A0A3Q0KRP3_SCHMA Loading...

Abasic site processing protein HMCES

AlphaFold DB , UniProt , Accession A0A3Q0KRP3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 307 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M77.9Confident94.3Very high85 Ų8531.8 Ų31.842%0.41917%0.174SC..  0127.60-85.2-161.2-75.700104G3 N96 E127 H181 R183M1-G3 PolarHBondContact O-N 3.03Å; M1-N96 HydrophobicContact SD-CB 3.91Å; M1-E127 WeakPolarHBondContact CA-OE2 3.15Å; M1-E127 PolarHBondContact N-OE2 2.89Å; M1-H181 PolarHBondContact N-CE1 3Å; M1-H181 PolarHBondContact N-NE2 3.42Å; M1-R183 HydrophobicContact CG-CB 3.92Å; M1-R183 HydrophobicContact CG-CG 3.98Å
2C82.9Confident94.4Very high0 Ų036.4 Ų36.40%021%0.211CC..  trans-52.3111.2-172.7176.20000111.2N96 F125 E127C2-N96 PolarHBondContact O-ND2 3.49Å; C2-N96 PolarHBondContact O-OD1 3.25Å; C2-F125 HydrophobicContact CB-CD2 4.11Å; C2-E127 PolarHBondContact N-OE2 3.14Å
3G94.4Very high94.6Very high21 Ų2137.7 Ų37.722%0.21622%0.219CC..  trans-123.68.2-178.300000113M1 P50M1-G3 PolarHBondContact O-N 3.03Å; G3-P50 VanDerWaalsContact O-CD 3.27Å; G3-P50 WeakPolarHBondContact O-CD 3.35Å
4R98Very high94.8Very high29 Ų2935 Ų3511%0.10920%0.204CC..  trans-154.1136.4176.2-161.369.264.282.3-5.2111.1N47 I48 S49 Y126 W128 V233R4-N47 WeakPolarHBondContact CD-OD1 3.35Å; R4-N47 WeakPolarHBondContact CG-OD1 3.39Å; R4-N47 VanDerWaalsContact NH1-CG 3.33Å; R4-N47 PolarHBondContact NH1-ND2 2.95Å; R4-N47 PolarHBondContact NH1-OD1 3.35Å; R4-I48 WeakPolarHBondContact CA-O 3Å; R4-I48 WeakPolarHBondContact CD-O 3.19Å; R4-S49 WeakPolarHBondContact CD-OG 3.15Å; R4-S49 PolarHBondContact NE-OG 3.16Å; R4-Y126 HydrophobicContact CB-CD2 3.79Å; R4-Y126 HydrophobicContact CB-CG 4.37Å; R4-Y126 HydrophobicContact CG-CD2 3.52Å; R4-Y126 HydrophobicContact CG-CE2 4.06Å; R4-Y126 HydrophobicContact CG-CG 4.33Å; R4-Y126 PolarHBondContact O-N 2.88Å; R4-W128 HydrophobicContact CB-CH2 3.68Å; R4-W128 HydrophobicContact CB-CZ3 3.96Å; R4-W128 HydrophobicContact CG-CH2 4.18Å; R4-V233 PolarHBondContact NH1-O 2.9Å
5T98.6Very high94.8Very high0 Ų033.6 Ų33.60%020%0.196CC..EExtended strand (participates in β ladder)trans-131.2169.2177.462.40000111.6I48 W77 V122 G124 F125 M151T5-I48 PolarHBondContact N-O 3.07Å; T5-I48 WeakPolarHBondContact O-CB 3.42Å; T5-I48 PolarHBondContact O-N 2.99Å; T5-W77 HydrophobicContact CG2-CH2 3.98Å; T5-W77 HydrophobicContact CG2-CZ3 4.15Å; T5-V122 HydrophobicContact CG2-CG1 4.06Å; T5-G124 WeakPolarHBondContact CA-O 3.18Å; T5-F125 HydrophobicContact CG2-CB 3.96Å; T5-M151 HydrophobicContact CG2-CE 4.26Å
6A98.6Very high94.8Very high0 Ų033.9 Ų33.90%020%0.204CC..EExtended strand (participates in β ladder)trans-124.7132.3170.300000109.4Y46 Q123 G124 Y126 Y139 I244A6-Y46 WeakPolarHBondContact CB-O 3.32Å; A6-Q123 WeakPolarHBondContact O-CB 3.47Å; A6-Q123 PolarHBondContact O-N 3.42Å; A6-G124 PolarHBondContact N-O 3.16Å; A6-G124 PolarHBondContact O-N 3.26Å; A6-Y126 HydrophobicContact CB-CE2 4.09Å; A6-Y139 HydrophobicContact CB-CE2 3.78Å; A6-I244 HydrophobicContact CB-CG2 3.59Å
7C98.1Very high94.8Very high1 Ų134.8 Ų34.81%0.00721%0.205CC..EExtended strand (participates in β ladder)trans-155.394.9167.8-164.90000106.9Y42 P44 S45 I48C7-Y42 VanDerWaalsContact C-OH 3.27Å; C7-Y42 PolarHBondContact O-OH 3.37Å; C7-Y42 PolarHBondContact SG-OH 2.74Å; C7-Y42 VanDerWaalsContact SG-OH 3.38Å; C7-P44 WeakPolarHBondContact O-CA 3.31Å; C7-S45 CarbonylContact C-O 3.37Å; C7-S45 PolarHBondContact N-O 3.17Å; C7-S45 PolarHBondContact O-N 3.24Å; C7-I48 HydrophobicContact CB-CD1 3.71Å
8A98Very high94.7Very high22 Ų2233.1 Ų33.118%0.18220%0.195CC..  trans-109.821.9-176.400000112.3Y46A8-Y46 HydrophobicContact CB-CD1 3.75Å; A8-Y46 HydrophobicContact CB-CD2 3.98Å; A8-Y46 HydrophobicContact CB-CE1 3.55Å; A8-Y46 HydrophobicContact CB-CE2 3.78Å; A8-Y46 HydrophobicContact CB-CG 3.96Å
9L97.7Very high94.5Very high35 Ų3535.2 Ų35.218%0.18320%0.202CC..SBendtrans-92.3150.6178.9-59.8178.6000110.9T13 I14 K17 Y42 Q123 L148L9-T13 HydrophobicContact CB-CG2 4.45Å; L9-T13 HydrophobicContact CD1-CG2 4.21Å; L9-T13 HydrophobicContact CD2-CG2 4.38Å; L9-I14 HydrophobicContact CB-CD1 4.33Å; L9-I14 HydrophobicContact CB-CG1 3.82Å; L9-K17 HydrophobicContact CD1-CD 4.25Å; L9-Y42 WeakPolarHBondContact O-CE1 3.08Å; L9-Y42 PolarHBondContact O-OH 3.03Å; L9-Y42 VanDerWaalsContact O-OH 3.08Å; L9-Q123 HydrophobicContact CD1-CG 3.97Å; L9-Q123 HydrophobicContact CG-CG 4.02Å; L9-L148 HydrophobicContact CD1-CD2 3.62Å
10E96.9Very high94.1Very high119 Ų11933.6 Ų33.656%0.55619%0.193SC*.  trans-69.5150171.7-68.1-62.6155.800111.4S12 T13 I14E10-S12 VanDerWaalsContact C-N 3.29Å; E10-S12 PolarHBondContact O-N 3.17Å; E10-S12 VanDerWaalsContact O-N 3.16Å; E10-T13 WeakPolarHBondContact O-CB 3.37Å; E10-T13 PolarHBondContact O-N 3.13Å; E10-I14 PolarHBondContact O-N 2.85Å; E10-I14 VanDerWaalsContact O-N 3.14Å
11P96.4Very high93.8Very high38 Ų3836 Ų3625%0.24721%0.205CC..Hα-helixtrans-48.5-42.8-179.3-32.637.2000115.5T13 I14 C15 W33 Y42P11-T13 VanDerWaalsContact C-N 3.34Å; P11-T13 PolarHBondContact O-N 3.44Å; P11-I14 PolarHBondContact O-N 3.17Å; P11-C15 PolarHBondContact O-N 2.94Å; P11-C15 PolarHBondContact O-SG 2.95Å; P11-W33 HydrophobicContact CB-CD2 3.78Å; P11-W33 HydrophobicContact CB-CE3 3.76Å; P11-W33 HydrophobicContact CB-CG 4.45Å; P11-W33 HydrophobicContact CB-CH2 3.86Å; P11-W33 HydrophobicContact CB-CZ2 3.88Å; P11-W33 HydrophobicContact CB-CZ3 3.8Å; P11-W33 HydrophobicContact CG-CH2 4Å; P11-W33 HydrophobicContact CG-CZ2 3.83Å; P11-W33 HydrophobicContact CG-CZ3 4.44Å; P11-Y42 HydrophobicContact CG-CD1 4.21Å
12S95.5Very high94.2Very high87 Ų8732.4 Ų32.461%0.60819%0.188SC*.Hα-helixtrans-63.1-39.4179.650.70000112.5E10 I14 C15 A16E10-S12 VanDerWaalsContact C-N 3.29Å; E10-S12 PolarHBondContact O-N 3.17Å; E10-S12 VanDerWaalsContact O-N 3.16Å; S12-I14 VanDerWaalsContact C-N 3.34Å; S12-C15 PolarHBondContact O-N 3.42Å; S12-A16 WeakPolarHBondContact O-CB 3.43Å; S12-A16 PolarHBondContact O-N 2.72Å
13T96.6Very high94.1Very high53 Ų5341.4 Ų41.433%0.32522%0.222SC..Hα-helixtrans-66.7-37.9175.6-52.70000111.2L9 E10 P11 A16 K17L9-T13 HydrophobicContact CB-CG2 4.45Å; L9-T13 HydrophobicContact CD1-CG2 4.21Å; L9-T13 HydrophobicContact CD2-CG2 4.38Å; E10-T13 WeakPolarHBondContact O-CB 3.37Å; E10-T13 PolarHBondContact O-N 3.13Å; P11-T13 VanDerWaalsContact C-N 3.34Å; P11-T13 PolarHBondContact O-N 3.44Å; T13-A16 PolarHBondContact O-N 3.07Å; T13-K17 HydrophobicContact CG2-CD 4.32Å; T13-K17 WeakPolarHBondContact O-CG 3.08Å; T13-K17 PolarHBondContact O-N 3.36Å; T13-K17 VanDerWaalsContact O-N 3.08Å
14I97.3Very high93.5Very high0 Ų045.7 Ų45.70%024%0.24CC..Hα-helixtrans-65.5-46.8175.4-57.2174.7000110L9 E10 P11 S12 A16 K17 C18 W33 Y42 P55 L72 V121 L148L9-I14 HydrophobicContact CB-CD1 4.33Å; L9-I14 HydrophobicContact CB-CG1 3.82Å; E10-I14 PolarHBondContact O-N 2.85Å; E10-I14 VanDerWaalsContact O-N 3.14Å; P11-I14 PolarHBondContact O-N 3.17Å; S12-I14 VanDerWaalsContact C-N 3.34Å; I14-A16 VanDerWaalsContact C-N 3.32Å; I14-A16 PolarHBondContact O-N 3.32Å; I14-K17 PolarHBondContact O-N 3.08Å; I14-C18 WeakPolarHBondContact O-CB 3.33Å; I14-C18 PolarHBondContact O-N 3.41Å; I14-C18 VanDerWaalsContact O-N 3.11Å; I14-C18 PolarHBondContact O-SG 2.86Å; I14-W33 HydrophobicContact CB-CZ3 4.26Å; I14-W33 HydrophobicContact CD1-CH2 4.31Å; I14-W33 HydrophobicContact CD1-CZ3 4.23Å; I14-W33 HydrophobicContact CG2-CZ3 4.39Å; I14-Y42 HydrophobicContact CD1-CE1 3.66Å; I14-P55 HydrophobicContact CD1-CG 3.96Å; I14-P55 HydrophobicContact CG2-CG 4.49Å; I14-L72 HydrophobicContact CB-CD1 4.41Å; I14-L72 HydrophobicContact CG2-CD1 3.75Å; I14-L72 HydrophobicContact CG2-CD2 4.36Å; I14-V121 HydrophobicContact CG2-CG1 3.94Å; I14-L148 HydrophobicContact CG2-CD1 4.17Å
15C95.4Very high92.2Very high14 Ų1451.9 Ų51.910%0.09528%0.275CS..Hα-helixtrans-54.9-47174.3-74.20000111.9P11 S12 K17 C18 P31 L72P11-C15 PolarHBondContact O-N 2.94Å; P11-C15 PolarHBondContact O-SG 2.95Å; S12-C15 PolarHBondContact O-N 3.42Å; C15-K17 VanDerWaalsContact C-N 3.32Å; C15-K17 PolarHBondContact O-N 3.18Å; C15-C18 PolarHBondContact O-N 3.24Å; C15-P31 PolarHBondContact SG-O 2.8Å; C15-P31 VanDerWaalsContact SG-O 3.37Å; C15-L72 HydrophobicContact CB-CD1 4.39Å
16A94.1Very high91.3Very high39 Ų3956.7 Ų56.732%0.32230%0.296SS..Hα-helixtrans-62.9-36.5-179.400000113S12 T13 I14 C18 H19S12-A16 WeakPolarHBondContact O-CB 3.43Å; S12-A16 PolarHBondContact O-N 2.72Å; T13-A16 PolarHBondContact O-N 3.07Å; I14-A16 VanDerWaalsContact C-N 3.32Å; I14-A16 PolarHBondContact O-N 3.32Å; A16-C18 VanDerWaalsContact C-N 3.34Å; A16-H19 PolarHBondContact O-ND1 3.45Å
17K94.8Very high90.4Very high49 Ų4963.3 Ų63.321%0.21333%0.327CS..Hα-helixtrans-82.5-6.3178.2-71.2179.6179-93.80114.2L9 T13 I14 C15 E146 L148L9-K17 HydrophobicContact CD1-CD 4.25Å; T13-K17 HydrophobicContact CG2-CD 4.32Å; T13-K17 WeakPolarHBondContact O-CG 3.08Å; T13-K17 PolarHBondContact O-N 3.36Å; T13-K17 VanDerWaalsContact O-N 3.08Å; I14-K17 PolarHBondContact O-N 3.08Å; C15-K17 VanDerWaalsContact C-N 3.32Å; C15-K17 PolarHBondContact O-N 3.18Å; K17-E146 VanDerWaalsContact NZ-C 3.32Å; K17-E146 VanDerWaalsContact NZ-CA 3.32Å; K17-E146 PolarHBondContact NZ-O 3.18Å; K17-E146 IonicContact NZ-OE2 3.55Å; K17-E146 PolarHBondContact NZ-OE2 2.89Å; K17-L148 HydrophobicContact CB-CD1 3.75Å; K17-L148 HydrophobicContact CB-CG 3.97Å; K17-L148 HydrophobicContact CD-CD1 4.35Å; K17-L148 HydrophobicContact CD-CD2 4.11Å; K17-L148 HydrophobicContact CD-CG 4.04Å
18C94.3Very high89.6Confident3 Ų364.2 Ų64.22%0.0233%0.331CS..THydrogen-bonded Turntrans-104.320.4179.6-710000113.4I14 C15 A16 P31 L72I14-C18 WeakPolarHBondContact O-CB 3.33Å; I14-C18 PolarHBondContact O-N 3.41Å; I14-C18 VanDerWaalsContact O-N 3.11Å; I14-C18 PolarHBondContact O-SG 2.86Å; C15-C18 PolarHBondContact O-N 3.24Å; A16-C18 VanDerWaalsContact C-N 3.34Å; C18-P31 HydrophobicContact CB-CG 3.74Å; C18-P31 WeakPolarHBondContact O-CD 3.31Å; C18-L72 HydrophobicContact CB-CD1 4.32Å
19H89.5Confident88.8Confident73 Ų7365.3 Ų65.334%0.33835%0.345SS..  trans-69.8145.4166.769.8-92.7000109.5A16 N21 Q30A16-H19 PolarHBondContact O-ND1 3.45Å; H19-N21 PolarHBondContact CD2-ND2 3.36Å; H19-N21 PolarHBondContact NE2-ND2 2.76Å; H19-N21 VanDerWaalsContact NE2-ND2 3.17Å; H19-Q30 HydrophobicContact CB-CG 4.46Å
20L87.1Confident88.4Confident3 Ų370 Ų702%0.01637%0.366CS..EExtended strand (participates in β ladder)trans-119124.4-179.5-54.4176.2000110.7L22 I28 D191 I194L20-L22 HydrophobicContact CB-CD2 4.42Å; L20-I28 HydrophobicContact CB-CB 4.26Å; L20-I28 PolarHBondContact N-O 3.19Å; L20-I28 VanDerWaalsContact N-O 3.13Å; L20-I28 PolarHBondContact O-N 2.85Å; L20-D191 HydrophobicContact CB-CB 4.18Å; L20-D191 HydrophobicContact CD2-CB 4.23Å; L20-I194 HydrophobicContact CD1-CB 4.48Å; L20-I194 HydrophobicContact CD1-CG2 3.73Å; L20-I194 HydrophobicContact CD2-CB 4.16Å; L20-I194 HydrophobicContact CD2-CD1 3.89Å; L20-I194 HydrophobicContact CD2-CG2 3.76Å; L20-I194 HydrophobicContact CG-CG2 4.42Å
21N88.1Confident88.2Confident84 Ų8464.7 Ų64.745%0.44934%0.341SS..EExtended strand (participates in β ladder)trans-106.296.6176.4-59.3-59000109.9H19 D191H19-N21 PolarHBondContact CD2-ND2 3.36Å; H19-N21 PolarHBondContact NE2-ND2 2.76Å; H19-N21 VanDerWaalsContact NE2-ND2 3.17Å; N21-D191 PolarHBondContact N-OD2 3.1Å
22L85.9Confident88Confident10 Ų1065.2 Ų65.25%0.05235%0.346CS..  trans-79.1152.1-176-51.9-180000111.9L20 N24 N25 K26 I28 D191 Y195L20-L22 HydrophobicContact CB-CD2 4.42Å; L22-N24 WeakPolarHBondContact CB-OD1 3.46Å; L22-N24 PolarHBondContact O-N 3.02Å; L22-N25 PolarHBondContact O-N 2.93Å; L22-K26 HydrophobicContact CB-CB 4.45Å; L22-K26 WeakPolarHBondContact CB-O 3.48Å; L22-K26 HydrophobicContact CD1-CB 4.26Å; L22-K26 HydrophobicContact CD1-CD 4.15Å; L22-K26 HydrophobicContact CD1-CG 4.4Å; L22-K26 WeakPolarHBondContact CG-O 3.3Å; L22-K26 PolarHBondContact N-O 2.95Å; L22-K26 VanDerWaalsContact N-O 3.17Å; L22-I28 HydrophobicContact CD1-CD1 3.9Å; L22-I28 HydrophobicContact CD1-CG1 4.22Å; L22-D191 HydrophobicContact CD2-CB 4.35Å; L22-Y195 HydrophobicContact CD1-CD1 4.19Å; L22-Y195 HydrophobicContact CD1-CD2 3.89Å; L22-Y195 HydrophobicContact CD1-CE1 4.47Å; L22-Y195 HydrophobicContact CD1-CE2 4.2Å; L22-Y195 HydrophobicContact CD1-CG 3.89Å; L22-Y195 HydrophobicContact CD2-CD2 4.36Å; L22-Y195 HydrophobicContact CD2-CG 3.98Å
23R81.4Confident87.9Confident189 Ų18963.9 Ų63.971%0.71333%0.328SS*.THydrogen-bonded Turntrans-56.6-22.7-177.6-80.4169.2-156.4-168.86.4115.3N25 D192R23-N25 VanDerWaalsContact C-N 3.25Å; R23-N25 PolarHBondContact O-N 2.97Å; R23-D192 WeakPolarHBondContact CD-OD2 3.37Å; R23-D192 WeakPolarHBondContact CG-OD2 3.43Å; R23-D192 IonicContact CZ-OD2 3.58Å; R23-D192 PolarHBondContact N-OD1 3.44Å; R23-D192 IonicContact NE-OD2 3.49Å; R23-D192 PolarHBondContact NE-OD2 3.32Å; R23-D192 IonicContact NH2-OD2 3.79Å
24N81Confident87.8Confident112 Ų11263.6 Ų63.660%0.59932%0.323SS*.THydrogen-bonded Turntrans-87.917.1179.361.41.9000113.4L22 K26L22-N24 WeakPolarHBondContact CB-OD1 3.46Å; L22-N24 PolarHBondContact O-N 3.02Å; N24-K26 PolarHBondContact O-N 3.11Å; N24-K26 VanDerWaalsContact O-N 3.16Å; N24-K26 WeakPolarHBondContact OD1-CB 3.45Å; N24-K26 PolarHBondContact OD1-N 2.81Å; N24-K26 VanDerWaalsContact OD1-N 3.07Å
25N71.4Confident87.6Confident158 Ų15867.9 Ų67.985%0.84535%0.346SS*.SBendtrans58.119.4-172.8-58.9-30.3000113.5L22 R23 E27L22-N25 PolarHBondContact O-N 2.93Å; R23-N25 VanDerWaalsContact C-N 3.25Å; R23-N25 PolarHBondContact O-N 2.97Å; N25-E27 PolarHBondContact O-N 3.05Å
26K80.2Confident87.3Confident101 Ų10167.6 Ų67.644%0.43934%0.344SS..  trans-82.7114.1168.5-173.3-177.2172.7-166.30107.4L22 N24 Y195L22-K26 HydrophobicContact CB-CB 4.45Å; L22-K26 WeakPolarHBondContact CB-O 3.48Å; L22-K26 HydrophobicContact CD1-CB 4.26Å; L22-K26 HydrophobicContact CD1-CD 4.15Å; L22-K26 HydrophobicContact CD1-CG 4.4Å; L22-K26 WeakPolarHBondContact CG-O 3.3Å; L22-K26 PolarHBondContact N-O 2.95Å; L22-K26 VanDerWaalsContact N-O 3.17Å; N24-K26 PolarHBondContact O-N 3.11Å; N24-K26 VanDerWaalsContact O-N 3.16Å; N24-K26 WeakPolarHBondContact OD1-CB 3.45Å; N24-K26 PolarHBondContact OD1-N 2.81Å; N24-K26 VanDerWaalsContact OD1-N 3.07Å; K26-Y195 PolarHBondContact NZ-OH 3.41Å
27E77.8Confident86.9Confident139 Ų13967.7 Ų67.765%0.6534%0.342SS*.EExtended strand (participates in β ladder)trans-86.9132.3172.1-167.6179.2164.800109.4N25N25-E27 PolarHBondContact O-N 3.05Å
28I82.2Confident86.3Confident20 Ų2069 Ų6910%0.10337%0.369CS..EExtended strand (participates in β ladder)trans-105.6110164.1-55.7179.8000106.1L20 L22 Y195L20-I28 HydrophobicContact CB-CB 4.26Å; L20-I28 PolarHBondContact N-O 3.19Å; L20-I28 VanDerWaalsContact N-O 3.13Å; L20-I28 PolarHBondContact O-N 2.85Å; L22-I28 HydrophobicContact CD1-CD1 3.9Å; L22-I28 HydrophobicContact CD1-CG1 4.22Å; I28-Y195 HydrophobicContact CD1-CD2 3.25Å; I28-Y195 HydrophobicContact CD1-CE2 3.29Å; I28-Y195 HydrophobicContact CD1-CG 4.43Å
29G82.1Confident85.9Confident45 Ų4571.8 Ų71.846%0.46440%0.398SS..  trans-59.6177.3-176.300000113.4
30Q87.6Confident86Confident133 Ų13372.4 Ų72.462%0.62140%0.401SS*.PPolyproline II helixtrans-57.7132.9-176.6-66.8-179.9-5.300111.8H19H19-Q30 HydrophobicContact CB-CG 4.46Å
31P92.8Very high86.2Confident8 Ų878.6 Ų78.65%0.05243%0.428CS..PPolyproline II helixtrans-70.3144.2-179.828.4-35.4000111.7C15 C18 L57 H70 L72C15-P31 PolarHBondContact SG-O 2.8Å; C15-P31 VanDerWaalsContact SG-O 3.37Å; C18-P31 HydrophobicContact CB-CG 3.74Å; C18-P31 WeakPolarHBondContact O-CD 3.31Å; P31-L57 HydrophobicContact CB-CD1 3.74Å; P31-L57 HydrophobicContact CG-CD1 3.89Å; P31-H70 VanDerWaalsContact CA-O 3.3Å; P31-H70 WeakPolarHBondContact CA-O 3.23Å; P31-H70 VanDerWaalsContact CB-O 3.23Å; P31-H70 WeakPolarHBondContact CB-O 3.12Å; P31-L72 HydrophobicContact CB-CG 4.25Å; P31-L72 HydrophobicContact CG-CD1 3.82Å; P31-L72 HydrophobicContact CG-CG 3.85Å
32S92.2Very high86.6Confident50 Ų5075.4 Ų75.435%0.3541%0.41SS..EExtended strand (participates in β ladder)trans-68.4147.7168.543.20000111.3H34 S71 L72S32-H34 PolarHBondContact OG-NE2 3.43Å; S32-S71 CarbonylContact O-C 3.51Å; S32-S71 WeakPolarHBondContact O-CA 3.45Å; S32-S71 PolarHBondContact OG-OG 2.96Å; S32-L72 PolarHBondContact O-N 3.29Å
33W94.8Very high87.1Confident59 Ų5980.8 Ų80.822%0.22344%0.439CS..EExtended strand (participates in β ladder)trans-96.8129.6178.3-176.3-82.9000111.7P11 I14 N35 Y42 P55 L72 V74P11-W33 HydrophobicContact CB-CD2 3.78Å; P11-W33 HydrophobicContact CB-CE3 3.76Å; P11-W33 HydrophobicContact CB-CG 4.45Å; P11-W33 HydrophobicContact CB-CH2 3.86Å; P11-W33 HydrophobicContact CB-CZ2 3.88Å; P11-W33 HydrophobicContact CB-CZ3 3.8Å; P11-W33 HydrophobicContact CG-CH2 4Å; P11-W33 HydrophobicContact CG-CZ2 3.83Å; P11-W33 HydrophobicContact CG-CZ3 4.44Å; I14-W33 HydrophobicContact CB-CZ3 4.26Å; I14-W33 HydrophobicContact CD1-CH2 4.31Å; I14-W33 HydrophobicContact CD1-CZ3 4.23Å; I14-W33 HydrophobicContact CG2-CZ3 4.39Å; W33-N35 PolarHBondContact NE1-OD1 3.12Å; W33-N35 VanDerWaalsContact NE1-OD1 3.14Å; W33-Y42 AromaticContact CH2-CD1 3.57Å; W33-Y42 HydrophobicContact CH2-CD1 3.57Å; W33-Y42 HydrophobicContact CH2-CE1 4.16Å; W33-Y42 HydrophobicContact CH2-CG 4.09Å; W33-Y42 AromaticContact CZ2-CD1 3.79Å; W33-Y42 HydrophobicContact CZ2-CD1 3.79Å; W33-Y42 HydrophobicContact CZ2-CG 4.15Å; W33-P55 HydrophobicContact CH2-CB 3.73Å; W33-P55 HydrophobicContact CH2-CG 4.01Å; W33-P55 HydrophobicContact CZ3-CB 3.84Å; W33-P55 HydrophobicContact CZ3-CG 4.31Å; W33-L72 HydrophobicContact CE3-CB 3.89Å; W33-L72 HydrophobicContact CE3-CD1 4.01Å; W33-L72 HydrophobicContact CZ3-CB 4.34Å; W33-L72 HydrophobicContact CZ3-CD1 4.2Å; W33-V74 HydrophobicContact CH2-CG2 4.25Å; W33-V74 HydrophobicContact CZ2-CG2 3.46Å; W33-V74 VanDerWaalsContact CZ2-CG2 3.46Å
34H93.9Very high87.9Confident47 Ų4774 Ų7422%0.21842%0.419CS..EExtended strand (participates in β ladder)trans-127123.5179.1-61.3-95.4000110.6S32 S71 L72 Q73 V74S32-H34 PolarHBondContact OG-NE2 3.43Å; H34-S71 PolarHBondContact NE2-OG 2.79Å; H34-L72 PolarHBondContact N-O 3.36Å; H34-Q73 PolarHBondContact O-NE2 2.62Å; H34-V74 PolarHBondContact O-N 2.9Å
35N92.7Very high88.7Confident89 Ų8969.6 Ų69.648%0.47640%0.397SS..PPolyproline II helixtrans-72.3159.5173.8-69.5-46.5000111.1W33 Q73W33-N35 PolarHBondContact NE1-OD1 3.12Å; W33-N35 VanDerWaalsContact NE1-OD1 3.14Å; N35-Q73 PolarHBondContact O-NE2 2.91Å
36A89.3Confident90Very high8 Ų865 Ų657%0.06637%0.368CS..PPolyproline II helixtrans-67.7146.8173.600000109.9Q40 F53 V74A36-Q40 HydrophobicContact CB-CB 3.82Å; A36-Q40 PolarHBondContact N-O 2.93Å; A36-F53 HydrophobicContact CB-CD1 3.8Å; A36-F53 HydrophobicContact CB-CE1 4Å; A36-V74 HydrophobicContact CB-CB 4.27Å; A36-V74 HydrophobicContact CB-CG1 4.1Å; A36-V74 WeakPolarHBondContact CB-O 3.48Å
37P85.4Confident90.9Very high42 Ų4260.4 Ų60.427%0.27335%0.348SS..G310 helixtrans-57159.3170.1-2131000112G39 Y164P37-G39 VanDerWaalsContact C-N 3.29Å; P37-G39 PolarHBondContact O-N 3.05Å; P37-Y164 HydrophobicContact CG-CD2 3.76Å; P37-Y164 HydrophobicContact CG-CE2 3.91Å
38G83.4Confident91.9Very high75 Ų7554 Ų5477%0.77332%0.319SS*.G310 helixtrans71.718.8176.200000115.1Q40G38-Q40 VanDerWaalsContact C-N 3.29Å; G38-Q40 PolarHBondContact O-N 3.37Å
39G85.1Confident92.5Very high62 Ų6254.1 Ų54.164%0.63932%0.321SS*.G310 helixtrans78.68173.700000115P37P37-G39 VanDerWaalsContact C-N 3.29Å; P37-G39 PolarHBondContact O-N 3.05Å
40Q90.9Very high93.2Very high87 Ų8754.5 Ų54.541%0.40732%0.316SS..  trans-70.9134.3173.7-62.5-66.6-33.700109.7A36 G38 F53A36-Q40 HydrophobicContact CB-CB 3.82Å; A36-Q40 PolarHBondContact N-O 2.93Å; G38-Q40 VanDerWaalsContact C-N 3.29Å; G38-Q40 PolarHBondContact O-N 3.37Å; Q40-F53 HydrophobicContact CB-CD1 3.68Å; Q40-F53 HydrophobicContact CB-CD2 4.07Å; Q40-F53 HydrophobicContact CB-CE1 3.51Å; Q40-F53 HydrophobicContact CB-CE2 3.94Å; Q40-F53 HydrophobicContact CB-CG 3.95Å; Q40-F53 HydrophobicContact CB-CZ 3.66Å; Q40-F53 HydrophobicContact CG-CD1 4.38Å; Q40-F53 HydrophobicContact CG-CD2 4.37Å; Q40-F53 HydrophobicContact CG-CE1 3.76Å; Q40-F53 HydrophobicContact CG-CE2 3.76Å; Q40-F53 HydrophobicContact CG-CZ 3.42Å; Q40-F53 VanDerWaalsContact CG-CZ 3.42Å
41K92.5Very high93.5Very high133 Ų13349.5 Ų49.558%0.57830%0.299SS*.  trans-124.4151.7-174.2-64.2-178.3-176.7-178.90110.6
42Y97.1Very high93.6Very high16 Ų1651.4 Ų51.46%0.06331%0.313CS..  trans-68.6133.7165.6167.5-123.3000109.3C7 L9 P11 I14 W33 P44C7-Y42 VanDerWaalsContact C-OH 3.27Å; C7-Y42 PolarHBondContact O-OH 3.37Å; C7-Y42 PolarHBondContact SG-OH 2.74Å; C7-Y42 VanDerWaalsContact SG-OH 3.38Å; L9-Y42 WeakPolarHBondContact O-CE1 3.08Å; L9-Y42 PolarHBondContact O-OH 3.03Å; L9-Y42 VanDerWaalsContact O-OH 3.08Å; P11-Y42 HydrophobicContact CG-CD1 4.21Å; I14-Y42 HydrophobicContact CD1-CE1 3.66Å; W33-Y42 AromaticContact CH2-CD1 3.57Å; W33-Y42 HydrophobicContact CH2-CD1 3.57Å; W33-Y42 HydrophobicContact CH2-CE1 4.16Å; W33-Y42 HydrophobicContact CH2-CG 4.09Å; W33-Y42 AromaticContact CZ2-CD1 3.79Å; W33-Y42 HydrophobicContact CZ2-CD1 3.79Å; W33-Y42 HydrophobicContact CZ2-CG 4.15Å; Y42-P44 HydrophobicContact CD1-CG 4.43Å; Y42-P44 HydrophobicContact CE1-CG 3.81Å
43N96Very high93.8Very high123 Ų12350.3 Ų50.366%0.65830%0.302SS*.  trans-120.7112173.6-64.2-60.1000108.1S45N43-S45 PolarHBondContact O-N 3.34Å
44P97.7Very high94Very high47 Ų4747.6 Ų47.631%0.30529%0.292SS..  trans-51.9130.2176.2-27.634.8000111.9C7 Y42C7-P44 WeakPolarHBondContact O-CA 3.31Å; Y42-P44 HydrophobicContact CD1-CG 4.43Å; Y42-P44 HydrophobicContact CE1-CG 3.81Å
45S98.3Very high94.2Very high19 Ų1945.4 Ų45.413%0.13328%0.282CS..EExtended strand (participates in β ladder)trans-155.2138-176.4172.70000111.7C7 N43 N47 N239C7-S45 CarbonylContact C-O 3.37Å; C7-S45 PolarHBondContact N-O 3.17Å; C7-S45 PolarHBondContact O-N 3.24Å; N43-S45 PolarHBondContact O-N 3.34Å; S45-N47 PolarHBondContact O-N 2.88Å; S45-N47 PolarHBondContact OG-N 3.47Å; S45-N239 WeakPolarHBondContact CA-OD1 3.08Å; S45-N239 PolarHBondContact OG-OD1 3.46Å
