A0A060WY73_ONCMY Loading...

Methyl-CpG binding domain protein 3

AlphaFold DB , UniProt , Accession A0A060WY73, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene MBD3, Length 271 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
1M60.8Low84.4Confident154 Ų15497.7 Ų97.776%0.75947%0.474SS*.  0127.50-72.7171.6-16600105.3K3 K23M1-K3 HydrophobicContact CB-CG 4.22Å; M1-K3 PolarHBondContact O-N 3.38Å; M1-K23 HydrophobicContact CG-CD 4.28Å
2E68.1Low84.8Confident169 Ų16994.6 Ų94.679%0.7947%0.467SS*.  trans-70.3106.1171.6-71.5-176.417000107.2
3K81.9Confident85.2Confident125 Ų125103.2 Ų103.254%0.54350%0.5SS..EExtended strand (participates in β ladder)trans-109117.5173.6-63.8-178.1-178.8178.10105.7M1 V20M1-K3 HydrophobicContact CB-CG 4.22Å; M1-K3 PolarHBondContact O-N 3.38Å; K3-V20 HydrophobicContact CG-CG2 4.35Å
4K86.9Confident85.6Confident144 Ų14498.9 Ų98.963%0.62650%0.495SS*.EExtended strand (participates in β ladder)trans-104.1118.2174.6-167.6180-179.6172.80107.7W6 E18 E19K4-W6 HydrophobicContact CB-CE3 4.24Å; K4-W6 HydrophobicContact CB-CZ3 3.94Å; K4-W6 HydrophobicContact CD-CE3 4.16Å; K4-W6 HydrophobicContact CD-CZ3 4.02Å; K4-W6 HydrophobicContact CG-CE3 3.75Å; K4-W6 HydrophobicContact CG-CZ3 3.84Å; K4-W6 VanDerWaalsContact O-CZ3 3.28Å; K4-W6 WeakPolarHBondContact O-CZ3 3.46Å; K4-E18 CarbonylContact O-C 3.58Å; K4-E18 VanDerWaalsContact O-CA 3.32Å; K4-E18 WeakPolarHBondContact O-CA 3.42Å; K4-E19 PolarHBondContact N-O 3.33Å; K4-E19 VanDerWaalsContact N-O 3.11Å; K4-E19 PolarHBondContact O-N 3.39Å
5R90.3Very high86.2Confident118 Ų11892.9 Ų92.945%0.44547%0.465SS..EExtended strand (participates in β ladder)trans-118.6129.5178-170.8170.1177163.2-4.5110.1Q16 I17R5-Q16 HydrophobicContact CG-CB 4.31Å; R5-I17 CarbonylContact C-O 3.58Å; R5-I17 VanDerWaalsContact CA-O 3.24Å; R5-I17 WeakPolarHBondContact CA-O 3.39Å
6W93.1Very high86.8Confident91 Ų9191.8 Ų91.835%0.34546%0.457SS..EExtended strand (participates in β ladder)trans-145.4165.7178.866.399.3000111.8K4 Q16 I17 E19K4-W6 HydrophobicContact CB-CE3 4.24Å; K4-W6 HydrophobicContact CB-CZ3 3.94Å; K4-W6 HydrophobicContact CD-CE3 4.16Å; K4-W6 HydrophobicContact CD-CZ3 4.02Å; K4-W6 HydrophobicContact CG-CE3 3.75Å; K4-W6 HydrophobicContact CG-CZ3 3.84Å; K4-W6 VanDerWaalsContact O-CZ3 3.28Å; K4-W6 WeakPolarHBondContact O-CZ3 3.46Å; W6-Q16 CarbonylContact O-C 3.52Å; W6-Q16 VanDerWaalsContact O-CA 3.32Å; W6-Q16 WeakPolarHBondContact O-CA 3.47Å; W6-I17 HydrophobicContact CD2-CG2 3.44Å; W6-I17 VanDerWaalsContact CD2-CG2 3.44Å; W6-I17 HydrophobicContact CE3-CG2 4.09Å; W6-I17 HydrophobicContact CG-CG2 3.7Å; W6-I17 HydrophobicContact CH2-CD1 4.3Å; W6-I17 HydrophobicContact CH2-CG1 4.43Å; W6-I17 HydrophobicContact CH2-CG2 4.27Å; W6-I17 HydrophobicContact CZ2-CD1 3.81Å; W6-I17 HydrophobicContact CZ2-CG1 4.24Å; W6-I17 HydrophobicContact CZ2-CG2 3.64Å; W6-I17 HydrophobicContact CZ3-CG2 4.47Å; W6-I17 PolarHBondContact N-O 3.42Å; W6-I17 WeakPolarHBondContact O-CG2 3.37Å; W6-I17 PolarHBondContact O-N 3.02Å; W6-E19 HydrophobicContact CH2-CB 3.84Å; W6-E19 HydrophobicContact CZ3-CB 3.78Å
7A91.8Very high87.3Confident63 Ų6386.4 Ų86.452%0.52143%0.431SS..EExtended strand (participates in β ladder)trans-73.9137.6177.900000111.1
8C89.7Confident87.7Confident7 Ų782.8 Ų82.85%0.04741%0.412CS..  trans-95.7102.3174.9-176.30000109.9A10 L11 W15 I17 Y35 G67C8-A10 PolarHBondContact O-N 3.02Å; C8-L11 HydrophobicContact CB-CB 4.34Å; C8-L11 HydrophobicContact CB-CD1 4.28Å; C8-L11 HydrophobicContact CB-CG 4.43Å; C8-L11 PolarHBondContact O-N 3.18Å; C8-W15 PolarHBondContact N-O 3.35Å; C8-I17 HydrophobicContact CB-CG2 4.49Å; C8-Y35 HydrophobicContact CB-CE1 4.34Å; C8-G67 PolarHBondContact SG-O 3.14Å
9L88.4Confident88Confident170 Ų17080.2 Ų80.289%0.8940%0.399SS*.THydrogen-bonded Turntrans-65.5-21.9179.6-60.4-179.1000113.6L11L9-L11 VanDerWaalsContact C-N 3.29Å
10A87.7Confident88.3Confident22 Ų2277.4 Ų77.418%0.18239%0.386CS..THydrogen-bonded Turntrans-82.2-4178.700000113.6C8 M57 F62 G67 M69C8-A10 PolarHBondContact O-N 3.02Å; A10-M57 WeakPolarHBondContact O-CE 3.45Å; A10-F62 HydrophobicContact CB-CD2 4.35Å; A10-F62 HydrophobicContact CB-CE2 3.99Å; A10-G67 WeakPolarHBondContact CB-O 3.39Å; A10-M69 HydrophobicContact CB-CG 4.05Å
11L89.3Confident88.5Confident12 Ų1276.4 Ų76.46%0.06338%0.384CS..SBendtrans-117.2167.1175.7-68.8179.3000109.5C8 L9 W15 Y35 L49 L53 M57 L59 F62C8-L11 HydrophobicContact CB-CB 4.34Å; C8-L11 HydrophobicContact CB-CD1 4.28Å; C8-L11 HydrophobicContact CB-CG 4.43Å; C8-L11 PolarHBondContact O-N 3.18Å; L9-L11 VanDerWaalsContact C-N 3.29Å; L11-W15 HydrophobicContact CB-CB 3.64Å; L11-W15 HydrophobicContact CB-CD2 4.37Å; L11-W15 HydrophobicContact CB-CG 3.79Å; L11-W15 HydrophobicContact CD1-CB 4.08Å; L11-W15 HydrophobicContact CD1-CD2 4.03Å; L11-W15 HydrophobicContact CD1-CE3 3.85Å; L11-W15 HydrophobicContact CD1-CG 4.17Å; L11-Y35 HydrophobicContact CD1-CD1 3.47Å; L11-Y35 VanDerWaalsContact CD1-CD1 3.47Å; L11-Y35 HydrophobicContact CD1-CE1 3.76Å; L11-Y35 HydrophobicContact CD1-CG 4.44Å; L11-L49 HydrophobicContact CD1-CD2 4.12Å; L11-L49 HydrophobicContact CD2-CD2 4.49Å; L11-L53 HydrophobicContact CD2-CD1 3.95Å; L11-M57 HydrophobicContact CD2-SD 4.01Å; L11-L59 HydrophobicContact CD2-CD2 3.95Å; L11-F62 HydrophobicContact CD1-CZ 4.17Å; L11-F62 HydrophobicContact CD2-CE2 4.16Å; L11-F62 HydrophobicContact CD2-CZ 4.21Å; L11-F62 HydrophobicContact CG-CE2 4.17Å; L11-F62 HydrophobicContact CG-CZ 4.15Å
12P89.6Confident90Very high60 Ų6073.8 Ų73.839%0.3937%0.366SS..SBendtrans-54.2160.3178.5-27.236000113G14 W15 L53 M57P12-G14 PolarHBondContact O-N 3.44Å; P12-W15 WeakPolarHBondContact O-CB 3.35Å; P12-W15 PolarHBondContact O-N 3.15Å; P12-L53 HydrophobicContact CG-CD2 4.41Å; P12-M57 HydrophobicContact CG-SD 4.32Å
13K90.6Very high91Very high207 Ų20773 Ų7390%0.936%0.36SS*.THydrogen-bonded Turntrans-54.9135-179.6-170175.1-179.4179.60110.9
14G90.3Very high91.2Very high42 Ų4271.7 Ų71.743%0.43337%0.366SS..THydrogen-bonded Turntrans92.1-2.7178.900000115.2P12P12-G14 PolarHBondContact O-N 3.44Å
15W94.9Very high91.4Very high10 Ų1067.8 Ų67.84%0.03837%0.368CS..  trans-77.4136.3171.8-77.779.3000112.1C8 L11 P12 F36 F43 L49 Y52 L53C8-W15 PolarHBondContact N-O 3.35Å; L11-W15 HydrophobicContact CB-CB 3.64Å; L11-W15 HydrophobicContact CB-CD2 4.37Å; L11-W15 HydrophobicContact CB-CG 3.79Å; L11-W15 HydrophobicContact CD1-CB 4.08Å; L11-W15 HydrophobicContact CD1-CD2 4.03Å; L11-W15 HydrophobicContact CD1-CE3 3.85Å; L11-W15 HydrophobicContact CD1-CG 4.17Å; P12-W15 WeakPolarHBondContact O-CB 3.35Å; P12-W15 PolarHBondContact O-N 3.15Å; W15-F36 WeakPolarHBondContact CA-O 3.39Å; W15-F43 AromaticContact CH2-CD2 3.91Å; W15-F43 HydrophobicContact CH2-CD2 3.91Å; W15-F43 AromaticContact CH2-CE2 3.42Å; W15-F43 HydrophobicContact CH2-CE2 3.42Å; W15-F43 VanDerWaalsContact CH2-CE2 3.42Å; W15-F43 AromaticContact CH2-CZ 3.88Å; W15-F43 HydrophobicContact CH2-CZ 3.88Å; W15-F43 AromaticContact CZ3-CD2 3.57Å; W15-F43 HydrophobicContact CZ3-CD2 3.57Å; W15-F43 AromaticContact CZ3-CE2 3.52Å; W15-F43 HydrophobicContact CZ3-CE2 3.52Å; W15-F43 HydrophobicContact CZ3-CG 4.47Å; W15-F43 HydrophobicContact CZ3-CZ 4.38Å; W15-L49 HydrophobicContact CE3-CD1 4.03Å; W15-L49 HydrophobicContact CH2-CD1 3.3Å; W15-L49 HydrophobicContact CZ2-CD1 4.29Å; W15-L49 HydrophobicContact CZ3-CD1 3.14Å; W15-Y52 AromaticContact CH2-CD1 3.74Å; W15-Y52 HydrophobicContact CH2-CD1 3.74Å; W15-Y52 HydrophobicContact CH2-CE1 4.01Å; W15-Y52 AromaticContact CZ2-CD1 3.84Å; W15-Y52 HydrophobicContact CZ2-CD1 3.84Å; W15-Y52 AromaticContact CZ2-CE1 3.85Å; W15-Y52 HydrophobicContact CZ2-CE1 3.85Å; W15-L53 HydrophobicContact CH2-CD2 4.46Å; W15-L53 HydrophobicContact CH2-CG 4.46Å; W15-L53 HydrophobicContact CZ2-CD1 4.36Å; W15-L53 HydrophobicContact CZ2-CD2 3.58Å; W15-L53 HydrophobicContact CZ2-CG 4.03Å
