-K159 HydrophobicContact CB-CG 4.11Å; H140-K159 VanDerWaalsContact O-CE 3.24Å; H140-K159 WeakPolarHBondContact O-CE 3.24Å; V142-K159 WeakPolarHBondContact O-CE 3.25Å; V142-K159 PolarHBondContact O-NZ 2.72Å; L149-K159 HydrophobicContact CD2-CG 4.48Å; T150-K159 PolarHBondContact O-NZ 3.49Å; G151-K159 WeakPolarHBondContact O-CD 3.32Å; G151-K159 PolarHBondContact O-NZ 2.91Å; Y152-K159 HydrophobicContact CD1-CB 3.93Å; Y152-K159 HydrophobicContact CD2-CB 4.49Å; Y152-K159 HydrophobicContact CG-CB 3.84Å; Y152-K159 HydrophobicContact CG-CD 4.44Å; G155-K159 PolarHBondContact O-N 2.83Å; V156-K159 WeakPolarHBondContact O-CB 3.29Å; V156-K159 PolarHBondContact O-N 2.95Å; K159-L162 PolarHBondContact O-N 3.23Å; K159-L163 HydrophobicContact CG-CD1 4.08Å; K159-L163 WeakPolarHBondContact O-CB 3.48Å; K159-L163 VanDerWaalsContact O-CG 3.29Å; K159-L163 WeakPolarHBondContact O-CG 3.27Å; K159-L163 PolarHBondContact O-N 2.91Å
160E95.4Very high90.4Very high65 Ų6551.6 Ų51.630%0.30428%0.278SS..Hα-helixtrans-58.4-48.2174.6168.3160.7-153.900111.8L149 V156 Q157 R158 L162 L163 R164 L170L149-E160 HydrophobicContact CD1-CB 3.71Å; L149-E160 HydrophobicContact CD1-CG 4.42Å; V156-E160 PolarHBondContact O-N 3.38Å; Q157-E160 PolarHBondContact O-N 2.96Å; R158-E160 VanDerWaalsContact C-N 3.34Å; E160-L162 PolarHBondContact O-N 3.47Å; E160-L163 PolarHBondContact O-N 3.44Å; E160-R164 WeakPolarHBondContact O-CG 3.38Å; E160-R164 PolarHBondContact O-N 2.85Å; E160-R164 IonicContact OE1-CZ 3.32Å; E160-R164 VanDerWaalsContact OE1-CZ 3.32Å; E160-R164 IonicContact OE1-NE 2.98Å; E160-R164 PolarHBondContact OE1-NE 2.66Å; E160-R164 IonicContact OE1-NH2 2.78Å; E160-R164 PolarHBondContact OE1-NH2 3.4Å; E160-L170 HydrophobicContact CB-CD1 4.13Å; E160-L170 HydrophobicContact CG-CD1 3.49Å; E160-L170 VanDerWaalsContact CG-CD1 3.49Å; E160-L170 WeakPolarHBondContact OE1-CD1 3.25Å
161W96.3Very high89.4Confident84 Ų8459.4 Ų59.432%0.31832%0.316SS..Hα-helixtrans-60.1-45.9179.2-171.3101000112.1P12 L13 F70 Q157 R158 L163 R164 H165P12-W161 HydrophobicContact CB-CH2 4.22Å; P12-W161 HydrophobicContact CB-CZ2 3.88Å; P12-W161 HydrophobicContact CG-CH2 4.4Å; P12-W161 HydrophobicContact CG-CZ2 4.43Å; L13-W161 HydrophobicContact CD1-CB 4.21Å; L13-W161 HydrophobicContact CD1-CD2 3.84Å; L13-W161 HydrophobicContact CD1-CE3 3.44Å; L13-W161 VanDerWaalsContact CD1-CE3 3.44Å; L13-W161 HydrophobicContact CD1-CG 4.19Å; L13-W161 HydrophobicContact CD1-CZ3 4.13Å; L13-W161 HydrophobicContact CD2-CB 3.82Å; L13-W161 HydrophobicContact CD2-CD2 3.72Å; L13-W161 HydrophobicContact CD2-CE3 4.22Å; L13-W161 HydrophobicContact CD2-CG 3.53Å; L13-W161 HydrophobicContact CG-CD2 3.81Å; L13-W161 HydrophobicContact CG-CE3 3.8Å; L13-W161 HydrophobicContact CG-CG 4.15Å; L13-W161 HydrophobicContact CG-CZ3 4.35Å; F70-W161 AromaticContact CD1-CH2 3.9Å; F70-W161 