46Y98.6Very high94.4Very high62 Ų6241.1 Ų41.124%0.24326%0.259CS..EExtended strand (participates in β ladder)trans-75.3-8.3170.2-60.6-81.7000112A6 A8 Y126 N239 P241 I244A6-Y46 WeakPolarHBondContact CB-O 3.32Å; A8-Y46 HydrophobicContact CB-CD1 3.75Å; A8-Y46 HydrophobicContact CB-CD2 3.98Å; A8-Y46 HydrophobicContact CB-CE1 3.55Å; A8-Y46 HydrophobicContact CB-CE2 3.78Å; A8-Y46 HydrophobicContact CB-CG 3.96Å; Y46-Y126 WeakPolarHBondContact O-CE2 3.44Å; Y46-Y126 PolarHBondContact O-OH 3.43Å; Y46-N239 PolarHBondContact N-OD1 2.91Å; Y46-P241 HydrophobicContact CE1-CB 4.32Å; Y46-P241 HydrophobicContact CE2-CB 4.18Å; Y46-P241 HydrophobicContact CE2-CG 3.84Å; Y46-I244 HydrophobicContact CD1-CD1 3.78Å; Y46-I244 HydrophobicContact CD1-CG1 3.87Å; Y46-I244 HydrophobicContact CD1-CG2 4.1Å; Y46-I244 HydrophobicContact CE1-CD1 3.75Å; Y46-I244 HydrophobicContact CE1-CG1 4.15Å
47N98.4Very high94.8Very high4 Ų440.9 Ų40.92%0.02126%0.256CS..EExtended strand (participates in β ladder)trans-144.263.9-170.5-1599.5000113.2R4 S45 V233 N235 Y238R4-N47 WeakPolarHBondContact CD-OD1 3.35Å; R4-N47 WeakPolarHBondContact CG-OD1 3.39Å; R4-N47 VanDerWaalsContact NH1-CG 3.33Å; R4-N47 PolarHBondContact NH1-ND2 2.95Å; R4-N47 PolarHBondContact NH1-OD1 3.35Å; S45-N47 PolarHBondContact O-N 2.88Å; S45-N47 PolarHBondContact OG-N 3.47Å; N47-V233 PolarHBondContact ND2-O 3.24Å; N47-V233 VanDerWaalsContact OD1-CG2 3.26Å; N47-V233 WeakPolarHBondContact OD1-CG2 3.45Å; N47-N235 PolarHBondContact ND2-O 2.98Å; N47-Y238 WeakPolarHBondContact CB-O 3.45Å; N47-Y238 PolarHBondContact ND2-O 3.25Å
48I98.1Very high95.3Very high5 Ų538.9 Ų38.93%0.02624%0.244CC..EExtended strand (participates in β ladder)trans-82.5125-174.4-61.4169.9000110.7R4 T5 C7 T54 W77R4-I48 WeakPolarHBondContact CA-O 3Å; R4-I48 WeakPolarHBondContact CD-O 3.19Å; T5-I48 PolarHBondContact N-O 3.07Å; T5-I48 WeakPolarHBondContact O-CB 3.42Å; T5-I48 PolarHBondContact O-N 2.99Å; C7-I48 HydrophobicContact CB-CD1 3.71Å; I48-T54 HydrophobicContact CD1-CG2 4.12Å; I48-T54 HydrophobicContact CG2-CG2 3.55Å; I48-W77 HydrophobicContact CG2-CE3 4.27Å; I48-W77 HydrophobicContact CG2-CZ3 4.46Å; I48-W77 WeakPolarHBondContact O-CZ3 3.46Å
49S96.6Very high95.8Very high22 Ų2235.9 Ų35.915%0.15421%0.211CC..  trans-107162.7178.9-600000112.5R4 G51 S52 S236R4-S49 WeakPolarHBondContact CD-OG 3.15Å; R4-S49 PolarHBondContact NE-OG 3.16Å; S49-G51 PolarHBondContact O-N 3.21Å; S49-S52 VanDerWaalsContact O-CB 3.28Å; S49-S52 WeakPolarHBondContact O-CB 3.42Å; S49-S52 PolarHBondContact O-N 3.06Å; S49-S52 PolarHBondContact O-OG 2.88Å; S49-S52 VanDerWaalsContact O-OG 3.09Å; S49-S236 WeakPolarHBondContact OG-CB 3.38Å
50P95.7Very high96.2Very high54 Ų5433.4 Ų33.435%0.35118%0.183SC..THydrogen-bonded Turntrans-51.2141.2169.1-29.436000112.4G3 W77 F95G3-P50 VanDerWaalsContact O-CD 3.27Å; G3-P50 WeakPolarHBondContact O-CD 3.35Å; P50-W77 HydrophobicContact CB-CD2 4.45Å; P50-W77 HydrophobicContact CG-CD2 4.27Å; P50-W77 HydrophobicContact CG-CE3 4.28Å; P50-W77 HydrophobicContact CG-CH2 4.3Å; P50-W77 HydrophobicContact CG-CZ2 4.26Å; P50-W77 HydrophobicContact CG-CZ3 4.31Å; P50-F95 HydrophobicContact CB-CB 3.96Å; P50-F95 HydrophobicContact CB-CG 4.28Å; P50-F95 HydrophobicContact CG-CB 3.99Å; P50-F95 HydrophobicContact CG-CD1 4.49Å; P50-F95 HydrophobicContact CG-CD2 4.22Å; P50-F95 HydrophobicContact CG-CG 4.01Å
51G93.4Very high96.2Very high27 Ų2734.4 Ų34.428%0.27819%0.187SC..THydrogen-bonded Turntrans94.1-18.4-173.100000114.3S49 W77S49-G51 PolarHBondContact O-N 3.21Å; G51-W77 WeakPolarHBondContact CA-O 3.44Å; G51-W77 PolarHBondContact N-O 3.21Å
52S95.6Very high96.1Very high48 Ų4830.1 Ų30.134%0.33617%0.169SC..  trans-68.6157.5172.2-63.30000112.3S49 W77S49-S52 VanDerWaalsContact O-CB 3.28Å; S49-S52 WeakPolarHBondContact O-CB 3.42Å; S49-S52 PolarHBondContact O-N 3.06Å; S49-S52 PolarHBondContact O-OG 2.88Å; S49-S52 VanDerWaalsContact O-OG 3.09Å; S52-W77 PolarHBondContact O-N 2.76Å
53F97.1Very high95.8Very high27 Ų2730.4 Ų30.412%0.11817%0.172CC..EExtended strand (participates in β ladder)trans-97.1121.2173.8-74.8-95.9000110A36 Q40 V74 M75 R76 M163A36-F53 HydrophobicContact CB-CD1 3.8Å; A36-F53 HydrophobicContact CB-CE1 4Å; Q40-F53 HydrophobicContact CB-CD1 3.68Å; Q40-F53 HydrophobicContact CB-CD2 4.07Å; Q40-F53 HydrophobicContact CB-CE1 3.51Å; Q40-F53 HydrophobicContact CB-CE2 3.94Å; Q40-F53 HydrophobicContact CB-CG 3.95Å; Q40-F53 HydrophobicContact CB-CZ 3.66Å; Q40-F53 HydrophobicContact CG-CD1 4.38Å; Q40-F53 HydrophobicContact CG-CD2 4.37Å; Q40-F53 HydrophobicContact CG-CE1 3.76Å; Q40-F53 HydrophobicContact CG-CE2 3.76Å; Q40-F53 HydrophobicContact CG-CZ 3.42Å; Q40-F53 VanDerWaalsContact CG-CZ 3.42Å; F53-V74 HydrophobicContact CB-CG1 3.73Å; F53-V74 HydrophobicContact CD1-CG1 4.32Å; F53-M75 WeakPolarHBondContact CA-O 3.41Å; F53-R76 HydrophobicContact CD1-CB 4.21Å; F53-R76 HydrophobicContact CE1-CB 3.81Å; F53-R76 HydrophobicContact CE2-CB 4.48Å; F53-R76 HydrophobicContact CZ-CB 3.94Å; F53-R76 HydrophobicContact CZ-CG 4.38Å; F53-M163 HydrophobicContact CE1-CE 4.45Å; F53-M163 HydrophobicContact CE1-SD 3.56Å; F53-M163 VanDerWaalsContact CE1-SD 3.56Å; F53-M163 HydrophobicContact CZ-CE 3.93Å; F53-M163 HydrophobicContact CZ-SD 3.54Å; F53-M163 VanDerWaalsContact CZ-SD 3.54Å
54T98Very high95.2Very high3 Ų332.4 Ų32.42%0.01818%0.183CC..EExtended strand (participates in β ladder)trans-135.4154.2-174.7620000110.9I48 V74 M75 Y166I48-T54 HydrophobicContact CD1-CG2 4.12Å; I48-T54 HydrophobicContact CG2-CG2 3.55Å; T54-V74 WeakPolarHBondContact O-CA 3.38Å; T54-M75 PolarHBondContact N-O 2.75Å; T54-M75 PolarHBondContact O-N 3.05Å; T54-Y166 WeakPolarHBondContact OG1-CE1 3.34Å; T54-Y166 VanDerWaalsContact OG1-CZ 3.26Å; T54-Y166 PolarHBondContact OG1-OH 2.86Å
55P97.9Very high94.6Very high0 Ų031.9 Ų31.90%018%0.179CC..EExtended strand (participates in β ladder)trans-69.6138.5175.728.8-34.3000111.5I14 W33 L72I14-P55 HydrophobicContact CD1-CG 3.96Å; I14-P55 HydrophobicContact CG2-CG 4.49Å; W33-P55 HydrophobicContact CH2-CB 3.73Å; W33-P55 HydrophobicContact CH2-CG 4.01Å; W33-P55 HydrophobicContact CZ3-CB 3.84Å; W33-P55 HydrophobicContact CZ3-CG 4.31Å; P55-L72 HydrophobicContact CB-CD2 4.26Å
56V98.4Very high93.8Very high0 Ų040.8 Ų40.80%022%0.215CC..EExtended strand (participates in β ladder)trans-130.2142.8165.7-570000108.7V58 L72 Q73 M75 C118 V119 V120 Y166V56-V58 HydrophobicContact CG2-CG1 4.13Å; V56-L72 WeakPolarHBondContact O-CA 3.17Å; V56-Q73 WeakPolarHBondContact CG2-O 3.41Å; V56-Q73 PolarHBondContact N-O 3.16Å; V56-Q73 PolarHBondContact O-N 2.9Å; V56-M75 HydrophobicContact CG2-CB 4.26Å; V56-M75 HydrophobicContact CG2-CE 3.77Å; V56-M75 HydrophobicContact CG2-CG 3.74Å; V56-M75 HydrophobicContact CG2-SD 3.52Å; V56-M75 VanDerWaalsContact CG2-SD 3.52Å; V56-C118 HydrophobicContact CB-CB 4.12Å; V56-C118 HydrophobicContact CG2-CB 4.03Å; V56-V119 CarbonylContact C-O 3.57Å; V56-V119 WeakPolarHBondContact CA-O 3.34Å; V56-V119 WeakPolarHBondContact CB-O 3.21Å; V56-V120 HydrophobicContact CG1-CB 4.46Å; V56-V120 HydrophobicContact CG1-CG2 4.09Å; V56-Y166 HydrophobicContact CG1-CD1 3.77Å; V56-Y166 HydrophobicContact CG1-CD2 4.2Å; V56-Y166 HydrophobicContact CG1-CE1 3.88Å; V56-Y166 HydrophobicContact CG1-CE2 4.35Å; V56-Y166 HydrophobicContact CG1-CG 3.92Å
57L97.3Very high92.9Very high2 Ų243.3 Ų43.31%0.0123%0.233CC..EExtended strand (participates in β ladder)trans-79.6134.9172.1-163.365.4000108.8P31 H70 S71 L72 C118 V119 V121 I194 L198P31-L57 HydrophobicContact CB-CD1 3.74Å; P31-L57 HydrophobicContact CG-CD1 3.89Å; L57-H70 HydrophobicContact CD1-CB 3.65Å; L57-H70 HydrophobicContact CD2-CB 4.24Å; L57-H70 HydrophobicContact CG-CB 3.81Å; L57-S71 WeakPolarHBondContact CA-O 3.48Å; L57-L72 HydrophobicContact CB-CD2 4.25Å; L57-L72 HydrophobicContact CD1-CD2 4.02Å; L57-L72 HydrophobicContact CD1-CG 4.06Å; L57-C118 CarbonylContact O-C 3.54Å; L57-C118 WeakPolarHBondContact O-CA 3.45Å; L57-C118 WeakPolarHBondContact O-CB 3.21Å; L57-V119 HydrophobicContact CB-CB 4.1Å; L57-V119 PolarHBondContact N-O 3.36Å; L57-V119 PolarHBondContact O-N 3.48Å; L57-V121 HydrophobicContact CB-CG2 4.34Å; L57-I194 HydrophobicContact CD2-CG2 4.08Å; L57-L198 HydrophobicContact CB-CD1 4.12Å; L57-L198 HydrophobicContact CD2-CD1 3.49Å; L57-L198 VanDerWaalsContact CD2-CD1 3.49Å; L57-L198 HydrophobicContact CG-CD1 3.65Å; L57-L198 WeakPolarHBondContact O-CD2 3.46Å
58V96.1Very high92.1Very high1 Ų153.2 Ų53.21%0.00628%0.276CS..EExtended strand (participates in β ladder)trans-136.6155.6177.6-680000110.2V56 T63 H70 S71 Q73 M75 C118 F155V56-V58 HydrophobicContact CG2-CG1 4.13Å; V58-T63 HydrophobicContact CG2-CG2 3.94Å; V58-H70 CarbonylContact O-C 3.55Å; V58-H70 WeakPolarHBondContact O-CA 3.26Å; V58-H70 WeakPolarHBondContact O-CB 3.25Å; V58-S71 WeakPolarHBondContact CG2-O 3.41Å; V58-S71 PolarHBondContact N-O 3.13Å; V58-S71 PolarHBondContact O-N 2.89Å; V58-Q73 HydrophobicContact CG2-CB 4.01Å; V58-M75 HydrophobicContact CG1-CE 3.71Å; V58-C118 HydrophobicContact CG1-CB 3.76Å; V58-F155 HydrophobicContact CG1-CD1 4.1Å; V58-F155 HydrophobicContact CG1-CE1 3.89Å; V58-F155 HydrophobicContact CG1-CZ 4.43Å
59S93.9Very high91.6Very high11 Ų1154 Ų548%0.07729%0.285CS..EExtended strand (participates in β ladder)trans-62.7138.5168.1173.40000110.8Q61 F62S59-Q61 PolarHBondContact O-N 3.25Å; S59-Q61 WeakPolarHBondContact OG-CG 3.46Å; S59-F62 PolarHBondContact O-N 3.06Å
60N92.4Very high91.4Very high10 Ų1053.4 Ų53.45%0.05328%0.28CS..G310 helixtrans-57.7-21.6-179.7-80-5.9000113.8F62 T63 T65 D67 K68 G69 H70 S71N60-F62 PolarHBondContact O-N 3.37Å; N60-T63 PolarHBondContact O-N 3.46Å; N60-T63 PolarHBondContact O-OG1 3.46Å; N60-T65 HydrophobicContact CB-CG2 3.45Å; N60-T65 VanDerWaalsContact CB-CG2 3.45Å; N60-T65 WeakPolarHBondContact ND2-CG2 3.42Å; N60-D67 WeakPolarHBondContact CB-O 3.36Å; N60-D67 PolarHBondContact ND2-O 3.2Å; N60-K68 PolarHBondContact ND2-O 2.67Å; N60-G69 WeakPolarHBondContact CB-O 3.46Å; N60-G69 VanDerWaalsContact CG-C 3.48Å; N60-G69 PolarHBondContact N-O 3.41Å; N60-H70 VanDerWaalsContact OD1-CA 3.31Å; N60-H70 WeakPolarHBondContact OD1-CA 3.45Å; N60-H70 PolarHBondContact OD1-O 3.15Å; N60-S71 WeakPolarHBondContact OD1-CB 3.45Å; N60-S71 PolarHBondContact OD1-N 2.9Å; N60-S71 VanDerWaalsContact OD1-N 3.12Å; N60-S71 PolarHBondContact OD1-OG 3.26Å
61Q91Very high91.3Very high108 Ų10850.8 Ų50.851%0.50526%0.263SS..G310 helixtrans-59.7-1817575.5176.245.200114S59S59-Q61 PolarHBondContact O-N 3.25Å; S59-Q61 WeakPolarHBondContact OG-CG 3.46Å
62F91.5Very high91.5Very high44 Ų4449.5 Ų49.519%0.19325%0.25CC..G310 helixtrans-101.613.7176.9-61.7-71.4000113S59 N60 E114 G115 K116 F155 P200S59-F62 PolarHBondContact O-N 3.06Å; N60-F62 PolarHBondContact O-N 3.37Å; F62-E114 WeakPolarHBondContact CZ-O 3.37Å; F62-G115 WeakPolarHBondContact CE2-O 3.26Å; F62-G115 VanDerWaalsContact CZ-C 3.44Å; F62-G115 VanDerWaalsContact CZ-O 3.25Å; F62-G115 WeakPolarHBondContact CZ-O 3.41Å; F62-K116 HydrophobicContact CD1-CG 4.38Å; F62-K116 HydrophobicContact CE1-CG 3.82Å; F62-K116 HydrophobicContact CZ-CG 4.11Å; F62-F155 HydrophobicContact CB-CE2 4.48Å; F62-F155 HydrophobicContact CB-CZ 3.88Å; F62-F155 AromaticContact CD1-CZ 3.95Å; F62-F155 HydrophobicContact CD1-CZ 3.95Å; F62-F155 HydrophobicContact CD2-CE1 4.23Å; F62-F155 AromaticContact CD2-CZ 3.78Å; F62-F155 HydrophobicContact CD2-CZ 3.78Å; F62-F155 HydrophobicContact CE1-CZ 4.41Å; F62-F155 HydrophobicContact CE2-CZ 4.25Å; F62-F155 HydrophobicContact CG-CE1 4.48Å; F62-F155 HydrophobicContact CG-CE2 4.45Å; F62-F155 AromaticContact CG-CZ 3.6Å; F62-F155 HydrophobicContact CG-CZ 3.6Å; F62-P200 HydrophobicContact CE2-CG 4.37Å
63T89Confident91.5Very high22 Ų2248 Ų4814%0.13524%0.237CC..SBendtrans-127.9170.9178.871.50000110.2V58 N60 T65V58-T63 HydrophobicContact CG2-CG2 3.94Å; N60-T63 PolarHBondContact O-N 3.46Å; N60-T63 PolarHBondContact O-OG1 3.46Å; T63-T65 PolarHBondContact O-N 3.04Å; T63-T65 WeakPolarHBondContact OG1-CG2 3.33Å; T63-T65 PolarHBondContact OG1-N 3.34Å
64D85.1Confident91.5Very high165 Ų16546.7 Ų46.788%0.88223%0.232SC*.SBendtrans-79.8-0.9178.4-61.3-36.7000113.3
65T84.8Confident91.5Very high36 Ų3646.7 Ų46.722%0.22123%0.231CC..  trans-73.6145.6176.9-169.80000111.6N60 T63 D67N60-T65 HydrophobicContact CB-CG2 3.45Å; N60-T65 VanDerWaalsContact CB-CG2 3.45Å; N60-T65 WeakPolarHBondContact ND2-CG2 3.42Å; T63-T65 PolarHBondContact O-N 3.04Å; T63-T65 WeakPolarHBondContact OG1-CG2 3.33Å; T63-T65 PolarHBondContact OG1-N 3.34Å; T65-D67 PolarHBondContact OG1-N 3.39Å
66K80.5Confident91.4Very high205 Ų20549.1 Ų49.189%0.89124%0.241SC*.  trans-89.2-10.8175-64.8-175.1-179.7179.50112.7
67D80.5Confident91.4Very high116 Ų11649.1 Ų49.162%0.6224%0.241SC*.SBendtrans-76.5144.1-175.9-61.1-35.9000110.8N60 T65N60-D67 WeakPolarHBondContact CB-O 3.36Å; N60-D67 PolarHBondContact ND2-O 3.2Å; T65-D67 PolarHBondContact OG1-N 3.39Å
68K80.6Confident91.3Very high211 Ų21149.2 Ų49.292%0.91724%0.242SC*.SBendtrans-70.7155.7166.5-65-171.8178.4-173.30109.7N60N60-K68 PolarHBondContact ND2-O 2.67Å
69G87.6Confident91.2Very high21 Ų2149.2 Ų49.222%0.21624%0.242CC..SBendtrans115.7-142.1178.700000111.8N60N60-G69 WeakPolarHBondContact CB-O 3.46Å; N60-G69 VanDerWaalsContact CG-C 3.48Å; N60-G69 PolarHBondContact N-O 3.41Å
70H92.5Very high91.2Very high10 Ų1049.1 Ų49.15%0.04624%0.24CC..EExtended strand (participates in β ladder)trans-133.3158.4-170.4-49.395.2000112.4P31 L57 V58 N60 Y195 L198P31-H70 VanDerWaalsContact CA-O 3.3Å; P31-H70 WeakPolarHBondContact CA-O 3.23Å; P31-H70 VanDerWaalsContact CB-O 3.23Å; P31-H70 WeakPolarHBondContact CB-O 3.12Å; L57-H70 HydrophobicContact CD1-CB 3.65Å; L57-H70 HydrophobicContact CD2-CB 4.24Å; L57-H70 HydrophobicContact CG-CB 3.81Å; V58-H70 CarbonylContact O-C 3.55Å; V58-H70 WeakPolarHBondContact O-CA 3.26Å; V58-H70 WeakPolarHBondContact O-CB 3.25Å; N60-H70 VanDerWaalsContact OD1-CA 3.31Å; N60-H70 WeakPolarHBondContact OD1-CA 3.45Å; N60-H70 PolarHBondContact OD1-O 3.15Å; H70-Y195 AromaticContact CE1-CD2 3.81Å; H70-L198 VanDerWaalsContact CD2-CD1 3.43Å; H70-L198 WeakPolarHBondContact CD2-CD1 3.33Å; H70-L198 WeakPolarHBondContact NE2-CB 3.39Å
71S94.7Very high91.2Very high0 Ų048.9 Ų48.90%024%0.24CC..EExtended strand (participates in β ladder)trans-133.7144.4179.5-77.20000109.8S32 H34 L57 V58 N60S32-S71 CarbonylContact O-C 3.51Å; S32-S71 WeakPolarHBondContact O-CA 3.45Å; S32-S71 PolarHBondContact OG-OG 2.96Å; H34-S71 PolarHBondContact NE2-OG 2.79Å; L57-S71 WeakPolarHBondContact CA-O 3.48Å; V58-S71 WeakPolarHBondContact CG2-O 3.41Å; V58-S71 PolarHBondContact N-O 3.13Å; V58-S71 PolarHBondContact O-N 2.89Å; N60-S71 WeakPolarHBondContact OD1-CB 3.45Å; N60-S71 PolarHBondContact OD1-N 2.9Å; N60-S71 VanDerWaalsContact OD1-N 3.12Å; N60-S71 PolarHBondContact OD1-OG 3.26Å
72L96.8Very high91.1Very high0 Ų046.5 Ų46.50%024%0.239CC..EExtended strand (participates in β ladder)trans-85.4113.7167.4-75.1166.7000108.6I14 C15 C18 P31 S32 W33 H34 P55 V56 L57 V121I14-L72 HydrophobicContact CB-CD1 4.41Å; I14-L72 HydrophobicContact CG2-CD1 3.75Å; I14-L72 HydrophobicContact CG2-CD2 4.36Å; C15-L72 HydrophobicContact CB-CD1 4.39Å; C18-L72 HydrophobicContact CB-CD1 4.32Å; P31-L72 HydrophobicContact CB-CG 4.25Å; P31-L72 HydrophobicContact CG-CD1 3.82Å; P31-L72 HydrophobicContact CG-CG 3.85Å; S32-L72 PolarHBondContact O-N 3.29Å; W33-L72 HydrophobicContact CE3-CB 3.89Å; W33-L72 HydrophobicContact CE3-CD1 4.01Å; W33-L72 HydrophobicContact CZ3-CB 4.34Å; W33-L72 HydrophobicContact CZ3-CD1 4.2Å; H34-L72 PolarHBondContact N-O 3.36Å; P55-L72 HydrophobicContact CB-CD2 4.26Å; V56-L72 WeakPolarHBondContact O-CA 3.17Å; L57-L72 HydrophobicContact CB-CD2 4.25Å; L57-L72 HydrophobicContact CD1-CD2 4.02Å; L57-L72 HydrophobicContact CD1-CG 4.06Å; L72-V121 HydrophobicContact CD2-CG2 3.99Å
73Q96Very high90.9Very high16 Ų1647.9 Ų47.98%0.07525%0.245CC..EExtended strand (participates in β ladder)trans-110.1125.6177.9179.763.460.100109.1H34 N35 V56 V58 M75H34-Q73 PolarHBondContact O-NE2 2.62Å; N35-Q73 PolarHBondContact O-NE2 2.91Å; V56-Q73 WeakPolarHBondContact CG2-O 3.41Å; V56-Q73 PolarHBondContact N-O 3.16Å; V56-Q73 PolarHBondContact O-N 2.9Å; V58-Q73 HydrophobicContact CG2-CB 4.01Å; Q73-M75 HydrophobicContact CB-CE 3.89Å; Q73-M75 HydrophobicContact CB-CG 4.46Å; Q73-M75 HydrophobicContact CG-CE 3.53Å; Q73-M75 HydrophobicContact CG-CG 3.85Å; Q73-M75 PolarHBondContact O-N 3.07Å
74V97.7Very high90.8Very high0 Ų047.9 Ų47.90%024%0.243CC..EExtended strand (participates in β ladder)trans-72126.1170.8178.90000108.6W33 H34 A36 F53 T54W33-V74 HydrophobicContact CH2-CG2 4.25Å; W33-V74 HydrophobicContact CZ2-CG2 3.46Å; W33-V74 VanDerWaalsContact CZ2-CG2 3.46Å; H34-V74 PolarHBondContact O-N 2.9Å; A36-V74 HydrophobicContact CB-CB 4.27Å; A36-V74 HydrophobicContact CB-CG1 4.1Å; A36-V74 WeakPolarHBondContact CB-O 3.48Å; F53-V74 HydrophobicContact CB-CG1 3.73Å; F53-V74 HydrophobicContact CD1-CG1 4.32Å; T54-V74 WeakPolarHBondContact O-CA 3.38Å
75M97.5Very high90.5Very high2 Ų245.2 Ų45.21%0.0123%0.226CC..EExtended strand (participates in β ladder)trans-138.2155.3-178.2-62.8-164.7-173.800111.2F53 T54 V56 V58 Q73 F155 Y164 Y166F53-M75 WeakPolarHBondContact CA-O 3.41Å; T54-M75 PolarHBondContact N-O 2.75Å; T54-M75 PolarHBondContact O-N 3.05Å; V56-M75 HydrophobicContact CG2-CB 4.26Å; V56-M75 HydrophobicContact CG2-CE 3.77Å; V56-M75 HydrophobicContact CG2-CG 3.74Å; V56-M75 HydrophobicContact CG2-SD 3.52Å; V56-M75 VanDerWaalsContact CG2-SD 3.52Å; V58-M75 HydrophobicContact CG1-CE 3.71Å; Q73-M75 HydrophobicContact CB-CE 3.89Å; Q73-M75 HydrophobicContact CB-CG 4.46Å; Q73-M75 HydrophobicContact CG-CE 3.53Å; Q73-M75 HydrophobicContact CG-CG 3.85Å; Q73-M75 PolarHBondContact O-N 3.07Å; M75-F155 HydrophobicContact CE-CB 4.18Å; M75-F155 HydrophobicContact CE-CD1 4.43Å; M75-F155 HydrophobicContact CE-CD2 3.81Å; M75-F155 HydrophobicContact CE-CE2 4.28Å; M75-F155 HydrophobicContact CE-CG 3.9Å; M75-F155 HydrophobicContact SD-CB 3.63Å; M75-F155 HydrophobicContact SD-CD2 4.2Å; M75-F155 HydrophobicContact SD-CG 4.02Å; M75-Y164 HydrophobicContact CE-CD1 4.09Å; M75-Y164 HydrophobicContact CE-CG 4.45Å; M75-Y166 HydrophobicContact CB-CD1 3.76Å; M75-Y166 HydrophobicContact CB-CE1 4.45Å
76R96.3Very high89.8Confident52 Ų5253.9 Ų53.920%0.19625%0.254CS..EExtended strand (participates in β ladder)trans-73.1129.8174.2-177.1-176.1178.9-84.30.5111.4F53 G78 M163 Y164 S165 Y166F53-R76 HydrophobicContact CD1-CB 4.21Å; F53-R76 HydrophobicContact CE1-CB 3.81Å; F53-R76 HydrophobicContact CE2-CB 4.48Å; F53-R76 HydrophobicContact CZ-CB 3.94Å; F53-R76 HydrophobicContact CZ-CG 4.38Å; R76-G78 PolarHBondContact NH1-O 3.39Å; R76-G78 PolarHBondContact O-N 3.2Å; R76-M163 HydrophobicContact CB-SD 3.99Å; R76-Y164 PolarHBondContact N-O 2.78Å; R76-S165 CarbonylContact O-C 3.49Å; R76-S165 WeakPolarHBondContact O-CA 3.34Å; R76-S165 WeakPolarHBondContact O-CB 3.33Å; R76-Y166 WeakPolarHBondContact O-CD1 3.47Å; R76-Y166 PolarHBondContact O-N 3.36Å
77W97Very high88.9Confident0 Ų051 Ų510%025%0.248CC..EExtended strand (participates in β ladder)trans-74.2114.7170.1-172.412.9000111.4T5 I48 P50 G51 S52 F95 Y166 I168T5-W77 HydrophobicContact CG2-CH2 3.98Å; T5-W77 HydrophobicContact CG2-CZ3 4.15Å; I48-W77 HydrophobicContact CG2-CE3 4.27Å; I48-W77 HydrophobicContact CG2-CZ3 4.46Å; I48-W77 WeakPolarHBondContact O-CZ3 3.46Å; P50-W77 HydrophobicContact CB-CD2 4.45Å; P50-W77 HydrophobicContact CG-CD2 4.27Å; P50-W77 HydrophobicContact CG-CE3 4.28Å; P50-W77 HydrophobicContact CG-CH2 4.3Å; P50-W77 HydrophobicContact CG-CZ2 4.26Å; P50-W77 HydrophobicContact CG-CZ3 4.31Å; G51-W77 WeakPolarHBondContact CA-O 3.44Å; G51-W77 PolarHBondContact N-O 3.21Å; S52-W77 PolarHBondContact O-N 2.76Å; W77-F95 PolarHBondContact NE1-O 2.75Å; W77-Y166 VanDerWaalsContact CA-CE1 3.49Å; W77-Y166 HydrophobicContact CB-CE1 3.74Å; W77-Y166 HydrophobicContact CB-CE2 4.26Å; W77-Y166 WeakPolarHBondContact CB-OH 3.47Å; W77-Y166 AromaticContact CD1-CE2 3.58Å; W77-Y166 AromaticContact CD1-CZ 3.78Å; W77-Y166 HydrophobicContact CG-CE1 4.33Å; W77-Y166 AromaticContact CG-CE2 3.95Å; W77-Y166 HydrophobicContact CG-CE2 3.95Å; W77-Y166 AromaticContact CG-CZ 3.67Å; W77-I168 HydrophobicContact CH2-CD1 4.25Å; W77-I168 HydrophobicContact CZ2-CD1 3.49Å; W77-I168 VanDerWaalsContact CZ2-CD1 3.49Å; W77-I168 HydrophobicContact CZ2-CG1 4.49Å
78G95.6Very high87.8Confident4 Ų447.9 Ų47.94%0.04124%0.236CC..SBendtrans120.896.9-173.800000109.7R76 I80 S165 Y166R76-G78 PolarHBondContact NH1-O 3.39Å; R76-G78 PolarHBondContact O-N 3.2Å; G78-I80 PolarHBondContact O-N 3.24Å; G78-S165 WeakPolarHBondContact O-CB 3.46Å; G78-Y166 CarbonylContact C-O 3.48Å; G78-Y166 WeakPolarHBondContact CA-O 3.46Å; G78-Y166 PolarHBondContact N-O 3.11Å
79L95.2Very high86.8Confident0 Ų040.3 Ų40.30%021%0.207CC..  trans-65.8126.5-170.5-175.1154.9000112P81 T94 Y108 L154 A156 Y166 T167L79-P81 HydrophobicContact CD2-CB 4.46Å; L79-P81 HydrophobicContact CD2-CG 3.69Å; L79-P81 WeakPolarHBondContact O-CD 3.48Å; L79-T94 PolarHBondContact N-O 2.83Å; L79-T94 PolarHBondContact N-OG1 3.08Å; L79-T94 VanDerWaalsContact O-CB 3.27Å; L79-T94 WeakPolarHBondContact O-CB 3.47Å; L79-T94 PolarHBondContact O-OG1 3.39Å; L79-Y108 HydrophobicContact CD1-CD1 4.43Å; L79-L154 HydrophobicContact CD1-CB 4.29Å; L79-A156 HydrophobicContact CD1-CB 4.37Å; L79-A156 HydrophobicContact CD2-CB 4.02Å; L79-A156 HydrophobicContact CG-CB 3.92Å; L79-Y166 PolarHBondContact N-O 3.14Å; L79-T167 HydrophobicContact CB-CG2 4.35Å; L79-T167 HydrophobicContact CD1-CG2 3.75Å
80I93.2Very high85.2Confident9 Ų944 Ų445%0.04623%0.23CC..  trans-111103.1176.3-57172.3000107.4G78 I84 T89 A156 N158 M163 S165G78-I80 PolarHBondContact O-N 3.24Å; I80-I84 HydrophobicContact CG2-CB 4.22Å; I80-I84 HydrophobicContact CG2-CG2 4.37Å; I80-T89 HydrophobicContact CD1-CG2 3.92Å; I80-A156 WeakPolarHBondContact O-CB 3.35Å; I80-N158 HydrophobicContact CG2-CB 4.27Å; I80-M163 HydrophobicContact CD1-CG 4.31Å; I80-S165 PolarHBondContact N-OG 3.38Å