16Q95.4Very high91.1Very high74 Ų7471.5 Ų71.535%0.34640%0.395SS..EExtended strand (participates in β ladder)trans-126.9147.3-179.2-66.8176.2-23.300110.8R5 W6 Y35 F36R5-Q16 HydrophobicContact CG-CB 4.31Å; W6-Q16 CarbonylContact O-C 3.52Å; W6-Q16 VanDerWaalsContact O-CA 3.32Å; W6-Q16 WeakPolarHBondContact O-CA 3.47Å; Q16-Y35 CarbonylContact O-C 3.47Å; Q16-Y35 WeakPolarHBondContact O-CA 3.46Å; Q16-F36 HydrophobicContact CB-CB 4.45Å; Q16-F36 PolarHBondContact N-O 2.96Å; Q16-F36 PolarHBondContact O-N 3.23Å
17I95Very high90.9Very high1 Ų168.7 Ų68.71%0.00539%0.389CS..EExtended strand (participates in β ladder)trans-113.3137176.3-176.6178.8000108.5R5 W6 C8 V33 Y34 Y35R5-I17 CarbonylContact C-O 3.58Å; R5-I17 VanDerWaalsContact CA-O 3.24Å; R5-I17 WeakPolarHBondContact CA-O 3.39Å; W6-I17 HydrophobicContact CD2-CG2 3.44Å; W6-I17 VanDerWaalsContact CD2-CG2 3.44Å; W6-I17 HydrophobicContact CE3-CG2 4.09Å; W6-I17 HydrophobicContact CG-CG2 3.7Å; W6-I17 HydrophobicContact CH2-CD1 4.3Å; W6-I17 HydrophobicContact CH2-CG1 4.43Å; W6-I17 HydrophobicContact CH2-CG2 4.27Å; W6-I17 HydrophobicContact CZ2-CD1 3.81Å; W6-I17 HydrophobicContact CZ2-CG1 4.24Å; W6-I17 HydrophobicContact CZ2-CG2 3.64Å; W6-I17 HydrophobicContact CZ3-CG2 4.47Å; W6-I17 PolarHBondContact N-O 3.42Å; W6-I17 WeakPolarHBondContact O-CG2 3.37Å; W6-I17 PolarHBondContact O-N 3.02Å; C8-I17 HydrophobicContact CB-CG2 4.49Å; I17-V33 HydrophobicContact CD1-CG1 3.55Å; I17-V33 HydrophobicContact CG1-CG1 3.55Å; I17-Y34 CarbonylContact C-O 3.58Å; I17-Y34 WeakPolarHBondContact CA-O 3.45Å; I17-Y35 HydrophobicContact CB-CD1 4.17Å; I17-Y35 HydrophobicContact CB-CE1 3.96Å; I17-Y35 HydrophobicContact CD1-CE1 3.99Å; I17-Y35 HydrophobicContact CD1-CE2 4.33Å; I17-Y35 WeakPolarHBondContact CD1-OH 3.44Å; I17-Y35 HydrophobicContact CG1-CD1 4.45Å; I17-Y35 HydrophobicContact CG1-CE1 4.03Å; I17-Y35 HydrophobicContact CG1-CE2 4.35Å
18E95Very high90.8Very high21 Ų2168.3 Ų68.310%0.09839%0.386CS..EExtended strand (participates in β ladder)trans-123.1122.8177.9-176.3-179.2-109.900109.2K4 V20 V33 Y34 F36 K42K4-E18 CarbonylContact O-C 3.58Å; K4-E18 VanDerWaalsContact O-CA 3.32Å; K4-E18 WeakPolarHBondContact O-CA 3.42Å; E18-V20 HydrophobicContact CG-CG2 3.95Å; E18-V33 WeakPolarHBondContact O-CA 3.36Å; E18-Y34 PolarHBondContact N-O 3.24Å; E18-Y34 PolarHBondContact O-N 3.46Å; E18-F36 HydrophobicContact CB-CD2 4.21Å; E18-F36 HydrophobicContact CB-CE2 3.63Å; E18-F36 HydrophobicContact CG-CE2 4.37Å; E18-K42 IonicContact OE2-NZ 3.99Å
19E94.3Very high90.7Very high34 Ų3470.8 Ų70.816%0.15941%0.413CS..EExtended strand (participates in β ladder)trans-103128.2173.4-169173.4153.600109.7K4 W6 R31 D32 V33K4-E19 PolarHBondContact N-O 3.33Å; K4-E19 VanDerWaalsContact N-O 3.11Å; K4-E19 PolarHBondContact O-N 3.39Å; W6-E19 HydrophobicContact CH2-CB 3.84Å; W6-E19 HydrophobicContact CZ3-CB 3.78Å; E19-R31 HydrophobicContact CG-CB 3.92Å; E19-R31 WeakPolarHBondContact OE1-CB 3.37Å; E19-R31 WeakPolarHBondContact OE1-CD 3.42Å; E19-R31 IonicContact OE1-CZ 3.75Å; E19-R31 IonicContact OE1-NE 2.91Å; E19-R31 PolarHBondContact OE1-NE 3.29Å; E19-R31 IonicContact OE1-NH1 3.65Å; E19-R31 PolarHBondContact OE1-NH1 3.03Å; E19-R31 IonicContact OE2-CZ 3.14Å; E19-R31 IonicContact OE2-NE 3.66Å; E19-R31 IonicContact OE2-NH1 3.87Å; E19-R31 IonicContact OE2-NH2 2.9Å; E19-D32 WeakPolarHBondContact CA-O 3.26Å; E19-V33 HydrophobicContact CG-CG2 4.49Å
20V93.8Very high90.8Very high23 Ų2369 Ų6914%0.13940%0.398CS..EExtended strand (participates in β ladder)trans-127.2121.2-178.2-174.10000109.5K3 E18 D32 Y34K3-V20 HydrophobicContact CG-CG2 4.35Å; E18-V20 HydrophobicContact CG-CG2 3.95Å; V20-D32 PolarHBondContact N-O 3.41Å; V20-D32 PolarHBondContact O-N 3.31Å; V20-Y34 HydrophobicContact CB-CE2 4.22Å; V20-Y34 HydrophobicContact CG2-CD2 4.02Å; V20-Y34 HydrophobicContact CG2-CE2 3.94Å
21T92.4Very high91Very high58 Ų5872.4 Ų72.436%0.35641%0.406SS..EExtended strand (participates in β ladder)trans-85.6130.1175.9-51.90000110.8
22R90.8Very high91.1Very high99 Ų9973.8 Ų73.837%0.37441%0.414SS..  trans-69.9133.8176.2-64.2179.9-172.1-170.82.5110.6S27 A28 G29 K30 D32R22-S27 VanDerWaalsContact CD-OG 3.3Å; R22-S27 WeakPolarHBondContact CD-OG 3.32Å; R22-S27 PolarHBondContact NH1-OG 2.95Å; R22-A28 WeakPolarHBondContact O-CA 3.3Å; R22-G29 PolarHBondContact O-N 3.45Å; R22-K30 WeakPolarHBondContact CG-O 3.43Å; R22-K30 PolarHBondContact N-O 2.91Å; R22-D32 IonicContact CZ-OD1 3.53Å; R22-D32 IonicContact CZ-OD2 3.4Å; R22-D32 IonicContact NE-OD1 3.47Å; R22-D32 PolarHBondContact NE-OD1 3.15Å; R22-D32 IonicContact NE-OD2 2.75Å; R22-D32 PolarHBondContact NE-OD2 3.49Å; R22-D32 IonicContact NH2-OD1 2.76Å; R22-D32 PolarHBondContact NH2-OD1 3.16Å; R22-D32 IonicContact NH2-OD2 3.22Å; R22-D32 PolarHBondContact NH2-OD2 3.07Å
23K89.7Confident91.3Very high152 Ų15271.5 Ų71.566%0.66140%0.398SS*.  trans-98.5-18.3-174.8-68.5-167.8165-152.80115.2M1M1-K23 HydrophobicContact CG-CD 4.28Å
24S87.1Confident91.6Very high97 Ų9764.1 Ų64.168%0.67837%0.365SS*.SBendtrans-146.9164.2-170.157.10000112.5
25G90.4Very high91.9Very high63 Ų6362.1 Ų62.165%0.64935%0.345SS*.SBendtrans76.9-178.3-178.200000114S27 A28G25-S27 PolarHBondContact O-N 3.44Å; G25-A28 WeakPolarHBondContact O-CB 3.41Å; G25-A28 PolarHBondContact O-N 3.49Å
26L84.4Confident91.9Very high195 Ų19562.7 Ų62.7100%1.02135%0.347SS*.THydrogen-bonded Turntrans-60-9.3-177-61.8174.3000114.8
27S87.9Confident91.8Very high32 Ų3259.3 Ų59.322%0.22433%0.332CS..THydrogen-bonded Turntrans-116.715.4179.562.50000113.5R22 G25 G29 K30R22-S27 VanDerWaalsContact CD-OG 3.3Å; R22-S27 WeakPolarHBondContact CD-OG 3.32Å; R22-S27 PolarHBondContact NH1-OG 2.95Å; G25-S27 PolarHBondContact O-N 3.44Å; S27-G29 PolarHBondContact O-N 3.11Å; S27-K30 WeakPolarHBondContact O-CB 3.46Å; S27-K30 PolarHBondContact O-N 3.41Å
28A89.9Confident91.7Very high55 Ų5563.3 Ų63.346%0.45536%0.358SS..THydrogen-bonded Turntrans-52.1138.4171.400000110.6R22 G25 K30R22-A28 WeakPolarHBondContact O-CA 3.3Å; G25-A28 WeakPolarHBondContact O-CB 3.41Å; G25-A28 PolarHBondContact O-N 3.49Å; A28-K30 VanDerWaalsContact C-N 3.3Å; A28-K30 PolarHBondContact O-N 3.34Å
29G87.4Confident91.6Very high59 Ų5967.6 Ų67.661%0.60839%0.386SS*.THydrogen-bonded Turntrans85.4-17.4-174.300000115.1R22 S27R22-G29 PolarHBondContact O-N 3.45Å; S27-G29 PolarHBondContact O-N 3.11Å
30K90.3Very high91.4Very high132 Ų13268 Ų6857%0.57440%0.399SS*.PPolyproline II helixtrans-71.7138.7171.1-67.6-173-179.9175.90110.6R22 S27 A28R22-K30 WeakPolarHBondContact CG-O 3.43Å; R22-K30 PolarHBondContact N-O 2.91Å; S27-K30 WeakPolarHBondContact O-CB 3.46Å; S27-K30 PolarHBondContact O-N 3.41Å; A28-K30 VanDerWaalsContact C-N 3.3Å; A28-K30 PolarHBondContact O-N 3.34Å