HydrophobicContact CD1-CH2 3.9Å; F70-W161 AromaticContact CD1-CZ3 3.85Å; F70-W161 HydrophobicContact CD1-CZ3 3.85Å; F70-W161 HydrophobicContact CE1-CH2 4.42Å; F70-W161 AromaticContact CE1-CZ3 3.97Å; F70-W161 HydrophobicContact CE1-CZ3 3.97Å; Q157-W161 PolarHBondContact O-N 3.28Å; R158-W161 PolarHBondContact O-N 2.92Å; W161-L163 VanDerWaalsContact C-N 3.35Å; W161-L163 PolarHBondContact O-N 3.48Å; W161-R164 PolarHBondContact O-N 2.89Å; W161-H165 HydrophobicContact CD2-CB 4.47Å; W161-H165 HydrophobicContact CE3-CB 3.83Å; W161-H165 HydrophobicContact CH2-CB 3.92Å; W161-H165 AromaticContact CH2-CG 3.63Å; W161-H165 AromaticContact CH2-ND1 3.62Å; W161-H165 HydrophobicContact CZ3-CB 3.53Å; W161-H165 AromaticContact CZ3-CD2 3.92Å; W161-H165 AromaticContact CZ3-CG 3.55Å; W161-H165 WeakPolarHBondContact O-CB 3.28Å; W161-H165 PolarHBondContact O-N 2.69Å
162L97.2Very high89.9Confident0 Ų060.1 Ų60.10%031%0.308CS..Hα-helixtrans-61.9-42.7179.2-71166.8000111.6L13 W31 Y69 F70 I135 H140 Y152 R158 K159 E160 H165 E166L13-L162 HydrophobicContact CD1-CD2 4.11Å; L13-L162 HydrophobicContact CD1-CG 4.02Å; W31-L162 HydrophobicContact CZ2-CD1 4.24Å; Y69-L162 HydrophobicContact CE1-CD2 4.06Å; F70-L162 HydrophobicContact CE1-CD2 4.36Å; I135-L162 HydrophobicContact CD1-CD2 4.24Å; I135-L162 HydrophobicContact CG1-CD1 4.31Å; I135-L162 HydrophobicContact CG1-CD2 4.14Å; H140-L162 HydrophobicContact CB-CD1 4.19Å; Y152-L162 HydrophobicContact CE1-CD1 4.13Å; Y152-L162 VanDerWaalsContact OH-CD1 3.29Å; Y152-L162 WeakPolarHBondContact OH-CD1 3.11Å; R158-L162 WeakPolarHBondContact O-CB 3.39Å; R158-L162 VanDerWaalsContact O-CG 3.25Å; R158-L162 WeakPolarHBondContact O-CG 3.36Å; R158-L162 PolarHBondContact O-N 3.36Å; K159-L162 PolarHBondContact O-N 3.23Å; E160-L162 PolarHBondContact O-N 3.47Å; L162-H165 PolarHBondContact O-N 3.02Å; L162-E166 WeakPolarHBondContact O-CB 3.16Å; L162-E166 VanDerWaalsContact O-CG 3.3Å; L162-E166 WeakPolarHBondContact O-CG 3.43Å; L162-E166 PolarHBondContact O-N 2.97Å
163L96.7Very high90.1Very high1 Ų161.8 Ų61.81%0.00532%0.319CS..Hα-helixtrans-61.1-46.2175.8-74.5171.7000111.5V105 I143 L149 K159 E160 W161 E166 G167 Y168V105-L163 HydrophobicContact CG1-CD2 3.64Å; I143-L163 HydrophobicContact CG2-CD1 4.31Å; L149-L163 HydrophobicContact CD1-CD1 4.42Å; L149-L163 HydrophobicContact CD2-CD1 3.47Å; L149-L163 VanDerWaalsContact CD2-CD1 3.47Å; K159-L163 HydrophobicContact CG-CD1 4.08Å; K159-L163 WeakPolarHBondContact O-CB 3.48Å; K159-L163 VanDerWaalsContact O-CG 3.29Å; K159-L163 WeakPolarHBondContact O-CG 3.27Å; K159-L163 PolarHBondContact O-N 2.91Å; E160-L163 PolarHBondContact O-N 3.44Å; W161-L163 VanDerWaalsContact C-N 3.35Å; W161-L163 PolarHBondContact O-N 3.48Å; L163-E166 CarbonylContact O-C 3.56Å; L163-E166 PolarHBondContact O-N 3.14Å; L163-G167 PolarHBondContact O-N 2.9Å; L163-Y168 HydrophobicContact CB-CD1 4.04Å; L163-Y168 HydrophobicContact CD1-CD1 4.31Å; L163-Y168 HydrophobicContact CD2-CD1 4.31Å; L163-Y168 HydrophobicContact CD2-CG 4.48Å; L163-Y168 HydrophobicContact CG-CD1 4.46Å; L163-Y168 WeakPolarHBondContact O-CB 3.45Å; L163-Y168 PolarHBondContact O-N 3.4Å