81P91.3Very high83.5Confident6 Ų647.6 Ų47.64%0.03925%0.253CS..  trans-61.8156.1179.3-21.532.2000112.5L79 F83 I84 N158L79-P81 HydrophobicContact CD2-CB 4.46Å; L79-P81 HydrophobicContact CD2-CG 3.69Å; L79-P81 WeakPolarHBondContact O-CD 3.48Å; P81-F83 HydrophobicContact CB-CD1 3.67Å; P81-F83 HydrophobicContact CB-CD2 4.33Å; P81-F83 HydrophobicContact CB-CE1 3.28Å; P81-F83 HydrophobicContact CB-CE2 3.99Å; P81-F83 HydrophobicContact CB-CG 4.19Å; P81-F83 HydrophobicContact CB-CZ 3.45Å; P81-F83 VanDerWaalsContact CB-CZ 3.45Å; P81-F83 HydrophobicContact CG-CE1 3.96Å; P81-F83 HydrophobicContact CG-CE2 4.21Å; P81-F83 HydrophobicContact CG-CZ 3.66Å; P81-F83 PolarHBondContact O-N 2.93Å; P81-I84 HydrophobicContact CB-CG1 4.27Å; P81-I84 HydrophobicContact CG-CG1 4.24Å; P81-I84 PolarHBondContact O-N 3.35Å; P81-I84 VanDerWaalsContact O-N 3.15Å; P81-N158 PolarHBondContact O-ND2 2.82Å
82A89.7Confident82.1Confident58 Ų5851.8 Ų51.848%0.47927%0.271SS..THydrogen-bonded Turntrans-62.4-25.4179.600000113.9I84A82-I84 VanDerWaalsContact C-N 3.27Å; A82-I84 PolarHBondContact O-N 3.45Å
83F88Confident81.4Confident73 Ų7358.8 Ų58.832%0.3230%0.304SS..THydrogen-bonded Turntrans-82.22.617959.6-102000114.1P81 H85 R106P81-F83 HydrophobicContact CB-CD1 3.67Å; P81-F83 HydrophobicContact CB-CD2 4.33Å; P81-F83 HydrophobicContact CB-CE1 3.28Å; P81-F83 HydrophobicContact CB-CE2 3.99Å; P81-F83 HydrophobicContact CB-CG 4.19Å; P81-F83 HydrophobicContact CB-CZ 3.45Å; P81-F83 VanDerWaalsContact CB-CZ 3.45Å; P81-F83 HydrophobicContact CG-CE1 3.96Å; P81-F83 HydrophobicContact CG-CE2 4.21Å; P81-F83 HydrophobicContact CG-CZ 3.66Å; P81-F83 PolarHBondContact O-N 2.93Å; F83-H85 PolarHBondContact O-CD2 3.43Å; F83-H85 VanDerWaalsContact O-CD2 3.3Å; F83-H85 PolarHBondContact O-NE2 2.98Å; F83-R106 HydrophobicContact CE1-CG 4.07Å
84I86.2Confident81.2Confident21 Ų2158.5 Ų58.511%0.10830%0.303CS..  trans-93.2104.7176.1-59.4-55.7000109.5I80 P81 A82 F92 N158I80-I84 HydrophobicContact CG2-CB 4.22Å; I80-I84 HydrophobicContact CG2-CG2 4.37Å; P81-I84 HydrophobicContact CB-CG1 4.27Å; P81-I84 HydrophobicContact CG-CG1 4.24Å; P81-I84 PolarHBondContact O-N 3.35Å; P81-I84 VanDerWaalsContact O-N 3.15Å; A82-I84 VanDerWaalsContact C-N 3.27Å; A82-I84 PolarHBondContact O-N 3.45Å; I84-F92 HydrophobicContact CD1-CD2 4.48Å; I84-F92 HydrophobicContact CD1-CE1 4.08Å; I84-F92 HydrophobicContact CD1-CE2 3.56Å; I84-F92 HydrophobicContact CD1-CZ 3.32Å; I84-F92 HydrophobicContact CG1-CE2 4.09Å; I84-F92 HydrophobicContact CG1-CZ 4.19Å; I84-F92 HydrophobicContact CG2-CE2 4.18Å; I84-N158 PolarHBondContact O-ND2 2.95Å
85H79.9Confident81.1Confident110 Ų11060.9 Ų60.951%0.50931%0.313SS..  trans-91.7-47-177.8-56.3-69.5000112.3F83 E160 K161F83-H85 PolarHBondContact O-CD2 3.43Å; F83-H85 VanDerWaalsContact O-CD2 3.3Å; F83-H85 PolarHBondContact O-NE2 2.98Å; H85-E160 WeakPolarHBondContact CA-OE2 3.25Å; H85-E160 IonicContact CE1-OE2 3.7Å; H85-E160 IonicContact CG-OE2 3.83Å; H85-E160 IonicContact ND1-OE2 2.6Å; H85-E160 PolarHBondContact ND1-OE2 3.3Å; H85-K161 WeakPolarHBondContact O-CE 3.33Å; H85-K161 PolarHBondContact O-NZ 3.04Å
86R68.5Low81.1Confident217 Ų21761.3 Ų61.382%0.81932%0.315SS*.SBendtrans-69.8154.9-172.2-59.9-175.7-174.9-176.61.2113.4S88 K161R86-S88 PolarHBondContact O-N 3.41Å; R86-K161 PolarHBondContact O-NZ 3.08Å
87D61.4Low81.1Confident144 Ų14458.8 Ų58.877%0.7731%0.306SS*.SBendtrans-69.60.5-178.8-67.6-31.2000115.8T89 K161D87-T89 PolarHBondContact O-N 3.45Å; D87-K161 IonicContact OD1-NZ 2.86Å; D87-K161 PolarHBondContact OD1-NZ 2.65Å; D87-K161 VanDerWaalsContact OD1-NZ 3.1Å
88S57.3Low81.1Confident52 Ų5263.9 Ų63.936%0.36433%0.325SS..  trans-75.766.3172.2-172.80000110.9R86 S90 T91R86-S88 PolarHBondContact O-N 3.41Å; S88-S90 PolarHBondContact O-N 2.92Å; S88-T91 PolarHBondContact O-OG1 3.21Å; S88-T91 VanDerWaalsContact O-OG1 3.09Å; S88-T91 VanDerWaalsContact OG-CG2 3.23Å; S88-T91 WeakPolarHBondContact OG-CG2 3.27Å; S88-T91 PolarHBondContact OG-OG1 3.5Å
89T59.5Low81.2Confident51 Ų5164 Ų6431%0.31333%0.325SS..G310 helixtrans-70.4-17.3165.857.80000111.5I80 D87 T91 K161I80-T89 HydrophobicContact CD1-CG2 3.92Å; D87-T89 PolarHBondContact O-N 3.45Å; T89-T91 VanDerWaalsContact C-N 3.28Å; T89-T91 PolarHBondContact O-N 3.02Å; T89-K161 HydrophobicContact CG2-CD 4.3Å
90S55.4Low81.3Confident98 Ų9867.8 Ų67.869%0.68534%0.343SS*.G310 helixtrans-72.6-14.8-178.276.80000114.6S88S88-S90 PolarHBondContact O-N 2.92Å
91T56.8Low81.5Confident87 Ų8768.4 Ų68.453%0.53435%0.348SS..G310 helixtrans-89.1-9.2-177.446.10000114S88 T89S88-T91 PolarHBondContact O-OG1 3.21Å; S88-T91 VanDerWaalsContact O-OG1 3.09Å; S88-T91 VanDerWaalsContact OG-CG2 3.23Å; S88-T91 WeakPolarHBondContact OG-CG2 3.27Å; S88-T91 PolarHBondContact OG-OG1 3.5Å; T89-T91 VanDerWaalsContact C-N 3.28Å; T89-T91 PolarHBondContact O-N 3.02Å
92F65.6Low81.7Confident87 Ų8768.2 Ų68.238%0.38235%0.346SS..  trans-103.3101.9-177.9-69.7-80000111.5I84 T94I84-F92 HydrophobicContact CD1-CD2 4.48Å; I84-F92 HydrophobicContact CD1-CE1 4.08Å; I84-F92 HydrophobicContact CD1-CE2 3.56Å; I84-F92 HydrophobicContact CD1-CZ 3.32Å; I84-F92 HydrophobicContact CG1-CE2 4.09Å; I84-F92 HydrophobicContact CG1-CZ 4.19Å; I84-F92 HydrophobicContact CG2-CE2 4.18Å; F92-T94 HydrophobicContact CB-CG2 3.97Å; F92-T94 HydrophobicContact CD1-CG2 4.37Å; F92-T94 PolarHBondContact O-N 2.79Å; F92-T94 PolarHBondContact O-OG1 3.46Å
93H80.8Confident82.1Confident148 Ų14867.7 Ų67.769%0.68534%0.335SS*.  trans-79.856.3170.5-65.8-60.7000111.5F95H93-F95 VanDerWaalsContact C-N 3.34Å; H93-F95 HydrophobicContact CB-CD1 4.27Å; H93-F95 HydrophobicContact CB-CE1 3.77Å; H93-F95 PolarHBondContact O-N 2.95Å
94T92.6Very high82.4Confident10 Ų1070.4 Ų70.46%0.06135%0.353CS..THydrogen-bonded Turntrans-9830.4-173.948.70000112.6L79 F92 T167L79-T94 PolarHBondContact N-O 2.83Å; L79-T94 PolarHBondContact N-OG1 3.08Å; L79-T94 VanDerWaalsContact O-CB 3.27Å; L79-T94 WeakPolarHBondContact O-CB 3.47Å; L79-T94 PolarHBondContact O-OG1 3.39Å; F92-T94 HydrophobicContact CB-CG2 3.97Å; F92-T94 HydrophobicContact CD1-CG2 4.37Å; F92-T94 PolarHBondContact O-N 2.79Å; F92-T94 PolarHBondContact O-OG1 3.46Å; T94-T167 WeakPolarHBondContact O-CB 3.19Å; T94-T167 PolarHBondContact O-OG1 2.72Å; T94-T167 VanDerWaalsContact O-OG1 3.05Å
95F95Very high82.8Confident49 Ų4975.1 Ų75.122%0.21537%0.373CS..THydrogen-bonded Turntrans-78.7-23.2175.657-91.5000112.3P50 W77 H93 T167 I168P50-F95 HydrophobicContact CB-CB 3.96Å; P50-F95 HydrophobicContact CB-CG 4.28Å; P50-F95 HydrophobicContact CG-CB 3.99Å; P50-F95 HydrophobicContact CG-CD1 4.49Å; P50-F95 HydrophobicContact CG-CD2 4.22Å; P50-F95 HydrophobicContact CG-CG 4.01Å; W77-F95 PolarHBondContact NE1-O 2.75Å; H93-F95 VanDerWaalsContact C-N 3.34Å; H93-F95 HydrophobicContact CB-CD1 4.27Å; H93-F95 HydrophobicContact CB-CE1 3.77Å; H93-F95 PolarHBondContact O-N 2.95Å; F95-T167 PolarHBondContact O-OG1 3.12Å; F95-I168 PolarHBondContact O-N 3.05Å
96N97.6Very high83.5Confident11 Ų1177.9 Ų77.96%0.05938%0.379CS..EExtended strand (participates in β ladder)trans-127.3145.6169.2-71.7-70.4000111.5M1 C2 Y108 T167 I168 T170M1-N96 HydrophobicContact SD-CB 3.91Å; C2-N96 PolarHBondContact O-ND2 3.49Å; C2-N96 PolarHBondContact O-OD1 3.25Å; N96-Y108 PolarHBondContact O-OH 3.28Å; N96-Y108 VanDerWaalsContact O-OH 3.1Å; N96-T167 VanDerWaalsContact CA-OG1 3.29Å; N96-T167 WeakPolarHBondContact CA-OG1 3.38Å; N96-T167 PolarHBondContact N-OG1 3.22Å; N96-I168 CarbonylContact C-O 3.5Å; N96-I168 VanDerWaalsContact CA-O 3.22Å; N96-I168 WeakPolarHBondContact CA-O 3.5Å; N96-T170 HydrophobicContact CB-CG2 3.9Å; N96-T170 WeakPolarHBondContact OD1-CG2 3.36Å
97A97Very high84.5Confident0 Ų068.6 Ų68.60%035%0.347CS..EExtended strand (participates in β ladder)trans-117.2130.9168.800000109.1L102 Y108 T167 I168 I169 T170A97-L102 HydrophobicContact CB-CD2 3.72Å; A97-Y108 HydrophobicContact CB-CD1 4.03Å; A97-Y108 HydrophobicContact CB-CD2 3.78Å; A97-Y108 HydrophobicContact CB-CE1 3.86Å; A97-Y108 HydrophobicContact CB-CE2 3.58Å; A97-Y108 HydrophobicContact CB-CG 4.01Å; A97-T167 HydrophobicContact CB-CG2 3.78Å; A97-T167 PolarHBondContact N-OG1 3.03Å; A97-T167 VanDerWaalsContact N-OG1 3.15Å; A97-I168 PolarHBondContact N-O 3.23Å; A97-I169 CarbonylContact O-C 3.46Å; A97-I169 WeakPolarHBondContact O-CA 3.17Å; A97-T170 PolarHBondContact O-N 2.74Å; A97-T170 PolarHBondContact O-OG1 3.31Å
98R97.3Very high86.1Confident106 Ų10662.7 Ų62.740%0.431%0.314SS..EExtended strand (participates in β ladder)trans-77.2127.4173.2-69.7-17365.4101.8-0.8108.8E100 S101R98-E100 WeakPolarHBondContact CB-OE2 3.42Å; R98-E100 IonicContact CZ-OE1 2.83Å; R98-E100 IonicContact CZ-OE2 3.48Å; R98-E100 IonicContact NE-OE1 3.77Å; R98-E100 IonicContact NE-OE2 3.36Å; R98-E100 IonicContact NH2-OE1 3.98Å; R98-E100 PolarHBondContact NH2-OE1 3.31Å; R98-E100 IonicContact NH2-OE2 2.82Å; R98-E100 PolarHBondContact O-N 2.9Å; R98-E100 VanDerWaalsContact O-N 3.17Å; R98-S101 PolarHBondContact O-N 3.32Å; R98-S101 PolarHBondContact O-OG 3.35Å
99I97.8Very high87.9Confident7 Ų763.8 Ų63.84%0.03631%0.313CS..G310 helixtrans-51.1-41.4179.2-167.1170.7000110.9S101 L102 I169 T170 V186 Y209 L212 A216I99-S101 PolarHBondContact O-N 3.49Å; I99-L102 HydrophobicContact CG1-CD1 4.13Å; I99-L102 WeakPolarHBondContact O-CG 3.37Å; I99-L102 PolarHBondContact O-N 3.26Å; I99-I169 HydrophobicContact CB-CG2 3.88Å; I99-I169 HydrophobicContact CG1-CG2 4.27Å; I99-T170 PolarHBondContact N-O 3.41Å; I99-V186 HydrophobicContact CD1-CG2 4.32Å; I99-Y209 HydrophobicContact CG1-CE2 4.33Å; I99-Y209 VanDerWaalsContact O-CE2 3.29Å; I99-Y209 WeakPolarHBondContact O-CE2 3.49Å; I99-Y209 PolarHBondContact O-OH 2.8Å; I99-L212 HydrophobicContact CD1-CB 4.27Å; I99-L212 HydrophobicContact CD1-CD2 3.88Å; I99-L212 HydrophobicContact CD1-CG 3.82Å; I99-L212 HydrophobicContact CG1-CD2 4.21Å; I99-A216 HydrophobicContact CD1-CB 3.86Å
100E97.3Very high89.6Confident79 Ų7963.3 Ų63.337%0.36931%0.311SS..G310 helixtrans-62.7-16.4-178-51.695.7134.600114.1R98 R183R98-E100 WeakPolarHBondContact CB-OE2 3.42Å; R98-E100 IonicContact CZ-OE1 2.83Å; R98-E100 IonicContact CZ-OE2 3.48Å; R98-E100 IonicContact NE-OE1 3.77Å; R98-E100 IonicContact NE-OE2 3.36Å; R98-E100 IonicContact NH2-OE1 3.98Å; R98-E100 PolarHBondContact NH2-OE1 3.31Å; R98-E100 IonicContact NH2-OE2 2.82Å; R98-E100 PolarHBondContact O-N 2.9Å; R98-E100 VanDerWaalsContact O-N 3.17Å; E100-R183 IonicContact OE1-CZ 3.83Å; E100-R183 IonicContact OE1-NH1 2.72Å; E100-R183 PolarHBondContact OE1-NH1 2.79Å; E100-R183 IonicContact OE1-NH2 3.56Å; E100-R183 PolarHBondContact OE1-NH2 3.05Å; E100-R183 IonicContact OE2-CZ 2.72Å; E100-R183 IonicContact OE2-NH1 2.75Å; E100-R183 IonicContact OE2-NH2 2.62Å; E100-R183 PolarHBondContact OE2-NH2 3.33Å
101S95.8Very high91.5Very high23 Ų2358.9 Ų58.916%0.16128%0.28CS..G310 helixtrans-114.53-173.5680000114R98 I99 L103 D104 K105R98-S101 PolarHBondContact O-N 3.32Å; R98-S101 PolarHBondContact O-OG 3.35Å; I99-S101 PolarHBondContact O-N 3.49Å; S101-L103 VanDerWaalsContact C-N 3.27Å; S101-L103 PolarHBondContact O-N 3.2Å; S101-D104 PolarHBondContact O-N 2.99Å; S101-K105 PolarHBondContact O-N 3.11Å
102L96.9Very high93.3Very high1 Ų154.8 Ų54.81%0.00526%0.255CS..THydrogen-bonded Turntrans-61.1-35.3-173.8-66.7179.9000112.7A97 I99 Y108 K109 L112 L154 I169 Y209 L212A97-L102 HydrophobicContact CB-CD2 3.72Å; I99-L102 HydrophobicContact CG1-CD1 4.13Å; I99-L102 WeakPolarHBondContact O-CG 3.37Å; I99-L102 PolarHBondContact O-N 3.26Å; L102-Y108 HydrophobicContact CD2-CD2 4.27Å; L102-Y108 HydrophobicContact CD2-CG 4.22Å; L102-K109 VanDerWaalsContact O-CA 3.3Å; L102-K109 WeakPolarHBondContact O-CA 3.38Å; L102-K109 WeakPolarHBondContact O-CB 3.26Å; L102-K109 PolarHBondContact O-N 3.48Å; L102-K109 VanDerWaalsContact O-N 3.11Å; L102-L112 HydrophobicContact CB-CD2 4.36Å; L102-L154 HydrophobicContact CD2-CD1 3.89Å; L102-I169 HydrophobicContact CD1-CD1 4.06Å; L102-I169 HydrophobicContact CD1-CG2 4.11Å; L102-Y209 HydrophobicContact CB-CD2 4.15Å; L102-Y209 HydrophobicContact CB-CE2 4.01Å; L102-Y209 HydrophobicContact CD1-CD2 4.16Å; L102-Y209 HydrophobicContact CD1-CE2 4.24Å; L102-Y209 HydrophobicContact CG-CE2 4.49Å; L102-L212 HydrophobicContact CD1-CD2 4.26Å
103L96.5Very high94.7Very high47 Ų4755 Ų5525%0.24626%0.257CS..THydrogen-bonded Turntrans-85.7-13.7179.9-61.4-176000114.2S101 K109 L112 Y205 Y209S101-L103 VanDerWaalsContact C-N 3.27Å; S101-L103 PolarHBondContact O-N 3.2Å; L103-K109 VanDerWaalsContact O-CD 3.25Å; L103-K109 WeakPolarHBondContact O-CD 3.2Å; L103-K109 WeakPolarHBondContact O-CE 3.42Å; L103-K109 PolarHBondContact O-NZ 2.92Å; L103-L112 HydrophobicContact CD2-CD2 3.93Å; L103-Y205 HydrophobicContact CD2-CD2 4.04Å; L103-Y205 HydrophobicContact CD2-CE2 4.03Å; L103-Y209 HydrophobicContact CD1-CD1 3.6Å; L103-Y209 HydrophobicContact CD1-CD2 4.4Å; L103-Y209 HydrophobicContact CD1-CE1 3.77Å; L103-Y209 HydrophobicContact CD1-CG 3.94Å; L103-Y209 HydrophobicContact CD2-CD2 4.45Å; L103-Y209 HydrophobicContact CD2-CG 4.32Å; L103-Y209 HydrophobicContact CG-CD1 4.19Å; L103-Y209 HydrophobicContact CG-CD2 4.09Å; L103-Y209 HydrophobicContact CG-CE1 4.33Å; L103-Y209 HydrophobicContact CG-CE2 4.22Å; L103-Y209 HydrophobicContact CG-CG 4.07Å
104D95.8Very high95.4Very high131 Ų13153 Ų5370%0.70125%0.248SC*.THydrogen-bonded Turntrans-97.9-40.9-177-59.4-38.5000112.2S101 R106S101-D104 PolarHBondContact O-N 2.99Å; D104-R106 PolarHBondContact O-N 3.45Å
105K94.4Very high95.5Very high120 Ų12052.8 Ų52.852%0.52225%0.248SC..SBendtrans-81.3114.7-177.7-64.9-64.3-176.2-175.90110.1S101 S107 Y108 K109S101-K105 PolarHBondContact O-N 3.11Å; K105-S107 PolarHBondContact O-N 3.29Å; K105-Y108 HydrophobicContact CB-CD2 3.66Å; K105-Y108 HydrophobicContact CB-CE2 4.18Å; K105-Y108 HydrophobicContact CB-CG 4.37Å; K105-Y108 HydrophobicContact CG-CD2 4.2Å; K105-Y108 HydrophobicContact CG-CE2 4.37Å; K105-Y108 PolarHBondContact O-N 2.76Å; K105-K109 PolarHBondContact O-N 3.16Å
106R93.6Very high95.5Very high167 Ų16751.7 Ų51.763%0.6324%0.243SC*.Hα-helixtrans-45.5-43.2178.9-174.7-179.7-179.3-177.30.2113.5F83 D104 Y108 C110F83-R106 HydrophobicContact CE1-CG 4.07Å; D104-R106 PolarHBondContact O-N 3.45Å; R106-Y108 VanDerWaalsContact C-N 3.29Å; R106-Y108 PolarHBondContact O-N 2.91Å; R106-C110 WeakPolarHBondContact O-CB 3.45Å; R106-C110 PolarHBondContact O-N 3.31Å; R106-C110 VanDerWaalsContact O-N 3.14Å; R106-C110 PolarHBondContact O-SG 2.96Å
107S90.1Very high95.5Very high22 Ų2251.2 Ų51.215%0.15424%0.241CC..Hα-helixtrans-58.2-37.6179.951.20000113.6K105K105-S107 PolarHBondContact O-N 3.29Å
108Y95.5Very high95.6Very high21 Ų2151.2 Ų51.28%0.08224%0.241CC..Hα-helixtrans-92.7-40.2-177.2-53.1-36.5000111.2L79 N96 A97 L102 K105 R106 C110 S111 L112 T167L79-Y108 HydrophobicContact CD1-CD1 4.43Å; N96-Y108 PolarHBondContact O-OH 3.28Å; N96-Y108 VanDerWaalsContact O-OH 3.1Å; A97-Y108 HydrophobicContact CB-CD1 4.03Å; A97-Y108 HydrophobicContact CB-CD2 3.78Å; A97-Y108 HydrophobicContact CB-CE1 3.86Å; A97-Y108 HydrophobicContact CB-CE2 3.58Å; A97-Y108 HydrophobicContact CB-CG 4.01Å; L102-Y108 HydrophobicContact CD2-CD2 4.27Å; L102-Y108 HydrophobicContact CD2-CG 4.22Å; K105-Y108 HydrophobicContact CB-CD2 3.66Å; K105-Y108 HydrophobicContact CB-CE2 4.18Å; K105-Y108 HydrophobicContact CB-CG 4.37Å; K105-Y108 HydrophobicContact CG-CD2 4.2Å; K105-Y108 HydrophobicContact CG-CE2 4.37Å; K105-Y108 PolarHBondContact O-N 2.76Å; R106-Y108 VanDerWaalsContact C-N 3.29Å; R106-Y108 PolarHBondContact O-N 2.91Å; Y108-C110 VanDerWaalsContact C-N 3.34Å; Y108-C110 PolarHBondContact O-N 2.89Å; Y108-S111 PolarHBondContact O-N 2.86Å; Y108-L112 WeakPolarHBondContact O-CB 3.47Å; Y108-L112 PolarHBondContact O-N 2.92Å; Y108-T167 HydrophobicContact CD1-CG2 4.2Å; Y108-T167 HydrophobicContact CE1-CG2 4.07Å
109K95.4Very high95.6Very high75 Ų7546.2 Ų46.233%0.32622%0.222SC..Hα-helixtrans-57.4-45.7178.7-169.4-171.5-166.3151.80112L102 L103 K105 L112 Q113L102-K109 VanDerWaalsContact O-CA 3.3Å; L102-K109 WeakPolarHBondContact O-CA 3.38Å; L102-K109 WeakPolarHBondContact O-CB 3.26Å; L102-K109 PolarHBondContact O-N 3.48Å; L102-K109 VanDerWaalsContact O-N 3.11Å; L103-K109 VanDerWaalsContact O-CD 3.25Å; L103-K109 WeakPolarHBondContact O-CD 3.2Å; L103-K109 WeakPolarHBondContact O-CE 3.42Å; L103-K109 PolarHBondContact O-NZ 2.92Å; K105-K109 PolarHBondContact O-N 3.16Å; K109-L112 PolarHBondContact O-N 2.85Å; K109-Q113 HydrophobicContact CG-CG 4.31Å; K109-Q113 WeakPolarHBondContact O-CB 3.35Å; K109-Q113 VanDerWaalsContact O-CG 3.25Å; K109-Q113 WeakPolarHBondContact O-CG 3.48Å; K109-Q113 PolarHBondContact O-N 3.4Å
110C94.2Very high95.7Very high41 Ų4145.9 Ų45.928%0.27722%0.22SC..Hα-helixtrans-61.3-47.9178.7-67.70000111.6R106 Y108 L112 Q113 E114R106-C110 WeakPolarHBondContact O-CB 3.45Å; R106-C110 PolarHBondContact O-N 3.31Å; R106-C110 VanDerWaalsContact O-N 3.14Å; R106-C110 PolarHBondContact O-SG 2.96Å; Y108-C110 VanDerWaalsContact C-N 3.34Å; Y108-C110 PolarHBondContact O-N 2.89Å; C110-L112 VanDerWaalsContact C-N 3.32Å; C110-L112 PolarHBondContact O-N 2.77Å; C110-Q113 PolarHBondContact O-N 2.99Å; C110-E114 WeakPolarHBondContact O-CB 3.25Å; C110-E114 VanDerWaalsContact O-CG 3.31Å; C110-E114 WeakPolarHBondContact O-CG 3.43Å; C110-E114 PolarHBondContact O-N 2.82Å
111S95.6Very high95.7Very high5 Ų542.1 Ų42.14%0.03520%0.202CC..Hα-helixtrans-57.1-45175.6-70.80000112.2Y108 E114 G115 K116 F155Y108-S111 PolarHBondContact O-N 2.86Å; S111-E114 PolarHBondContact O-N 2.93Å; S111-G115 PolarHBondContact O-N 2.97Å; S111-K116 WeakPolarHBondContact O-CA 3.27Å; S111-K116 WeakPolarHBondContact O-CB 3.5Å; S111-K116 PolarHBondContact O-N 3.1Å; S111-F155 VanDerWaalsContact CB-O 3.25Å; S111-F155 WeakPolarHBondContact CB-O 3.42Å; S111-F155 PolarHBondContact OG-O 3.38Å
112L95.4Very high95.8Very high1 Ų141.1 Ų41.11%0.00520%0.195CC..Hα-helixtrans-66.6-40.8180-174.158.5000112.1L102 L103 Y108 K109 C110 E114 G115 R117 L154 W197 Y205 A208 Y209L102-L112 HydrophobicContact CB-CD2 4.36Å; L103-L112 HydrophobicContact CD2-CD2 3.93Å; Y108-L112 WeakPolarHBondContact O-CB 3.47Å; Y108-L112 PolarHBondContact O-N 2.92Å; K109-L112 PolarHBondContact O-N 2.85Å; C110-L112 VanDerWaalsContact C-N 3.32Å; C110-L112 PolarHBondContact O-N 2.77Å; L112-E114 VanDerWaalsContact C-N 3.32Å; L112-E114 PolarHBondContact O-N 3.44Å; L112-G115 PolarHBondContact O-N 3.01Å; L112-G115 VanDerWaalsContact O-N 3.16Å; L112-R117 HydrophobicContact CD1-CG 4.12Å; L112-L154 HydrophobicContact CB-CD1 4.35Å; L112-L154 HydrophobicContact CB-CD2 4.27Å; L112-L154 HydrophobicContact CD1-CD2 4.08Å; L112-W197 HydrophobicContact CD1-CH2 4.11Å; L112-Y205 WeakPolarHBondContact O-CB 3.49Å; L112-A208 HydrophobicContact CD1-CB 4.42Å; L112-Y209 HydrophobicContact CD2-CD2 4.43Å
113Q95Very high95.9Very high92 Ų9242.9 Ų42.943%0.4320%0.204SC..Hα-helixtrans-64.2-35.2175.7-75.6179.2-50.900113K109 C110 G115 Y205K109-Q113 HydrophobicContact CG-CG 4.31Å; K109-Q113 WeakPolarHBondContact O-CB 3.35Å; K109-Q113 VanDerWaalsContact O-CG 3.25Å; K109-Q113 WeakPolarHBondContact O-CG 3.48Å; K109-Q113 PolarHBondContact O-N 3.4Å; C110-Q113 PolarHBondContact O-N 2.99Å; Q113-G115 PolarHBondContact O-N 2.93Å; Q113-Y205 HydrophobicContact CG-CD1 3.93Å; Q113-Y205 HydrophobicContact CG-CD2 3.94Å; Q113-Y205 HydrophobicContact CG-CE1 4.17Å; Q113-Y205 HydrophobicContact CG-CE2 4.19Å; Q113-Y205 HydrophobicContact CG-CG 3.82Å
114E93.6Very high96Very high104 Ų10440.7 Ų40.749%0.48619%0.192SC..THydrogen-bonded Turntrans-80.91.3176.7-68.3170.1-164.200112.9F62 C110 S111 L112 K116F62-E114 WeakPolarHBondContact CZ-O 3.37Å; C110-E114 WeakPolarHBondContact O-CB 3.25Å; C110-E114 VanDerWaalsContact O-CG 3.31Å; C110-E114 WeakPolarHBondContact O-CG 3.43Å; C110-E114 PolarHBondContact O-N 2.82Å; S111-E114 PolarHBondContact O-N 2.93Å; L112-E114 VanDerWaalsContact C-N 3.32Å; L112-E114 PolarHBondContact O-N 3.44Å; E114-K116 HydrophobicContact CB-CD 4.21Å; E114-K116 HydrophobicContact CB-CG 4.05Å; E114-K116 PolarHBondContact O-N 2.84Å; E114-K116 WeakPolarHBondContact OE2-CD 3.44Å; E114-K116 WeakPolarHBondContact OE2-CE 3.44Å; E114-K116 IonicContact OE2-NZ 2.72Å; E114-K116 PolarHBondContact OE2-NZ 3.38Å
115G95Very high96.1Very high7 Ų734.6 Ų34.67%0.07216%0.159CC..THydrogen-bonded Turntrans7213.5-177.300000114F62 S111 L112 Q113 R117F62-G115 WeakPolarHBondContact CE2-O 3.26Å; F62-G115 VanDerWaalsContact CZ-C 3.44Å; F62-G115 VanDerWaalsContact CZ-O 3.25Å; F62-G115 WeakPolarHBondContact CZ-O 3.41Å; S111-G115 PolarHBondContact O-N 2.97Å; L112-G115 PolarHBondContact O-N 3.01Å; L112-G115 VanDerWaalsContact O-N 3.16Å; Q113-G115 PolarHBondContact O-N 2.93Å; G115-R117 PolarHBondContact O-N 2.62Å
116K96Very high96.3Very high25 Ų2528.9 Ų28.911%0.10913%0.134CC..  trans-76.161.7-178.5-65.2179.2174.4163.70111.9F62 S111 E114 L154 F155F62-K116 HydrophobicContact CD1-CG 4.38Å; F62-K116 HydrophobicContact CE1-CG 3.82Å; F62-K116 HydrophobicContact CZ-CG 4.11Å; S111-K116 WeakPolarHBondContact O-CA 3.27Å; S111-K116 WeakPolarHBondContact O-CB 3.5Å; S111-K116 PolarHBondContact O-N 3.1Å; E114-K116 HydrophobicContact CB-CD 4.21Å; E114-K116 HydrophobicContact CB-CG 4.05Å; E114-K116 PolarHBondContact O-N 2.84Å; E114-K116 WeakPolarHBondContact OE2-CD 3.44Å; E114-K116 WeakPolarHBondContact OE2-CE 3.44Å; E114-K116 IonicContact OE2-NZ 2.72Å; E114-K116 PolarHBondContact OE2-NZ 3.38Å; K116-L154 WeakPolarHBondContact O-CA 3.36Å; K116-F155 HydrophobicContact CB-CD1 3.81Å; K116-F155 HydrophobicContact CB-CD2 4.1Å; K116-F155 HydrophobicContact CB-CE1 3.59Å; K116-F155 HydrophobicContact CB-CE2 3.87Å; K116-F155 HydrophobicContact CB-CG 4.07Å; K116-F155 HydrophobicContact CB-CZ 3.6Å; K116-F155 VanDerWaalsContact CB-O 3.27Å; K116-F155 WeakPolarHBondContact CB-O 3.07Å; K116-F155 HydrophobicContact CD-CD2 4.38Å; K116-F155 HydrophobicContact CD-CE2 4.02Å; K116-F155 HydrophobicContact CD-CZ 4.43Å; K116-F155 HydrophobicContact CG-CD2 4.36Å; K116-F155 HydrophobicContact CG-CE1 4.17Å; K116-F155 HydrophobicContact CG-CE2 3.77Å; K116-F155 HydrophobicContact CG-CZ 3.66Å; K116-F155 VanDerWaalsContact O-CD1 3.26Å; K116-F155 WeakPolarHBondContact O-CD1 3.31Å; K116-F155 PolarHBondContact O-N 2.78Å
117R97.5Very high96.5Very high2 Ų221.6 Ų21.61%0.00811%0.107CC..EExtended strand (participates in β ladder)trans-95.7139.6176.6-52-170.6-52.7-111.210.1108.7L112 G115 L154 F155 E196 W197 D199 S203L112-R117 HydrophobicContact CD1-CG 4.12Å; G115-R117 PolarHBondContact O-N 2.62Å; R117-L154 HydrophobicContact CG-CD2 4.06Å; R117-F155 WeakPolarHBondContact O-CE1 3.3Å; R117-E196 PolarHBondContact NH2-O 3.21Å; R117-W197 HydrophobicContact CB-CD2 4.42Å; R117-W197 HydrophobicContact CB-CZ2 3.91Å; R117-W197 WeakPolarHBondContact CB-O 3.48Å; R117-W197 HydrophobicContact CG-CH2 4.16Å; R117-W197 HydrophobicContact CG-CZ2 3.97Å; R117-W197 PolarHBondContact NE-O 3.5Å; R117-W197 PolarHBondContact NH2-O 2.78Å; R117-D199 PolarHBondContact NH2-O 2.86Å; R117-S203 PolarHBondContact NH2-OG 2.87Å