31R91.6Very high91.5Very high94 Ų9472 Ų7236%0.35542%0.415SS..EExtended strand (participates in β ladder)trans-92.7128.617658.4-170-104-179.7-5.8111.9E19 R65E19-R31 HydrophobicContact CG-CB 3.92Å; E19-R31 WeakPolarHBondContact OE1-CB 3.37Å; E19-R31 WeakPolarHBondContact OE1-CD 3.42Å; E19-R31 IonicContact OE1-CZ 3.75Å; E19-R31 IonicContact OE1-NE 2.91Å; E19-R31 PolarHBondContact OE1-NE 3.29Å; E19-R31 IonicContact OE1-NH1 3.65Å; E19-R31 PolarHBondContact OE1-NH1 3.03Å; E19-R31 IonicContact OE2-CZ 3.14Å; E19-R31 IonicContact OE2-NE 3.66Å; E19-R31 IonicContact OE2-NH1 3.87Å; E19-R31 IonicContact OE2-NH2 2.9Å; R31-R65 PolarHBondContact O-NH2 2.94Å
32D92.3Very high91.6Very high42 Ų4273.7 Ų73.723%0.22542%0.417CS..EExtended strand (participates in β ladder)trans-100.7144.9168.1-68.5-46.8000110E19 V20 R22 Y34E19-D32 WeakPolarHBondContact CA-O 3.26Å; V20-D32 PolarHBondContact N-O 3.41Å; V20-D32 PolarHBondContact O-N 3.31Å; R22-D32 IonicContact CZ-OD1 3.53Å; R22-D32 IonicContact CZ-OD2 3.4Å; R22-D32 IonicContact NE-OD1 3.47Å; R22-D32 PolarHBondContact NE-OD1 3.15Å; R22-D32 IonicContact NE-OD2 2.75Å; R22-D32 PolarHBondContact NE-OD2 3.49Å; R22-D32 IonicContact NH2-OD1 2.76Å; R22-D32 PolarHBondContact NH2-OD1 3.16Å; R22-D32 IonicContact NH2-OD2 3.22Å; R22-D32 PolarHBondContact NH2-OD2 3.07Å; D32-Y34 HydrophobicContact CB-CE2 3.92Å
33V94.6Very high91.9Very high11 Ų1169.1 Ų69.17%0.06740%0.4CS..EExtended strand (participates in β ladder)trans-119.6130.7-177.81780000109.2I17 E18 E19 Y35 R65I17-V33 HydrophobicContact CD1-CG1 3.55Å; I17-V33 HydrophobicContact CG1-CG1 3.55Å; E18-V33 WeakPolarHBondContact O-CA 3.36Å; E19-V33 HydrophobicContact CG-CG2 4.49Å; V33-Y35 HydrophobicContact CG1-CD2 4.43Å; V33-Y35 HydrophobicContact CG1-CE2 3.78Å; V33-R65 HydrophobicContact CG2-CG 4.39Å
34Y96.4Very high92.2Very high52 Ų5271.3 Ų71.320%0.20440%0.404CS..EExtended strand (participates in β ladder)trans-123.9146.9176.9-56.4-75.7000110.6I17 E18 V20 D32 K42 F43 R44I17-Y34 CarbonylContact C-O 3.58Å; I17-Y34 WeakPolarHBondContact CA-O 3.45Å; E18-Y34 PolarHBondContact N-O 3.24Å; E18-Y34 PolarHBondContact O-N 3.46Å; V20-Y34 HydrophobicContact CB-CE2 4.22Å; V20-Y34 HydrophobicContact CG2-CD2 4.02Å; V20-Y34 HydrophobicContact CG2-CE2 3.94Å; D32-Y34 HydrophobicContact CB-CE2 3.92Å; Y34-K42 HydrophobicContact CD1-CD 4.35Å; Y34-K42 HydrophobicContact CD1-CG 4.4Å; Y34-F43 VanDerWaalsContact CA-O 3.32Å; Y34-F43 WeakPolarHBondContact CA-O 3.4Å; Y34-R44 HydrophobicContact CD1-CB 4Å; Y34-R44 HydrophobicContact CE1-CB 4.01Å
35Y96Very high92.5Very high0 Ų068.6 Ų68.60%039%0.385CS..EExtended strand (participates in β ladder)trans-111.7147.9171.4-69.1-99.7000110.3C8 L11 Q16 I17 V33 K42 F43 L49 F62 F64 G67C8-Y35 HydrophobicContact CB-CE1 4.34Å; L11-Y35 HydrophobicContact CD1-CD1 3.47Å; L11-Y35 VanDerWaalsContact CD1-CD1 3.47Å; L11-Y35 HydrophobicContact CD1-CE1 3.76Å; L11-Y35 HydrophobicContact CD1-CG 4.44Å; Q16-Y35 CarbonylContact O-C 3.47Å; Q16-Y35 WeakPolarHBondContact O-CA 3.46Å; I17-Y35 HydrophobicContact CB-CD1 4.17Å; I17-Y35 HydrophobicContact CB-CE1 3.96Å; I17-Y35 HydrophobicContact CD1-CE1 3.99Å; I17-Y35 HydrophobicContact CD1-CE2 4.33Å; I17-Y35 WeakPolarHBondContact CD1-OH 3.44Å; I17-Y35 HydrophobicContact CG1-CD1 4.45Å; I17-Y35 HydrophobicContact CG1-CE1 4.03Å; I17-Y35 HydrophobicContact CG1-CE2 4.35Å; V33-Y35 HydrophobicContact CG1-CD2 4.43Å; V33-Y35 HydrophobicContact CG1-CE2 3.78Å; Y35-K42 CarbonylContact O-C 3.58Å; Y35-K42 WeakPolarHBondContact O-CA 3.42Å; Y35-F43 PolarHBondContact N-O 3.38Å; Y35-F43 WeakPolarHBondContact O-CD2 3.43Å; Y35-F43 PolarHBondContact O-N 3.27Å; Y35-L49 HydrophobicContact CD1-CD2 4.5Å; Y35-L49 HydrophobicContact CD2-CD2 4.42Å; Y35-L49 HydrophobicContact CG-CD2 4.26Å; Y35-F62 HydrophobicContact CE1-CE1 4.32Å; Y35-F62 AromaticContact CE1-CZ 3.71Å; Y35-F62 HydrophobicContact CE1-CZ 3.71Å; Y35-F62 AromaticContact CZ-CE1 3.97Å; Y35-F62 AromaticContact CZ-CZ 3.67Å; Y35-F62 WeakPolarHBondContact OH-CZ 3.37Å; Y35-F64 AromaticContact CD2-CD2 3.92Å; Y35-F64 HydrophobicContact CD2-CD2 3.92Å; Y35-F64 HydrophobicContact CD2-CE1 4.25Å; Y35-F64 AromaticContact CD2-CE2 3.28Å; Y35-F64 HydrophobicContact CD2-CE2 3.28Å; Y35-F64 AromaticContact CD2-CZ 3.47Å; Y35-F64 HydrophobicContact CD2-CZ 3.47Å; Y35-F64 VanDerWaalsContact CD2-CZ 3.47Å; Y35-F64 HydrophobicContact CE2-CD1 4.19Å; Y35-F64 AromaticContact CE2-CD2 3.56Å; Y35-F64 HydrophobicContact CE2-CD2 3.56Å; Y35-F64 HydrophobicContact CE2-CE1 4.05Å; Y35-F64 AromaticContact CE2-CE2 3.42Å; Y35-F64 HydrophobicContact CE2-CE2 3.42Å; Y35-F64 VanDerWaalsContact CE2-CE2 3.42Å; Y35-F64 AromaticContact CE2-CG 3.95Å; Y35-F64 HydrophobicContact CE2-CG 3.95Å; Y35-F64 AromaticContact CE2-CZ 3.67Å; Y35-F64 HydrophobicContact CE2-CZ 3.67Å; Y35-F64 VanDerWaalsContact CE2-O 3.31Å; Y35-F64 WeakPolarHBondContact CE2-O 3.31Å; Y35-F64 HydrophobicContact CG-CE2 4.37Å; Y35-F64 PolarHBondContact OH-O 2.91Å; Y35-G67 WeakPolarHBondContact OH-CA 3.5Å; Y35-G67 PolarHBondContact OH-N 3.26Å
36F96.1Very high92.6Very high22 Ų2268.8 Ų68.810%0.09637%0.368CS..EExtended strand (participates in β ladder)trans-123.6127176.6-68.2-93.3000109.3W15 Q16 E18 K41 K42W15-F36 WeakPolarHBondContact CA-O 3.39Å; Q16-F36 HydrophobicContact CB-CB 4.45Å; Q16-F36 PolarHBondContact N-O 2.96Å; Q16-F36 PolarHBondContact O-N 3.23Å; E18-F36 HydrophobicContact CB-CD2 4.21Å; E18-F36 HydrophobicContact CB-CE2 3.63Å; E18-F36 HydrophobicContact CG-CE2 4.37Å; F36-K41 VanDerWaalsContact CA-O 3.29Å; F36-K41 WeakPolarHBondContact CA-O 3.49Å; F36-K42 HydrophobicContact CD1-CB 4.15Å; F36-K42 HydrophobicContact CD1-CG 4.48Å; F36-K42 HydrophobicContact CE1-CB 3.75Å; F36-K42 HydrophobicContact CE1-CD 4Å; F36-K42 HydrophobicContact CE1-CG 3.85Å; F36-K42 HydrophobicContact CE2-CG 4.44Å; F36-K42 HydrophobicContact CZ-CB 4.28Å; F36-K42 HydrophobicContact CZ-CD 3.77Å; F36-K42 HydrophobicContact CZ-CG 3.84Å
37S93.3Very high93Very high4 Ų463.5 Ų63.53%0.02835%0.346CS..  trans-67.4165.7170.662.10000110.7T39 G40 K41S37-T39 PolarHBondContact O-N 3.32Å; S37-T39 VanDerWaalsContact O-N 3.09Å; S37-T39 PolarHBondContact OG-N 3.49Å; S37-T39 PolarHBondContact OG-OG1 3.4Å; S37-G40 WeakPolarHBondContact O-CA 3.17Å; S37-G40 PolarHBondContact O-N 2.95Å; S37-G40 PolarHBondContact OG-N 3.04Å; S37-K41 PolarHBondContact N-O 3.33Å; S37-K41 VanDerWaalsContact OG-CB 3.25Å; S37-K41 WeakPolarHBondContact OG-CB 3.49Å; S37-K41 PolarHBondContact OG-N 2.96Å
38P92.8Very high93.2Very high84 Ų8464.5 Ų64.555%0.54535%0.347SS..THydrogen-bonded Turntrans-55.4-26.2170.4-2533.6000113.3G40P38-G40 VanDerWaalsContact C-N 3.31Å
39T91.9Very high93.3Very high112 Ų11261.9 Ų61.969%0.68733%0.325SS*.THydrogen-bonded Turntrans-85.22.8175.455.70000114S37S37-T39 PolarHBondContact O-N 3.32Å; S37-T39 VanDerWaalsContact O-N 3.09Å; S37-T39 PolarHBondContact OG-N 3.49Å; S37-T39 PolarHBondContact OG-OG1 3.4Å
40G90.3Very high93.5Very high43 Ų4360.9 Ų60.944%0.44331%0.311SS..  trans82.35.5178.200000115.5S37 P38 K42S37-G40 WeakPolarHBondContact O-CA 3.17Å; S37-G40 PolarHBondContact O-N 2.95Å; S37-G40 PolarHBondContact OG-N 3.04Å; P38-G40 VanDerWaalsContact C-N 3.31Å; G40-K42 PolarHBondContact O-N 3.49Å