164R96.1Very high90.4Very high135 Ų13564 Ų6451%0.50933%0.326SS..Hα-helixtrans-63.7-43.6177.2-71.8174.9179.4-99.82.2112.1E160 W161 E166 G167E160-R164 WeakPolarHBondContact O-CG 3.38Å; E160-R164 PolarHBondContact O-N 2.85Å; E160-R164 IonicContact OE1-CZ 3.32Å; E160-R164 VanDerWaalsContact OE1-CZ 3.32Å; E160-R164 IonicContact OE1-NE 2.98Å; E160-R164 PolarHBondContact OE1-NE 2.66Å; E160-R164 IonicContact OE1-NH2 2.78Å; E160-R164 PolarHBondContact OE1-NH2 3.4Å; W161-R164 PolarHBondContact O-N 2.89Å; R164-E166 PolarHBondContact O-N 3.15Å; R164-G167 PolarHBondContact O-N 3.38Å
165H97.5Very high90.7Very high50 Ų5067.7 Ų67.723%0.23135%0.345CS..Hα-helixtrans-58.7-35.8175.8-176.765.4000111.7Y69 F70 L74 W161 L162 G167Y69-H165 PolarHBondContact O-NE2 3.47Å; F70-H165 PolarHBondContact O-CE1 3.36Å; F70-H165 VanDerWaalsContact O-CE1 3.25Å; L74-H165 VanDerWaalsContact CD2-CD2 3.5Å; L74-H165 WeakPolarHBondContact CD2-CD2 3.49Å; L74-H165 WeakPolarHBondContact CD2-NE2 3.04Å; W161-H165 HydrophobicContact CD2-CB 4.47Å; W161-H165 HydrophobicContact CE3-CB 3.83Å; W161-H165 HydrophobicContact CH2-CB 3.92Å; W161-H165 AromaticContact CH2-CG 3.63Å; W161-H165 AromaticContact CH2-ND1 3.62Å; W161-H165 HydrophobicContact CZ3-CB 3.53Å; W161-H165 AromaticContact CZ3-CD2 3.92Å; W161-H165 AromaticContact CZ3-CG 3.55Å; W161-H165 WeakPolarHBondContact O-CB 3.28Å; W161-H165 PolarHBondContact O-N 2.69Å; L162-H165 PolarHBondContact O-N 3.02Å; H165-G167 PolarHBondContact O-N 2.82Å
166E97.5Very high90.6Very high7 Ų770.6 Ų70.63%0.03335%0.353CS..THydrogen-bonded Turntrans-80.32.3175.3-69.8177.9177.800114.4Y69 L74 C102 G103 H140 R141 L162 L163 R164Y69-E166 HydrophobicContact CE2-CG 4.35Å; Y69-E166 PolarHBondContact OH-OE1 2.89Å; L74-E166 HydrophobicContact CD1-CB 4.43Å; L74-E166 HydrophobicContact CD1-CG 4.46Å; L74-E166 HydrophobicContact CD2-CG 4.24Å; C102-E166 HydrophobicContact CB-CB 4.45Å; G103-E166 WeakPolarHBondContact CA-O 3.4Å; G103-E166 PolarHBondContact N-O 2.69Å; G103-E166 VanDerWaalsContact N-O 3.1Å; H140-E166 IonicContact CD2-OE2 2.98Å; H140-E166 IonicContact CE1-OE1 2.82Å; H140-E166 VanDerWaalsContact NE2-CD 3.29Å; H140-E166 IonicContact NE2-OE1 2.65Å; H140-E166 PolarHBondContact NE2-OE1 2.63Å; H140-E166 IonicContact NE2-OE2 3.54Å; H140-E166 PolarHBondContact NE2-OE2 2.94Å; R141-E166 IonicContact CZ-OE1 3.58Å; R141-E166 IonicContact CZ-OE2 3.43Å; R141-E166 IonicContact NE-OE1 3.12Å; R141-E166 IonicContact NE-OE2 3.97Å; R141-E166 PolarHBondContact NE-OE2 2.96Å; R141-E166 IonicContact NH2-OE1 3.68Å; R141-E166 PolarHBondContact NH2-OE1 2.82Å; R141-E166 IonicContact NH2-OE2 3.62Å; R141-E166 PolarHBondContact NH2-OE2 3.23Å; L162-E166 WeakPolarHBondContact O-CB 3.16Å; L162-E166 VanDerWaalsContact O-CG 3.3Å; L162-E166 WeakPolarHBondContact O-CG 3.43Å; L162-E166 PolarHBondContact O-N 2.97Å; L163-E166 CarbonylContact O-C 3.56Å; L163-E166 PolarHBondContact O-N 3.14Å; R164-E166 PolarHBondContact O-N 3.15Å