118C98.1Very high96.8Very high0 Ų022.4 Ų22.40%011%0.107CC..EExtended strand (participates in β ladder)trans-137.1164177.864.90000110.7V56 L57 V58 G153 F155 W197V56-C118 HydrophobicContact CB-CB 4.12Å; V56-C118 HydrophobicContact CG2-CB 4.03Å; L57-C118 CarbonylContact O-C 3.54Å; L57-C118 WeakPolarHBondContact O-CA 3.45Å; L57-C118 WeakPolarHBondContact O-CB 3.21Å; V58-C118 HydrophobicContact CG1-CB 3.76Å; C118-G153 PolarHBondContact N-O 3.25Å; C118-G153 CarbonylContact O-C 3.56Å; C118-G153 WeakPolarHBondContact O-CA 3.44Å; C118-G153 PolarHBondContact O-N 2.89Å; C118-G153 VanDerWaalsContact O-O 3.07Å; C118-F155 HydrophobicContact CB-CD1 3.9Å; C118-W197 PolarHBondContact O-NE1 3.23Å
119V98.6Very high96.8Very high0 Ų025 Ų250%012%0.119CC..EExtended strand (participates in β ladder)trans-113.2120.7168.71770000108.9V56 L57 V121 M150 M151 L188 I194 L198V56-V119 CarbonylContact C-O 3.57Å; V56-V119 WeakPolarHBondContact CA-O 3.34Å; V56-V119 WeakPolarHBondContact CB-O 3.21Å; L57-V119 HydrophobicContact CB-CB 4.1Å; L57-V119 PolarHBondContact N-O 3.36Å; L57-V119 PolarHBondContact O-N 3.48Å; V119-V121 PolarHBondContact O-N 2.92Å; V119-M150 HydrophobicContact CG1-CB 3.65Å; V119-M150 HydrophobicContact CG1-CG 4.25Å; V119-M150 HydrophobicContact CG1-SD 3.97Å; V119-M151 CarbonylContact C-O 3.59Å; V119-M151 WeakPolarHBondContact CA-O 3.46Å; V119-L188 HydrophobicContact CB-CD1 4.32Å; V119-L188 HydrophobicContact CG1-CD1 4.1Å; V119-L188 HydrophobicContact CG2-CD1 3.34Å; V119-I194 HydrophobicContact CG2-CG2 4.16Å; V119-L198 HydrophobicContact CG2-CD1 3.93Å; V119-L198 HydrophobicContact CG2-CD2 3.89Å; V119-L198 HydrophobicContact CG2-CG 3.78Å
120V98.7Very high96.6Very high0 Ų026.5 Ų26.50%013%0.134CC..EExtended strand (participates in β ladder)trans-81.3118.6177.7-174.80000108.2V56 V122 M151 Y166 I168V56-V120 HydrophobicContact CG1-CB 4.46Å; V56-V120 HydrophobicContact CG1-CG2 4.09Å; V120-V122 HydrophobicContact CG1-CG1 4.24Å; V120-M151 HydrophobicContact CB-CB 4.3Å; V120-M151 HydrophobicContact CB-CE 4.11Å; V120-M151 HydrophobicContact CG1-CE 3.81Å; V120-M151 PolarHBondContact N-O 3.13Å; V120-M151 PolarHBondContact O-N 2.69Å; V120-Y166 HydrophobicContact CB-CE2 4.27Å; V120-Y166 HydrophobicContact CG1-CE2 3.73Å; V120-Y166 HydrophobicContact CG2-CD2 3.53Å; V120-Y166 HydrophobicContact CG2-CE2 3.48Å; V120-Y166 VanDerWaalsContact CG2-CE2 3.48Å; V120-I168 HydrophobicContact CG1-CD1 4.46Å; V120-I168 HydrophobicContact CG1-CG1 4.37Å; V120-I168 HydrophobicContact CG2-CG1 4.09Å
121V98.3Very high96.1Very high0 Ų026.2 Ų26.20%014%0.138CC..EExtended strand (participates in β ladder)trans-102118.5-172.1-176.80000109.8I14 L57 L72 V119 L148 M150I14-V121 HydrophobicContact CG2-CG1 3.94Å; L57-V121 HydrophobicContact CB-CG2 4.34Å; L72-V121 HydrophobicContact CD2-CG2 3.99Å; V119-V121 PolarHBondContact O-N 2.92Å; V121-L148 HydrophobicContact CG1-CB 4.08Å; V121-L148 HydrophobicContact CG1-CD1 3.43Å; V121-L148 VanDerWaalsContact CG1-CD1 3.43Å; V121-L148 HydrophobicContact CG1-CG 4.35Å; V121-M150 HydrophobicContact CB-SD 4.3Å; V121-M150 HydrophobicContact CG1-CE 4.34Å; V121-M150 HydrophobicContact CG1-SD 4.06Å; V121-M150 HydrophobicContact CG2-SD 3.84Å
122V98.4Very high95.3Very high2 Ų232.5 Ų32.51%0.01217%0.17CC..EExtended strand (participates in β ladder)trans-142.1160.1-179.1-58.60000111.2T5 V120 G124 L149 M151T5-V122 HydrophobicContact CG2-CG1 4.06Å; V120-V122 HydrophobicContact CG1-CG1 4.24Å; V122-G124 VanDerWaalsContact C-N 3.27Å; V122-L149 HydrophobicContact CG2-CB 3.88Å; V122-L149 HydrophobicContact CG2-CD2 4.1Å; V122-L149 HydrophobicContact CG2-CG 4.41Å; V122-L149 PolarHBondContact N-O 2.87Å; V122-L149 VanDerWaalsContact N-O 3.1Å; V122-L149 PolarHBondContact O-N 3.18Å; V122-M151 HydrophobicContact CG1-CE 4Å; V122-M151 HydrophobicContact CG2-CE 3.68Å
123Q98.2Very high94.4Very high39 Ų3937.2 Ų37.218%0.18220%0.195CC..SBendtrans-73.3-25.7166.8-67.8180-85.800111.7A6 L9 Y139 C141 P142 L148A6-Q123 WeakPolarHBondContact O-CB 3.47Å; A6-Q123 PolarHBondContact O-N 3.42Å; L9-Q123 HydrophobicContact CD1-CG 3.97Å; L9-Q123 HydrophobicContact CG-CG 4.02Å; Q123-Y139 PolarHBondContact O-OH 2.83Å; Q123-C141 WeakPolarHBondContact O-CB 3.32Å; Q123-P142 WeakPolarHBondContact O-CD 3.4Å; Q123-L148 HydrophobicContact CG-CD2 4.08Å
124G98.4Very high94Very high0 Ų041.3 Ų41.30%021%0.212CC..EExtended strand (participates in β ladder)trans171.4179.9177.800000112.1T5 A6 V122 Y139 F140T5-G124 WeakPolarHBondContact CA-O 3.18Å; A6-G124 PolarHBondContact N-O 3.16Å; A6-G124 PolarHBondContact O-N 3.26Å; V122-G124 VanDerWaalsContact C-N 3.27Å; G124-Y139 WeakPolarHBondContact CA-OH 3.45Å; G124-Y139 PolarHBondContact N-OH 3.14Å; G124-Y139 VanDerWaalsContact N-OH 3.13Å; G124-F140 CarbonylContact C-O 3.52Å; G124-F140 WeakPolarHBondContact CA-O 3.13Å
125F98.5Very high93.9Very high3 Ų342.5 Ų42.51%0.01322%0.215CC..EExtended strand (participates in β ladder)trans-132.8160.4177.877.3-82.6000112.8C2 T5 E127 Y139 F140 L149 M177 P185C2-F125 HydrophobicContact CB-CD2 4.11Å; T5-F125 HydrophobicContact CG2-CB 3.96Å; F125-E127 HydrophobicContact CE2-CB 4.17Å; F125-Y139 WeakPolarHBondContact O-CA 3.25Å; F125-Y139 WeakPolarHBondContact O-CD2 3.23Å; F125-F140 HydrophobicContact CD1-CB 3.79Å; F125-F140 HydrophobicContact CD2-CD2 4.35Å; F125-F140 HydrophobicContact CE1-CB 3.37Å; F125-F140 HydrophobicContact CE1-CD2 4.36Å; F125-F140 AromaticContact CE1-CG 3.95Å; F125-F140 HydrophobicContact CE1-CG 3.95Å; F125-F140 HydrophobicContact CE2-CB 4.31Å; F125-F140 AromaticContact CE2-CD2 3.78Å; F125-F140 HydrophobicContact CE2-CD2 3.78Å; F125-F140 HydrophobicContact CE2-CE2 4.38Å; F125-F140 HydrophobicContact CE2-CG 4.17Å; F125-F140 HydrophobicContact CG-CB 4.43Å; F125-F140 HydrophobicContact CZ-CB 3.66Å; F125-F140 HydrophobicContact CZ-CD1 4.36Å; F125-F140 AromaticContact CZ-CD2 3.77Å; F125-F140 HydrophobicContact CZ-CD2 3.77Å; F125-F140 AromaticContact CZ-CG 3.67Å; F125-F140 HydrophobicContact CZ-CG 3.67Å; F125-F140 PolarHBondContact N-O 3.39Å; F125-F140 PolarHBondContact O-N 3.26Å; F125-L149 HydrophobicContact CD1-CD2 3.49Å; F125-L149 VanDerWaalsContact CD1-CD2 3.49Å; F125-L149 HydrophobicContact CE1-CD2 3.99Å; F125-M177 HydrophobicContact CE1-CE 3.72Å; F125-M177 HydrophobicContact CE1-SD 4.31Å; F125-M177 HydrophobicContact CZ-CE 3.66Å; F125-M177 HydrophobicContact CZ-SD 3.69Å; F125-P185 HydrophobicContact CD1-CG 4.13Å; F125-P185 HydrophobicContact CE1-CG 3.77Å; F125-P185 HydrophobicContact CE2-CG 4.39Å; F125-P185 HydrophobicContact CZ-CG 3.93Å
126Y98.4Very high93.9Very high0 Ų044 Ų440%022%0.22CC..EExtended strand (participates in β ladder)trans-106.9145.2176.9-51.4-90.7000111.3R4 A6 Y46 F138 Y139 V229 V233 C243 I244R4-Y126 HydrophobicContact CB-CD2 3.79Å; R4-Y126 HydrophobicContact CB-CG 4.37Å; R4-Y126 HydrophobicContact CG-CD2 3.52Å; R4-Y126 HydrophobicContact CG-CE2 4.06Å; R4-Y126 HydrophobicContact CG-CG 4.33Å; R4-Y126 PolarHBondContact O-N 2.88Å; A6-Y126 HydrophobicContact CB-CE2 4.09Å; Y46-Y126 WeakPolarHBondContact O-CE2 3.44Å; Y46-Y126 PolarHBondContact O-OH 3.43Å; Y126-F138 VanDerWaalsContact CA-O 3.25Å; Y126-F138 WeakPolarHBondContact CA-O 3.49Å; Y126-Y139 AromaticContact CD1-CD2 3.68Å; Y126-Y139 HydrophobicContact CD1-CD2 3.68Å; Y126-Y139 HydrophobicContact CD1-CG 4.38Å; Y126-Y139 HydrophobicContact CD2-CD2 4.42Å; Y126-Y139 AromaticContact CE1-CD2 3.39Å; Y126-Y139 HydrophobicContact CE1-CD2 3.39Å; Y126-Y139 HydrophobicContact CE1-CE2 4.14Å; Y126-Y139 HydrophobicContact CE1-CG 4.11Å; Y126-Y139 HydrophobicContact CE2-CD2 4.21Å; Y126-Y139 HydrophobicContact CE2-CE2 4.3Å; Y126-Y139 HydrophobicContact CG-CD2 4.2Å; Y126-Y139 AromaticContact CZ-CD2 3.7Å; Y126-Y139 AromaticContact CZ-CE2 3.97Å; Y126-V229 HydrophobicContact CD1-CG2 4Å; Y126-V229 HydrophobicContact CE1-CG2 4.07Å; Y126-V233 HydrophobicContact CD1-CG2 4.01Å; Y126-V233 HydrophobicContact CD2-CG2 4.24Å; Y126-V233 HydrophobicContact CE1-CG2 3.84Å; Y126-V233 HydrophobicContact CE2-CG2 4.06Å; Y126-V233 HydrophobicContact CG-CG2 4.2Å; Y126-C243 WeakPolarHBondContact CE1-O 3.28Å; Y126-C243 WeakPolarHBondContact OH-CB 3.48Å; Y126-I244 WeakPolarHBondContact OH-CG2 3.45Å
127E97.9Very high93.9Very high14 Ų1442.8 Ų42.87%0.06522%0.215CC..EExtended strand (participates in β ladder)trans-143.3149.8167.8-167.156.5-91.500110.4M1 C2 F125 F138 F140 V180 H181M1-E127 WeakPolarHBondContact CA-OE2 3.15Å; M1-E127 PolarHBondContact N-OE2 2.89Å; C2-E127 PolarHBondContact N-OE2 3.14Å; F125-E127 HydrophobicContact CE2-CB 4.17Å; E127-F138 PolarHBondContact N-O 2.91Å; E127-F138 PolarHBondContact O-N 3.11Å; E127-F140 HydrophobicContact CB-CD2 4.45Å; E127-F140 HydrophobicContact CB-CE2 3.9Å; E127-V180 HydrophobicContact CB-CG1 4.06Å; E127-V180 HydrophobicContact CG-CG1 4.06Å; E127-H181 HydrophobicContact CG-CB 3.37Å; E127-H181 IonicContact OE1-CD2 3.96Å; E127-H181 PolarHBondContact OE1-CD2 2.82Å; E127-H181 VanDerWaalsContact OE1-CD2 3.24Å; E127-H181 IonicContact OE1-CG 3.73Å; E127-H181 IonicContact OE2-CD2 3.24Å; E127-H181 IonicContact OE2-CG 2.79Å
128W96.7Very high93.9Very high40 Ų4043.8 Ų43.815%0.15222%0.219CC..EExtended strand (participates in β ladder)trans-106.4113.1-170.9-78.7-98.3000111.4R4 V130 K135 V233 N234R4-W128 HydrophobicContact CB-CH2 3.68Å; R4-W128 HydrophobicContact CB-CZ3 3.96Å; R4-W128 HydrophobicContact CG-CH2 4.18Å; W128-V130 PolarHBondContact O-N 3.29Å; W128-K135 HydrophobicContact CB-CB 4.11Å; W128-K135 HydrophobicContact CB-CD 4.22Å; W128-K135 HydrophobicContact CG-CB 4.29Å; W128-V233 HydrophobicContact CZ2-CG1 4.03Å; W128-N234 PolarHBondContact NE1-OD1 2.85Å
129K95.5Very high93.9Very high75 Ų7544 Ų4433%0.32622%0.22SC..EExtended strand (participates in β ladder)trans-70.7119.8169.6-168.8166.3-176163.30109.2G131 K135 Q136 F138 D179 V180K129-G131 PolarHBondContact O-N 3.47Å; K129-K135 WeakPolarHBondContact O-CA 3.29Å; K129-Q136 PolarHBondContact N-O 2.79Å; K129-Q136 PolarHBondContact O-N 3.23Å; K129-F138 HydrophobicContact CB-CD2 3.99Å; K129-F138 HydrophobicContact CB-CE2 3.79Å; K129-F138 HydrophobicContact CD-CE2 4.02Å; K129-D179 WeakPolarHBondContact CD-O 3.33Å; K129-D179 WeakPolarHBondContact CE-O 3.29Å; K129-D179 PolarHBondContact NZ-O 2.96Å; K129-D179 IonicContact NZ-OD2 3.97Å; K129-D179 PolarHBondContact NZ-OD2 3.38Å; K129-V180 WeakPolarHBondContact CA-O 3.16Å; K129-V180 HydrophobicContact CB-CG1 4.14Å; K129-V180 HydrophobicContact CD-CG2 4.47Å
130V90.2Very high93.9Very high106 Ų10644.1 Ų44.164%0.64222%0.221SC*.EExtended strand (participates in β ladder)trans-77.4106.6177.7-177.70000108.7W128W128-V130 PolarHBondContact O-N 3.29Å
131G84.5Confident93.8Very high35 Ų3544.8 Ų44.836%0.36123%0.225SC..  trans-89.6179.7166.700000111.8K129 N133 K134K129-G131 PolarHBondContact O-N 3.47Å; G131-N133 PolarHBondContact O-N 3.3Å; G131-K134 WeakPolarHBondContact CA-O 3.36Å; G131-K134 PolarHBondContact N-O 3.4Å; G131-K134 VanDerWaalsContact N-O 3.14Å
132I79.2Confident93.8Very high138 Ų13845.5 Ų45.571%0.70823%0.23SC*.SBendtrans-59-45-177.8-60.2173.4000111.5
133N75.2Confident93.7Very high100 Ų10048.4 Ų48.454%0.53525%0.251SS..SBendtrans-117.9-22.8-171.9-69.2-31000114.4G131 S262G131-N133 PolarHBondContact O-N 3.3Å; N133-S262 PolarHBondContact ND2-OG 3.28Å; N133-S262 VanDerWaalsContact ND2-OG 3.08Å
134K86.6Confident93.5Very high178 Ų17849.5 Ų49.577%0.77426%0.257SS*.  trans-145.4151.1-176.5-66.6-170.6179.1-174.70110.1G131G131-K134 WeakPolarHBondContact CA-O 3.36Å; G131-K134 PolarHBondContact N-O 3.4Å; G131-K134 VanDerWaalsContact N-O 3.14Å
135K91.4Very high93.1Very high129 Ų12954.6 Ų54.656%0.56129%0.291SS*.EExtended strand (participates in β ladder)trans-86.4130.1169.7-62.7-174.7-179.6-176.30109.4W128 K129W128-K135 HydrophobicContact CB-CB 4.11Å; W128-K135 HydrophobicContact CB-CD 4.22Å; W128-K135 HydrophobicContact CG-CB 4.29Å; K129-K135 WeakPolarHBondContact O-CA 3.29Å
136Q94.9Very high92.8Very high38 Ų3860.6 Ų60.618%0.17832%0.319CS..EExtended strand (participates in β ladder)trans-100.1117.6172.717455.251.500108.7K129 F138 P228 V229 K255K129-Q136 PolarHBondContact N-O 2.79Å; K129-Q136 PolarHBondContact O-N 3.23Å; Q136-F138 HydrophobicContact CB-CE2 4.25Å; Q136-F138 HydrophobicContact CG-CD2 4.18Å; Q136-F138 HydrophobicContact CG-CE2 3.67Å; Q136-F138 HydrophobicContact CG-CZ 4.33Å; Q136-P228 HydrophobicContact CG-CB 4.26Å; Q136-V229 PolarHBondContact NE2-O 2.84Å; Q136-K255 VanDerWaalsContact OE1-CD 3.32Å
137P96.8Very high92.7Very high0 Ų066.4 Ų66.40%034%0.344CS..EExtended strand (participates in β ladder)trans-70.7133.9172.927.5-32.7000110.7V229 T230 V233P137-V229 HydrophobicContact CB-CG2 3.78Å; P137-V229 HydrophobicContact CG-CG2 3.93Å; P137-V229 PolarHBondContact O-N 2.87Å; P137-T230 WeakPolarHBondContact CG-O 3.37Å; P137-V233 HydrophobicContact CB-CG1 3.61Å; P137-V233 HydrophobicContact CG-CG1 3.71Å
138F97.6Very high92.7Very high22 Ų2266.4 Ų66.410%0.09634%0.344CS..EExtended strand (participates in β ladder)trans-110146.1166.8-78.7-100000108.5Y126 E127 K129 Q136 F140 V180 K226 Y227 P228Y126-F138 VanDerWaalsContact CA-O 3.25Å; Y126-F138 WeakPolarHBondContact CA-O 3.49Å; E127-F138 PolarHBondContact N-O 2.91Å; E127-F138 PolarHBondContact O-N 3.11Å; K129-F138 HydrophobicContact CB-CD2 3.99Å; K129-F138 HydrophobicContact CB-CE2 3.79Å; K129-F138 HydrophobicContact CD-CE2 4.02Å; Q136-F138 HydrophobicContact CB-CE2 4.25Å; Q136-F138 HydrophobicContact CG-CD2 4.18Å; Q136-F138 HydrophobicContact CG-CE2 3.67Å; Q136-F138 HydrophobicContact CG-CZ 4.33Å; F138-F140 HydrophobicContact CB-CD2 4.46Å; F138-F140 HydrophobicContact CB-CE2 3.76Å; F138-F140 HydrophobicContact CB-CZ 4.22Å; F138-V180 HydrophobicContact CB-CG1 4.36Å; F138-V180 HydrophobicContact CB-CG2 4.49Å; F138-V180 HydrophobicContact CD1-CG2 4.49Å; F138-V180 HydrophobicContact CD2-CG1 4.28Å; F138-V180 HydrophobicContact CD2-CG2 4.1Å; F138-V180 HydrophobicContact CG-CG2 4.1Å; F138-K226 HydrophobicContact CD1-CG 4.5Å; F138-Y227 WeakPolarHBondContact CA-O 3.26Å; F138-P228 HydrophobicContact CD1-CB 4.38Å; F138-P228 HydrophobicContact CE1-CB 4.01Å; F138-P228 HydrophobicContact CE1-CG 4.4Å; F138-P228 HydrophobicContact CZ-CB 4.15Å
139Y98.3Very high92.7Very high5 Ų564.7 Ų64.72%0.0234%0.338CS..EExtended strand (participates in β ladder)trans-106.3135.5170.1-175.5-111.2000109.1A6 Q123 G124 F125 Y126 C141 K226 Y227 V229 I244A6-Y139 HydrophobicContact CB-CE2 3.78Å; Q123-Y139 PolarHBondContact O-OH 2.83Å; G124-Y139 WeakPolarHBondContact CA-OH 3.45Å; G124-Y139 PolarHBondContact N-OH 3.14Å; G124-Y139 VanDerWaalsContact N-OH 3.13Å; F125-Y139 WeakPolarHBondContact O-CA 3.25Å; F125-Y139 WeakPolarHBondContact O-CD2 3.23Å; Y126-Y139 AromaticContact CD1-CD2 3.68Å; Y126-Y139 HydrophobicContact CD1-CD2 3.68Å; Y126-Y139 HydrophobicContact CD1-CG 4.38Å; Y126-Y139 HydrophobicContact CD2-CD2 4.42Å; Y126-Y139 AromaticContact CE1-CD2 3.39Å; Y126-Y139 HydrophobicContact CE1-CD2 3.39Å; Y126-Y139 HydrophobicContact CE1-CE2 4.14Å; Y126-Y139 HydrophobicContact CE1-CG 4.11Å; Y126-Y139 HydrophobicContact CE2-CD2 4.21Å; Y126-Y139 HydrophobicContact CE2-CE2 4.3Å; Y126-Y139 HydrophobicContact CG-CD2 4.2Å; Y126-Y139 AromaticContact CZ-CD2 3.7Å; Y126-Y139 AromaticContact CZ-CE2 3.97Å; Y139-C141 HydrophobicContact CD1-CB 4.11Å; Y139-C141 HydrophobicContact CE1-CB 3.52Å; Y139-K226 VanDerWaalsContact O-CA 3.28Å; Y139-K226 WeakPolarHBondContact O-CA 3.27Å; Y139-Y227 HydrophobicContact CD1-CE1 4.35Å; Y139-Y227 AromaticContact CD1-CE2 3.96Å; Y139-Y227 HydrophobicContact CD1-CE2 3.96Å; Y139-Y227 AromaticContact CD1-CZ 3.62Å; Y139-Y227 VanDerWaalsContact CD1-OH 3.27Å; Y139-Y227 WeakPolarHBondContact CD1-OH 3.04Å; Y139-Y227 HydrophobicContact CG-CE2 4.49Å; Y139-Y227 PolarHBondContact N-O 3.39Å; Y139-Y227 PolarHBondContact O-N 3.15Å; Y139-Y227 VanDerWaalsContact O-N 3.15Å; Y139-V229 VanDerWaalsContact CB-CG1 3.49Å; Y139-I244 HydrophobicContact CD1-CB 4.33Å; Y139-I244 HydrophobicContact CD2-CG2 4.23Å; Y139-I244 HydrophobicContact CE1-CB 3.94Å; Y139-I244 HydrophobicContact CE1-CG2 4.08Å; Y139-I244 HydrophobicContact CE2-CB 4.38Å; Y139-I244 HydrophobicContact CE2-CG2 3.67Å
140F97.9Very high92.8Very high2 Ų261.9 Ų61.91%0.00933%0.327CS..EExtended strand (participates in β ladder)trans-118.7124.5178.9-64.9-94.7000108.5G124 F125 E127 F138 I176 M177 V180 V224 I225 K226G124-F140 CarbonylContact C-O 3.52Å; G124-F140 WeakPolarHBondContact CA-O 3.13Å; F125-F140 HydrophobicContact CD1-CB 3.79Å; F125-F140 HydrophobicContact CD2-CD2 4.35Å; F125-F140 HydrophobicContact CE1-CB 3.37Å; F125-F140 HydrophobicContact CE1-CD2 4.36Å; F125-F140 AromaticContact CE1-CG 3.95Å; F125-F140 HydrophobicContact CE1-CG 3.95Å; F125-F140 HydrophobicContact CE2-CB 4.31Å; F125-F140 AromaticContact CE2-CD2 3.78Å; F125-F140 HydrophobicContact CE2-CD2 3.78Å; F125-F140 HydrophobicContact CE2-CE2 4.38Å; F125-F140 HydrophobicContact CE2-CG 4.17Å; F125-F140 HydrophobicContact CG-CB 4.43Å; F125-F140 HydrophobicContact CZ-CB 3.66Å; F125-F140 HydrophobicContact CZ-CD1 4.36Å; F125-F140 AromaticContact CZ-CD2 3.77Å; F125-F140 HydrophobicContact CZ-CD2 3.77Å; F125-F140 AromaticContact CZ-CG 3.67Å; F125-F140 HydrophobicContact CZ-CG 3.67Å; F125-F140 PolarHBondContact N-O 3.39Å; F125-F140 PolarHBondContact O-N 3.26Å; E127-F140 HydrophobicContact CB-CD2 4.45Å; E127-F140 HydrophobicContact CB-CE2 3.9Å; F138-F140 HydrophobicContact CB-CD2 4.46Å; F138-F140 HydrophobicContact CB-CE2 3.76Å; F138-F140 HydrophobicContact CB-CZ 4.22Å; F140-I176 HydrophobicContact CD1-CD1 4.46Å; F140-M177 HydrophobicContact CB-CE 4.31Å; F140-M177 HydrophobicContact CD1-CE 3.76Å; F140-M177 HydrophobicContact CD1-CG 3.88Å; F140-M177 HydrophobicContact CD1-SD 4.4Å; F140-M177 HydrophobicContact CE1-CB 4.24Å; F140-M177 HydrophobicContact CE1-CE 4.41Å; F140-M177 HydrophobicContact CE1-CG 3.57Å; F140-M177 HydrophobicContact CG-CE 4.23Å; F140-M177 HydrophobicContact CZ-CG 4.29Å; F140-V180 HydrophobicContact CE2-CG1 4.13Å; F140-V180 HydrophobicContact CZ-CB 3.97Å; F140-V180 HydrophobicContact CZ-CG1 4.04Å; F140-V180 HydrophobicContact CZ-CG2 3.85Å; F140-V224 HydrophobicContact CB-CG1 4.03Å; F140-V224 HydrophobicContact CD1-CG1 4.29Å; F140-I225 WeakPolarHBondContact CA-O 3.38Å; F140-K226 HydrophobicContact CD1-CB 3.5Å; F140-K226 VanDerWaalsContact CD1-CB 3.5Å; F140-K226 HydrophobicContact CE1-CB 3.41Å; F140-K226 VanDerWaalsContact CE1-CB 3.41Å; F140-K226 HydrophobicContact CE1-CD 3.75Å; F140-K226 HydrophobicContact CE1-CG 4.18Å; F140-K226 HydrophobicContact CG-CB 4.24Å; F140-K226 HydrophobicContact CZ-CB 4.09Å; F140-K226 HydrophobicContact CZ-CD 4.18Å
141C97.8Very high93.2Very high14 Ų1456.9 Ų56.910%0.09530%0.296CS..EExtended strand (participates in β ladder)trans-144.1164.6-178.562.90000111Q123 Y139 V224 I225Q123-C141 WeakPolarHBondContact O-CB 3.32Å; Y139-C141 HydrophobicContact CD1-CB 4.11Å; Y139-C141 HydrophobicContact CE1-CB 3.52Å; C141-V224 CarbonylContact O-C 3.22Å; C141-V224 VanDerWaalsContact O-CA 3.32Å; C141-V224 WeakPolarHBondContact O-CA 3.27Å; C141-V224 WeakPolarHBondContact O-CG1 3.47Å; C141-I225 PolarHBondContact N-O 3.05Å; C141-I225 PolarHBondContact O-N 2.95Å; C141-I225 VanDerWaalsContact SG-CG1 3.59Å
142P97Very high93.9Very high15 Ų1555.2 Ų55.210%0.09728%0.279CS..EExtended strand (participates in β ladder)trans-55.2145.1174.6-22.936.2000110.7Q123 D144 K147 L148 L149Q123-P142 WeakPolarHBondContact O-CD 3.4Å; P142-D144 VanDerWaalsContact C-N 3.26Å; P142-K147 HydrophobicContact CB-CB 4.07Å; P142-K147 HydrophobicContact CG-CB 4.43Å; P142-L148 VanDerWaalsContact CG-C 3.49Å; P142-L149 HydrophobicContact CG-CB 3.95Å; P142-L149 HydrophobicContact CG-CD1 4.4Å
143S95.9Very high94.8Very high64 Ų6448.6 Ų48.645%0.44825%0.245SC..SBendtrans-64.7-34173.550.60000112.1S223S143-S223 PolarHBondContact N-O 3.27Å; S143-S223 PolarHBondContact OG-O 3.14Å
144D94.8Very high95.9Very high61 Ų6143.9 Ų43.933%0.32622%0.22SC..SBendtrans-87.8114.3171.9-179.7-4.8000110.2P142 E146 K147P142-D144 VanDerWaalsContact C-N 3.26Å; D144-E146 PolarHBondContact O-N 3.36Å; D144-E146 VanDerWaalsContact O-N 3.16Å; D144-E146 WeakPolarHBondContact OD1-CB 3.35Å; D144-E146 PolarHBondContact OD1-N 2.83Å; D144-K147 HydrophobicContact CB-CB 4.38Å; D144-K147 HydrophobicContact CB-CD 4.09Å; D144-K147 HydrophobicContact CB-CG 4.08Å; D144-K147 PolarHBondContact O-N 2.85Å; D144-K147 WeakPolarHBondContact OD2-CE 3.4Å
145P90.6Very high96.4Very high108 Ų10835.4 Ų35.470%0.70118%0.183SC*.THydrogen-bonded Turntrans-65-16.3-179.529-35.8000113.4K147P145-K147 VanDerWaalsContact C-N 3.3Å
146E91.7Very high96.6Very high129 Ų12929.5 Ų29.560%0.60316%0.158SC*.THydrogen-bonded Turntrans-78.9-15.5175.4-70.4-49.7126.700113.6K17 D144K17-E146 VanDerWaalsContact NZ-C 3.32Å; K17-E146 VanDerWaalsContact NZ-CA 3.32Å; K17-E146 PolarHBondContact NZ-O 3.18Å; K17-E146 IonicContact NZ-OE2 3.55Å; K17-E146 PolarHBondContact NZ-OE2 2.89Å; D144-E146 PolarHBondContact O-N 3.36Å; D144-E146 VanDerWaalsContact O-N 3.16Å; D144-E146 WeakPolarHBondContact OD1-CB 3.35Å; D144-E146 PolarHBondContact OD1-N 2.83Å
147K95.5Very high96.6Very high121 Ų12128.4 Ų28.453%0.52615%0.153SC..SBendtrans-92.8156178.8-66.8-174.9-178.7-174.50112.7P142 D144 P145P142-K147 HydrophobicContact CB-CB 4.07Å; P142-K147 HydrophobicContact CG-CB 4.43Å; D144-K147 HydrophobicContact CB-CB 4.38Å; D144-K147 HydrophobicContact CB-CD 4.09Å; D144-K147 HydrophobicContact CB-CG 4.08Å; D144-K147 PolarHBondContact O-N 2.85Å; D144-K147 WeakPolarHBondContact OD2-CE 3.4Å; P145-K147 VanDerWaalsContact C-N 3.3Å