41K95.1Very high93.5Very high105 Ų10564 Ų6446%0.45732%0.319SS..  trans-69.4129.1178.3-171.6172.1-179.6172.40110.4F36 S37 F43 Y52F36-K41 VanDerWaalsContact CA-O 3.29Å; F36-K41 WeakPolarHBondContact CA-O 3.49Å; S37-K41 PolarHBondContact N-O 3.33Å; S37-K41 VanDerWaalsContact OG-CB 3.25Å; S37-K41 WeakPolarHBondContact OG-CB 3.49Å; S37-K41 PolarHBondContact OG-N 2.96Å; K41-F43 HydrophobicContact CB-CE2 3.99Å; K41-F43 HydrophobicContact CB-CZ 4.1Å; K41-F43 HydrophobicContact CD-CE1 4.3Å; K41-F43 HydrophobicContact CD-CE2 4.49Å; K41-F43 HydrophobicContact CD-CZ 3.78Å; K41-F43 HydrophobicContact CG-CE1 4.44Å; K41-F43 HydrophobicContact CG-CE2 4.07Å; K41-F43 HydrophobicContact CG-CZ 3.82Å; K41-F43 VanDerWaalsContact O-CD2 3.24Å; K41-F43 WeakPolarHBondContact O-CD2 3.31Å; K41-F43 WeakPolarHBondContact O-CE2 3.27Å; K41-Y52 HydrophobicContact CD-CD2 4.15Å; K41-Y52 HydrophobicContact CD-CE2 3.76Å
42K95.7Very high93.5Very high95 Ų9564.3 Ų64.341%0.41332%0.321SS..EExtended strand (participates in β ladder)trans-89.1135.4-178-172.2173.2-179.6166.20112.3E18 Y34 Y35 F36 G40E18-K42 IonicContact OE2-NZ 3.99Å; Y34-K42 HydrophobicContact CD1-CD 4.35Å; Y34-K42 HydrophobicContact CD1-CG 4.4Å; Y35-K42 CarbonylContact O-C 3.58Å; Y35-K42 WeakPolarHBondContact O-CA 3.42Å; F36-K42 HydrophobicContact CD1-CB 4.15Å; F36-K42 HydrophobicContact CD1-CG 4.48Å; F36-K42 HydrophobicContact CE1-CB 3.75Å; F36-K42 HydrophobicContact CE1-CD 4Å; F36-K42 HydrophobicContact CE1-CG 3.85Å; F36-K42 HydrophobicContact CE2-CG 4.44Å; F36-K42 HydrophobicContact CZ-CB 4.28Å; F36-K42 HydrophobicContact CZ-CD 3.77Å; F36-K42 HydrophobicContact CZ-CG 3.84Å; G40-K42 PolarHBondContact O-N 3.49Å
43F96.1Very high93.3Very high3 Ų363.2 Ų63.21%0.01332%0.315CS..EExtended strand (participates in β ladder)trans-123.7135177.3-56.2-90.6000110.4W15 Y34 Y35 K41 Q48 L49 Y52W15-F43 AromaticContact CH2-CD2 3.91Å; W15-F43 HydrophobicContact CH2-CD2 3.91Å; W15-F43 AromaticContact CH2-CE2 3.42Å; W15-F43 HydrophobicContact CH2-CE2 3.42Å; W15-F43 VanDerWaalsContact CH2-CE2 3.42Å; W15-F43 AromaticContact CH2-CZ 3.88Å; W15-F43 HydrophobicContact CH2-CZ 3.88Å; W15-F43 AromaticContact CZ3-CD2 3.57Å; W15-F43 HydrophobicContact CZ3-CD2 3.57Å; W15-F43 AromaticContact CZ3-CE2 3.52Å; W15-F43 HydrophobicContact CZ3-CE2 3.52Å; W15-F43 HydrophobicContact CZ3-CG 4.47Å; W15-F43 HydrophobicContact CZ3-CZ 4.38Å; Y34-F43 VanDerWaalsContact CA-O 3.32Å; Y34-F43 WeakPolarHBondContact CA-O 3.4Å; Y35-F43 PolarHBondContact N-O 3.38Å; Y35-F43 WeakPolarHBondContact O-CD2 3.43Å; Y35-F43 PolarHBondContact O-N 3.27Å; K41-F43 HydrophobicContact CB-CE2 3.99Å; K41-F43 HydrophobicContact CB-CZ 4.1Å; K41-F43 HydrophobicContact CD-CE1 4.3Å; K41-F43 HydrophobicContact CD-CE2 4.49Å; K41-F43 HydrophobicContact CD-CZ 3.78Å; K41-F43 HydrophobicContact CG-CE1 4.44Å; K41-F43 HydrophobicContact CG-CE2 4.07Å; K41-F43 HydrophobicContact CG-CZ 3.82Å; K41-F43 VanDerWaalsContact O-CD2 3.24Å; K41-F43 WeakPolarHBondContact O-CD2 3.31Å; K41-F43 WeakPolarHBondContact O-CE2 3.27Å; F43-Q48 HydrophobicContact CD1-CG 4Å; F43-L49 HydrophobicContact CB-CD1 4.45Å; F43-L49 HydrophobicContact CD1-CD1 4.4Å; F43-L49 HydrophobicContact CD2-CD1 4.23Å; F43-L49 HydrophobicContact CG-CD1 4.09Å; F43-Y52 VanDerWaalsContact CE1-CB 3.44Å; F43-Y52 HydrophobicContact CE1-CD1 4.01Å; F43-Y52 AromaticContact CE1-CD2 3.93Å; F43-Y52 HydrophobicContact CE1-CD2 3.93Å; F43-Y52 AromaticContact CE1-CG 3.51Å; F43-Y52 HydrophobicContact CE1-CG 3.51Å; F43-Y52 HydrophobicContact CE2-CD1 4.31Å; F43-Y52 AromaticContact CZ-CD1 3.46Å; F43-Y52 HydrophobicContact CZ-CD1 3.46Å; F43-Y52 VanDerWaalsContact CZ-CD1 3.46Å; F43-Y52 AromaticContact CZ-CD2 3.74Å; F43-Y52 HydrophobicContact CZ-CD2 3.74Å; F43-Y52 AromaticContact CZ-CE1 3.88Å; F43-Y52 HydrophobicContact CZ-CE1 3.88Å; F43-Y52 HydrophobicContact CZ-CE2 4.12Å; F43-Y52 AromaticContact CZ-CG 3.37Å; F43-Y52 HydrophobicContact CZ-CG 3.37Å
44R95.5Very high92.6Very high197 Ų19764.4 Ų64.474%0.74333%0.33SS*.  trans-115-2.3-175.163.5176.8-176.9168.63.1114.3Y34Y34-R44 HydrophobicContact CD1-CB 4Å; Y34-R44 HydrophobicContact CE1-CB 4.01Å
45S93.9Very high91.8Very high41 Ų4170.4 Ų70.429%0.28737%0.365SS..SBendtrans-154.4155.617870.60000113.3Q48 L49 F64S45-Q48 WeakPolarHBondContact O-CB 3.34Å; S45-Q48 PolarHBondContact O-N 2.94Å; S45-Q48 WeakPolarHBondContact OG-CB 3.14Å; S45-Q48 PolarHBondContact OG-N 3.28Å; S45-L49 PolarHBondContact O-N 3.06Å; S45-F64 VanDerWaalsContact CA-CZ 3.45Å; S45-F64 VanDerWaalsContact N-CZ 3.3Å; S45-F64 WeakPolarHBondContact O-CE2 3.38Å
46K92.4Very high90.8Very high67 Ų6779 Ų7929%0.29141%0.405SS..Hα-helixtrans-56.3-46.1176.8-172.4177172.2169.50113.4Q48 L49 A50 L59 S60 F62 F64K46-Q48 VanDerWaalsContact C-N 3.29Å; K46-Q48 PolarHBondContact O-N 2.89Å; K46-L49 PolarHBondContact O-N 3.37Å; K46-A50 WeakPolarHBondContact O-CB 3.31Å; K46-A50 PolarHBondContact O-N 3.16Å; K46-L59 WeakPolarHBondContact CE-O 3.47Å; K46-L59 PolarHBondContact NZ-O 3.09Å; K46-S60 PolarHBondContact NZ-O 3.19Å; K46-F62 VanDerWaalsContact CE-O 3.31Å; K46-F62 WeakPolarHBondContact CE-O 3.24Å; K46-F62 PolarHBondContact NZ-O 3.04Å; K46-F64 HydrophobicContact CB-CB 3.89Å; K46-F64 HydrophobicContact CB-CD2 3.88Å; K46-F64 HydrophobicContact CB-CG 4.03Å; K46-F64 HydrophobicContact CG-CB 4.45Å
47P92.6Very high90Very high84 Ų8480.4 Ų80.455%0.54541%0.413SS..Hα-helixtrans-67-28.8178.6-21.735.1000113.4R51P47-R51 WeakPolarHBondContact O-CG 3.27Å; P47-R51 PolarHBondContact O-N 3.26Å; P47-R51 VanDerWaalsContact O-N 3.17Å; P47-R51 PolarHBondContact O-NE 3.44Å
48Q93.3Very high89.4Confident53 Ų5385.5 Ų85.525%0.24844%0.44CS..Hα-helixtrans-70.5-42.4175.1-166.7-168.814.300110.9F43 S45 K46 Y52F43-Q48 HydrophobicContact CD1-CG 4Å; S45-Q48 WeakPolarHBondContact O-CB 3.34Å; S45-Q48 PolarHBondContact O-N 2.94Å; S45-Q48 WeakPolarHBondContact OG-CB 3.14Å; S45-Q48 PolarHBondContact OG-N 3.28Å; K46-Q48 VanDerWaalsContact C-N 3.29Å; K46-Q48 PolarHBondContact O-N 2.89Å; Q48-Y52 PolarHBondContact O-N 3.16Å
49L92.6Very high89.2Confident0 Ų081.8 Ų81.80%042%0.416CS..Hα-helixtrans-63.9-45.3175.5-174.961.2000111.7L11 W15 Y35 F43 S45 K46 R51 Y52 L53 L59 F62 F64L11-L49 HydrophobicContact CD1-CD2 4.12Å; L11-L49 HydrophobicContact CD2-CD2 4.49Å; W15-L49 HydrophobicContact CE3-CD1 4.03Å; W15-L49 HydrophobicContact CH2-CD1 3.3Å; W15-L49 HydrophobicContact CZ2-CD1 4.29Å; W15-L49 HydrophobicContact CZ3-CD1 3.14Å; Y35-L49 HydrophobicContact CD1-CD2 4.5Å; Y35-L49 HydrophobicContact CD2-CD2 4.42Å; Y35-L49 HydrophobicContact CG-CD2 4.26Å; F43-L49 HydrophobicContact CB-CD1 4.45Å; F43-L49 HydrophobicContact CD1-CD1 4.4Å; F43-L49 HydrophobicContact CD2-CD1 4.23Å; F43-L49 HydrophobicContact CG-CD1 4.09Å; S45-L49 PolarHBondContact O-N 3.06Å; K46-L49 PolarHBondContact O-N 3.37Å; L49-R51 PolarHBondContact O-N 2.84Å; L49-Y52 PolarHBondContact O-N 2.91Å; L49-Y52 VanDerWaalsContact O-N 3.14Å; L49-L53 HydrophobicContact CD1-CD1 4.09Å; L49-L53 HydrophobicContact CG-CD1 4.14Å; L49-L53 PolarHBondContact O-N 3.35Å; L49-L59 HydrophobicContact CB-CD1 4.24Å; L49-L59 HydrophobicContact CD2-CD1 4.05Å; L49-L59 HydrophobicContact CG-CD1 3.8Å; L49-F62 HydrophobicContact CD2-CD1 4.49Å; L49-F62 HydrophobicContact CD2-CE1 3.84Å; L49-F62 HydrophobicContact CD2-CZ 4.49Å; L49-F64 HydrophobicContact CB-CE2 4.34Å; L49-F64 HydrophobicContact CD2-CD2 4.21Å; L49-F64 HydrophobicContact CD2-CE2 4.12Å