167G95.2Very high90.5Very high56 Ų5671 Ų7158%0.57735%0.35SS*.THydrogen-bonded Turntrans87.27.8178.100000115.1L163 R164 H165 L169L163-G167 PolarHBondContact O-N 2.9Å; R164-G167 PolarHBondContact O-N 3.38Å; H165-G167 PolarHBondContact O-N 2.82Å; G167-L169 PolarHBondContact O-N 3.12Å
168Y92.9Very high90.3Very high52 Ų5264 Ų6420%0.20432%0.319CS..  trans-79.7118.7172.3-178.8-99.5000110.6V105 L163 L170V105-Y168 HydrophobicContact CB-CE2 4.19Å; V105-Y168 HydrophobicContact CG1-CD1 4.05Å; V105-Y168 HydrophobicContact CG1-CD2 3.66Å; V105-Y168 HydrophobicContact CG1-CE1 4.04Å; V105-Y168 HydrophobicContact CG1-CE2 3.68Å; V105-Y168 HydrophobicContact CG1-CG 3.84Å; V105-Y168 HydrophobicContact CG2-CD2 4.13Å; V105-Y168 HydrophobicContact CG2-CE2 3.42Å; V105-Y168 VanDerWaalsContact CG2-CE2 3.42Å; L163-Y168 HydrophobicContact CB-CD1 4.04Å; L163-Y168 HydrophobicContact CD1-CD1 4.31Å; L163-Y168 HydrophobicContact CD2-CD1 4.31Å; L163-Y168 HydrophobicContact CD2-CG 4.48Å; L163-Y168 HydrophobicContact CG-CD1 4.46Å; L163-Y168 WeakPolarHBondContact O-CB 3.45Å; L163-Y168 PolarHBondContact O-N 3.4Å; Y168-L170 HydrophobicContact CD1-CD2 4.24Å; Y168-L170 HydrophobicContact CD1-CG 4.2Å; Y168-L170 HydrophobicContact CE1-CD2 3.64Å; Y168-L170 HydrophobicContact CE1-CG 4.02Å
169L78.5Confident89.9Confident136 Ų13666.2 Ų66.271%0.71233%0.333SS*.  trans-88117175.9-67.7169.6000109.9G167 L171G167-L169 PolarHBondContact O-N 3.12Å; L169-L171 PolarHBondContact O-N 2.85Å
170L69.5Low89.4Confident41 Ų4171.7 Ų71.722%0.21536%0.361CS..  trans-75104.9167.1-67.7155.8000107.7L149 E160 Y168L149-L170 HydrophobicContact CD1-CD1 3.69Å; L149-L170 HydrophobicContact CD1-CD2 3.77Å; L149-L170 HydrophobicContact CD1-CG 4.4Å; L149-L170 HydrophobicContact CD2-CD2 3.93Å; L149-L170 HydrophobicContact CG-CD2 3.85Å; E160-L170 HydrophobicContact CB-CD1 4.13Å; E160-L170 HydrophobicContact CG-CD1 3.49Å; E160-L170 VanDerWaalsContact CG-CD1 3.49Å; E160-L170 WeakPolarHBondContact OE1-CD1 3.25Å; Y168-L170 HydrophobicContact CD1-CD2 4.24Å; Y168-L170 HydrophobicContact CD1-CG 4.2Å; Y168-L170 HydrophobicContact CE1-CD2 3.64Å; Y168-L170 HydrophobicContact CE1-CG 4.02Å
171L59.5Low88.8Confident233 Ų23372.3 Ų72.3100%1.2237%0.366SS*.  trans-78.80163.9-65.2172.2000109.5L169L169-L171 PolarHBondContact O-N 2.85Å

Retrieved 171 of 171 residues in 157.3 ms (Link to these results)

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