148L97.6Very high96.3Very high14 Ų1428.4 Ų28.47%0.07315%0.153CC..PPolyproline II helixtrans-99.3151.8166.2-61177.5000109.4L9 I14 K17 V121 Q123 P142 M150L9-L148 HydrophobicContact CD1-CD2 3.62Å; I14-L148 HydrophobicContact CG2-CD1 4.17Å; K17-L148 HydrophobicContact CB-CD1 3.75Å; K17-L148 HydrophobicContact CB-CG 3.97Å; K17-L148 HydrophobicContact CD-CD1 4.35Å; K17-L148 HydrophobicContact CD-CD2 4.11Å; K17-L148 HydrophobicContact CD-CG 4.04Å; V121-L148 HydrophobicContact CG1-CB 4.08Å; V121-L148 HydrophobicContact CG1-CD1 3.43Å; V121-L148 VanDerWaalsContact CG1-CD1 3.43Å; V121-L148 HydrophobicContact CG1-CG 4.35Å; Q123-L148 HydrophobicContact CG-CD2 4.08Å; P142-L148 VanDerWaalsContact CG-C 3.49Å; L148-M150 HydrophobicContact CB-CE 3.92Å; L148-M150 HydrophobicContact CB-SD 4.41Å
149L97.9Very high95.9Very high5 Ų534.6 Ų34.63%0.02618%0.177CC..EExtended strand (participates in β ladder)trans-79.1124.7171.9-170.873.3000109V122 F125 P142 M151 I187 V224V122-L149 HydrophobicContact CG2-CB 3.88Å; V122-L149 HydrophobicContact CG2-CD2 4.1Å; V122-L149 HydrophobicContact CG2-CG 4.41Å; V122-L149 PolarHBondContact N-O 2.87Å; V122-L149 VanDerWaalsContact N-O 3.1Å; V122-L149 PolarHBondContact O-N 3.18Å; F125-L149 HydrophobicContact CD1-CD2 3.49Å; F125-L149 VanDerWaalsContact CD1-CD2 3.49Å; F125-L149 HydrophobicContact CE1-CD2 3.99Å; P142-L149 HydrophobicContact CG-CB 3.95Å; P142-L149 HydrophobicContact CG-CD1 4.4Å; L149-M151 HydrophobicContact CD2-CG 4.26Å; L149-M151 HydrophobicContact CD2-SD 4.21Å; L149-M151 HydrophobicContact CG-CG 4.31Å; L149-I187 HydrophobicContact CD1-CD1 4.22Å; L149-I187 HydrophobicContact CD1-CG1 4.36Å; L149-I187 HydrophobicContact CD1-CG2 3.88Å; L149-V224 HydrophobicContact CD1-CG2 3.67Å
150M98Very high95.4Very high16 Ų1640 Ų408%0.07920%0.202CC..EExtended strand (participates in β ladder)trans-108.9117.7-176.7-59.3-57.9-170.200109.2V119 V121 L148 I187 L188 I194V119-M150 HydrophobicContact CG1-CB 3.65Å; V119-M150 HydrophobicContact CG1-CG 4.25Å; V119-M150 HydrophobicContact CG1-SD 3.97Å; V121-M150 HydrophobicContact CB-SD 4.3Å; V121-M150 HydrophobicContact CG1-CE 4.34Å; V121-M150 HydrophobicContact CG1-SD 4.06Å; V121-M150 HydrophobicContact CG2-SD 3.84Å; L148-M150 HydrophobicContact CB-CE 3.92Å; L148-M150 HydrophobicContact CB-SD 4.41Å; M150-I187 WeakPolarHBondContact O-CA 3.47Å; M150-L188 HydrophobicContact CB-CB 4.31Å; M150-L188 PolarHBondContact O-N 3.06Å; M150-I194 HydrophobicContact CB-CD1 4.04Å; M150-I194 HydrophobicContact CB-CG1 4.28Å; M150-I194 HydrophobicContact CG-CD1 3.68Å; M150-I194 HydrophobicContact CG-CG1 4.44Å
151M98.6Very high94.8Very high0 Ų042.1 Ų42.10%021%0.211CC..EExtended strand (participates in β ladder)trans-118.1135.9-178-57176.7-65.800111.1T5 V119 V120 V122 L149 G153 I168 P185 V186T5-M151 HydrophobicContact CG2-CE 4.26Å; V119-M151 CarbonylContact C-O 3.59Å; V119-M151 WeakPolarHBondContact CA-O 3.46Å; V120-M151 HydrophobicContact CB-CB 4.3Å; V120-M151 HydrophobicContact CB-CE 4.11Å; V120-M151 HydrophobicContact CG1-CE 3.81Å; V120-M151 PolarHBondContact N-O 3.13Å; V120-M151 PolarHBondContact O-N 2.69Å; V122-M151 HydrophobicContact CG1-CE 4Å; V122-M151 HydrophobicContact CG2-CE 3.68Å; L149-M151 HydrophobicContact CD2-CG 4.26Å; L149-M151 HydrophobicContact CD2-SD 4.21Å; L149-M151 HydrophobicContact CG-CG 4.31Å; M151-G153 PolarHBondContact O-N 3.44Å; M151-I168 HydrophobicContact CB-CG2 4.47Å; M151-I168 HydrophobicContact CE-CD1 3.88Å; M151-I168 HydrophobicContact SD-CG2 4.44Å; M151-P185 HydrophobicContact CB-CB 4.22Å; M151-P185 HydrophobicContact CG-CB 3.86Å; M151-P185 HydrophobicContact CG-CG 4.19Å; M151-P185 HydrophobicContact SD-CB 3.45Å; M151-P185 WeakPolarHBondContact SD-CB 3.04Å; M151-P185 HydrophobicContact SD-CG 3.59Å; M151-P185 VanDerWaalsContact SD-CG 3.59Å; M151-V186 CarbonylContact C-O 3.52Å; M151-V186 WeakPolarHBondContact CA-O 3.49Å
152A98.6Very high94.4Very high0 Ų046.7 Ų46.70%023%0.231CC..EExtended strand (participates in β ladder)trans-65.6133.9177.400000111.1I169 V186 L188 W197 L212A152-I169 HydrophobicContact CB-CB 4.47Å; A152-I169 HydrophobicContact CB-CD1 4.17Å; A152-I169 WeakPolarHBondContact O-CB 3.34Å; A152-I169 PolarHBondContact O-N 3.09Å; A152-V186 HydrophobicContact CB-CB 4.16Å; A152-V186 HydrophobicContact CB-CG1 4.21Å; A152-V186 PolarHBondContact N-O 3.43Å; A152-L188 HydrophobicContact CB-CD1 4.33Å; A152-L188 HydrophobicContact CB-CD2 4.33Å; A152-L188 HydrophobicContact CB-CG 4.36Å; A152-W197 HydrophobicContact CB-CD2 4.41Å; A152-W197 HydrophobicContact CB-CZ2 4.43Å; A152-L212 HydrophobicContact CB-CD1 3.62Å; A152-L212 HydrophobicContact CB-CD2 4.45Å
153G98.5Very high94.2Very high0 Ų047.7 Ų47.70%024%0.235CC..EExtended strand (participates in β ladder)trans-137.8164.6177.500000112.9C118 M151 T167 W197C118-G153 PolarHBondContact N-O 3.25Å; C118-G153 CarbonylContact O-C 3.56Å; C118-G153 WeakPolarHBondContact O-CA 3.44Å; C118-G153 PolarHBondContact O-N 2.89Å; C118-G153 VanDerWaalsContact O-O 3.07Å; M151-G153 PolarHBondContact O-N 3.44Å; G153-T167 WeakPolarHBondContact CA-O 3.33Å; G153-W197 WeakPolarHBondContact O-CZ2 3.39Å; G153-W197 PolarHBondContact O-NE1 3.38Å
154L98Very high94.1Very high0 Ų047 Ų470%022%0.223CC..EExtended strand (participates in β ladder)trans-116.9150.5164.1-63.9175.4000108.7L79 L102 L112 K116 R117 Y166 T167 I169 W197L79-L154 HydrophobicContact CD1-CB 4.29Å; L102-L154 HydrophobicContact CD2-CD1 3.89Å; L112-L154 HydrophobicContact CB-CD1 4.35Å; L112-L154 HydrophobicContact CB-CD2 4.27Å; L112-L154 HydrophobicContact CD1-CD2 4.08Å; K116-L154 WeakPolarHBondContact O-CA 3.36Å; R117-L154 HydrophobicContact CG-CD2 4.06Å; L154-Y166 CarbonylContact O-C 3.44Å; L154-Y166 WeakPolarHBondContact O-CA 3.37Å; L154-Y166 WeakPolarHBondContact O-CB 3.5Å; L154-T167 HydrophobicContact CB-CG2 4.01Å; L154-T167 PolarHBondContact N-O 3.49Å; L154-T167 PolarHBondContact O-N 2.9Å; L154-I169 HydrophobicContact CG-CD1 4.11Å; L154-W197 HydrophobicContact CD2-CH2 4.27Å; L154-W197 HydrophobicContact CD2-CZ2 3.99Å
155F97.4Very high94.2Very high1 Ų144 Ų440%0.00421%0.207CC..EExtended strand (participates in β ladder)trans-125.6164173.975.4-87.1000112.7V58 F62 M75 S111 K116 R117 C118 Y164 S165V58-F155 HydrophobicContact CG1-CD1 4.1Å; V58-F155 HydrophobicContact CG1-CE1 3.89Å; V58-F155 HydrophobicContact CG1-CZ 4.43Å; F62-F155 HydrophobicContact CB-CE2 4.48Å; F62-F155 HydrophobicContact CB-CZ 3.88Å; F62-F155 AromaticContact CD1-CZ 3.95Å; F62-F155 HydrophobicContact CD1-CZ 3.95Å; F62-F155 HydrophobicContact CD2-CE1 4.23Å; F62-F155 AromaticContact CD2-CZ 3.78Å; F62-F155 HydrophobicContact CD2-CZ 3.78Å; F62-F155 HydrophobicContact CE1-CZ 4.41Å; F62-F155 HydrophobicContact CE2-CZ 4.25Å; F62-F155 HydrophobicContact CG-CE1 4.48Å; F62-F155 HydrophobicContact CG-CE2 4.45Å; F62-F155 AromaticContact CG-CZ 3.6Å; F62-F155 HydrophobicContact CG-CZ 3.6Å; M75-F155 HydrophobicContact CE-CB 4.18Å; M75-F155 HydrophobicContact CE-CD1 4.43Å; M75-F155 HydrophobicContact CE-CD2 3.81Å; M75-F155 HydrophobicContact CE-CE2 4.28Å; M75-F155 HydrophobicContact CE-CG 3.9Å; M75-F155 HydrophobicContact SD-CB 3.63Å; M75-F155 HydrophobicContact SD-CD2 4.2Å; M75-F155 HydrophobicContact SD-CG 4.02Å; S111-F155 VanDerWaalsContact CB-O 3.25Å; S111-F155 WeakPolarHBondContact CB-O 3.42Å; S111-F155 PolarHBondContact OG-O 3.38Å; K116-F155 HydrophobicContact CB-CD1 3.81Å; K116-F155 HydrophobicContact CB-CD2 4.1Å; K116-F155 HydrophobicContact CB-CE1 3.59Å; K116-F155 HydrophobicContact CB-CE2 3.87Å; K116-F155 HydrophobicContact CB-CG 4.07Å; K116-F155 HydrophobicContact CB-CZ 3.6Å; K116-F155 VanDerWaalsContact CB-O 3.27Å; K116-F155 WeakPolarHBondContact CB-O 3.07Å; K116-F155 HydrophobicContact CD-CD2 4.38Å; K116-F155 HydrophobicContact CD-CE2 4.02Å; K116-F155 HydrophobicContact CD-CZ 4.43Å; K116-F155 HydrophobicContact CG-CD2 4.36Å; K116-F155 HydrophobicContact CG-CE1 4.17Å; K116-F155 HydrophobicContact CG-CE2 3.77Å; K116-F155 HydrophobicContact CG-CZ 3.66Å; K116-F155 VanDerWaalsContact O-CD1 3.26Å; K116-F155 WeakPolarHBondContact O-CD1 3.31Å; K116-F155 PolarHBondContact O-N 2.78Å; R117-F155 WeakPolarHBondContact O-CE1 3.3Å; C118-F155 HydrophobicContact CB-CD1 3.9Å; F155-Y164 HydrophobicContact CD2-CD1 4.2Å; F155-Y164 HydrophobicContact CE2-CD1 4.34Å; F155-Y164 HydrophobicContact CE2-CE1 4.38Å; F155-S165 CarbonylContact C-O 3.58Å; F155-S165 WeakPolarHBondContact CA-O 3.4Å; F155-S165 WeakPolarHBondContact CB-O 3.21Å
156A95.7Very high94.6Very high4 Ų438.9 Ų38.93%0.03317%0.174CC..EExtended strand (participates in β ladder)trans-137.7149.117300000109.5L79 I80 Y164 S165L79-A156 HydrophobicContact CD1-CB 4.37Å; L79-A156 HydrophobicContact CD2-CB 4.02Å; L79-A156 HydrophobicContact CG-CB 3.92Å; I80-A156 WeakPolarHBondContact O-CB 3.35Å; A156-Y164 WeakPolarHBondContact O-CA 3.36Å; A156-S165 PolarHBondContact N-O 3.41Å; A156-S165 PolarHBondContact O-N 2.82Å
157H93.4Very high94.9Very high15 Ų1532.8 Ų32.87%0.06915%0.145CC..EExtended strand (participates in β ladder)trans-109.3118168.3-175.3-167.9000108.1Y159 Y164H157-Y159 AromaticContact CE1-CD1 3.28Å; H157-Y159 WeakPolarHBondContact CE1-CD1 3.11Å; H157-Y159 AromaticContact CE1-CE1 3.18Å; H157-Y159 WeakPolarHBondContact CE1-CE1 3.18Å; H157-Y159 AromaticContact CE1-CG 3.98Å; H157-Y159 AromaticContact CE1-CZ 3.79Å; H157-Y159 AromaticContact ND1-CD1 3.67Å; H157-Y159 AromaticContact ND1-CE1 3.23Å; H157-Y159 WeakPolarHBondContact ND1-CE1 3.39Å; H157-Y159 AromaticContact ND1-CE2 3.85Å; H157-Y159 AromaticContact ND1-CZ 3.31Å; H157-Y159 VanDerWaalsContact ND1-CZ 3.31Å; H157-Y159 AromaticContact NE2-CD1 3.85Å; H157-Y164 HydrophobicContact CB-CD1 3.86Å; H157-Y164 HydrophobicContact CB-CE1 3.56Å; H157-Y164 AromaticContact CD2-CE2 3.95Å; H157-Y164 AromaticContact CD2-CZ 3.95Å; H157-Y164 AromaticContact CE1-CE2 3.98Å; H157-Y164 AromaticContact CE1-CZ 3.78Å; H157-Y164 AromaticContact CG-CE1 3.61Å; H157-Y164 AromaticContact CG-CZ 3.61Å; H157-Y164 AromaticContact ND1-CE1 3.86Å; H157-Y164 AromaticContact ND1-CZ 3.48Å; H157-Y164 PolarHBondContact ND1-OH 3.2Å; H157-Y164 AromaticContact NE2-CE2 3.92Å
158N91.6Very high95Very high1 Ų127 Ų271%0.00512%0.12CC..EExtended strand (participates in β ladder)trans-99.7101.2170-173.5-53.6000108.3I80 P81 I84 E160 K161 Q162 M163I80-N158 HydrophobicContact CG2-CB 4.27Å; P81-N158 PolarHBondContact O-ND2 2.82Å; I84-N158 PolarHBondContact O-ND2 2.95Å; N158-E160 VanDerWaalsContact C-N 3.35Å; N158-E160 PolarHBondContact O-N 2.99Å; N158-E160 PolarHBondContact OD1-N 2.96Å; N158-K161 HydrophobicContact CB-CB 4.37Å; N158-K161 CarbonylContact O-C 3.55Å; N158-K161 PolarHBondContact O-N 2.8Å; N158-K161 WeakPolarHBondContact OD1-CB 3.45Å; N158-K161 WeakPolarHBondContact OD1-CG 3.36Å; N158-K161 PolarHBondContact OD1-N 2.96Å; N158-Q162 PolarHBondContact O-N 3.38Å; N158-M163 PolarHBondContact N-O 3.24Å; N158-M163 PolarHBondContact O-N 2.94Å
159Y89.1Confident95.1Very high151 Ų15126.3 Ų26.359%0.59212%0.117SC*.THydrogen-bonded Turntrans-64.2-36.7-176.4-67.6-87.4000112.7H157 K161 Q162H157-Y159 AromaticContact CE1-CD1 3.28Å; H157-Y159 WeakPolarHBondContact CE1-CD1 3.11Å; H157-Y159 AromaticContact CE1-CE1 3.18Å; H157-Y159 WeakPolarHBondContact CE1-CE1 3.18Å; H157-Y159 AromaticContact CE1-CG 3.98Å; H157-Y159 AromaticContact CE1-CZ 3.79Å; H157-Y159 AromaticContact ND1-CD1 3.67Å; H157-Y159 AromaticContact ND1-CE1 3.23Å; H157-Y159 WeakPolarHBondContact ND1-CE1 3.39Å; H157-Y159 AromaticContact ND1-CE2 3.85Å; H157-Y159 AromaticContact ND1-CZ 3.31Å; H157-Y159 VanDerWaalsContact ND1-CZ 3.31Å; H157-Y159 AromaticContact NE2-CD1 3.85Å; Y159-K161 VanDerWaalsContact C-N 3.28Å; Y159-K161 PolarHBondContact O-N 2.91Å; Y159-Q162 PolarHBondContact O-N 3.48Å; Y159-Q162 PolarHBondContact O-NE2 2.89Å
160E87.6Confident95.1Very high120 Ų12026.1 Ų26.156%0.56112%0.115SC*.THydrogen-bonded Turntrans-62.6-38.6177.9-176.3-179.4161.500111.3H85 N158H85-E160 WeakPolarHBondContact CA-OE2 3.25Å; H85-E160 IonicContact CE1-OE2 3.7Å; H85-E160 IonicContact CG-OE2 3.83Å; H85-E160 IonicContact ND1-OE2 2.6Å; H85-E160 PolarHBondContact ND1-OE2 3.3Å; N158-E160 VanDerWaalsContact C-N 3.35Å; N158-E160 PolarHBondContact O-N 2.99Å; N158-E160 PolarHBondContact OD1-N 2.96Å
161K86Confident95.1Very high45 Ų4526 Ų2620%0.19612%0.115CC..THydrogen-bonded Turntrans-920.6178.1-61.2-168.9-176.9-56.50113.8H85 R86 D87 T89 N158 Y159 M163H85-K161 WeakPolarHBondContact O-CE 3.33Å; H85-K161 PolarHBondContact O-NZ 3.04Å; R86-K161 PolarHBondContact O-NZ 3.08Å; D87-K161 IonicContact OD1-NZ 2.86Å; D87-K161 PolarHBondContact OD1-NZ 2.65Å; D87-K161 VanDerWaalsContact OD1-NZ 3.1Å; T89-K161 HydrophobicContact CG2-CD 4.3Å; N158-K161 HydrophobicContact CB-CB 4.37Å; N158-K161 CarbonylContact O-C 3.55Å; N158-K161 PolarHBondContact O-N 2.8Å; N158-K161 WeakPolarHBondContact OD1-CB 3.45Å; N158-K161 WeakPolarHBondContact OD1-CG 3.36Å; N158-K161 PolarHBondContact OD1-N 2.96Å; Y159-K161 VanDerWaalsContact C-N 3.28Å; Y159-K161 PolarHBondContact O-N 2.91Å; K161-M163 HydrophobicContact CB-CB 4.08Å; K161-M163 PolarHBondContact O-N 3.49Å
162Q89.1Confident95Very high110 Ų11028.7 Ų28.751%0.51414%0.135SC..THydrogen-bonded Turntrans46.946.1-174.1-65.6-69.1-53.300112N158 Y159N158-Q162 PolarHBondContact O-N 3.38Å; Y159-Q162 PolarHBondContact O-N 3.48Å; Y159-Q162 PolarHBondContact O-NE2 2.89Å
163M91.5Very high94.9Very high36 Ų3629.7 Ų29.718%0.17714%0.142CC..EExtended strand (participates in β ladder)trans-130.2122.4-166.1-172.269.261.800111.7F53 R76 I80 N158 K161F53-M163 HydrophobicContact CE1-CE 4.45Å; F53-M163 HydrophobicContact CE1-SD 3.56Å; F53-M163 VanDerWaalsContact CE1-SD 3.56Å; F53-M163 HydrophobicContact CZ-CE 3.93Å; F53-M163 HydrophobicContact CZ-SD 3.54Å; F53-M163 VanDerWaalsContact CZ-SD 3.54Å; R76-M163 HydrophobicContact CB-SD 3.99Å; I80-M163 HydrophobicContact CD1-CG 4.31Å; N158-M163 PolarHBondContact N-O 3.24Å; N158-M163 PolarHBondContact O-N 2.94Å; K161-M163 HydrophobicContact CB-CB 4.08Å; K161-M163 PolarHBondContact O-N 3.49Å
164Y95.6Very high94.8Very high49 Ų4931.9 Ų31.919%0.19215%0.151CC..EExtended strand (participates in β ladder)trans-89.9133.9160.5-71.7-88.4000110P37 M75 R76 F155 A156 H157P37-Y164 HydrophobicContact CG-CD2 3.76Å; P37-Y164 HydrophobicContact CG-CE2 3.91Å; M75-Y164 HydrophobicContact CE-CD1 4.09Å; M75-Y164 HydrophobicContact CE-CG 4.45Å; R76-Y164 PolarHBondContact N-O 2.78Å; F155-Y164 HydrophobicContact CD2-CD1 4.2Å; F155-Y164 HydrophobicContact CE2-CD1 4.34Å; F155-Y164 HydrophobicContact CE2-CE1 4.38Å; A156-Y164 WeakPolarHBondContact O-CA 3.36Å; H157-Y164 HydrophobicContact CB-CD1 3.86Å; H157-Y164 HydrophobicContact CB-CE1 3.56Å; H157-Y164 AromaticContact CD2-CE2 3.95Å; H157-Y164 AromaticContact CD2-CZ 3.95Å; H157-Y164 AromaticContact CE1-CE2 3.98Å; H157-Y164 AromaticContact CE1-CZ 3.78Å; H157-Y164 AromaticContact CG-CE1 3.61Å; H157-Y164 AromaticContact CG-CZ 3.61Å; H157-Y164 AromaticContact ND1-CE1 3.86Å; H157-Y164 AromaticContact ND1-CZ 3.48Å; H157-Y164 PolarHBondContact ND1-OH 3.2Å; H157-Y164 AromaticContact NE2-CE2 3.92Å
165S96.5Very high94.6Very high0 Ų033.8 Ų33.80%017%0.17CC..EExtended strand (participates in β ladder)trans-147.6150-177.4570000111.3R76 G78 I80 F155 A156R76-S165 CarbonylContact O-C 3.49Å; R76-S165 WeakPolarHBondContact O-CA 3.34Å; R76-S165 WeakPolarHBondContact O-CB 3.33Å; G78-S165 WeakPolarHBondContact O-CB 3.46Å; I80-S165 PolarHBondContact N-OG 3.38Å; F155-S165 CarbonylContact C-O 3.58Å; F155-S165 WeakPolarHBondContact CA-O 3.4Å; F155-S165 WeakPolarHBondContact CB-O 3.21Å; A156-S165 PolarHBondContact N-O 3.41Å; A156-S165 PolarHBondContact O-N 2.82Å
166Y98.1Very high94.3Very high0 Ų036.9 Ų36.90%019%0.187CC..EExtended strand (participates in β ladder)trans-133.6164.7-173.776.6-87.7000113.1T54 V56 M75 R76 W77 G78 L79 V120 L154 I168T54-Y166 WeakPolarHBondContact OG1-CE1 3.34Å; T54-Y166 VanDerWaalsContact OG1-CZ 3.26Å; T54-Y166 PolarHBondContact OG1-OH 2.86Å; V56-Y166 HydrophobicContact CG1-CD1 3.77Å; V56-Y166 HydrophobicContact CG1-CD2 4.2Å; V56-Y166 HydrophobicContact CG1-CE1 3.88Å; V56-Y166 HydrophobicContact CG1-CE2 4.35Å; V56-Y166 HydrophobicContact CG1-CG 3.92Å; M75-Y166 HydrophobicContact CB-CD1 3.76Å; M75-Y166 HydrophobicContact CB-CE1 4.45Å; R76-Y166 WeakPolarHBondContact O-CD1 3.47Å; R76-Y166 PolarHBondContact O-N 3.36Å; W77-Y166 VanDerWaalsContact CA-CE1 3.49Å; W77-Y166 HydrophobicContact CB-CE1 3.74Å; W77-Y166 HydrophobicContact CB-CE2 4.26Å; W77-Y166 WeakPolarHBondContact CB-OH 3.47Å; W77-Y166 AromaticContact CD1-CE2 3.58Å; W77-Y166 AromaticContact CD1-CZ 3.78Å; W77-Y166 HydrophobicContact CG-CE1 4.33Å; W77-Y166 AromaticContact CG-CE2 3.95Å; W77-Y166 HydrophobicContact CG-CE2 3.95Å; W77-Y166 AromaticContact CG-CZ 3.67Å; G78-Y166 CarbonylContact C-O 3.48Å; G78-Y166 WeakPolarHBondContact CA-O 3.46Å; G78-Y166 PolarHBondContact N-O 3.11Å; L79-Y166 PolarHBondContact N-O 3.14Å; V120-Y166 HydrophobicContact CB-CE2 4.27Å; V120-Y166 HydrophobicContact CG1-CE2 3.73Å; V120-Y166 HydrophobicContact CG2-CD2 3.53Å; V120-Y166 HydrophobicContact CG2-CE2 3.48Å; V120-Y166 VanDerWaalsContact CG2-CE2 3.48Å; L154-Y166 CarbonylContact O-C 3.44Å; L154-Y166 WeakPolarHBondContact O-CA 3.37Å; L154-Y166 WeakPolarHBondContact O-CB 3.5Å; Y166-I168 HydrophobicContact CE2-CG1 4.05Å
167T98.2Very high94.3Very high0 Ų037 Ų370%019%0.187CC..EExtended strand (participates in β ladder)trans-128.5146.5172.7-171.30000109.7L79 T94 F95 N96 A97 Y108 G153 L154L79-T167 HydrophobicContact CB-CG2 4.35Å; L79-T167 HydrophobicContact CD1-CG2 3.75Å; T94-T167 WeakPolarHBondContact O-CB 3.19Å; T94-T167 PolarHBondContact O-OG1 2.72Å; T94-T167 VanDerWaalsContact O-OG1 3.05Å; F95-T167 PolarHBondContact O-OG1 3.12Å; N96-T167 VanDerWaalsContact CA-OG1 3.29Å; N96-T167 WeakPolarHBondContact CA-OG1 3.38Å; N96-T167 PolarHBondContact N-OG1 3.22Å; A97-T167 HydrophobicContact CB-CG2 3.78Å; A97-T167 PolarHBondContact N-OG1 3.03Å; A97-T167 VanDerWaalsContact N-OG1 3.15Å; Y108-T167 HydrophobicContact CD1-CG2 4.2Å; Y108-T167 HydrophobicContact CE1-CG2 4.07Å; G153-T167 WeakPolarHBondContact CA-O 3.33Å; L154-T167 HydrophobicContact CB-CG2 4.01Å; L154-T167 PolarHBondContact N-O 3.49Å; L154-T167 PolarHBondContact O-N 2.9Å
168I98.6Very high94.4Very high0 Ų039.1 Ų39.10%021%0.206CC..EExtended strand (participates in β ladder)trans-86.3129.7172.9-62.8173.4000108.5W77 F95 N96 A97 V120 M151 Y166 P185W77-I168 HydrophobicContact CH2-CD1 4.25Å; W77-I168 HydrophobicContact CZ2-CD1 3.49Å; W77-I168 VanDerWaalsContact CZ2-CD1 3.49Å; W77-I168 HydrophobicContact CZ2-CG1 4.49Å; F95-I168 PolarHBondContact O-N 3.05Å; N96-I168 CarbonylContact C-O 3.5Å; N96-I168 VanDerWaalsContact CA-O 3.22Å; N96-I168 WeakPolarHBondContact CA-O 3.5Å; A97-I168 PolarHBondContact N-O 3.23Å; V120-I168 HydrophobicContact CG1-CD1 4.46Å; V120-I168 HydrophobicContact CG1-CG1 4.37Å; V120-I168 HydrophobicContact CG2-CG1 4.09Å; M151-I168 HydrophobicContact CB-CG2 4.47Å; M151-I168 HydrophobicContact CE-CD1 3.88Å; M151-I168 HydrophobicContact SD-CG2 4.44Å; Y166-I168 HydrophobicContact CE2-CG1 4.05Å; I168-P185 HydrophobicContact CG2-CB 3.84Å
169I98.6Very high94.5Very high0 Ų042.7 Ų42.70%023%0.225CC..EExtended strand (participates in β ladder)trans-79.2134173.9-55.6171.2000108.5A97 I99 L102 A152 L154 P185 V186 W197 L212A97-I169 CarbonylContact O-C 3.46Å; A97-I169 WeakPolarHBondContact O-CA 3.17Å; I99-I169 HydrophobicContact CB-CG2 3.88Å; I99-I169 HydrophobicContact CG1-CG2 4.27Å; L102-I169 HydrophobicContact CD1-CD1 4.06Å; L102-I169 HydrophobicContact CD1-CG2 4.11Å; A152-I169 HydrophobicContact CB-CB 4.47Å; A152-I169 HydrophobicContact CB-CD1 4.17Å; A152-I169 WeakPolarHBondContact O-CB 3.34Å; A152-I169 PolarHBondContact O-N 3.09Å; L154-I169 HydrophobicContact CG-CD1 4.11Å; I169-P185 CarbonylContact O-C 3.51Å; I169-P185 WeakPolarHBondContact O-CA 3.45Å; I169-V186 HydrophobicContact CB-CG2 4.41Å; I169-V186 HydrophobicContact CG2-CG2 3.89Å; I169-V186 PolarHBondContact O-N 2.85Å; I169-W197 HydrophobicContact CD1-CH2 3.78Å; I169-W197 HydrophobicContact CD1-CZ2 3.47Å; I169-W197 VanDerWaalsContact CD1-CZ2 3.47Å; I169-L212 HydrophobicContact CB-CD2 4.46Å; I169-L212 HydrophobicContact CD1-CD2 3.51Å; I169-L212 HydrophobicContact CG2-CD2 3.92Å
170T98.4Very high94.8Very high0 Ų036 Ų360%020%0.2CC..EExtended strand (participates in β ladder)trans-121.1148.2-179.361.40000111.4N96 A97 I99 R183 M184N96-T170 HydrophobicContact CB-CG2 3.9Å; N96-T170 WeakPolarHBondContact OD1-CG2 3.36Å; A97-T170 PolarHBondContact O-N 2.74Å; A97-T170 PolarHBondContact O-OG1 3.31Å; I99-T170 PolarHBondContact N-O 3.41Å; T170-R183 PolarHBondContact O-NH2 3.07Å; T170-R183 PolarHBondContact OG1-NH2 3.16Å; T170-M184 CarbonylContact C-O 3.58Å; T170-M184 WeakPolarHBondContact CA-O 3.49Å; T170-M184 WeakPolarHBondContact CB-O 3.47Å
171T97.9Very high95.2Very high13 Ų1332.9 Ų32.98%0.0819%0.186CC..EExtended strand (participates in β ladder)trans-127176.7172.2-170.60000110.5R183 M184 V186 A216 L219T171-R183 WeakPolarHBondContact O-CA 3.42Å; T171-R183 WeakPolarHBondContact O-CD 3.2Å; T171-R183 VanDerWaalsContact O-CZ 3.28Å; T171-R183 PolarHBondContact O-NE 2.61Å; T171-R183 VanDerWaalsContact O-NE 3.09Å; T171-M184 HydrophobicContact CG2-CG 3.79Å; T171-M184 PolarHBondContact N-O 2.94Å; T171-M184 PolarHBondContact O-N 3.21Å; T171-V186 HydrophobicContact CG2-CG2 3.98Å; T171-A216 HydrophobicContact CG2-CB 4.19Å; T171-L219 HydrophobicContact CG2-CD1 3.97Å
172S97.3Very high95.7Very high58 Ų5834.8 Ų34.841%0.40620%0.204SC..EExtended strand (participates in β ladder)trans-66.4136.9172.2-65.40000109.4R183S172-R183 PolarHBondContact OG-NH1 3.39Å; S172-R183 VanDerWaalsContact OG-NH1 3.14Å
173S96.8Very high96.1Very high21 Ų2130 Ų3015%0.14718%0.182CC..  trans-62.5144.9-176.5-68.80000112.9H181 S182 R183 M184S173-H181 WeakPolarHBondContact CB-O 3.28Å; S173-H181 PolarHBondContact OG-O 3.09Å; S173-S182 PolarHBondContact N-O 3.12Å; S173-S182 VanDerWaalsContact N-O 3.12Å; S173-S182 VanDerWaalsContact OG-C 3.27Å; S173-R183 VanDerWaalsContact OG-CA 3.28Å; S173-R183 WeakPolarHBondContact OG-CA 3.09Å; S173-R183 PolarHBondContact OG-N 3.04Å; S173-R183 PolarHBondContact OG-O 2.88Å; S173-M184 PolarHBondContact OG-N 2.89Å