50A90.1Very high88.8Confident38 Ų3879.9 Ų79.931%0.31441%0.407SS..Hα-helixtrans-60.9-42.3178.700000112.6K46 Y52 G54 L59K46-A50 WeakPolarHBondContact O-CB 3.31Å; K46-A50 PolarHBondContact O-N 3.16Å; A50-Y52 VanDerWaalsContact C-N 3.26Å; A50-Y52 PolarHBondContact O-N 3.29Å; A50-G54 WeakPolarHBondContact O-CA 3.4Å; A50-G54 PolarHBondContact O-N 2.97Å; A50-L59 HydrophobicContact CB-CD1 3.95Å
51R90.9Very high88.6Confident198 Ų19878 Ų7875%0.74739%0.387SS*.Hα-helixtrans-63.7-31.8175.7-78-176.3-70.2157.1-7.1113.2P47 L49P47-R51 WeakPolarHBondContact O-CG 3.27Å; P47-R51 PolarHBondContact O-N 3.26Å; P47-R51 VanDerWaalsContact O-N 3.17Å; P47-R51 PolarHBondContact O-NE 3.44Å; L49-R51 PolarHBondContact O-N 2.84Å
52Y90.9Very high88.4Confident100 Ų10073.1 Ų73.139%0.39237%0.365SS..Hα-helixtrans-79.3-39.9-179.9-176.3-95.7000112.8W15 K41 F43 Q48 L49 A50 G54W15-Y52 AromaticContact CH2-CD1 3.74Å; W15-Y52 HydrophobicContact CH2-CD1 3.74Å; W15-Y52 HydrophobicContact CH2-CE1 4.01Å; W15-Y52 AromaticContact CZ2-CD1 3.84Å; W15-Y52 HydrophobicContact CZ2-CD1 3.84Å; W15-Y52 AromaticContact CZ2-CE1 3.85Å; W15-Y52 HydrophobicContact CZ2-CE1 3.85Å; K41-Y52 HydrophobicContact CD-CD2 4.15Å; K41-Y52 HydrophobicContact CD-CE2 3.76Å; F43-Y52 VanDerWaalsContact CE1-CB 3.44Å; F43-Y52 HydrophobicContact CE1-CD1 4.01Å; F43-Y52 AromaticContact CE1-CD2 3.93Å; F43-Y52 HydrophobicContact CE1-CD2 3.93Å; F43-Y52 AromaticContact CE1-CG 3.51Å; F43-Y52 HydrophobicContact CE1-CG 3.51Å; F43-Y52 HydrophobicContact CE2-CD1 4.31Å; F43-Y52 AromaticContact CZ-CD1 3.46Å; F43-Y52 HydrophobicContact CZ-CD1 3.46Å; F43-Y52 VanDerWaalsContact CZ-CD1 3.46Å; F43-Y52 AromaticContact CZ-CD2 3.74Å; F43-Y52 HydrophobicContact CZ-CD2 3.74Å; F43-Y52 AromaticContact CZ-CE1 3.88Å; F43-Y52 HydrophobicContact CZ-CE1 3.88Å; F43-Y52 HydrophobicContact CZ-CE2 4.12Å; F43-Y52 AromaticContact CZ-CG 3.37Å; F43-Y52 HydrophobicContact CZ-CG 3.37Å; Q48-Y52 PolarHBondContact O-N 3.16Å; L49-Y52 PolarHBondContact O-N 2.91Å; L49-Y52 VanDerWaalsContact O-N 3.14Å; A50-Y52 VanDerWaalsContact C-N 3.26Å; A50-Y52 PolarHBondContact O-N 3.29Å; Y52-G54 VanDerWaalsContact C-N 3.34Å
53L88.1Confident88.1Confident18 Ų1871.1 Ų71.19%0.09436%0.359CS..Hα-helixtrans-76.5-24.5174.9-71.2171.5000112.1L11 P12 W15 L49 N55 Q56 L59L11-L53 HydrophobicContact CD2-CD1 3.95Å; P12-L53 HydrophobicContact CG-CD2 4.41Å; W15-L53 HydrophobicContact CH2-CD2 4.46Å; W15-L53 HydrophobicContact CH2-CG 4.46Å; W15-L53 HydrophobicContact CZ2-CD1 4.36Å; W15-L53 HydrophobicContact CZ2-CD2 3.58Å; W15-L53 HydrophobicContact CZ2-CG 4.03Å; L49-L53 HydrophobicContact CD1-CD1 4.09Å; L49-L53 HydrophobicContact CG-CD1 4.14Å; L49-L53 PolarHBondContact O-N 3.35Å; L53-N55 PolarHBondContact O-N 2.93Å; L53-Q56 VanDerWaalsContact O-CB 3.27Å; L53-Q56 WeakPolarHBondContact O-CB 3.36Å; L53-Q56 PolarHBondContact O-N 3.43Å; L53-Q56 VanDerWaalsContact O-N 3.16Å; L53-L59 HydrophobicContact CD1-CD1 4.1Å; L53-L59 HydrophobicContact CD1-CD2 4.23Å
54G81.7Confident87.9Confident36 Ų3672.4 Ų72.437%0.37137%0.365SS..G310 helixtrans55.3-137.2176.600000112A50 Y52 Q56A50-G54 WeakPolarHBondContact O-CA 3.4Å; A50-G54 PolarHBondContact O-N 2.97Å; Y52-G54 VanDerWaalsContact C-N 3.34Å; G54-Q56 PolarHBondContact O-N 3.02Å
55N79.4Confident87.7Confident179 Ų17969 Ų6996%0.95735%0.352SS*.G310 helixtrans-78.9-1-179.6-66-4.3000113.8L53 M57L53-N55 PolarHBondContact O-N 2.93Å; N55-M57 VanDerWaalsContact C-N 3.26Å; N55-M57 PolarHBondContact O-N 3.2Å
56Q75.3Confident87.4Confident180 Ų18070 Ų7084%0.84136%0.356SS*.G310 helixtrans-70.7-25.2179.7-63.2-70.7-14.900112L53 G54L53-Q56 VanDerWaalsContact O-CB 3.27Å; L53-Q56 WeakPolarHBondContact O-CB 3.36Å; L53-Q56 PolarHBondContact O-N 3.43Å; L53-Q56 VanDerWaalsContact O-N 3.16Å; G54-Q56 PolarHBondContact O-N 3.02Å
57M78.1Confident87.3Confident52 Ų5267.2 Ų67.226%0.25635%0.347SS..SBendtrans-153.5127.1-177.8-170.9170.7-16100111.7A10 L11 P12 N55 L59A10-M57 WeakPolarHBondContact O-CE 3.45Å; L11-M57 HydrophobicContact CD2-SD 4.01Å; P12-M57 HydrophobicContact CG-SD 4.32Å; N55-M57 VanDerWaalsContact C-N 3.26Å; N55-M57 PolarHBondContact O-N 3.2Å; M57-L59 HydrophobicContact CG-CD2 4.11Å; M57-L59 PolarHBondContact O-N 2.84Å; M57-L59 HydrophobicContact SD-CD2 4.17Å
58D82Confident87.1Confident110 Ų11070.2 Ų70.259%0.58835%0.351SS*.  trans-78.2116.5172.8-17718.7000110.9S60D58-S60 VanDerWaalsContact CG-OG 3.24Å; D58-S60 WeakPolarHBondContact OD1-CB 3.47Å; D58-S60 PolarHBondContact OD1-N 2.98Å; D58-S60 PolarHBondContact OD1-OG 2.91Å; D58-S60 WeakPolarHBondContact OD2-CB 3.21Å; D58-S60 PolarHBondContact OD2-OG 3.23Å
59L86.9Confident86.8Confident7 Ų769.9 Ų69.94%0.03735%0.35CS..  trans-95.810175.5-58-175.2000112.6L11 K46 L49 A50 L53 M57 S61 F62L11-L59 HydrophobicContact CD2-CD2 3.95Å; K46-L59 WeakPolarHBondContact CE-O 3.47Å; K46-L59 PolarHBondContact NZ-O 3.09Å; L49-L59 HydrophobicContact CB-CD1 4.24Å; L49-L59 HydrophobicContact CD2-CD1 4.05Å; L49-L59 HydrophobicContact CG-CD1 3.8Å; A50-L59 HydrophobicContact CB-CD1 3.95Å; L53-L59 HydrophobicContact CD1-CD1 4.1Å; L53-L59 HydrophobicContact CD1-CD2 4.23Å; M57-L59 HydrophobicContact CG-CD2 4.11Å; M57-L59 PolarHBondContact O-N 2.84Å; M57-L59 HydrophobicContact SD-CD2 4.17Å; L59-S61 VanDerWaalsContact C-N 3.28Å; L59-S61 PolarHBondContact O-N 3.29Å; L59-F62 HydrophobicContact CB-CB 3.96Å; L59-F62 HydrophobicContact CD2-CB 4.04Å; L59-F62 HydrophobicContact CD2-CD1 4.34Å; L59-F62 HydrophobicContact CD2-CG 4.11Å; L59-F62 WeakPolarHBondContact O-CB 3.42Å; L59-F62 PolarHBondContact O-N 3.19Å
60S83.9Confident86.2Confident72 Ų7274.1 Ų74.150%0.50337%0.373SS..THydrogen-bonded Turntrans-51.4-46.9-177.966.70000112.3K46 D58K46-S60 PolarHBondContact NZ-O 3.19Å; D58-S60 VanDerWaalsContact CG-OG 3.24Å; D58-S60 WeakPolarHBondContact OD1-CB 3.47Å; D58-S60 PolarHBondContact OD1-N 2.98Å; D58-S60 PolarHBondContact OD1-OG 2.91Å; D58-S60 WeakPolarHBondContact OD2-CB 3.21Å; D58-S60 PolarHBondContact OD2-OG 3.23Å
61S85.6Confident84.8Confident3 Ų379.5 Ų79.52%0.02139%0.393CS..THydrogen-bonded Turntrans-93.73.7178.858.50000114.5L59 M69 L70L59-S61 VanDerWaalsContact C-N 3.28Å; L59-S61 PolarHBondContact O-N 3.29Å; S61-M69 WeakPolarHBondContact OG-CE 3.44Å; S61-L70 WeakPolarHBondContact O-CB 3.36Å; S61-L70 PolarHBondContact O-N 3.44Å
62F90.9Very high83.2Confident2 Ų275 Ų751%0.00939%0.392CS..EExtended strand (participates in β ladder)trans-77.6124.6177.4-177.7-108.5000111.6A10 L11 Y35 K46 L49 L59 F64 M69A10-F62 HydrophobicContact CB-CD2 4.35Å; A10-F62 HydrophobicContact CB-CE2 3.99Å; L11-F62 HydrophobicContact CD1-CZ 4.17Å; L11-F62 HydrophobicContact CD2-CE2 4.16Å; L11-F62 HydrophobicContact CD2-CZ 4.21Å; L11-F62 HydrophobicContact CG-CE2 4.17Å; L11-F62 HydrophobicContact CG-CZ 4.15Å; Y35-F62 HydrophobicContact CE1-CE1 4.32Å; Y35-F62 AromaticContact CE1-CZ 3.71Å; Y35-F62 HydrophobicContact CE1-CZ 3.71Å; Y35-F62 AromaticContact CZ-CE1 3.97Å; Y35-F62 AromaticContact CZ-CZ 3.67Å; Y35-F62 WeakPolarHBondContact OH-CZ 3.37Å; K46-F62 VanDerWaalsContact CE-O 3.31Å; K46-F62 WeakPolarHBondContact CE-O 3.24Å; K46-F62 PolarHBondContact NZ-O 3.04Å; L49-F62 HydrophobicContact CD2-CD1 4.49Å; L49-F62 HydrophobicContact CD2-CE1 3.84Å; L49-F62 HydrophobicContact CD2-CZ 4.49Å; L59-F62 HydrophobicContact CB-CB 3.96Å; L59-F62 HydrophobicContact CD2-CB 4.04Å; L59-F62 HydrophobicContact CD2-CD1 4.34Å; L59-F62 HydrophobicContact CD2-CG 4.11Å; L59-F62 WeakPolarHBondContact O-CB 3.42Å; L59-F62 PolarHBondContact O-N 3.19Å; F62-F64 HydrophobicContact CE1-CB 4.47Å; F62-F64 HydrophobicContact CE1-CD2 4.24Å; F62-M69 HydrophobicContact CB-SD 3.69Å; F62-M69 HydrophobicContact CD2-SD 3.74Å; F62-M69 HydrophobicContact CG-SD 4.21Å