174K94.5Very high96.3Very high46 Ų4628.3 Ų28.320%0.217%0.173CC..  trans-132.3164.1179.6-74.4172.5161.1-79.60110.3I176 M177 M184 A216 H217 L219 D220K174-I176 PolarHBondContact O-N 2.83Å; K174-M177 PolarHBondContact O-N 2.89Å; K174-M177 VanDerWaalsContact O-N 3.09Å; K174-M184 HydrophobicContact CB-SD 4.04Å; K174-M184 PolarHBondContact N-SD 3.15Å; K174-A216 VanDerWaalsContact CD-O 3.29Å; K174-A216 WeakPolarHBondContact CD-O 3.4Å; K174-A216 WeakPolarHBondContact CE-O 3.35Å; K174-H217 VanDerWaalsContact CE-O 3.27Å; K174-H217 WeakPolarHBondContact CE-O 3.36Å; K174-H217 PolarHBondContact NZ-O 2.58Å; K174-L219 HydrophobicContact CD-CB 3.98Å; K174-D220 IonicContact NZ-OD1 3.65Å; K174-D220 IonicContact NZ-OD2 3.56Å; K174-D220 PolarHBondContact NZ-OD2 3.5Å
175G94.3Very high96.5Very high39 Ų3926 Ų2640%0.40216%0.164SC..G310 helixtrans46.9-132.3175.600000113.8M177 A178G175-M177 PolarHBondContact O-N 3.17Å; G175-A178 PolarHBondContact O-N 2.96Å
176I92.5Very high96.5Very high67 Ų6726 Ų2634%0.34416%0.164SC..G310 helixtrans-62.9-13.8-176.466166000114.4F140 K174 D179 V224 K226F140-I176 HydrophobicContact CD1-CD1 4.46Å; K174-I176 PolarHBondContact O-N 2.83Å; I176-D179 VanDerWaalsContact O-OD1 3.06Å; I176-V224 HydrophobicContact CD1-CG1 4.24Å; I176-V224 WeakPolarHBondContact CD1-O 3.36Å; I176-K226 HydrophobicContact CB-CD 4.12Å; I176-K226 HydrophobicContact CD1-CB 4.14Å; I176-K226 HydrophobicContact CD1-CD 4.46Å; I176-K226 HydrophobicContact CD1-CG 4.29Å; I176-K226 WeakPolarHBondContact O-CD 3.4Å; I176-K226 WeakPolarHBondContact O-CE 3.48Å; I176-K226 PolarHBondContact O-NZ 3.39Å
177M94.7Very high96.5Very high7 Ų726.1 Ų26.13%0.03417%0.165CC..G310 helixtrans-88.3-20.3-178.5-58.2-170.1178.700112.9F125 F140 K174 G175 D179 V180 H181 M184 I187 V224F125-M177 HydrophobicContact CE1-CE 3.72Å; F125-M177 HydrophobicContact CE1-SD 4.31Å; F125-M177 HydrophobicContact CZ-CE 3.66Å; F125-M177 HydrophobicContact CZ-SD 3.69Å; F140-M177 HydrophobicContact CB-CE 4.31Å; F140-M177 HydrophobicContact CD1-CE 3.76Å; F140-M177 HydrophobicContact CD1-CG 3.88Å; F140-M177 HydrophobicContact CD1-SD 4.4Å; F140-M177 HydrophobicContact CE1-CB 4.24Å; F140-M177 HydrophobicContact CE1-CE 4.41Å; F140-M177 HydrophobicContact CE1-CG 3.57Å; F140-M177 HydrophobicContact CG-CE 4.23Å; F140-M177 HydrophobicContact CZ-CG 4.29Å; K174-M177 PolarHBondContact O-N 2.89Å; K174-M177 VanDerWaalsContact O-N 3.09Å; G175-M177 PolarHBondContact O-N 3.17Å; M177-D179 VanDerWaalsContact C-N 3.32Å; M177-D179 PolarHBondContact O-N 3.01Å; M177-V180 PolarHBondContact O-N 2.76Å; M177-V180 VanDerWaalsContact O-N 3.12Å; M177-H181 PolarHBondContact O-N 2.85Å; M177-M184 HydrophobicContact CB-CB 4.39Å; M177-M184 HydrophobicContact CB-SD 4.44Å; M177-M184 HydrophobicContact CE-CE 4.14Å; M177-M184 HydrophobicContact CG-CE 4.47Å; M177-M184 HydrophobicContact SD-CB 3.48Å; M177-M184 WeakPolarHBondContact SD-CB 3.13Å; M177-M184 HydrophobicContact SD-CE 3.4Å; M177-M184 WeakPolarHBondContact SD-CE 3.28Å; M177-M184 HydrophobicContact SD-CG 4.28Å; M177-M184 HydrophobicContact SD-SD 3.92Å; M177-I187 HydrophobicContact CE-CD1 3.62Å; M177-I187 HydrophobicContact SD-CD1 4.47Å; M177-V224 HydrophobicContact CE-CB 4.39Å; M177-V224 HydrophobicContact CE-CG1 3.76Å
178A95Very high96.5Very high58 Ų5826.4 Ų26.448%0.47917%0.166SC..THydrogen-bonded Turntrans-65.2-30.3-170.200000113.9G175 V180G175-A178 PolarHBondContact O-N 2.96Å; A178-V180 VanDerWaalsContact C-N 3.34Å
179D93.7Very high96.2Very high76 Ų7629.2 Ų29.241%0.40618%0.181SC..THydrogen-bonded Turntrans-83.8-7.8178.179.5-48.8000113.6K129 I176 M177 K226K129-D179 WeakPolarHBondContact CD-O 3.33Å; K129-D179 WeakPolarHBondContact CE-O 3.29Å; K129-D179 PolarHBondContact NZ-O 2.96Å; K129-D179 IonicContact NZ-OD2 3.97Å; K129-D179 PolarHBondContact NZ-OD2 3.38Å; I176-D179 VanDerWaalsContact O-OD1 3.06Å; M177-D179 VanDerWaalsContact C-N 3.32Å; M177-D179 PolarHBondContact O-N 3.01Å; D179-K226 VanDerWaalsContact CG-NZ 3.27Å; D179-K226 IonicContact OD1-NZ 3.1Å; D179-K226 PolarHBondContact OD1-NZ 3.18Å; D179-K226 IonicContact OD2-NZ 3.65Å; D179-K226 PolarHBondContact OD2-NZ 3.14Å
180V95.3Very high95.9Very high10 Ų1031.2 Ų31.26%0.06119%0.192CC..THydrogen-bonded Turntrans-98.4-47.9179.4174.70000111E127 K129 F138 F140 M177 A178 K226E127-V180 HydrophobicContact CB-CG1 4.06Å; E127-V180 HydrophobicContact CG-CG1 4.06Å; K129-V180 WeakPolarHBondContact CA-O 3.16Å; K129-V180 HydrophobicContact CB-CG1 4.14Å; K129-V180 HydrophobicContact CD-CG2 4.47Å; F138-V180 HydrophobicContact CB-CG1 4.36Å; F138-V180 HydrophobicContact CB-CG2 4.49Å; F138-V180 HydrophobicContact CD1-CG2 4.49Å; F138-V180 HydrophobicContact CD2-CG1 4.28Å; F138-V180 HydrophobicContact CD2-CG2 4.1Å; F138-V180 HydrophobicContact CG-CG2 4.1Å; F140-V180 HydrophobicContact CE2-CG1 4.13Å; F140-V180 HydrophobicContact CZ-CB 3.97Å; F140-V180 HydrophobicContact CZ-CG1 4.04Å; F140-V180 HydrophobicContact CZ-CG2 3.85Å; M177-V180 PolarHBondContact O-N 2.76Å; M177-V180 VanDerWaalsContact O-N 3.12Å; A178-V180 VanDerWaalsContact C-N 3.34Å; V180-K226 HydrophobicContact CG2-CD 4.38Å
181H95.7Very high95.7Very high56 Ų5633.2 Ų33.226%0.25920%0.203SC..  trans-153.8154.9179.1-167.3-62.7000110.3M1 E127 S173 M177 R183M1-H181 PolarHBondContact N-CE1 3Å; M1-H181 PolarHBondContact N-NE2 3.42Å; E127-H181 HydrophobicContact CG-CB 3.37Å; E127-H181 IonicContact OE1-CD2 3.96Å; E127-H181 PolarHBondContact OE1-CD2 2.82Å; E127-H181 VanDerWaalsContact OE1-CD2 3.24Å; E127-H181 IonicContact OE1-CG 3.73Å; E127-H181 IonicContact OE2-CD2 3.24Å; E127-H181 IonicContact OE2-CG 2.79Å; S173-H181 WeakPolarHBondContact CB-O 3.28Å; S173-H181 PolarHBondContact OG-O 3.09Å; M177-H181 PolarHBondContact O-N 2.85Å; H181-R183 PolarHBondContact ND1-N 2.93Å; H181-R183 PolarHBondContact O-N 3.15Å
182S96.7Very high95.5Very high84 Ų8434.6 Ų34.659%0.58721%0.21SC*.SBendtrans-70.4-5.5176.960.10000116.4S173S173-S182 PolarHBondContact N-O 3.12Å; S173-S182 VanDerWaalsContact N-O 3.12Å; S173-S182 VanDerWaalsContact OG-C 3.27Å
183R97.4Very high95.4Very high10 Ų1033.3 Ų33.34%0.03820%0.198CC..EExtended strand (participates in β ladder)trans-137.8142.4-175.8-63.3-61.6-72.1-173.2-7.7110.3M1 E100 T170 T171 S172 S173 H181M1-R183 HydrophobicContact CG-CB 3.92Å; M1-R183 HydrophobicContact CG-CG 3.98Å; E100-R183 IonicContact OE1-CZ 3.83Å; E100-R183 IonicContact OE1-NH1 2.72Å; E100-R183 PolarHBondContact OE1-NH1 2.79Å; E100-R183 IonicContact OE1-NH2 3.56Å; E100-R183 PolarHBondContact OE1-NH2 3.05Å; E100-R183 IonicContact OE2-CZ 2.72Å; E100-R183 IonicContact OE2-NH1 2.75Å; E100-R183 IonicContact OE2-NH2 2.62Å; E100-R183 PolarHBondContact OE2-NH2 3.33Å; T170-R183 PolarHBondContact O-NH2 3.07Å; T170-R183 PolarHBondContact OG1-NH2 3.16Å; T171-R183 WeakPolarHBondContact O-CA 3.42Å; T171-R183 WeakPolarHBondContact O-CD 3.2Å; T171-R183 VanDerWaalsContact O-CZ 3.28Å; T171-R183 PolarHBondContact O-NE 2.61Å; T171-R183 VanDerWaalsContact O-NE 3.09Å; S172-R183 PolarHBondContact OG-NH1 3.39Å; S172-R183 VanDerWaalsContact OG-NH1 3.14Å; S173-R183 VanDerWaalsContact OG-CA 3.28Å; S173-R183 WeakPolarHBondContact OG-CA 3.09Å; S173-R183 PolarHBondContact OG-N 3.04Å; S173-R183 PolarHBondContact OG-O 2.88Å; H181-R183 PolarHBondContact ND1-N 2.93Å; H181-R183 PolarHBondContact O-N 3.15Å
184M97.4Very high95.3Very high1 Ų132.5 Ų32.51%0.00519%0.192CC..EExtended strand (participates in β ladder)trans-132.7157.2175.465.6-174.9-76.400110.6T170 T171 S173 K174 M177 I187 L219T170-M184 CarbonylContact C-O 3.58Å; T170-M184 WeakPolarHBondContact CA-O 3.49Å; T170-M184 WeakPolarHBondContact CB-O 3.47Å; T171-M184 HydrophobicContact CG2-CG 3.79Å; T171-M184 PolarHBondContact N-O 2.94Å; T171-M184 PolarHBondContact O-N 3.21Å; S173-M184 PolarHBondContact OG-N 2.89Å; K174-M184 HydrophobicContact CB-SD 4.04Å; K174-M184 PolarHBondContact N-SD 3.15Å; M177-M184 HydrophobicContact CB-CB 4.39Å; M177-M184 HydrophobicContact CB-SD 4.44Å; M177-M184 HydrophobicContact CE-CE 4.14Å; M177-M184 HydrophobicContact CG-CE 4.47Å; M177-M184 HydrophobicContact SD-CB 3.48Å; M177-M184 WeakPolarHBondContact SD-CB 3.13Å; M177-M184 HydrophobicContact SD-CE 3.4Å; M177-M184 WeakPolarHBondContact SD-CE 3.28Å; M177-M184 HydrophobicContact SD-CG 4.28Å; M177-M184 HydrophobicContact SD-SD 3.92Å; M184-I187 HydrophobicContact CE-CD1 3.97Å; M184-L219 HydrophobicContact CE-CB 4.08Å; M184-L219 HydrophobicContact CE-CD1 4.01Å
185P98.2Very high95.2Very high0 Ų032 Ų320%019%0.189CC..EExtended strand (participates in β ladder)trans-62152.5165.428.7-34.9000110.7F125 M151 I168 I169 I187F125-P185 HydrophobicContact CD1-CG 4.13Å; F125-P185 HydrophobicContact CE1-CG 3.77Å; F125-P185 HydrophobicContact CE2-CG 4.39Å; F125-P185 HydrophobicContact CZ-CG 3.93Å; M151-P185 HydrophobicContact CB-CB 4.22Å; M151-P185 HydrophobicContact CG-CB 3.86Å; M151-P185 HydrophobicContact CG-CG 4.19Å; M151-P185 HydrophobicContact SD-CB 3.45Å; M151-P185 WeakPolarHBondContact SD-CB 3.04Å; M151-P185 HydrophobicContact SD-CG 3.59Å; M151-P185 VanDerWaalsContact SD-CG 3.59Å; I168-P185 HydrophobicContact CG2-CB 3.84Å; I169-P185 CarbonylContact O-C 3.51Å; I169-P185 WeakPolarHBondContact O-CA 3.45Å; P185-I187 HydrophobicContact CG-CD1 4.39Å; P185-I187 HydrophobicContact CG-CG1 4.14Å; P185-I187 PolarHBondContact O-N 2.91Å
186V98.3Very high95.2Very high0 Ų033.4 Ų33.40%019%0.185CC..  trans-77.7113.8166.5-179.80000107.5I99 M151 A152 I169 T171 L212 L215 A216 L219I99-V186 HydrophobicContact CD1-CG2 4.32Å; M151-V186 CarbonylContact C-O 3.52Å; M151-V186 WeakPolarHBondContact CA-O 3.49Å; A152-V186 HydrophobicContact CB-CB 4.16Å; A152-V186 HydrophobicContact CB-CG1 4.21Å; A152-V186 PolarHBondContact N-O 3.43Å; I169-V186 HydrophobicContact CB-CG2 4.41Å; I169-V186 HydrophobicContact CG2-CG2 3.89Å; I169-V186 PolarHBondContact O-N 2.85Å; T171-V186 HydrophobicContact CG2-CG2 3.98Å; V186-L212 HydrophobicContact CB-CD1 4.47Å; V186-L212 HydrophobicContact CG1-CD1 3.56Å; V186-L212 HydrophobicContact CG1-CG 4.03Å; V186-L215 HydrophobicContact CG1-CD2 3.58Å; V186-A216 HydrophobicContact CG1-CB 4.5Å; V186-A216 HydrophobicContact CG2-CB 4.36Å; V186-L219 HydrophobicContact CG1-CD1 4.4Å
187I97.8Very high95.4Very high3 Ų330.2 Ų30.22%0.01517%0.169CC..BIsolated β-bridgetrans-98.7132.1-174.1-63.3164.7000108.7L149 M150 M177 M184 P185 L215 L219 V222 V224L149-I187 HydrophobicContact CD1-CD1 4.22Å; L149-I187 HydrophobicContact CD1-CG1 4.36Å; L149-I187 HydrophobicContact CD1-CG2 3.88Å; M150-I187 WeakPolarHBondContact O-CA 3.47Å; M177-I187 HydrophobicContact CE-CD1 3.62Å; M177-I187 HydrophobicContact SD-CD1 4.47Å; M184-I187 HydrophobicContact CE-CD1 3.97Å; P185-I187 HydrophobicContact CG-CD1 4.39Å; P185-I187 HydrophobicContact CG-CG1 4.14Å; P185-I187 PolarHBondContact O-N 2.91Å; I187-L215 WeakPolarHBondContact O-CD2 3.43Å; I187-L219 WeakPolarHBondContact O-CD2 3.38Å; I187-V222 HydrophobicContact CB-CG2 3.91Å; I187-V222 HydrophobicContact CD1-CG1 4.37Å; I187-V222 HydrophobicContact CD1-CG2 4.21Å; I187-V222 HydrophobicContact CG2-CG2 3.51Å; I187-V224 HydrophobicContact CD1-CG2 4.15Å
188L97.3Very high95.3Very high5 Ų529.9 Ų29.93%0.02617%0.167CC..  trans-94.3109175-56168.6000106.6V119 M150 A152 D193 I194 W197 L212 L215V119-L188 HydrophobicContact CB-CD1 4.32Å; V119-L188 HydrophobicContact CG1-CD1 4.1Å; V119-L188 HydrophobicContact CG2-CD1 3.34Å; M150-L188 HydrophobicContact CB-CB 4.31Å; M150-L188 PolarHBondContact O-N 3.06Å; A152-L188 HydrophobicContact CB-CD1 4.33Å; A152-L188 HydrophobicContact CB-CD2 4.33Å; A152-L188 HydrophobicContact CB-CG 4.36Å; L188-D193 HydrophobicContact CB-CB 4.1Å; L188-D193 HydrophobicContact CD2-CB 4.19Å; L188-I194 HydrophobicContact CB-CG1 3.82Å; L188-I194 HydrophobicContact CD1-CG1 4.28Å; L188-W197 HydrophobicContact CD1-CB 4.06Å; L188-W197 HydrophobicContact CD1-CG 4.12Å; L188-W197 HydrophobicContact CD2-CB 4.14Å; L188-W197 HydrophobicContact CD2-CG 4.44Å; L188-L212 HydrophobicContact CD2-CD1 4.45Å; L188-L215 HydrophobicContact CD2-CD1 3.87Å
189D92.2Very high94.8Very high60 Ų6028.2 Ų28.232%0.32115%0.15SC..  trans-85.2-21-162.7-162.249.7000112.7D193 V222 S223D189-D193 PolarHBondContact N-OD2 2.83Å; D189-V222 HydrophobicContact CB-CG2 4.24Å; D189-V222 VanDerWaalsContact OD1-CG2 3.26Å; D189-V222 WeakPolarHBondContact OD1-CG2 3.1Å; D189-S223 WeakPolarHBondContact OD1-CB 3.41Å; D189-S223 PolarHBondContact OD1-N 3.45Å; D189-S223 PolarHBondContact OD1-OG 2.89Å; D189-S223 PolarHBondContact OD2-OG 3.1Å
190N93.4Very high93.8Very high42 Ų4225.8 Ų25.823%0.22514%0.139CC..SBendtrans-142.5169.5-178.866.877000112.8D192 D193 I194N190-D192 VanDerWaalsContact C-N 3.31Å; N190-D192 PolarHBondContact O-N 3.03Å; N190-D192 WeakPolarHBondContact OD1-CB 3.29Å; N190-D192 PolarHBondContact OD1-N 2.7Å; N190-D192 PolarHBondContact OD1-OD2 2.79Å; N190-D193 PolarHBondContact ND2-OD1 3.47Å; N190-D193 PolarHBondContact ND2-OD2 3.45Å; N190-D193 WeakPolarHBondContact O-CB 3.29Å; N190-D193 PolarHBondContact O-N 3.06Å; N190-D193 PolarHBondContact OD1-N 3.05Å; N190-D193 VanDerWaalsContact OD1-N 3.08Å; N190-I194 WeakPolarHBondContact O-CG1 3.22Å; N190-I194 PolarHBondContact O-N 2.89Å; N190-I194 VanDerWaalsContact O-N 3.15Å
191D93.9Very high92.9Very high42 Ų4229.1 Ų29.123%0.22517%0.167CC..Hα-helixtrans-65-31.1-174.2-64.7-7.7000113.3L20 N21 L22 I194 Y195L20-D191 HydrophobicContact CB-CB 4.18Å; L20-D191 HydrophobicContact CD2-CB 4.23Å; N21-D191 PolarHBondContact N-OD2 3.1Å; L22-D191 HydrophobicContact CD2-CB 4.35Å; D191-I194 PolarHBondContact O-N 3.34Å; D191-Y195 WeakPolarHBondContact O-CB 3.45Å; D191-Y195 PolarHBondContact O-N 2.8Å
192D93Very high91.9Very high42 Ų4232.1 Ų32.123%0.22518%0.181CC..Hα-helixtrans-69.6-40.1175.1-50.2-82.2000111R23 N190 I194 Y195 E196R23-D192 WeakPolarHBondContact CD-OD2 3.37Å; R23-D192 WeakPolarHBondContact CG-OD2 3.43Å; R23-D192 IonicContact CZ-OD2 3.58Å; R23-D192 PolarHBondContact N-OD1 3.44Å; R23-D192 IonicContact NE-OD2 3.49Å; R23-D192 PolarHBondContact NE-OD2 3.32Å; R23-D192 IonicContact NH2-OD2 3.79Å; N190-D192 VanDerWaalsContact C-N 3.31Å; N190-D192 PolarHBondContact O-N 3.03Å; N190-D192 WeakPolarHBondContact OD1-CB 3.29Å; N190-D192 PolarHBondContact OD1-N 2.7Å; N190-D192 PolarHBondContact OD1-OD2 2.79Å; D192-I194 VanDerWaalsContact C-N 3.27Å; D192-I194 PolarHBondContact O-N 2.91Å; D192-Y195 PolarHBondContact O-N 3.02Å; D192-E196 WeakPolarHBondContact O-CB 3.22Å; D192-E196 PolarHBondContact O-N 2.66Å
193D94.7Very high91.3Very high30 Ų3028.4 Ų28.416%0.1616%0.155CC..Hα-helixtrans-62-39.5175.7-61.6-17.2000111.1L188 D189 N190 W197 F211 L215L188-D193 HydrophobicContact CB-CB 4.1Å; L188-D193 HydrophobicContact CD2-CB 4.19Å; D189-D193 PolarHBondContact N-OD2 2.83Å; N190-D193 PolarHBondContact ND2-OD1 3.47Å; N190-D193 PolarHBondContact ND2-OD2 3.45Å; N190-D193 WeakPolarHBondContact O-CB 3.29Å; N190-D193 PolarHBondContact O-N 3.06Å; N190-D193 PolarHBondContact OD1-N 3.05Å; N190-D193 VanDerWaalsContact OD1-N 3.08Å; D193-W197 VanDerWaalsContact O-CB 3.26Å; D193-W197 WeakPolarHBondContact O-CB 3.27Å; D193-W197 PolarHBondContact O-N 3.23Å; D193-F211 HydrophobicContact CB-CZ 4.23Å; D193-L215 HydrophobicContact CB-CD1 3.79Å
194I95.4Very high91Very high4 Ų431.8 Ų31.82%0.02117%0.174CC..Hα-helixtrans-63.5-47.4175.8-65.8166000110.2L20 L57 V119 M150 L188 N190 D191 D192 W197 L198L20-I194 HydrophobicContact CD1-CB 4.48Å; L20-I194 HydrophobicContact CD1-CG2 3.73Å; L20-I194 HydrophobicContact CD2-CB 4.16Å; L20-I194 HydrophobicContact CD2-CD1 3.89Å; L20-I194 HydrophobicContact CD2-CG2 3.76Å; L20-I194 HydrophobicContact CG-CG2 4.42Å; L57-I194 HydrophobicContact CD2-CG2 4.08Å; V119-I194 HydrophobicContact CG2-CG2 4.16Å; M150-I194 HydrophobicContact CB-CD1 4.04Å; M150-I194 HydrophobicContact CB-CG1 4.28Å; M150-I194 HydrophobicContact CG-CD1 3.68Å; M150-I194 HydrophobicContact CG-CG1 4.44Å; L188-I194 HydrophobicContact CB-CG1 3.82Å; L188-I194 HydrophobicContact CD1-CG1 4.28Å; N190-I194 WeakPolarHBondContact O-CG1 3.22Å; N190-I194 PolarHBondContact O-N 2.89Å; N190-I194 VanDerWaalsContact O-N 3.15Å; D191-I194 PolarHBondContact O-N 3.34Å; D192-I194 VanDerWaalsContact C-N 3.27Å; D192-I194 PolarHBondContact O-N 2.91Å; I194-W197 PolarHBondContact O-N 3Å; I194-L198 HydrophobicContact CG2-CD1 3.77Å; I194-L198 WeakPolarHBondContact O-CB 3.42Å; I194-L198 WeakPolarHBondContact O-CG 3.49Å; I194-L198 PolarHBondContact O-N 2.85Å
195Y93Very high90.8Very high37 Ų3735 Ų3515%0.14519%0.187CC..Hα-helixtrans-62.2-51.8179.9-175.7-101.8000112.2L22 K26 I28 H70 D191 D192 W197 L198 D199L22-Y195 HydrophobicContact CD1-CD1 4.19Å; L22-Y195 HydrophobicContact CD1-CD2 3.89Å; L22-Y195 HydrophobicContact CD1-CE1 4.47Å; L22-Y195 HydrophobicContact CD1-CE2 4.2Å; L22-Y195 HydrophobicContact CD1-CG 3.89Å; L22-Y195 HydrophobicContact CD2-CD2 4.36Å; L22-Y195 HydrophobicContact CD2-CG 3.98Å; K26-Y195 PolarHBondContact NZ-OH 3.41Å; I28-Y195 HydrophobicContact CD1-CD2 3.25Å; I28-Y195 HydrophobicContact CD1-CE2 3.29Å; I28-Y195 HydrophobicContact CD1-CG 4.43Å; H70-Y195 AromaticContact CE1-CD2 3.81Å; D191-Y195 WeakPolarHBondContact O-CB 3.45Å; D191-Y195 PolarHBondContact O-N 2.8Å; D192-Y195 PolarHBondContact O-N 3.02Å; Y195-W197 VanDerWaalsContact C-N 3.27Å; Y195-W197 PolarHBondContact O-N 3.5Å; Y195-L198 PolarHBondContact O-N 2.57Å; Y195-D199 HydrophobicContact CE1-CB 4.43Å; Y195-D199 HydrophobicContact CE2-CB 4.43Å; Y195-D199 VanDerWaalsContact CZ-OD2 3.26Å; Y195-D199 PolarHBondContact O-N 2.8Å; Y195-D199 PolarHBondContact OH-OD2 3.15Å
196E93Very high90.7Very high67 Ų6740.3 Ų40.331%0.31321%0.21SC..Hα-helixtrans-59-41.1179.5-173.361.6-145.800110.9R117 D192 F211R117-E196 PolarHBondContact NH2-O 3.21Å; D192-E196 WeakPolarHBondContact O-CB 3.22Å; D192-E196 PolarHBondContact O-N 2.66Å; E196-F211 HydrophobicContact CB-CD2 4.49Å; E196-F211 HydrophobicContact CB-CE1 4.19Å; E196-F211 HydrophobicContact CB-CE2 4.02Å; E196-F211 HydrophobicContact CB-CZ 3.86Å; E196-F211 HydrophobicContact CG-CD1 4.05Å; E196-F211 HydrophobicContact CG-CD2 3.64Å; E196-F211 HydrophobicContact CG-CE1 4.06Å; E196-F211 HydrophobicContact CG-CE2 3.65Å; E196-F211 HydrophobicContact CG-CG 3.84Å; E196-F211 HydrophobicContact CG-CZ 3.87Å
197W96.5Very high90.6Very high1 Ų144.8 Ų44.80%0.00423%0.231CC..Hα-helixtrans-68.7-32.8175-176.5-112.7000113.2L112 R117 C118 A152 G153 L154 I169 L188 D193 I194 Y195 A208 F211 L212L112-W197 HydrophobicContact CD1-CH2 4.11Å; R117-W197 HydrophobicContact CB-CD2 4.42Å; R117-W197 HydrophobicContact CB-CZ2 3.91Å; R117-W197 WeakPolarHBondContact CB-O 3.48Å; R117-W197 HydrophobicContact CG-CH2 4.16Å; R117-W197 HydrophobicContact CG-CZ2 3.97Å; R117-W197 PolarHBondContact NE-O 3.5Å; R117-W197 PolarHBondContact NH2-O 2.78Å; C118-W197 PolarHBondContact O-NE1 3.23Å; A152-W197 HydrophobicContact CB-CD2 4.41Å; A152-W197 HydrophobicContact CB-CZ2 4.43Å; G153-W197 WeakPolarHBondContact O-CZ2 3.39Å; G153-W197 PolarHBondContact O-NE1 3.38Å; L154-W197 HydrophobicContact CD2-CH2 4.27Å; L154-W197 HydrophobicContact CD2-CZ2 3.99Å; I169-W197 HydrophobicContact CD1-CH2 3.78Å; I169-W197 HydrophobicContact CD1-CZ2 3.47Å; I169-W197 VanDerWaalsContact CD1-CZ2 3.47Å; L188-W197 HydrophobicContact CD1-CB 4.06Å; L188-W197 HydrophobicContact CD1-CG 4.12Å; L188-W197 HydrophobicContact CD2-CB 4.14Å; L188-W197 HydrophobicContact CD2-CG 4.44Å; D193-W197 VanDerWaalsContact O-CB 3.26Å; D193-W197 WeakPolarHBondContact O-CB 3.27Å; D193-W197 PolarHBondContact O-N 3.23Å; I194-W197 PolarHBondContact O-N 3Å; Y195-W197 VanDerWaalsContact C-N 3.27Å; Y195-W197 PolarHBondContact O-N 3.5Å; W197-A208 HydrophobicContact CZ3-CB 4.33Å; W197-F211 HydrophobicContact CB-CE1 4.1Å; W197-F211 HydrophobicContact CE3-CD1 4.34Å; W197-L212 HydrophobicContact CD2-CD1 4.14Å; W197-L212 HydrophobicContact CE3-CB 4.17Å; W197-L212 HydrophobicContact CE3-CD1 3.83Å; W197-L212 HydrophobicContact CE3-CD2 4.43Å; W197-L212 HydrophobicContact CE3-CG 4.37Å; W197-L212 HydrophobicContact CH2-CD1 4.47Å; W197-L212 HydrophobicContact CH2-CD2 3.68Å; W197-L212 HydrophobicContact CH2-CG 4.46Å; W197-L212 HydrophobicContact CZ2-CD2 4.28Å; W197-L212 HydrophobicContact CZ3-CB 3.79Å; W197-L212 HydrophobicContact CZ3-CD1 4Å; W197-L212 HydrophobicContact CZ3-CD2 3.77Å; W197-L212 HydrophobicContact CZ3-CG 4.06Å
198L94.4Very high90.5Very high0 Ų044.7 Ų44.70%023%0.23CC..Hα-helixtrans-88.3-26.9-174.6-77.4176000115L57 H70 V119 I194 Y195 P200L57-L198 HydrophobicContact CB-CD1 4.12Å; L57-L198 HydrophobicContact CD2-CD1 3.49Å; L57-L198 VanDerWaalsContact CD2-CD1 3.49Å; L57-L198 HydrophobicContact CG-CD1 3.65Å; L57-L198 WeakPolarHBondContact O-CD2 3.46Å; H70-L198 VanDerWaalsContact CD2-CD1 3.43Å; H70-L198 WeakPolarHBondContact CD2-CD1 3.33Å; H70-L198 WeakPolarHBondContact NE2-CB 3.39Å; V119-L198 HydrophobicContact CG2-CD1 3.93Å; V119-L198 HydrophobicContact CG2-CD2 3.89Å; V119-L198 HydrophobicContact CG2-CG 3.78Å; I194-L198 HydrophobicContact CG2-CD1 3.77Å; I194-L198 WeakPolarHBondContact O-CB 3.42Å; I194-L198 WeakPolarHBondContact O-CG 3.49Å; I194-L198 PolarHBondContact O-N 2.85Å; Y195-L198 PolarHBondContact O-N 2.57Å; L198-P200 WeakPolarHBondContact O-CD 3.16Å
199D83Confident90.5Very high22 Ų2246.7 Ų46.712%0.11824%0.238CC..  trans-92.5100.5-170.3-162.1-14.7000112.1R117 Y195 A201 E202R117-D199 PolarHBondContact NH2-O 2.86Å; Y195-D199 HydrophobicContact CE1-CB 4.43Å; Y195-D199 HydrophobicContact CE2-CB 4.43Å; Y195-D199 VanDerWaalsContact CZ-OD2 3.26Å; Y195-D199 PolarHBondContact O-N 2.8Å; Y195-D199 PolarHBondContact OH-OD2 3.15Å; D199-A201 PolarHBondContact O-N 3.33Å; D199-A201 VanDerWaalsContact OD1-CB 3.31Å; D199-A201 WeakPolarHBondContact OD1-CB 3.41Å; D199-A201 PolarHBondContact OD1-N 2.96Å; D199-A201 VanDerWaalsContact OD1-N 3.11Å; D199-E202 HydrophobicContact CB-CG 4.23Å
200P73.3Confident90.7Very high26 Ų2649.1 Ų49.117%0.16925%0.247CC..THydrogen-bonded Turntrans-78.3-5.4-179.535.1-36.6000112.8F62 L198 E202F62-P200 HydrophobicContact CE2-CG 4.37Å; L198-P200 WeakPolarHBondContact O-CD 3.16Å; P200-E202 VanDerWaalsContact C-N 3.31Å
201A75.6Confident90.8Very high79 Ų7949.3 Ų49.365%0.65325%0.246SC*.THydrogen-bonded Turntrans-73.4-27.9174.300000111.9D199D199-A201 PolarHBondContact O-N 3.33Å; D199-A201 VanDerWaalsContact OD1-CB 3.31Å; D199-A201 WeakPolarHBondContact OD1-CB 3.41Å; D199-A201 PolarHBondContact OD1-N 2.96Å; D199-A201 VanDerWaalsContact OD1-N 3.11Å
202E76.5Confident90.9Very high120 Ų12047.3 Ų47.356%0.56124%0.236SC*.THydrogen-bonded Turntrans-87.6-23.5-176.6-59.9-60.3151.500112.7D199 P200D199-E202 HydrophobicContact CB-CG 4.23Å; P200-E202 VanDerWaalsContact C-N 3.31Å