63D90.8Very high81.2Confident53 Ų5377.7 Ų77.728%0.28341%0.406SS..EExtended strand (participates in β ladder)trans-89.5111.2170.4176.89.3000110.4R65 T66 G67 K68 L70D63-R65 VanDerWaalsContact C-N 3.27Å; D63-R65 PolarHBondContact O-N 2.95Å; D63-R65 PolarHBondContact OD1-N 2.95Å; D63-T66 WeakPolarHBondContact CB-OG1 3.16Å; D63-T66 PolarHBondContact O-N 3.4Å; D63-T66 WeakPolarHBondContact OD2-CB 3.19Å; D63-T66 WeakPolarHBondContact OD2-CG2 3.29Å; D63-T66 PolarHBondContact OD2-OG1 3.18Å; D63-G67 WeakPolarHBondContact O-CA 3.32Å; D63-G67 PolarHBondContact O-N 3.47Å; D63-K68 PolarHBondContact N-O 3.34Å; D63-L70 HydrophobicContact CB-CD1 4.26Å
64F91.9Very high79.4Confident30 Ų3081 Ų8113%0.13242%0.423CS..THydrogen-bonded Turntrans-65.2-28.6-177.2-171-94.3000113.1Y35 S45 K46 L49 F62Y35-F64 AromaticContact CD2-CD2 3.92Å; Y35-F64 HydrophobicContact CD2-CD2 3.92Å; Y35-F64 HydrophobicContact CD2-CE1 4.25Å; Y35-F64 AromaticContact CD2-CE2 3.28Å; Y35-F64 HydrophobicContact CD2-CE2 3.28Å; Y35-F64 AromaticContact CD2-CZ 3.47Å; Y35-F64 HydrophobicContact CD2-CZ 3.47Å; Y35-F64 VanDerWaalsContact CD2-CZ 3.47Å; Y35-F64 HydrophobicContact CE2-CD1 4.19Å; Y35-F64 AromaticContact CE2-CD2 3.56Å; Y35-F64 HydrophobicContact CE2-CD2 3.56Å; Y35-F64 HydrophobicContact CE2-CE1 4.05Å; Y35-F64 AromaticContact CE2-CE2 3.42Å; Y35-F64 HydrophobicContact CE2-CE2 3.42Å; Y35-F64 VanDerWaalsContact CE2-CE2 3.42Å; Y35-F64 AromaticContact CE2-CG 3.95Å; Y35-F64 HydrophobicContact CE2-CG 3.95Å; Y35-F64 AromaticContact CE2-CZ 3.67Å; Y35-F64 HydrophobicContact CE2-CZ 3.67Å; Y35-F64 VanDerWaalsContact CE2-O 3.31Å; Y35-F64 WeakPolarHBondContact CE2-O 3.31Å; Y35-F64 HydrophobicContact CG-CE2 4.37Å; Y35-F64 PolarHBondContact OH-O 2.91Å; S45-F64 VanDerWaalsContact CA-CZ 3.45Å; S45-F64 VanDerWaalsContact N-CZ 3.3Å; S45-F64 WeakPolarHBondContact O-CE2 3.38Å; K46-F64 HydrophobicContact CB-CB 3.89Å; K46-F64 HydrophobicContact CB-CD2 3.88Å; K46-F64 HydrophobicContact CB-CG 4.03Å; K46-F64 HydrophobicContact CG-CB 4.45Å; L49-F64 HydrophobicContact CB-CE2 4.34Å; L49-F64 HydrophobicContact CD2-CD2 4.21Å; L49-F64 HydrophobicContact CD2-CE2 4.12Å; F62-F64 HydrophobicContact CE1-CB 4.47Å; F62-F64 HydrophobicContact CE1-CD2 4.24Å
65R90.8Very high77.8Confident126 Ų12686.7 Ų86.748%0.47545%0.445SS..THydrogen-bonded Turntrans-81.9-30.6-176-166158.6-150.6-124.93.5113.1R31 V33 D63R31-R65 PolarHBondContact O-NH2 2.94Å; V33-R65 HydrophobicContact CG2-CG 4.39Å; D63-R65 VanDerWaalsContact C-N 3.27Å; D63-R65 PolarHBondContact O-N 2.95Å; D63-R65 PolarHBondContact OD1-N 2.95Å
66T88.3Confident76.4Confident61 Ų6187.2 Ų87.237%0.37444%0.439SS..THydrogen-bonded Turntrans-100.1-20.6179.859.40000113.1D63 K68D63-T66 WeakPolarHBondContact CB-OG1 3.16Å; D63-T66 PolarHBondContact O-N 3.4Å; D63-T66 WeakPolarHBondContact OD2-CB 3.19Å; D63-T66 WeakPolarHBondContact OD2-CG2 3.29Å; D63-T66 PolarHBondContact OD2-OG1 3.18Å; T66-K68 VanDerWaalsContact C-N 3.34Å
67G89.1Confident74.6Confident9 Ų986.5 Ų86.59%0.09344%0.441CS..THydrogen-bonded Turntrans70.828.9-177.100000113.6C8 A10 Y35 D63C8-G67 PolarHBondContact SG-O 3.14Å; A10-G67 WeakPolarHBondContact CB-O 3.39Å; Y35-G67 WeakPolarHBondContact OH-CA 3.5Å; Y35-G67 PolarHBondContact OH-N 3.26Å; D63-G67 WeakPolarHBondContact O-CA 3.32Å; D63-G67 PolarHBondContact O-N 3.47Å
68K88.7Confident73.1Confident147 Ų14795.9 Ų95.964%0.63947%0.473SS*.EExtended strand (participates in β ladder)trans-122.5150.5-178.8-63.9-176.7179.2-176.90111.1D63 T66D63-K68 PolarHBondContact N-O 3.34Å; T66-K68 VanDerWaalsContact C-N 3.34Å
69M86.1Confident71Confident47 Ų4799.8 Ų99.823%0.23249%0.488CS..EExtended strand (participates in β ladder)trans-80.4130.3168.2-66.2-61.8-81.600109.6A10 S61 F62 M71A10-M69 HydrophobicContact CB-CG 4.05Å; S61-M69 WeakPolarHBondContact OG-CE 3.44Å; F62-M69 HydrophobicContact CB-SD 3.69Å; F62-M69 HydrophobicContact CD2-SD 3.74Å; F62-M69 HydrophobicContact CG-SD 4.21Å; M69-M71 PolarHBondContact O-N 2.59Å
70L80.7Confident69.1Low89 Ų89111.3 Ų111.347%0.46653%0.531SS..  trans-78.6104.5171.3-70.3157.4000108.6S61 D63 S72 K73S61-L70 WeakPolarHBondContact O-CB 3.36Å; S61-L70 PolarHBondContact O-N 3.44Å; D63-L70 HydrophobicContact CB-CD1 4.26Å; L70-S72 PolarHBondContact O-N 3.47Å; L70-S72 VanDerWaalsContact O-N 3.08Å; L70-K73 PolarHBondContact O-N 3.23Å
71M61.4Low66.8Low151 Ų151114.7 Ų114.774%0.74454%0.542SS*.G310 helixtrans-59.4-16.4179.5-74.7-91129.200113.9M69 K73 L74M69-M71 PolarHBondContact O-N 2.59Å; M71-K73 VanDerWaalsContact C-N 3.25Å; M71-K73 PolarHBondContact O-N 3.28Å; M71-L74 HydrophobicContact CE-CD1 3.51Å; M71-L74 HydrophobicContact SD-CD1 4.27Å
72S55.8Low64.6Low104 Ų104125.1 Ų125.173%0.72758%0.581SS**G310 helixtrans-73.5-5.4-178.155.50000115.5L70L70-S72 PolarHBondContact O-N 3.47Å; L70-S72 VanDerWaalsContact O-N 3.08Å
73K50.3Low62.3Low156 Ų156136.1 Ų136.168%0.67862%0.624SS**G310 helixtrans-124.17.1-178.7-65.9-167.5-179.9-177.70115.1L70 M71 N75L70-K73 PolarHBondContact O-N 3.23Å; M71-K73 VanDerWaalsContact C-N 3.25Å; M71-K73 PolarHBondContact O-N 3.28Å; K73-N75 VanDerWaalsContact C-N 3.34Å
74L49Very low59.7Low88 Ų88140.8 Ų140.846%0.46165%0.65SS.*  trans-79.9-11.4-178.4-79167.2000114.3M71 K76M71-L74 HydrophobicContact CE-CD1 3.51Å; M71-L74 HydrophobicContact SD-CD1 4.27Å; L74-K76 PolarHBondContact O-N 3.32Å
75N49.2Very low57.4Low154 Ų154146.2 Ų146.282%0.82468%0.68SS**SBendtrans-101.488.7176-72.4-6.8000110.7K73K73-N75 VanDerWaalsContact C-N 3.34Å
76K48.7Very low54.8Low191 Ų191145.9 Ų145.983%0.8369%0.687SS**  trans153.288.2149.1-84.8166.7-170.4-171.60108.3L74L74-K76 PolarHBondContact O-N 3.32Å
77N37.6Very low52.3Low165 Ų165149.4 Ų149.488%0.88270%0.704SS**  trans-176.684.5140.7-96.7-18.7000111.8
78R46.8Very low50.1Low249 Ų249156.8 Ų156.894%0.9474%0.736SS**SBendtrans-157.974.3142.5-129.4-177.1178.1-162.5-0.9110.8
79Q37.6Very low47.7Very low192 Ų192155.9 Ų155.990%0.89774%0.743SS**  trans-165.3101.3145.6-107.1169.122.500108.6L81Q79-L81 PolarHBondContact O-N 3.5Å
80R47.7Very low45.8Very low249 Ų249162.1 Ų162.194%0.9477%0.769SS**  trans-73.7102.4150.1-88.5-177.3161.1176.6-5105.9
81L36.8Very low44.1Very low142 Ų142159.9 Ų159.974%0.74377%0.768SS**  trans-168.1131.4139-137.971.6000111Q79Q79-L81 PolarHBondContact O-N 3.5Å
82R37.8Very low43.4Very low222 Ų222160.3 Ų160.384%0.83877%0.765SS**  trans71.3126.7159.5-52.4-146.7176-1740.1117.6D84R82-D84 PolarHBondContact O-N 2.96Å
83Y44Very low43Very low233 Ų233158 Ų15891%0.91475%0.747SS**  trans13.4106.8147-111-103.6000114.3