203S82.8Confident91.2Very high6 Ų646.8 Ų46.84%0.04223%0.234CC..  trans-142131-17460.70000113.4R117R117-S203 PolarHBondContact NH2-OG 2.87Å
204N91.3Very high91.2Very high81 Ų8150.1 Ų50.143%0.43325%0.252SS..  trans-69.2165.4166.476.857000110.6K206 Q207 A208N204-K206 PolarHBondContact O-N 2.72Å; N204-K206 WeakPolarHBondContact OD1-CA 3.28Å; N204-K206 WeakPolarHBondContact OD1-CB 3.47Å; N204-K206 PolarHBondContact OD1-N 2.77Å; N204-Q207 VanDerWaalsContact CG-OE1 3.28Å; N204-Q207 PolarHBondContact ND2-OE1 3.22Å; N204-Q207 PolarHBondContact O-N 3.36Å; N204-Q207 PolarHBondContact OD1-N 2.6Å; N204-A208 PolarHBondContact O-N 3.24Å
205Y94.2Very high91.3Very high68 Ų6850.8 Ų50.827%0.26726%0.255SS..Hα-helixtrans-60-24.6-173.382.1-92.7000115L103 L112 Q113 Y209L103-Y205 HydrophobicContact CD2-CD2 4.04Å; L103-Y205 HydrophobicContact CD2-CE2 4.03Å; L112-Y205 WeakPolarHBondContact O-CB 3.49Å; Q113-Y205 HydrophobicContact CG-CD1 3.93Å; Q113-Y205 HydrophobicContact CG-CD2 3.94Å; Q113-Y205 HydrophobicContact CG-CE1 4.17Å; Q113-Y205 HydrophobicContact CG-CE2 4.19Å; Q113-Y205 HydrophobicContact CG-CG 3.82Å; Y205-Y209 WeakPolarHBondContact O-CB 3.49Å; Y205-Y209 PolarHBondContact O-N 3.44Å
206K95.3Very high91.4Very high112 Ų11249.1 Ų49.149%0.48725%0.249SC..Hα-helixtrans-77.5-44.4174.7-63.2-178177.6-1790111.1N204 A208 Y209 E210N204-K206 PolarHBondContact O-N 2.72Å; N204-K206 WeakPolarHBondContact OD1-CA 3.28Å; N204-K206 WeakPolarHBondContact OD1-CB 3.47Å; N204-K206 PolarHBondContact OD1-N 2.77Å; K206-A208 VanDerWaalsContact C-N 3.33Å; K206-A208 PolarHBondContact O-N 3.07Å; K206-Y209 WeakPolarHBondContact O-CB 3.48Å; K206-Y209 PolarHBondContact O-N 3.35Å; K206-Y209 VanDerWaalsContact O-N 3.13Å; K206-E210 WeakPolarHBondContact O-CG 3.41Å; K206-E210 PolarHBondContact O-N 2.82Å
207Q95.5Very high91.5Very high93 Ų9351.2 Ų51.244%0.43526%0.259SS..Hα-helixtrans-61-43.8175.8-69.1170.3-58.900111N204 Y209 E210 F211N204-Q207 VanDerWaalsContact CG-OE1 3.28Å; N204-Q207 PolarHBondContact ND2-OE1 3.22Å; N204-Q207 PolarHBondContact O-N 3.36Å; N204-Q207 PolarHBondContact OD1-N 2.6Å; Q207-Y209 VanDerWaalsContact C-N 3.28Å; Q207-Y209 PolarHBondContact O-N 3.12Å; Q207-E210 PolarHBondContact O-N 3.32Å; Q207-F211 WeakPolarHBondContact O-CB 3.44Å; Q207-F211 PolarHBondContact O-N 2.93Å
208A96Very high91.4Very high1 Ų157.2 Ų57.21%0.00829%0.291CS..Hα-helixtrans-60.9-37.6174.900000112.4L112 W197 N204 K206 L212L112-A208 HydrophobicContact CD1-CB 4.42Å; W197-A208 HydrophobicContact CZ3-CB 4.33Å; N204-A208 PolarHBondContact O-N 3.24Å; K206-A208 VanDerWaalsContact C-N 3.33Å; K206-A208 PolarHBondContact O-N 3.07Å; A208-L212 WeakPolarHBondContact O-CB 3.25Å; A208-L212 PolarHBondContact O-N 3Å; A208-L212 VanDerWaalsContact O-N 3.11Å
209Y97Very high91.4Very high48 Ų4857.6 Ų57.619%0.18829%0.293CS..Hα-helixtrans-68.1-42.9175.6178.7-102.3000112.8I99 L102 L103 L112 Y205 K206 Q207 L212 T213I99-Y209 HydrophobicContact CG1-CE2 4.33Å; I99-Y209 VanDerWaalsContact O-CE2 3.29Å; I99-Y209 WeakPolarHBondContact O-CE2 3.49Å; I99-Y209 PolarHBondContact O-OH 2.8Å; L102-Y209 HydrophobicContact CB-CD2 4.15Å; L102-Y209 HydrophobicContact CB-CE2 4.01Å; L102-Y209 HydrophobicContact CD1-CD2 4.16Å; L102-Y209 HydrophobicContact CD1-CE2 4.24Å; L102-Y209 HydrophobicContact CG-CE2 4.49Å; L103-Y209 HydrophobicContact CD1-CD1 3.6Å; L103-Y209 HydrophobicContact CD1-CD2 4.4Å; L103-Y209 HydrophobicContact CD1-CE1 3.77Å; L103-Y209 HydrophobicContact CD1-CG 3.94Å; L103-Y209 HydrophobicContact CD2-CD2 4.45Å; L103-Y209 HydrophobicContact CD2-CG 4.32Å; L103-Y209 HydrophobicContact CG-CD1 4.19Å; L103-Y209 HydrophobicContact CG-CD2 4.09Å; L103-Y209 HydrophobicContact CG-CE1 4.33Å; L103-Y209 HydrophobicContact CG-CE2 4.22Å; L103-Y209 HydrophobicContact CG-CG 4.07Å; L112-Y209 HydrophobicContact CD2-CD2 4.43Å; Y205-Y209 WeakPolarHBondContact O-CB 3.49Å; Y205-Y209 PolarHBondContact O-N 3.44Å; K206-Y209 WeakPolarHBondContact O-CB 3.48Å; K206-Y209 PolarHBondContact O-N 3.35Å; K206-Y209 VanDerWaalsContact O-N 3.13Å; Q207-Y209 VanDerWaalsContact C-N 3.28Å; Q207-Y209 PolarHBondContact O-N 3.12Å; Y209-L212 PolarHBondContact O-N 2.81Å; Y209-T213 WeakPolarHBondContact O-CB 3.38Å; Y209-T213 PolarHBondContact O-N 3.48Å; Y209-T213 PolarHBondContact O-OG1 3.02Å
210E96.5Very high91.9Very high111 Ų11160 Ų6052%0.51931%0.306SS..Hα-helixtrans-61.1-52.1175.8-74.1164.9-172.400110.5K206 Q207 L212 T213 D214K206-E210 WeakPolarHBondContact O-CG 3.41Å; K206-E210 PolarHBondContact O-N 2.82Å; Q207-E210 PolarHBondContact O-N 3.32Å; E210-L212 VanDerWaalsContact C-N 3.33Å; E210-L212 PolarHBondContact O-N 3.03Å; E210-T213 WeakPolarHBondContact O-CB 3.44Å; E210-T213 PolarHBondContact O-N 3.18Å; E210-D214 PolarHBondContact O-N 2.91Å
211F96.2Very high92.6Very high46 Ų4666 Ų6620%0.20234%0.337CS..Hα-helixtrans-50.2-51.9174164.9-101.3000112D193 E196 W197 Q207 T213 D214 L215D193-F211 HydrophobicContact CB-CZ 4.23Å; E196-F211 HydrophobicContact CB-CD2 4.49Å; E196-F211 HydrophobicContact CB-CE1 4.19Å; E196-F211 HydrophobicContact CB-CE2 4.02Å; E196-F211 HydrophobicContact CB-CZ 3.86Å; E196-F211 HydrophobicContact CG-CD1 4.05Å; E196-F211 HydrophobicContact CG-CD2 3.64Å; E196-F211 HydrophobicContact CG-CE1 4.06Å; E196-F211 HydrophobicContact CG-CE2 3.65Å; E196-F211 HydrophobicContact CG-CG 3.84Å; E196-F211 HydrophobicContact CG-CZ 3.87Å; W197-F211 HydrophobicContact CB-CE1 4.1Å; W197-F211 HydrophobicContact CE3-CD1 4.34Å; Q207-F211 WeakPolarHBondContact O-CB 3.44Å; Q207-F211 PolarHBondContact O-N 2.93Å; F211-T213 VanDerWaalsContact C-N 3.27Å; F211-T213 PolarHBondContact O-N 3.02Å; F211-D214 PolarHBondContact O-N 2.98Å; F211-L215 HydrophobicContact CE1-CD1 4.22Å; F211-L215 HydrophobicContact CE2-CD1 4.36Å; F211-L215 HydrophobicContact CZ-CD1 3.71Å; F211-L215 WeakPolarHBondContact O-CB 3.38Å; F211-L215 PolarHBondContact O-N 2.8Å
212L97.1Very high93.5Very high0 Ų063.2 Ų63.20%031%0.311CS..Hα-helixtrans-65.1-34.1-177.9-16673.5000112.2I99 L102 A152 I169 V186 L188 W197 A208 Y209 E210 A216I99-L212 HydrophobicContact CD1-CB 4.27Å; I99-L212 HydrophobicContact CD1-CD2 3.88Å; I99-L212 HydrophobicContact CD1-CG 3.82Å; I99-L212 HydrophobicContact CG1-CD2 4.21Å; L102-L212 HydrophobicContact CD1-CD2 4.26Å; A152-L212 HydrophobicContact CB-CD1 3.62Å; A152-L212 HydrophobicContact CB-CD2 4.45Å; I169-L212 HydrophobicContact CB-CD2 4.46Å; I169-L212 HydrophobicContact CD1-CD2 3.51Å; I169-L212 HydrophobicContact CG2-CD2 3.92Å; V186-L212 HydrophobicContact CB-CD1 4.47Å; V186-L212 HydrophobicContact CG1-CD1 3.56Å; V186-L212 HydrophobicContact CG1-CG 4.03Å; L188-L212 HydrophobicContact CD2-CD1 4.45Å; W197-L212 HydrophobicContact CD2-CD1 4.14Å; W197-L212 HydrophobicContact CE3-CB 4.17Å; W197-L212 HydrophobicContact CE3-CD1 3.83Å; W197-L212 HydrophobicContact CE3-CD2 4.43Å; W197-L212 HydrophobicContact CE3-CG 4.37Å; W197-L212 HydrophobicContact CH2-CD1 4.47Å; W197-L212 HydrophobicContact CH2-CD2 3.68Å; W197-L212 HydrophobicContact CH2-CG 4.46Å; W197-L212 HydrophobicContact CZ2-CD2 4.28Å; W197-L212 HydrophobicContact CZ3-CB 3.79Å; W197-L212 HydrophobicContact CZ3-CD1 4Å; W197-L212 HydrophobicContact CZ3-CD2 3.77Å; W197-L212 HydrophobicContact CZ3-CG 4.06Å; A208-L212 WeakPolarHBondContact O-CB 3.25Å; A208-L212 PolarHBondContact O-N 3Å; A208-L212 VanDerWaalsContact O-N 3.11Å; Y209-L212 PolarHBondContact O-N 2.81Å; E210-L212 VanDerWaalsContact C-N 3.33Å; E210-L212 PolarHBondContact O-N 3.03Å; L212-A216 WeakPolarHBondContact O-CB 3.27Å; L212-A216 PolarHBondContact O-N 3.3Å
213T97.2Very high94.3Very high31 Ų3160.3 Ų60.319%0.1930%0.304CS..Hα-helixtrans-69.8-43.6178.1-60.10000110.9Y209 E210 F211 A216 H217Y209-T213 WeakPolarHBondContact O-CB 3.38Å; Y209-T213 PolarHBondContact O-N 3.48Å; Y209-T213 PolarHBondContact O-OG1 3.02Å; E210-T213 WeakPolarHBondContact O-CB 3.44Å; E210-T213 PolarHBondContact O-N 3.18Å; F211-T213 VanDerWaalsContact C-N 3.27Å; F211-T213 PolarHBondContact O-N 3.02Å; T213-A216 PolarHBondContact O-N 2.99Å; T213-H217 PolarHBondContact O-N 3.31Å; T213-H217 PolarHBondContact O-ND1 2.67Å; T213-H217 VanDerWaalsContact O-ND1 3.12Å
214D96.3Very high95Very high99 Ų9960.7 Ų60.753%0.52931%0.306SS..Hα-helixtrans-65-43.1176.7-71.8-16.3000111.7E210 F211 A216 H217 N218E210-D214 PolarHBondContact O-N 2.91Å; F211-D214 PolarHBondContact O-N 2.98Å; D214-A216 VanDerWaalsContact C-N 3.35Å; D214-A216 PolarHBondContact O-N 3.49Å; D214-H217 PolarHBondContact O-N 2.98Å; D214-N218 PolarHBondContact O-ND2 3.18Å
215L96Very high95.2Very high19 Ų1959.7 Ų59.710%0.09930%0.3CS..Hα-helixtrans-59-47.2172-179.7152.6000110.7V186 I187 L188 D193 F211 H217 N218 L219V186-L215 HydrophobicContact CG1-CD2 3.58Å; I187-L215 WeakPolarHBondContact O-CD2 3.43Å; L188-L215 HydrophobicContact CD2-CD1 3.87Å; D193-L215 HydrophobicContact CB-CD1 3.79Å; F211-L215 HydrophobicContact CE1-CD1 4.22Å; F211-L215 HydrophobicContact CE2-CD1 4.36Å; F211-L215 HydrophobicContact CZ-CD1 3.71Å; F211-L215 WeakPolarHBondContact O-CB 3.38Å; F211-L215 PolarHBondContact O-N 2.8Å; L215-H217 PolarHBondContact O-N 3.29Å; L215-N218 PolarHBondContact O-N 2.97Å; L215-L219 HydrophobicContact CD2-CD1 4.49Å; L215-L219 HydrophobicContact CD2-CD2 3.83Å; L215-L219 HydrophobicContact CD2-CG 4.35Å
216A96.7Very high95.3Very high2 Ų258.7 Ų58.72%0.01730%0.297CS..Hα-helixtrans-61.7-28.5179.500000113.5I99 T171 K174 V186 L212 T213 D214 N218 L219I99-A216 HydrophobicContact CD1-CB 3.86Å; T171-A216 HydrophobicContact CG2-CB 4.19Å; K174-A216 VanDerWaalsContact CD-O 3.29Å; K174-A216 WeakPolarHBondContact CD-O 3.4Å; K174-A216 WeakPolarHBondContact CE-O 3.35Å; V186-A216 HydrophobicContact CG1-CB 4.5Å; V186-A216 HydrophobicContact CG2-CB 4.36Å; L212-A216 WeakPolarHBondContact O-CB 3.27Å; L212-A216 PolarHBondContact O-N 3.3Å; T213-A216 PolarHBondContact O-N 2.99Å; D214-A216 VanDerWaalsContact C-N 3.35Å; D214-A216 PolarHBondContact O-N 3.49Å; A216-N218 VanDerWaalsContact C-N 3.26Å; A216-N218 PolarHBondContact O-N 3.43Å; A216-L219 HydrophobicContact CB-CD1 4.5Å
217H94.8Very high95.3Very high111 Ų11154.9 Ų54.951%0.51428%0.28SS..Hα-helixtrans-69.7-20.9173.6-71.2135.1000113.5K174 T213 D214 L215K174-H217 VanDerWaalsContact CE-O 3.27Å; K174-H217 WeakPolarHBondContact CE-O 3.36Å; K174-H217 PolarHBondContact NZ-O 2.58Å; T213-H217 PolarHBondContact O-N 3.31Å; T213-H217 PolarHBondContact O-ND1 2.67Å; T213-H217 VanDerWaalsContact O-ND1 3.12Å; D214-H217 PolarHBondContact O-N 2.98Å; L215-H217 PolarHBondContact O-N 3.29Å
218N93.9Very high95.4Very high126 Ų12650.8 Ų50.867%0.67426%0.261SS*.THydrogen-bonded Turntrans-111.418.8-173.3-65.9-66.6000114.1D214 L215 A216 D220D214-N218 PolarHBondContact O-ND2 3.18Å; L215-N218 PolarHBondContact O-N 2.97Å; A216-N218 VanDerWaalsContact C-N 3.26Å; A216-N218 PolarHBondContact O-N 3.43Å; N218-D220 PolarHBondContact O-N 3.09Å
219L94.6Very high95.4Very high8 Ų850.7 Ų50.74%0.04226%0.261CS..G310 helixtrans-78.29.7-179-66.6177.5000115.3T171 K174 M184 V186 I187 L215 A216 N221T171-L219 HydrophobicContact CG2-CD1 3.97Å; K174-L219 HydrophobicContact CD-CB 3.98Å; M184-L219 HydrophobicContact CE-CB 4.08Å; M184-L219 HydrophobicContact CE-CD1 4.01Å; V186-L219 HydrophobicContact CG1-CD1 4.4Å; I187-L219 WeakPolarHBondContact O-CD2 3.38Å; L215-L219 HydrophobicContact CD2-CD1 4.49Å; L215-L219 HydrophobicContact CD2-CD2 3.83Å; L215-L219 HydrophobicContact CD2-CG 4.35Å; A216-L219 HydrophobicContact CB-CD1 4.5Å; L219-N221 VanDerWaalsContact C-N 3.27Å; L219-N221 PolarHBondContact O-N 2.8Å
220D92.6Very high95.4Very high74 Ų7449.4 Ų49.440%0.39626%0.258SS..G310 helixtrans-65-30.3-176.5-63.6-85.6000113K174 N218K174-D220 IonicContact NZ-OD1 3.65Å; K174-D220 IonicContact NZ-OD2 3.56Å; K174-D220 PolarHBondContact NZ-OD2 3.5Å; N218-D220 PolarHBondContact O-N 3.09Å
221N89.7Confident95.3Very high152 Ų15247 Ų4781%0.81325%0.253SS*.G310 helixtrans-117.227.5-177.7-59.7-45.9000113.2L219L219-N221 VanDerWaalsContact C-N 3.27Å; L219-N221 PolarHBondContact O-N 2.8Å
222V92.8Very high95.3Very high20 Ų2049.2 Ų49.212%0.12126%0.264CS..  trans-56.5142.8175.8680000110.5I187 D189 V224I187-V222 HydrophobicContact CB-CG2 3.91Å; I187-V222 HydrophobicContact CD1-CG1 4.37Å; I187-V222 HydrophobicContact CD1-CG2 4.21Å; I187-V222 HydrophobicContact CG2-CG2 3.51Å; D189-V222 HydrophobicContact CB-CG2 4.24Å; D189-V222 VanDerWaalsContact OD1-CG2 3.26Å; D189-V222 WeakPolarHBondContact OD1-CG2 3.1Å; V222-V224 HydrophobicContact CG1-CB 4.14Å; V222-V224 HydrophobicContact CG1-CG2 4.08Å; V222-V224 HydrophobicContact CG2-CG2 4.03Å; V222-V224 PolarHBondContact O-N 3.05Å
223S94.2Very high95.3Very high59 Ų5949.2 Ų49.241%0.41326%0.264SS..SBendtrans-75.754.5-171.9-59.90000113.1S143 D189S143-S223 PolarHBondContact N-O 3.27Å; S143-S223 PolarHBondContact OG-O 3.14Å; D189-S223 WeakPolarHBondContact OD1-CB 3.41Å; D189-S223 PolarHBondContact OD1-N 3.45Å; D189-S223 PolarHBondContact OD1-OG 2.89Å; D189-S223 PolarHBondContact OD2-OG 3.1Å
224V96.2Very high95.2Very high13 Ų1351.6 Ų51.68%0.07928%0.276CS..EExtended strand (participates in β ladder)trans-122142.3-173.8172.50000110.4F140 C141 L149 I176 M177 I187 V222F140-V224 HydrophobicContact CB-CG1 4.03Å; F140-V224 HydrophobicContact CD1-CG1 4.29Å; C141-V224 CarbonylContact O-C 3.22Å; C141-V224 VanDerWaalsContact O-CA 3.32Å; C141-V224 WeakPolarHBondContact O-CA 3.27Å; C141-V224 WeakPolarHBondContact O-CG1 3.47Å; L149-V224 HydrophobicContact CD1-CG2 3.67Å; I176-V224 HydrophobicContact CD1-CG1 4.24Å; I176-V224 WeakPolarHBondContact CD1-O 3.36Å; M177-V224 HydrophobicContact CE-CB 4.39Å; M177-V224 HydrophobicContact CE-CG1 3.76Å; I187-V224 HydrophobicContact CD1-CG2 4.15Å; V222-V224 HydrophobicContact CG1-CB 4.14Å; V222-V224 HydrophobicContact CG1-CG2 4.08Å; V222-V224 HydrophobicContact CG2-CG2 4.03Å; V222-V224 PolarHBondContact O-N 3.05Å
225I96.6Very high95.3Very high60 Ų6051 Ų5131%0.30827%0.273SS..EExtended strand (participates in β ladder)trans-108.5160.4169.759.9171.9000110.4F140 C141 Y227F140-I225 WeakPolarHBondContact CA-O 3.38Å; C141-I225 PolarHBondContact N-O 3.05Å; C141-I225 PolarHBondContact O-N 2.95Å; C141-I225 VanDerWaalsContact SG-CG1 3.59Å; I225-Y227 HydrophobicContact CD1-CD1 4.46Å; I225-Y227 HydrophobicContact CD1-CE1 4.18Å
226K96Very high95.2Very high48 Ų4853 Ų5321%0.20929%0.289CS..EExtended strand (participates in β ladder)trans-134147.8173.578-177.7176.8-173.40111.4F138 Y139 F140 I176 D179 V180 Y294F138-K226 HydrophobicContact CD1-CG 4.5Å; Y139-K226 VanDerWaalsContact O-CA 3.28Å; Y139-K226 WeakPolarHBondContact O-CA 3.27Å; F140-K226 HydrophobicContact CD1-CB 3.5Å; F140-K226 VanDerWaalsContact CD1-CB 3.5Å; F140-K226 HydrophobicContact CE1-CB 3.41Å; F140-K226 VanDerWaalsContact CE1-CB 3.41Å; F140-K226 HydrophobicContact CE1-CD 3.75Å; F140-K226 HydrophobicContact CE1-CG 4.18Å; F140-K226 HydrophobicContact CG-CB 4.24Å; F140-K226 HydrophobicContact CZ-CB 4.09Å; F140-K226 HydrophobicContact CZ-CD 4.18Å; I176-K226 HydrophobicContact CB-CD 4.12Å; I176-K226 HydrophobicContact CD1-CB 4.14Å; I176-K226 HydrophobicContact CD1-CD 4.46Å; I176-K226 HydrophobicContact CD1-CG 4.29Å; I176-K226 WeakPolarHBondContact O-CD 3.4Å; I176-K226 WeakPolarHBondContact O-CE 3.48Å; I176-K226 PolarHBondContact O-NZ 3.39Å; D179-K226 VanDerWaalsContact CG-NZ 3.27Å; D179-K226 IonicContact OD1-NZ 3.1Å; D179-K226 PolarHBondContact OD1-NZ 3.18Å; D179-K226 IonicContact OD2-NZ 3.65Å; D179-K226 PolarHBondContact OD2-NZ 3.14Å; V180-K226 HydrophobicContact CG2-CD 4.38Å; K226-Y294 PolarHBondContact O-OH 3.01Å
227Y96.4Very high95.2Very high31 Ų3158.3 Ų58.312%0.12232%0.32CS..EExtended strand (participates in β ladder)trans-154.2154.9170.247.6-97.4000111.3F138 Y139 I225 V229 I244 P246F138-Y227 WeakPolarHBondContact CA-O 3.26Å; Y139-Y227 HydrophobicContact CD1-CE1 4.35Å; Y139-Y227 AromaticContact CD1-CE2 3.96Å; Y139-Y227 HydrophobicContact CD1-CE2 3.96Å; Y139-Y227 AromaticContact CD1-CZ 3.62Å; Y139-Y227 VanDerWaalsContact CD1-OH 3.27Å; Y139-Y227 WeakPolarHBondContact CD1-OH 3.04Å; Y139-Y227 HydrophobicContact CG-CE2 4.49Å; Y139-Y227 PolarHBondContact N-O 3.39Å; Y139-Y227 PolarHBondContact O-N 3.15Å; Y139-Y227 VanDerWaalsContact O-N 3.15Å; I225-Y227 HydrophobicContact CD1-CD1 4.46Å; I225-Y227 HydrophobicContact CD1-CE1 4.18Å; Y227-V229 HydrophobicContact CD2-CG1 3.88Å; Y227-V229 HydrophobicContact CE2-CG1 3.85Å; Y227-I244 VanDerWaalsContact CE2-O 3.29Å; Y227-I244 WeakPolarHBondContact CE2-O 3.43Å; Y227-I244 PolarHBondContact OH-O 3.06Å; Y227-P246 HydrophobicContact CD2-CB 3.78Å; Y227-P246 HydrophobicContact CE2-CB 4.34Å; Y227-P246 HydrophobicContact CG-CB 4.2Å
228P96.5Very high95.4Very high7 Ų755.1 Ų55.15%0.04530%0.304CS..EExtended strand (participates in β ladder)trans-71.4142.7177.929.5-34.5000111.3Q136 F138 P246 I247Q136-P228 HydrophobicContact CG-CB 4.26Å; F138-P228 HydrophobicContact CD1-CB 4.38Å; F138-P228 HydrophobicContact CE1-CB 4.01Å; F138-P228 HydrophobicContact CE1-CG 4.4Å; F138-P228 HydrophobicContact CZ-CB 4.15Å; P228-P246 WeakPolarHBondContact O-CA 3.31Å; P228-I247 HydrophobicContact CB-CD1 3.83Å; P228-I247 HydrophobicContact CB-CG1 3.92Å; P228-I247 HydrophobicContact CG-CD1 4.11Å; P228-I247 HydrophobicContact CG-CG1 3.81Å; P228-I247 PolarHBondContact O-N 3.26Å
229V97.1Very high95.5Very high0 Ų052.3 Ų52.30%029%0.289CS..  trans-123.3177179.2-59.80000112.9Y126 Q136 P137 Y139 Y227 V233 C243 K245Y126-V229 HydrophobicContact CD1-CG2 4Å; Y126-V229 HydrophobicContact CE1-CG2 4.07Å; Q136-V229 PolarHBondContact NE2-O 2.84Å; P137-V229 HydrophobicContact CB-CG2 3.78Å; P137-V229 HydrophobicContact CG-CG2 3.93Å; P137-V229 PolarHBondContact O-N 2.87Å; Y139-V229 VanDerWaalsContact CB-CG1 3.49Å; Y227-V229 HydrophobicContact CD2-CG1 3.88Å; Y227-V229 HydrophobicContact CE2-CG1 3.85Å; V229-V233 HydrophobicContact CG2-CG1 4.41Å; V229-C243 WeakPolarHBondContact CB-O 3.14Å; V229-K245 WeakPolarHBondContact CG1-O 3.44Å
230T95.6Very high95.7Very high20 Ų2056.7 Ų56.712%0.12331%0.309CS..  trans-60.4142179.5-179.60000112P137 Q232 V233 Y238P137-T230 WeakPolarHBondContact CG-O 3.37Å; T230-Q232 HydrophobicContact CG2-CB 4.15Å; T230-Q232 PolarHBondContact O-N 3.4Å; T230-Q232 WeakPolarHBondContact OG1-CG 3.33Å; T230-Q232 PolarHBondContact OG1-N 3.32Å; T230-V233 VanDerWaalsContact O-CG1 3.31Å; T230-V233 WeakPolarHBondContact O-CG1 3.06Å; T230-Y238 HydrophobicContact CG2-CE1 4.49Å
231S95Very high95.9Very high60 Ų6055.7 Ų55.742%0.4231%0.307SS..G310 helixtrans-71.4-8.2173.956.10000113.3V233 N234S231-V233 PolarHBondContact O-N 2.99Å; S231-N234 VanDerWaalsContact O-CB 3.23Å; S231-N234 WeakPolarHBondContact O-CB 3.47Å; S231-N234 PolarHBondContact O-N 3.38Å; S231-N234 VanDerWaalsContact O-N 3.12Å; S231-N234 PolarHBondContact O-ND2 2.98Å
232Q96.4Very high96.3Very high93 Ų9351.1 Ų51.144%0.43528%0.283SS..G310 helixtrans-63.1-26.7177.2-63.2-173.34600112T230 N234 N235 Y238T230-Q232 HydrophobicContact CG2-CB 4.15Å; T230-Q232 PolarHBondContact O-N 3.4Å; T230-Q232 WeakPolarHBondContact OG1-CG 3.33Å; T230-Q232 PolarHBondContact OG1-N 3.32Å; Q232-N234 PolarHBondContact O-N 2.93Å; Q232-N235 PolarHBondContact O-N 3.24Å; Q232-Y238 HydrophobicContact CB-CD1 3.46Å; Q232-Y238 VanDerWaalsContact CB-CD1 3.46Å; Q232-Y238 HydrophobicContact CB-CD2 4.31Å; Q232-Y238 HydrophobicContact CB-CE1 3.42Å; Q232-Y238 VanDerWaalsContact CB-CE1 3.42Å; Q232-Y238 HydrophobicContact CB-CE2 4.29Å; Q232-Y238 HydrophobicContact CB-CG 3.92Å; Q232-Y238 HydrophobicContact CG-CE1 4.38Å; Q232-Y238 PolarHBondContact OE1-OH 3.09Å
233V97Very high96.5Very high0 Ų050.1 Ų50.10%028%0.277CS..G310 helixtrans-57.6-20.8173.576.70000112.9R4 N47 Y126 W128 P137 V229 T230 S231 N235R4-V233 PolarHBondContact NH1-O 2.9Å; N47-V233 PolarHBondContact ND2-O 3.24Å; N47-V233 VanDerWaalsContact OD1-CG2 3.26Å; N47-V233 WeakPolarHBondContact OD1-CG2 3.45Å; Y126-V233 HydrophobicContact CD1-CG2 4.01Å; Y126-V233 HydrophobicContact CD2-CG2 4.24Å; Y126-V233 HydrophobicContact CE1-CG2 3.84Å; Y126-V233 HydrophobicContact CE2-CG2 4.06Å; Y126-V233 HydrophobicContact CG-CG2 4.2Å; W128-V233 HydrophobicContact CZ2-CG1 4.03Å; P137-V233 HydrophobicContact CB-CG1 3.61Å; P137-V233 HydrophobicContact CG-CG1 3.71Å; V229-V233 HydrophobicContact CG2-CG1 4.41Å; T230-V233 VanDerWaalsContact O-CG1 3.31Å; T230-V233 WeakPolarHBondContact O-CG1 3.06Å; S231-V233 PolarHBondContact O-N 2.99Å; V233-N235 PolarHBondContact O-N 2.81Å
234N95.6Very high96.7Very high81 Ų8148.8 Ų48.843%0.43327%0.265SS..G310 helixtrans-57.3-35.4175.2-65.4-7.6000112W128 S231 Q232 S236W128-N234 PolarHBondContact NE1-OD1 2.85Å; S231-N234 VanDerWaalsContact O-CB 3.23Å; S231-N234 WeakPolarHBondContact O-CB 3.47Å; S231-N234 PolarHBondContact O-N 3.38Å; S231-N234 VanDerWaalsContact O-N 3.12Å; S231-N234 PolarHBondContact O-ND2 2.98Å; Q232-N234 PolarHBondContact O-N 2.93Å; N234-S236 PolarHBondContact O-N 3.14Å
235N96.8Very high96.7Very high87 Ų8754.1 Ų54.147%0.46529%0.287SS..SBendtrans-80.8114.6171.7179.69.3000109.2N47 Q232 V233 T237 Y238N47-N235 PolarHBondContact ND2-O 2.98Å; Q232-N235 PolarHBondContact O-N 3.24Å; V233-N235 PolarHBondContact O-N 2.81Å; N235-T237 PolarHBondContact ND2-OG1 2.73Å; N235-T237 PolarHBondContact O-N 3.32Å; N235-T237 VanDerWaalsContact O-N 3.15Å; N235-T237 PolarHBondContact OD1-N 3.23Å; N235-T237 VanDerWaalsContact OD1-N 3.11Å; N235-T237 PolarHBondContact OD1-OG1 2.95Å; N235-Y238 WeakPolarHBondContact O-CB 3.16Å; N235-Y238 PolarHBondContact O-N 2.88Å
236S95.1Very high96.7Very high62 Ų6255 Ų5543%0.43430%0.296SS..THydrogen-bonded Turntrans-63.7-17-179.552.70000114.3S49 N234S49-S236 WeakPolarHBondContact OG-CB 3.38Å; N234-S236 PolarHBondContact O-N 3.14Å
237T96.5Very high96.5Very high112 Ų11253.4 Ų53.469%0.68729%0.29SS*.THydrogen-bonded Turntrans-86.4-11.2176.169.80000113.2N235 N239N235-T237 PolarHBondContact ND2-OG1 2.73Å; N235-T237 PolarHBondContact O-N 3.32Å; N235-T237 VanDerWaalsContact O-N 3.15Å; N235-T237 PolarHBondContact OD1-N 3.23Å; N235-T237 VanDerWaalsContact OD1-N 3.11Å; N235-T237 PolarHBondContact OD1-OG1 2.95Å; T237-N239 PolarHBondContact O-N 3.35Å