84D34.4Very low43.1Very low152 Ų152152.7 Ų152.781%0.81373%0.727SS**  trans-144.8126150.7-126.9-34.5000113.4R82 N86R82-D84 PolarHBondContact O-N 2.96Å; D84-N86 VanDerWaalsContact C-N 3.31Å; D84-N86 PolarHBondContact O-N 3.31Å
85N44.2Very low43.2Very low144 Ų144154.8 Ų154.877%0.7774%0.737SS**  trans-89.164.5-174.2-173.323.2000108.1
86N37.8Very low43Very low118 Ų118154 Ų15463%0.63173%0.733SS**  trans-143.451.3-173.2-154.55.1000115.1D84D84-N86 VanDerWaalsContact C-N 3.31Å; D84-N86 PolarHBondContact O-N 3.31Å
87N35.4Very low42.9Very low135 Ų135149.6 Ų149.672%0.72272%0.723SS**  trans-109.635.1171.8-116.33.2000112.4T89N87-T89 VanDerWaalsContact C-N 3.35Å
88Q42Very low43.4Very low164 Ų164145.6 Ų145.677%0.76671%0.707SS**THydrogen-bonded Turntrans-81.1-8.3177.1-76.9-177.721.500114.1K90Q88-K90 VanDerWaalsContact C-N 3.31Å; Q88-K90 PolarHBondContact O-N 2.95Å
89T39.3Very low43.5Very low129 Ų129138.9 Ų138.979%0.79169%0.69SS**THydrogen-bonded Turntrans-89.713.2-176.255.60000115.3N87N87-T89 VanDerWaalsContact C-N 3.35Å
90K44.4Very low44.2Very low178 Ų178135.2 Ų135.277%0.77468%0.683SS**SBendtrans-126.5100.2156.2-66.9-165.8179-170.90106.1Q88 K92Q88-K90 VanDerWaalsContact C-N 3.31Å; Q88-K90 PolarHBondContact O-N 2.95Å; K90-K92 VanDerWaalsContact C-N 3.35Å; K90-K92 PolarHBondContact O-N 3.33Å
91G45.3Very low44.5Very low42 Ų42128.6 Ų128.643%0.43367%0.669SS.*  trans-42.8101.4177.200000109.5P93G91-P93 WeakPolarHBondContact O-CD 3.49Å
92K47.1Very low45.4Very low160 Ų160130.5 Ų130.570%0.69667%0.667SS**  trans-70.1112.2169.9-75.3-176.5179.2178.20103.5K90 D94K90-K92 VanDerWaalsContact C-N 3.35Å; K90-K92 PolarHBondContact O-N 3.33Å; K92-D94 PolarHBondContact O-N 3.38Å
93P46.9Very low46.3Very low54 Ų54129.6 Ų129.635%0.35167%0.672SS.*  trans-74.1-1.6178.41.815.8000111.6G91 L95 R135G91-P93 WeakPolarHBondContact O-CD 3.49Å; P93-L95 PolarHBondContact O-N 2.96Å; P93-R135 VanDerWaalsContact CG-CZ 3.43Å
94D52.6Low47.3Very low46 Ų46121.6 Ų121.625%0.24665%0.648CS.*  trans-87.9105.7175.9-88.3-3.9000108.9K92 N96 T97K92-D94 PolarHBondContact O-N 3.38Å; D94-N96 PolarHBondContact O-N 3.43Å; D94-T97 HydrophobicContact CB-CG2 4.47Å; D94-T97 VanDerWaalsContact OD2-CG2 3.24Å; D94-T97 WeakPolarHBondContact OD2-CG2 3.46Å; D94-T97 PolarHBondContact OD2-OG1 3.21Å
95L51.2Low48.7Very low131 Ų131119.8 Ų119.869%0.68665%0.654SS**SBendtrans-50.393.6141.6-9473.7000106.7P93 T97P93-L95 PolarHBondContact O-N 2.96Å; L95-T97 PolarHBondContact O-N 3.06Å
96N45.6Very low49.9Very low137 Ų137115.9 Ų115.973%0.73364%0.638SS**  trans16.392.5174.5-79.1-40.1000115.7D94 S98D94-N96 PolarHBondContact O-N 3.43Å; N96-S98 PolarHBondContact O-N 3.13Å
97T46Very low51.3Low100 Ų100117.2 Ų117.261%0.61364%0.643SS**  trans-71.74.6161.936.60000113.2D94 L95 L99D94-T97 HydrophobicContact CB-CG2 4.47Å; D94-T97 VanDerWaalsContact OD2-CG2 3.24Å; D94-T97 WeakPolarHBondContact OD2-CG2 3.46Å; D94-T97 PolarHBondContact OD2-OG1 3.21Å; L95-T97 PolarHBondContact O-N 3.06Å; T97-L99 PolarHBondContact O-N 3.1Å
98S49.6Very low52.7Low80 Ų80118.1 Ų118.156%0.55964%0.641SS**SBendtrans-66124.1170.457.50000109.5N96N96-S98 PolarHBondContact O-N 3.13Å
99L47.2Very low53.7Low108 Ų108119.2 Ų119.257%0.56564%0.643SS**PPolyproline II helixtrans-52.5137.6172.8-66.7172.9000109.4T97 V101 K114T97-L99 PolarHBondContact O-N 3.1Å; L99-V101 PolarHBondContact O-N 3.48Å; L99-K114 HydrophobicContact CD1-CD 4.48Å
100P52.3Low54.9Low116 Ų116120 Ų12075%0.75364%0.638SS**PPolyproline II helixtrans-51.6126.3175.2-24.331.9000110.2
101V53.8Low55.6Low109 Ų109117.6 Ų117.666%0.66164%0.64SS**PPolyproline II helixtrans-89.5125.4173.3-179.30000106.7L99 Q103L99-V101 PolarHBondContact O-N 3.48Å; V101-Q103 PolarHBondContact O-N 3.33Å; V101-Q103 VanDerWaalsContact O-N 3.16Å
102R56.1Low56.2Low182 Ų182119.2 Ų119.269%0.68764%0.642SS**PPolyproline II helixtrans-59.3121173.5-76.4-176.2174.2-112.90109T104 V112R102-T104 HydrophobicContact CB-CG2 4.01Å; R102-T104 PolarHBondContact O-N 2.93Å; R102-V112 HydrophobicContact CG-CG2 4.09Å
103Q57.6Low57.3Low204 Ų204117.5 Ų117.595%0.95365%0.645SS**  trans-78.977.5167.6-72-173.9-25.400108.3V101V101-Q103 PolarHBondContact O-N 3.33Å; V101-Q103 VanDerWaalsContact O-N 3.16Å
104T64.4Low58Low65 Ų65121 Ų12140%0.39966%0.655SS.*  trans-95144.9172.553.70000109.3R102 S106R102-T104 HydrophobicContact CB-CG2 4.01Å; R102-T104 PolarHBondContact O-N 2.93Å; T104-S106 PolarHBondContact O-N 3.4Å
105A63.8Low58.6Low114 Ų114125 Ų12594%0.94268%0.68SS**SBendtrans-60.2-13.3173.200000113.7
106S70.2Confident59.1Low61 Ų61121.7 Ų121.743%0.42767%0.666SS.*  trans-72.5126.7174.8-178.20000112T104 F108T104-S106 PolarHBondContact O-N 3.4Å; S106-F108 PolarHBondContact O-N 2.73Å; S106-F108 PolarHBondContact OG-N 3.35Å; S106-F108 PolarHBondContact OG-O 3.22Å
107I65.9Low59.9Low147 Ų147122.1 Ų122.175%0.75467%0.668SS**SBendtrans-66.8-20.8174.369.8172000112.7K109I107-K109 PolarHBondContact O-N 2.79Å
108F65.6Low60.9Low153 Ų153123.4 Ų123.467%0.67167%0.667SS**SBendtrans-89.4108.9177.7-67-75.6000108.9S106 Q110S106-F108 PolarHBondContact O-N 2.73Å; S106-F108 PolarHBondContact OG-N 3.35Å; S106-F108 PolarHBondContact OG-O 3.22Å; F108-Q110 PolarHBondContact O-N 3.43Å
109K63Low61.7Low187 Ų187125.5 Ų125.581%0.81368%0.678SS**  trans-63.9102.6177.7-63.4-173.7-178.8-175.20109.4I107I107-K109 PolarHBondContact O-N 2.79Å
110Q64.8Low63Low147 Ų147125.5 Ų125.569%0.68769%0.687SS**PPolyproline II helixtrans-71135.9170-71.2-174.6-35.100109.4F108 V112F108-Q110 PolarHBondContact O-N 3.43Å; Q110-V112 PolarHBondContact O-N 2.76Å
111P57.8Low63.6Low126 Ų126125.5 Ų125.582%0.81868%0.681SS**PPolyproline II helixtrans-64.9133.1177.926-32.1000110.2
112V59.7Low64.2Low76 Ų76129.6 Ų129.646%0.46169%0.69SS.*PPolyproline II helixtrans-83.6127.5174.1-178.90000108.9R102 Q110 K114R102-V112 HydrophobicContact CG-CG2 4.09Å; Q110-V112 PolarHBondContact O-N 2.76Å; V112-K114 PolarHBondContact O-N 3.21Å
113T68.5Low64.4Low125 Ų125125.8 Ų125.877%0.76769%0.687SS**  trans-67.7113.2174.4-46.60000109.7V115T113-V115 PolarHBondContact O-N 2.94Å
114K61.4Low64.3Low128 Ų128125.3 Ų125.356%0.55768%0.681SS**  trans-76.3102.2174.3-175.1-176.5179.8-178.30109.2L99 V112 T116L99-K114 HydrophobicContact CD1-CD 4.48Å; V112-K114 PolarHBondContact O-N 3.21Å; K114-T116 HydrophobicContact CD-CG2 4.09Å; K114-T116 HydrophobicContact CG-CG2 3.93Å
115V65.8Low63.9Low128 Ų128128.6 Ų128.678%0.77670%0.702SS**  trans-78.9123.4168.4-1770000107.9T113T113-V115 PolarHBondContact O-N 2.94Å
116T62.1Low63.2Low62 Ų62128.2 Ų128.238%0.3868%0.684SS.*  trans-114.1138.3174.172.90000108.9K114 H118K114-T116 HydrophobicContact CD-CG2 4.09Å; K114-T116 HydrophobicContact CG-CG2 3.93Å; T116-H118 PolarHBondContact O-N 3.41Å; T116-H118 VanDerWaalsContact O-N 3.13Å; T116-H118 PolarHBondContact OG1-O 3.42Å
117N62.3Low62.4Low146 Ų146130.7 Ų130.778%0.78170%0.698SS**SBendtrans-68.4-8.4175.9-67.1-8000112.8
118H66.8Low61.8Low128 Ų128131.6 Ų131.659%0.59370%0.699SS**  trans-133.490.3-177.8-58.4-57.6000110.1T116 S120 N121T116-H118 PolarHBondContact O-N 3.41Å; T116-H118 VanDerWaalsContact O-N 3.13Å; T116-H118 PolarHBondContact OG1-O 3.42Å; H118-S120 PolarHBondContact O-N 2.88Å; H118-N121 HydrophobicContact CB-CB 4.32Å; H118-N121 WeakPolarHBondContact O-CB 3.41Å; H118-N121 PolarHBondContact O-N 3.3Å