238Y98Very high95.8Very high45 Ų4554.8 Ų54.818%0.17630%0.304CS..  trans-77.7114.9177-174.6-104.8000110.2N47 T230 Q232 N235 E240 N242 C243N47-Y238 WeakPolarHBondContact CB-O 3.45Å; N47-Y238 PolarHBondContact ND2-O 3.25Å; T230-Y238 HydrophobicContact CG2-CE1 4.49Å; Q232-Y238 HydrophobicContact CB-CD1 3.46Å; Q232-Y238 VanDerWaalsContact CB-CD1 3.46Å; Q232-Y238 HydrophobicContact CB-CD2 4.31Å; Q232-Y238 HydrophobicContact CB-CE1 3.42Å; Q232-Y238 VanDerWaalsContact CB-CE1 3.42Å; Q232-Y238 HydrophobicContact CB-CE2 4.29Å; Q232-Y238 HydrophobicContact CB-CG 3.92Å; Q232-Y238 HydrophobicContact CG-CE1 4.38Å; Q232-Y238 PolarHBondContact OE1-OH 3.09Å; N235-Y238 WeakPolarHBondContact O-CB 3.16Å; N235-Y238 PolarHBondContact O-N 2.88Å; Y238-E240 HydrophobicContact CD2-CG 4.24Å; Y238-E240 HydrophobicContact CE1-CB 3.87Å; Y238-E240 HydrophobicContact CE1-CG 4.16Å; Y238-E240 HydrophobicContact CE2-CB 4.14Å; Y238-E240 HydrophobicContact CE2-CG 3.49Å; Y238-E240 VanDerWaalsContact CE2-CG 3.49Å; Y238-E240 VanDerWaalsContact CZ-CG 3.45Å; Y238-E240 WeakPolarHBondContact OH-CB 3.42Å; Y238-N242 WeakPolarHBondContact CE1-OD1 3.49Å; Y238-N242 PolarHBondContact OH-ND2 3.12Å; Y238-N242 PolarHBondContact OH-OD1 3.3Å; Y238-C243 WeakPolarHBondContact CD1-SG 3.36Å; Y238-C243 WeakPolarHBondContact CE1-SG 3.26Å
239N97.7Very high94.4Very high67 Ų6760.8 Ų60.836%0.35833%0.332SS..  trans-133.664.2-171.6-175.330.3000111.8S45 Y46 T237S45-N239 WeakPolarHBondContact CA-OD1 3.08Å; S45-N239 PolarHBondContact OG-OD1 3.46Å; Y46-N239 PolarHBondContact N-OD1 2.91Å; T237-N239 PolarHBondContact O-N 3.35Å
240E98.1Very high92.7Very high99 Ų9966.9 Ų66.946%0.46336%0.36SS..  trans-112153.1-178.7-66.9-61.4153.100111.5Y238 N242 C243Y238-E240 HydrophobicContact CD2-CG 4.24Å; Y238-E240 HydrophobicContact CE1-CB 3.87Å; Y238-E240 HydrophobicContact CE1-CG 4.16Å; Y238-E240 HydrophobicContact CE2-CB 4.14Å; Y238-E240 HydrophobicContact CE2-CG 3.49Å; Y238-E240 VanDerWaalsContact CE2-CG 3.49Å; Y238-E240 VanDerWaalsContact CZ-CG 3.45Å; Y238-E240 WeakPolarHBondContact OH-CB 3.42Å; E240-N242 WeakPolarHBondContact CB-OD1 3.08Å; E240-N242 PolarHBondContact O-N 3.04Å; E240-C243 VanDerWaalsContact O-CB 3.27Å; E240-C243 WeakPolarHBondContact O-CB 3.49Å; E240-C243 PolarHBondContact O-N 3.05Å; E240-C243 PolarHBondContact O-SG 3.48Å
241P97.7Very high91.3Very high54 Ų5470.5 Ų70.535%0.35138%0.376SS..G310 helixtrans-58.8-22179.5-2634.2000114.9Y46 C243 I244Y46-P241 HydrophobicContact CE1-CB 4.32Å; Y46-P241 HydrophobicContact CE2-CB 4.18Å; Y46-P241 HydrophobicContact CE2-CG 3.84Å; P241-C243 PolarHBondContact O-N 3.26Å; P241-I244 WeakPolarHBondContact O-CG1 3.43Å
242N96.8Very high89.9Confident55 Ų5570.7 Ų70.729%0.29437%0.37SS..G310 helixtrans-72.9-10.3176.570.5-18.8000113.5Y238 E240 I244 K245Y238-N242 WeakPolarHBondContact CE1-OD1 3.49Å; Y238-N242 PolarHBondContact OH-ND2 3.12Å; Y238-N242 PolarHBondContact OH-OD1 3.3Å; E240-N242 WeakPolarHBondContact CB-OD1 3.08Å; E240-N242 PolarHBondContact O-N 3.04Å; N242-I244 PolarHBondContact O-N 2.98Å; N242-K245 PolarHBondContact O-N 3.15Å
243C97.9Very high88.2Confident0 Ų071.9 Ų71.90%038%0.375CS..G310 helixtrans-57-37174.4-74.40000112Y126 V229 Y238 E240 P241Y126-C243 WeakPolarHBondContact CE1-O 3.28Å; Y126-C243 WeakPolarHBondContact OH-CB 3.48Å; V229-C243 WeakPolarHBondContact CB-O 3.14Å; Y238-C243 WeakPolarHBondContact CD1-SG 3.36Å; Y238-C243 WeakPolarHBondContact CE1-SG 3.26Å; E240-C243 VanDerWaalsContact O-CB 3.27Å; E240-C243 WeakPolarHBondContact O-CB 3.49Å; E240-C243 PolarHBondContact O-N 3.05Å; E240-C243 PolarHBondContact O-SG 3.48Å; P241-C243 PolarHBondContact O-N 3.26Å
244I97.2Very high86.5Confident31 Ų3177.3 Ų77.316%0.15940%0.399CS..G310 helixtrans-99.46.4-178.563.3166.8000113.4A6 Y46 Y126 Y139 Y227 P241 N242A6-I244 HydrophobicContact CB-CG2 3.59Å; Y46-I244 HydrophobicContact CD1-CD1 3.78Å; Y46-I244 HydrophobicContact CD1-CG1 3.87Å; Y46-I244 HydrophobicContact CD1-CG2 4.1Å; Y46-I244 HydrophobicContact CE1-CD1 3.75Å; Y46-I244 HydrophobicContact CE1-CG1 4.15Å; Y126-I244 WeakPolarHBondContact OH-CG2 3.45Å; Y139-I244 HydrophobicContact CD1-CB 4.33Å; Y139-I244 HydrophobicContact CD2-CG2 4.23Å; Y139-I244 HydrophobicContact CE1-CB 3.94Å; Y139-I244 HydrophobicContact CE1-CG2 4.08Å; Y139-I244 HydrophobicContact CE2-CB 4.38Å; Y139-I244 HydrophobicContact CE2-CG2 3.67Å; Y227-I244 VanDerWaalsContact CE2-O 3.29Å; Y227-I244 WeakPolarHBondContact CE2-O 3.43Å; Y227-I244 PolarHBondContact OH-O 3.06Å; P241-I244 WeakPolarHBondContact O-CG1 3.43Å; N242-I244 PolarHBondContact O-N 2.98Å
245K97Very high84.9Confident124 Ų12476.7 Ų76.754%0.53939%0.392SS..SBendtrans-95.2143.6179.4-66.1-176.3-175.4-175.60110.5V229 N242V229-K245 WeakPolarHBondContact CG1-O 3.44Å; N242-K245 PolarHBondContact O-N 3.15Å
246P96.2Very high83.2Confident79 Ų7977.5 Ų77.551%0.51339%0.394SS..PPolyproline II helixtrans-60143.1173.126.5-33.7000110.5Y227 P228Y227-P246 HydrophobicContact CD2-CB 3.78Å; Y227-P246 HydrophobicContact CE2-CB 4.34Å; Y227-P246 HydrophobicContact CG-CB 4.2Å; P228-P246 WeakPolarHBondContact O-CA 3.31Å
247I92.9Very high81.5Confident14 Ų1479.1 Ų79.17%0.07240%0.397CS..PPolyproline II helixtrans-70.7148.4164.159.1177.4000109P228 E251 E252 K255P228-I247 HydrophobicContact CB-CD1 3.83Å; P228-I247 HydrophobicContact CB-CG1 3.92Å; P228-I247 HydrophobicContact CG-CD1 4.11Å; P228-I247 HydrophobicContact CG-CG1 3.81Å; P228-I247 PolarHBondContact O-N 3.26Å; I247-E251 HydrophobicContact CB-CB 4.14Å; I247-E251 WeakPolarHBondContact CB-OE2 3.46Å; I247-E252 HydrophobicContact CD1-CB 4.2Å; I247-E252 HydrophobicContact CG1-CB 4.45Å; I247-K255 HydrophobicContact CD1-CD 4.04Å
248S80.5Confident79.7Confident60 Ų6081.4 Ų81.442%0.4240%0.398SS..PPolyproline II helixtrans-63.2152.2178.965.30000111.2E250 E251 E252S248-E250 PolarHBondContact O-N 2.68Å; S248-E250 VanDerWaalsContact O-N 3.14Å; S248-E251 WeakPolarHBondContact O-CA 3.35Å; S248-E251 WeakPolarHBondContact O-CB 3.23Å; S248-E251 PolarHBondContact O-N 3.32Å; S248-E251 WeakPolarHBondContact OG-CG 3.31Å; S248-E251 PolarHBondContact OG-N 2.81Å; S248-E252 PolarHBondContact O-N 2.8Å
249E67.6Low77.6Confident134 Ų13481.3 Ų81.363%0.62640%0.404SS*.Hα-helixtrans-53.4-35.3175-67.5-179.1176.400111.4E252 H253E249-E252 PolarHBondContact O-N 2.91Å; E249-H253 VanDerWaalsContact O-CB 3.26Å; E249-H253 WeakPolarHBondContact O-CB 3.43Å; E249-H253 PolarHBondContact O-N 3.11Å
250E61.5Low75.5Confident128 Ų12886.6 Ų86.660%0.59842%0.42SS*.Hα-helixtrans-62.4-42.3173.5-73.3-168.7-162.200113.1S248 K254S248-E250 PolarHBondContact O-N 2.68Å; S248-E250 VanDerWaalsContact O-N 3.14Å; E250-K254 VanDerWaalsContact O-CB 3.25Å; E250-K254 WeakPolarHBondContact O-CB 3.39Å; E250-K254 WeakPolarHBondContact O-CD 3.29Å; E250-K254 WeakPolarHBondContact O-CG 3.46Å; E250-K254 PolarHBondContact O-N 2.95Å; E250-K254 IonicContact OE2-NZ 2.98Å; E250-K254 PolarHBondContact OE2-NZ 3.23Å
251E66.9Low72.9Confident96 Ų9683.7 Ų83.745%0.44942%0.416SS..Hα-helixtrans-68.8-38.7177.3-76.7-172.3163.400111.4I247 S248 K255I247-E251 HydrophobicContact CB-CB 4.14Å; I247-E251 WeakPolarHBondContact CB-OE2 3.46Å; S248-E251 WeakPolarHBondContact O-CA 3.35Å; S248-E251 WeakPolarHBondContact O-CB 3.23Å; S248-E251 PolarHBondContact O-N 3.32Å; S248-E251 WeakPolarHBondContact OG-CG 3.31Å; S248-E251 PolarHBondContact OG-N 2.81Å; E251-K255 WeakPolarHBondContact O-CB 3.4Å; E251-K255 VanDerWaalsContact O-CG 3.29Å; E251-K255 WeakPolarHBondContact O-CG 3.38Å; E251-K255 PolarHBondContact O-N 3.14Å
252E64.6Low70.4Confident63 Ų6384.3 Ų84.329%0.29442%0.422SS..Hα-helixtrans-62.6-48.3173.4-173.3169.4-157.200111I247 S248 E249 K254 K255 M256I247-E252 HydrophobicContact CD1-CB 4.2Å; I247-E252 HydrophobicContact CG1-CB 4.45Å; S248-E252 PolarHBondContact O-N 2.8Å; E249-E252 PolarHBondContact O-N 2.91Å; E252-K254 PolarHBondContact O-N 3.09Å; E252-K255 WeakPolarHBondContact O-CB 3.34Å; E252-K255 PolarHBondContact O-N 3.39Å; E252-K255 VanDerWaalsContact O-N 3.13Å; E252-M256 PolarHBondContact O-N 2.96Å
253H60.5Low68Low119 Ų11984.4 Ų84.455%0.55143%0.427SS*.Hα-helixtrans-63.4-44.1178.4-163.173000111.8E249 K255 M256 I257E249-H253 VanDerWaalsContact O-CB 3.26Å; E249-H253 WeakPolarHBondContact O-CB 3.43Å; E249-H253 PolarHBondContact O-N 3.11Å; H253-K255 VanDerWaalsContact C-N 3.27Å; H253-K255 PolarHBondContact O-N 3.33Å; H253-M256 PolarHBondContact O-N 2.88Å; H253-I257 WeakPolarHBondContact CD2-CD1 3.25Å; H253-I257 WeakPolarHBondContact NE2-CD1 3.41Å; H253-I257 WeakPolarHBondContact O-CG1 3.14Å; H253-I257 PolarHBondContact O-N 2.88Å
254K62.4Low65.5Low113 Ų11389.7 Ų89.749%0.49146%0.455SS..Hα-helixtrans-59.6-36.6173.8-76.1165.5-171.61570111.6E250 E252 K258E250-K254 VanDerWaalsContact O-CB 3.25Å; E250-K254 WeakPolarHBondContact O-CB 3.39Å; E250-K254 WeakPolarHBondContact O-CD 3.29Å; E250-K254 WeakPolarHBondContact O-CG 3.46Å; E250-K254 PolarHBondContact O-N 2.95Å; E250-K254 IonicContact OE2-NZ 2.98Å; E250-K254 PolarHBondContact OE2-NZ 3.23Å; E252-K254 PolarHBondContact O-N 3.09Å; K254-K258 WeakPolarHBondContact O-CB 3.32Å; K254-K258 WeakPolarHBondContact O-CG 3.48Å; K254-K258 PolarHBondContact O-N 3.34Å; K254-K258 VanDerWaalsContact O-N 3.09Å
255K61.7Low63.1Low68 Ų6894.2 Ų94.230%0.29648%0.478SS..Hα-helixtrans-72.4-42.8176-78.7176.3179.8176.30112.2Q136 I247 E251 E252 H253 K258 S259Q136-K255 VanDerWaalsContact OE1-CD 3.32Å; I247-K255 HydrophobicContact CD1-CD 4.04Å; E251-K255 WeakPolarHBondContact O-CB 3.4Å; E251-K255 VanDerWaalsContact O-CG 3.29Å; E251-K255 WeakPolarHBondContact O-CG 3.38Å; E251-K255 PolarHBondContact O-N 3.14Å; E252-K255 WeakPolarHBondContact O-CB 3.34Å; E252-K255 PolarHBondContact O-N 3.39Å; E252-K255 VanDerWaalsContact O-N 3.13Å; H253-K255 VanDerWaalsContact C-N 3.27Å; H253-K255 PolarHBondContact O-N 3.33Å; K255-K258 PolarHBondContact O-N 3.13Å; K255-S259 WeakPolarHBondContact O-CB 3.23Å; K255-S259 PolarHBondContact O-N 3.3Å
256M60.9Low60.6Low104 Ų10494.4 Ų94.451%0.51248%0.483SS..Hα-helixtrans-59.2-49.2174.2-75.5-161.3173.600110.7E252 H253 K258 S259 Y260E252-M256 PolarHBondContact O-N 2.96Å; H253-M256 PolarHBondContact O-N 2.88Å; M256-K258 VanDerWaalsContact C-N 3.33Å; M256-K258 PolarHBondContact O-N 2.98Å; M256-S259 WeakPolarHBondContact O-CB 3.4Å; M256-S259 PolarHBondContact O-N 3.09Å; M256-S259 VanDerWaalsContact O-N 3.09Å; M256-Y260 VanDerWaalsContact O-CD2 3.31Å; M256-Y260 WeakPolarHBondContact O-CD2 3.23Å; M256-Y260 PolarHBondContact O-N 3.49Å
257I58.6Low58.2Low96 Ų9695.2 Ų95.249%0.49248%0.481SS..Hα-helixtrans-58.1-43176.1-66.6166.7000111.3H253 S259 Y260 G261H253-I257 WeakPolarHBondContact CD2-CD1 3.25Å; H253-I257 WeakPolarHBondContact NE2-CD1 3.41Å; H253-I257 WeakPolarHBondContact O-CG1 3.14Å; H253-I257 PolarHBondContact O-N 2.88Å; I257-S259 VanDerWaalsContact C-N 3.34Å; I257-S259 PolarHBondContact O-N 3.26Å; I257-Y260 PolarHBondContact O-N 2.84Å; I257-G261 VanDerWaalsContact O-CA 3.23Å; I257-G261 WeakPolarHBondContact O-CA 3.39Å; I257-G261 PolarHBondContact O-N 3.28Å
258K58.4Low55.9Low161 Ų161100.9 Ų100.970%0.751%0.507SS*.Hα-helixtrans-65.8-35.3177-77.1178-175.5-179.90112.8K254 K255 M256K254-K258 WeakPolarHBondContact O-CB 3.32Å; K254-K258 WeakPolarHBondContact O-CG 3.48Å; K254-K258 PolarHBondContact O-N 3.34Å; K254-K258 VanDerWaalsContact O-N 3.09Å; K255-K258 PolarHBondContact O-N 3.13Å; M256-K258 VanDerWaalsContact C-N 3.33Å; M256-K258 PolarHBondContact O-N 2.98Å
259S54.4Low54.1Low43 Ų43105.1 Ų105.130%0.30152%0.518SS..Hα-helixtrans-66.6-45.2176.5-176.60000111.6K255 M256 I257K255-S259 WeakPolarHBondContact O-CB 3.23Å; K255-S259 PolarHBondContact O-N 3.3Å; M256-S259 WeakPolarHBondContact O-CB 3.4Å; M256-S259 PolarHBondContact O-N 3.09Å; M256-S259 VanDerWaalsContact O-N 3.09Å; I257-S259 VanDerWaalsContact C-N 3.34Å; I257-S259 PolarHBondContact O-N 3.26Å
260Y53.7Low53Low177 Ų177102.6 Ų102.669%0.69451%0.509SS*.Hα-helixtrans-78.7-27176.9-75.7-80.7000113M256 I257 S262 S263M256-Y260 VanDerWaalsContact O-CD2 3.31Å; M256-Y260 WeakPolarHBondContact O-CD2 3.23Å; M256-Y260 PolarHBondContact O-N 3.49Å; I257-Y260 PolarHBondContact O-N 2.84Å; Y260-S262 VanDerWaalsContact C-N 3.3Å; Y260-S262 PolarHBondContact O-N 3.04Å; Y260-S263 VanDerWaalsContact O-CB 3.3Å; Y260-S263 WeakPolarHBondContact O-CB 3.3Å; Y260-S263 PolarHBondContact O-N 3Å; Y260-S263 PolarHBondContact O-OG 3.26Å
261G43.6Very low52.5Low38 Ų38103.7 Ų103.739%0.39251%0.512SS..G310 helixtrans-79.82-172.500000116I257 S263I257-G261 VanDerWaalsContact O-CA 3.23Å; I257-G261 WeakPolarHBondContact O-CA 3.39Å; I257-G261 PolarHBondContact O-N 3.28Å; G261-S263 PolarHBondContact O-N 2.63Å
262S45.1Very low51.5Low67 Ų67109.4 Ų109.447%0.46953%0.529SS..G310 helixtrans-75.8-5.4165.1-49.40000112.2N133 Y260 N264N133-S262 PolarHBondContact ND2-OG 3.28Å; N133-S262 VanDerWaalsContact ND2-OG 3.08Å; Y260-S262 VanDerWaalsContact C-N 3.3Å; Y260-S262 PolarHBondContact O-N 3.04Å; S262-N264 PolarHBondContact O-N 3.47Å
263S47.3Very low50.8Low57 Ų57110.4 Ų110.440%0.39954%0.543SS..G310 helixtrans-72-0.9175.255.90000114.5Y260 G261 I265 M266 M267Y260-S263 VanDerWaalsContact O-CB 3.3Å; Y260-S263 WeakPolarHBondContact O-CB 3.3Å; Y260-S263 PolarHBondContact O-N 3Å; Y260-S263 PolarHBondContact O-OG 3.26Å; G261-S263 PolarHBondContact O-N 2.63Å; S263-I265 VanDerWaalsContact C-N 3.27Å; S263-I265 PolarHBondContact O-N 2.7Å; S263-M266 CarbonylContact O-C 3.55Å; S263-M266 PolarHBondContact O-N 3.47Å; S263-M266 VanDerWaalsContact O-N 3.15Å; S263-M267 WeakPolarHBondContact O-CB 3.3Å; S263-M267 PolarHBondContact O-N 3.08Å
264N44.4Very low50.1Low112 Ų112110.4 Ų110.460%0.59955%0.547SS*.Hα-helixtrans-66.1-27.7175.3-89.8-25.4000113.4S262 Q268S262-N264 PolarHBondContact O-N 3.47Å; N264-Q268 WeakPolarHBondContact O-CB 3.46Å; N264-Q268 VanDerWaalsContact O-CG 3.31Å; N264-Q268 WeakPolarHBondContact O-CG 3.17Å; N264-Q268 PolarHBondContact O-N 3.32Å
265I47.2Very low49.3Very low125 Ų125114 Ų11464%0.64156%0.562SS**Hα-helixtrans-74.8-37172.6-65171.5000110.5S263 Q268 F269S263-I265 VanDerWaalsContact C-N 3.27Å; S263-I265 PolarHBondContact O-N 2.7Å; I265-Q268 PolarHBondContact O-N 2.8Å; I265-F269 PolarHBondContact O-N 3.02Å
266M44Very low48.4Very low128 Ų128116.7 Ų116.763%0.63158%0.58SS**Hα-helixtrans-70.2-36.8174.6-163.4107.3-177.100111.9S263 F269 L270S263-M266 CarbonylContact O-C 3.55Å; S263-M266 PolarHBondContact O-N 3.47Å; S263-M266 VanDerWaalsContact O-N 3.15Å; M266-F269 PolarHBondContact O-N 2.9Å; M266-L270 HydrophobicContact CG-CD1 3.9Å; M266-L270 HydrophobicContact CG-CG 4.49Å; M266-L270 VanDerWaalsContact O-CB 3.3Å; M266-L270 WeakPolarHBondContact O-CB 3.34Å; M266-L270 WeakPolarHBondContact O-CD1 3.44Å; M266-L270 VanDerWaalsContact O-CG 3.24Å; M266-L270 WeakPolarHBondContact O-CG 3.31Å; M266-L270 PolarHBondContact O-N 3.41Å
267M45.1Very low47.4Very low97 Ų97119.5 Ų119.548%0.47860%0.597SS.*Hα-helixtrans-70.3-32.9174.9-84.9-75.5-137.200112S263 K271S263-M267 WeakPolarHBondContact O-CB 3.3Å; S263-M267 PolarHBondContact O-N 3.08Å; M267-K271 WeakPolarHBondContact O-CB 3.13Å; M267-K271 WeakPolarHBondContact O-CG 3.29Å; M267-K271 PolarHBondContact O-N 2.83Å
268Q44.8Very low46.1Very low133 Ų133121.6 Ų121.662%0.62162%0.615SS**Hα-helixtrans-71.5-33.4171.2-77.2177.7-300112.2N264 I265 R272N264-Q268 WeakPolarHBondContact O-CB 3.46Å; N264-Q268 VanDerWaalsContact O-CG 3.31Å; N264-Q268 WeakPolarHBondContact O-CG 3.17Å; N264-Q268 PolarHBondContact O-N 3.32Å; I265-Q268 PolarHBondContact O-N 2.8Å; Q268-R272 WeakPolarHBondContact O-CB 3.5Å; Q268-R272 WeakPolarHBondContact O-CG 3.24Å; Q268-R272 PolarHBondContact O-N 2.73Å; Q268-R272 VanDerWaalsContact O-N 3.13Å
269F42.7Very low44.9Very low149 Ų149119.2 Ų119.265%0.65462%0.617SS**Hα-helixtrans-71.1-41.2172.1-111.8-91.6000112.7I265 M266 R272 S273I265-F269 PolarHBondContact O-N 3.02Å; M266-F269 PolarHBondContact O-N 2.9Å; F269-R272 PolarHBondContact O-N 3.26Å; F269-S273 PolarHBondContact O-N 3.15Å
270L44.6Very low43.9Very low81 Ų81123.2 Ų123.242%0.42464%0.635SS.*Hα-helixtrans-72.5-36176.9-72.3164.9000111.9M266 R272 S273 N274M266-L270 HydrophobicContact CG-CD1 3.9Å; M266-L270 HydrophobicContact CG-CG 4.49Å; M266-L270 VanDerWaalsContact O-CB 3.3Å; M266-L270 WeakPolarHBondContact O-CB 3.34Å; M266-L270 WeakPolarHBondContact O-CD1 3.44Å; M266-L270 VanDerWaalsContact O-CG 3.24Å; M266-L270 WeakPolarHBondContact O-CG 3.31Å; M266-L270 PolarHBondContact O-N 3.41Å; L270-R272 VanDerWaalsContact C-N 3.28Å; L270-R272 PolarHBondContact O-N 3.45Å; L270-S273 PolarHBondContact O-N 3.34Å; L270-N274 VanDerWaalsContact O-CB 3.29Å; L270-N274 WeakPolarHBondContact O-CB 3.46Å; L270-N274 PolarHBondContact O-N 3.49Å
271K51.2Low43.1Very low151 Ų151122.1 Ų122.166%0.65764%0.636SS**Hα-helixtrans-71.2-20171.5-74.7177.2178.3-177.10113.4M267M267-K271 WeakPolarHBondContact O-CB 3.13Å; M267-K271 WeakPolarHBondContact O-CG 3.29Å; M267-K271 PolarHBondContact O-N 2.83Å
272R47.4Very low42.6Very low215 Ų215126 Ų12681%0.81165%0.653SS**Hα-helixtrans-81.8-30.3168.9-86.5179.6166.9177.1-3.4112.7Q268 F269 L270Q268-R272 WeakPolarHBondContact O-CB 3.5Å; Q268-R272 WeakPolarHBondContact O-CG 3.24Å; Q268-R272 PolarHBondContact O-N 2.73Å; Q268-R272 VanDerWaalsContact O-N 3.13Å; F269-R272 PolarHBondContact O-N 3.26Å; L270-R272 VanDerWaalsContact C-N 3.28Å; L270-R272 PolarHBondContact O-N 3.45Å
273S48.4Very low41.9Very low84 Ų84130.4 Ų130.459%0.58767%0.671SS**Hα-helixtrans-86-28.2176.1-76.40000114.5F269 L270 K275F269-S273 PolarHBondContact O-N 3.15Å; L270-S273 PolarHBondContact O-N 3.34Å; S273-K275 PolarHBondContact O-N 2.83Å
274N45.8Very low41.3Very low120 Ų120135.8 Ų135.864%0.64269%0.694SS**THydrogen-bonded Turntrans-92.916.4-177.9-77.9-5.7000114.7L270 N276L270-N274 VanDerWaalsContact O-CB 3.29Å; L270-N274 WeakPolarHBondContact O-CB 3.46Å; L270-N274 PolarHBondContact O-N 3.49Å; N274-N276 PolarHBondContact O-N 3.26Å
275K45.2Very low40.5Very low187 Ų187139.3 Ų139.381%0.81371%0.706SS**THydrogen-bonded Turntrans-77.7-0.1167.4-104.7-176.7176.7-176.40113.5S273S273-K275 PolarHBondContact O-N 2.83Å
276N43Very low39.9Very low126 Ų126138.8 Ų138.867%0.67471%0.714SS**SBendtrans-121123.9166.4-65.3-20.1000107.6N274N274-N276 PolarHBondContact O-N 3.26Å
277N40.4Very low39.1Very low162 Ų162140.5 Ų140.587%0.86673%0.725SS**  trans102.389.3174.5-53-19.2000116.3
278T32.2Very low38.6Very low140 Ų140141 Ų14186%0.85974%0.738SS**  trans-81127.2156.342.80000110.4
279C32.4Very low38.2Very low112 Ų112139.8 Ų139.876%0.75775%0.745SS**  170.1123.7123.8-126.90000111.6
280D34.1Very low37.7Very low126 Ų126142 Ų14267%0.67476%0.757SS**  69.5117.9129.3-76.314.4000124.3
281Q35.8Very low37.3Very low154 Ų154146 Ų14672%0.7278%0.778SS**  112.7116.8122.3-78.3175.934.400121.3
282T34.1Very low36.6Very low120 Ų120145.1 Ų145.174%0.73679%0.785SS**  trans76.8110.9132.657.30000123.5
283N29Very low36.2Very low160 Ų160137.8 Ų137.886%0.85677%0.767SS**  trans15.7124.6134.6-77.5-12.9000121.2
284I34.7Very low36.2Very low170 Ų170139.5 Ų139.587%0.87276%0.762SS**  trans-141.5125.2142.5-60.5-176.4000109.8
285H28.4Very low36.1Very low186 Ų186141.5 Ų141.586%0.86177%0.765SS**  trans-82.7142.7167.8-104.2-45.5000110.6
286S34.5Very low36.1Very low114 Ų114138.3 Ų138.380%0.79776%0.756SS**  trans-162131.8147.756.60000112.4
287N27.5Very low36.4Very low163 Ų163136.8 Ų136.887%0.87275%0.747SS**  trans-66.8151179-70.3-32.6000113.8
288S33.7Very low36.6Very low107 Ų107135.2 Ų135.275%0.74874%0.739SS**  trans-142.5110.3154.966.10000111.7
289S36.4Very low37.2Very low109 Ų109131.5 Ų131.576%0.76272%0.722SS**  trans35.8117.6137.745.70000120.9
290H33.5Very low37.8Very low195 Ų195132 Ų13290%0.90372%0.716SS**  trans-21.9118.1162.6-69.6-69.9000118.3
291D35.1Very low38.4Very low165 Ų165133.3 Ų133.388%0.88272%0.716SS**PPolyproline II helixtrans-91.3132.5152.5-92.6-35.5000109.2
292V36.2Very low38.9Very low132 Ų132134 Ų13480%0.872%0.717SS**PPolyproline II helixtrans-74.1128.3174.41780000109
293S40.6Very low39.4Very low62 Ų62136 Ų13643%0.43472%0.717SS.*PPolyproline II helixtrans-76.1137.5-174.5177.10000112.4K295S293-K295 PolarHBondContact O-N 3.44Å; S293-K295 WeakPolarHBondContact OG-CG 3.41Å
294Y48.5Very low40.2Very low120 Ų120136.1 Ų136.147%0.47171%0.713SS.*G310 helixtrans-59.513.3179.3-84.3-91000116.9K226 D296K226-Y294 PolarHBondContact O-OH 3.01Å; Y294-D296 PolarHBondContact O-N 3.13Å
295K42.9Very low41Very low162 Ų162133.6 Ų133.670%0.70471%0.705SS**G310 helixtrans-81-7.3-166-75-179.4179.3-178.70115.9S293S293-K295 PolarHBondContact O-N 3.44Å; S293-K295 WeakPolarHBondContact OG-CG 3.41Å
296D44.7Very low41.6Very low119 Ų119131.5 Ų131.564%0.63670%0.7SS**G310 helixtrans-96.6-8.5-174.4-62.2-33.2000114.7Y294Y294-D296 PolarHBondContact O-N 3.13Å
297I50.3Low42Very low94 Ų94138.1 Ų138.148%0.48272%0.719SS.*THydrogen-bonded Turntrans-86.6-26.7-175.3-59.5177000112.5
298D44.8Very low42.7Very low130 Ų130136.9 Ų136.970%0.69571%0.711SS**THydrogen-bonded Turntrans-88.3-12.3179.4-80.2-25.3000113.9
299A44.1Very low43.2Very low61 Ų61138.4 Ų138.450%0.50471%0.709SS.*THydrogen-bonded Turntrans-76.7-32.7177.200000112.5K301 K302A299-K301 VanDerWaalsContact C-N 3.3Å; A299-K301 PolarHBondContact O-N 3.32Å; A299-K302 PolarHBondContact O-N 3.05Å
300I44Very low43.5Very low124 Ų124140.1 Ų140.164%0.63671%0.706SS**THydrogen-bonded Turntrans-72.7-22.9-176.7-62.7171.7000112
301K48.2Very low44.1Very low152 Ų152136.8 Ų136.866%0.66169%0.694SS**THydrogen-bonded Turntrans-90.1-3.9-179-70.7-176.2177.4176.10115.3A299A299-K301 VanDerWaalsContact C-N 3.3Å; A299-K301 PolarHBondContact O-N 3.32Å
302K45.7Very low44.7Very low169 Ų169135.1 Ų135.174%0.73568%0.683SS**THydrogen-bonded Turntrans-98.4-12.6178.3-80.7-174.3178177.40114.3A299A299-K302 PolarHBondContact O-N 3.05Å
303E44.2Very low45.3Very low161 Ų161135.3 Ų135.375%0.75268%0.675SS**THydrogen-bonded Turntrans-89.7-22.9178.8-72.1-176159.500113.3V305E303-V305 PolarHBondContact O-N 3.42Å
304E47Very low45.6Very low163 Ų163140.5 Ų140.576%0.76269%0.692SS**THydrogen-bonded Turntrans-860.7179.4-68.8-172.8150.900115.1
305V50.4Low45.4Very low117 Ų117142.1 Ų142.171%0.70971%0.709SS**THydrogen-bonded Turntrans-1005.2175.3-175.90000111.9E303E303-V305 PolarHBondContact O-N 3.42Å
306N40.9Very low45.6Very low143 Ų143140.4 Ų140.477%0.76571%0.71SS**  trans-126.223.2-177.6-85.1-29.7000114.9
307Q42.7Very low45.7Very low252 Ų252142.4 Ų142.4100%1.17872%0.716SS**  trans-135.30166-72.1-173.80.800110.2

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