119P66.1Low61.2Low123 Ų123133.4 Ų133.480%0.79971%0.707SS**THydrogen-bonded Turntrans-64.2-24-175.8-21.632.1000114.1N121P119-N121 VanDerWaalsContact C-N 3.29Å; P119-N121 PolarHBondContact O-N 2.94Å
120S74.1Confident60.7Low108 Ų108128.3 Ų128.376%0.75570%0.7SS**THydrogen-bonded Turntrans-79.9-5.8179.757.50000114.1H118 K122H118-S120 PolarHBondContact O-N 2.88Å; S120-K122 PolarHBondContact O-N 3.19Å; S120-K122 VanDerWaalsContact O-N 3.08Å
121N66.8Low60.3Low117 Ų117127.9 Ų127.963%0.62671%0.707SS**  trans-75101.8-173.9-163.57.5000111.3H118 P119 V123H118-N121 HydrophobicContact CB-CB 4.32Å; H118-N121 WeakPolarHBondContact O-CB 3.41Å; H118-N121 PolarHBondContact O-N 3.3Å; P119-N121 VanDerWaalsContact C-N 3.29Å; P119-N121 PolarHBondContact O-N 2.94Å; N121-V123 PolarHBondContact O-N 2.74Å
122K66Low60.4Low195 Ų195127.8 Ų127.885%0.84870%0.7SS**  trans-75.8102.2177.3-66.9-175.4-179.6-179.60110.1S120 K124S120-K122 PolarHBondContact O-N 3.19Å; S120-K122 VanDerWaalsContact O-N 3.08Å; K122-K124 PolarHBondContact O-N 2.94Å
123V59.6Low60.5Low101 Ų101131.7 Ų131.761%0.61271%0.713SS**  trans-67.4112.4171.2-177.80000108.3N121 T125N121-V123 PolarHBondContact O-N 2.74Å; V123-T125 PolarHBondContact O-N 3.18Å; V123-T125 VanDerWaalsContact O-N 3.09Å
124K55.5Low60.4Low194 Ų194131.4 Ų131.484%0.84371%0.713SS**  trans-61.2112.8169.1-90.8-179.1172.5177.80108.4K122 D126K122-K124 PolarHBondContact O-N 2.94Å; K124-D126 VanDerWaalsContact C-N 3.27Å
125T55.8Low60.8Low135 Ų135132.4 Ų132.483%0.82871%0.713SS**SBendtrans-77.7-12.917945.50000113.2V123 P127V123-T125 PolarHBondContact O-N 3.18Å; V123-T125 VanDerWaalsContact O-N 3.09Å; T125-P127 WeakPolarHBondContact O-CD 3.4Å
126D48.8Very low61.4Low106 Ų106130 Ų13057%0.56769%0.694SS**  trans-102.198.4175.9-161.83.4000109.6K124 Q128K124-D126 VanDerWaalsContact C-N 3.27Å; D126-Q128 PolarHBondContact O-N 2.86Å
127P53.8Low62.1Low113 Ų113130.5 Ų130.573%0.73469%0.694SS**  trans-72.971.7167.831.3-32.1000107.5T125 K129T125-P127 WeakPolarHBondContact O-CD 3.4Å; P127-K129 PolarHBondContact O-N 3.45Å
128Q52.8Low62.8Low165 Ų165126.7 Ų126.777%0.77167%0.67SS**  trans-67.882.3170.5-145173.22200107.3D126 A130D126-Q128 PolarHBondContact O-N 2.86Å; Q128-A130 PolarHBondContact O-N 3.43Å; Q128-A130 VanDerWaalsContact O-N 3.07Å
129K53.4Low63.4Low191 Ų191123.2 Ų123.283%0.8365%0.652SS**  trans27.866.7172.7-67.4178.3178.7174.40114.1P127 V131P127-K129 PolarHBondContact O-N 3.45Å; K129-V131 PolarHBondContact O-N 3.03Å; K129-V131 VanDerWaalsContact O-N 3.15Å
130A52.3Low63.9Low81 Ų81118 Ų11867%0.66962%0.617SS**  trans-58.3118.5144.600000105.1Q128 D132Q128-A130 PolarHBondContact O-N 3.43Å; Q128-A130 VanDerWaalsContact O-N 3.07Å; A130-D132 WeakPolarHBondContact CB-O 3.44Å; A130-D132 PolarHBondContact O-N 3.32Å; A130-D132 VanDerWaalsContact O-N 3.17Å
131V58.2Low64Low137 Ų137117.6 Ų117.683%0.8360%0.602SS**SBendtrans-58-28.9-177.4176.70000109.9K129K129-V131 PolarHBondContact O-N 3.03Å; K129-V131 VanDerWaalsContact O-N 3.15Å
132D58.3Low64.6Low125 Ų125118.6 Ų118.667%0.66860%0.601SS**SBendtrans-124.4141176.9-62.8-52.3000111.8A130A130-D132 WeakPolarHBondContact CB-O 3.44Å; A130-D132 PolarHBondContact O-N 3.32Å; A130-D132 VanDerWaalsContact O-N 3.17Å
133Q61.6Low65.1Low157 Ų157112.6 Ų112.673%0.73458%0.577SS**  trans-69.7143.9170.3-71.9178.69.900109.8R135Q133-R135 PolarHBondContact O-N 3.42Å
134P67.9Low65.9Low119 Ų119110 Ų11077%0.77357%0.571SS**  trans-59.3134.2173.726.5-33.6000109.6
135R69.9Low67Low149 Ų149104.5 Ų104.556%0.56257%0.569SS**  trans-105.9136177.6-69175.8177-108.5-5.7109.8P93 Q133 L137P93-R135 VanDerWaalsContact CG-CZ 3.43Å; Q133-R135 PolarHBondContact O-N 3.42Å; R135-L137 PolarHBondContact O-N 2.99Å
136Q77.9Confident68.3Low78 Ų78103.7 Ų103.736%0.36456%0.559SS.*  trans-81.5110.9171.3-172.1178.2-11.400109.5W139 K142Q136-W139 HydrophobicContact CB-CB 4.22Å; Q136-W139 HydrophobicContact CG-CB 3.9Å; Q136-K142 VanDerWaalsContact OE1-CE 3.28Å
137L76.2Confident70Confident73 Ų73102.2 Ų102.238%0.38255%0.551SS.*THydrogen-bonded Turntrans-76.1-34.8-174.5-63.7174.9000114R135 L208 T210R135-L137 PolarHBondContact O-N 2.99Å; L137-L208 HydrophobicContact CB-CD2 4.29Å; L137-L208 HydrophobicContact CD1-CD2 4.05Å; L137-L208 HydrophobicContact CD2-CD2 4.22Å; L137-L208 HydrophobicContact CG-CD2 4.41Å; L137-T210 HydrophobicContact CD2-CG2 3.5Å
138F78.2Confident71.5Confident65 Ų6599.9 Ų99.929%0.28554%0.541SS..THydrogen-bonded Turntrans-113.852.2-178.1-55.3-71.7000110.4E140 K141 P204 L214F138-E140 VanDerWaalsContact C-N 3.3Å; F138-E140 WeakPolarHBondContact CA-OE1 3.4Å; F138-K141 HydrophobicContact CB-CD 4.18Å; F138-K141 HydrophobicContact CB-CG 4.28Å; F138-P204 HydrophobicContact CZ-CB 4.5Å; F138-L214 HydrophobicContact CD1-CD1 3.44Å; F138-L214 VanDerWaalsContact CD1-CD1 3.44Å; F138-L214 HydrophobicContact CE1-CD1 3.67Å; F138-L214 HydrophobicContact CE1-CD2 4.26Å
139W78.8Confident73.2Confident55 Ų5598 Ų9821%0.20853%0.531CS..  trans-72.5-29.5-176.467-92.2000111.4Q136 K141 K142 L143 S183Q136-W139 HydrophobicContact CB-CB 4.22Å; Q136-W139 HydrophobicContact CG-CB 3.9Å; W139-K141 PolarHBondContact O-N 3.46Å; W139-K142 WeakPolarHBondContact O-CB 3.47Å; W139-K142 WeakPolarHBondContact O-CG 3.2Å; W139-K142 PolarHBondContact O-N 3.22Å; W139-L143 HydrophobicContact CH2-CD1 4.5Å; W139-L143 HydrophobicContact CZ3-CD1 3.73Å; W139-L143 HydrophobicContact CZ3-CG 4.42Å; W139-S183 WeakPolarHBondContact CH2-OG 3.44Å; W139-S183 WeakPolarHBondContact CZ2-OG 3.49Å
140E75.9Confident75Confident13 Ų1392.4 Ų92.46%0.06151%0.51CS..G310 helixtrans-60.9-25.4178.566.4-66.6145.600112.9F138 K142 L143 L214F138-E140 VanDerWaalsContact C-N 3.3Å; F138-E140 WeakPolarHBondContact CA-OE1 3.4Å; E140-K142 PolarHBondContact O-N 3.19Å; E140-L143 WeakPolarHBondContact O-CB 3.42Å; E140-L143 PolarHBondContact O-N 2.87Å; E140-L214 VanDerWaalsContact OE1-CD1 3.24Å; E140-L214 WeakPolarHBondContact OE1-CD1 3.24Å
141K76.5Confident76.9Confident100 Ų10097.2 Ų97.244%0.43552%0.523SS..G310 helixtrans-59.8-26.2171.8-69.4-166.8173.5-163.90113.5F138 W139 L143 G144 P170F138-K141 HydrophobicContact CB-CD 4.18Å; F138-K141 HydrophobicContact CB-CG 4.28Å; W139-K141 PolarHBondContact O-N 3.46Å; K141-L143 PolarHBondContact O-N 3.06Å; K141-G144 PolarHBondContact O-N 3.32Å; K141-G144 VanDerWaalsContact O-N 3.1Å; K141-P170 WeakPolarHBondContact CE-O 3.16Å; K141-P170 PolarHBondContact NZ-O 3.25Å
142K78.7Confident78.6Confident139 Ų13993.8 Ų93.860%0.60451%0.509SS*.G310 helixtrans-66.8-20.6174.7-66.9173.8155.4174.90112.6Q136 W139 E140Q136-K142 VanDerWaalsContact OE1-CE 3.28Å; W139-K142 WeakPolarHBondContact O-CB 3.47Å; W139-K142 WeakPolarHBondContact O-CG 3.2Å; W139-K142 PolarHBondContact O-N 3.22Å; E140-K142 PolarHBondContact O-N 3.19Å
143L76.1Confident80.1Confident68 Ų6895.9 Ų95.936%0.35652%0.515SS..G310 helixtrans-93.5-1.8175.2-55.2-177.9000112.2W139 E140 K141 G145 L146W139-L143 HydrophobicContact CH2-CD1 4.5Å; W139-L143 HydrophobicContact CZ3-CD1 3.73Å; W139-L143 HydrophobicContact CZ3-CG 4.42Å; E140-L143 WeakPolarHBondContact O-CB 3.42Å; E140-L143 PolarHBondContact O-N 2.87Å; K141-L143 PolarHBondContact O-N 3.06Å; L143-G145 PolarHBondContact O-N 2.74Å; L143-L146 HydrophobicContact CD2-CD1 4.11Å; L143-L146 WeakPolarHBondContact O-CB 2.97Å; L143-L146 PolarHBondContact O-N 3.13Å
144G78Confident81.5Confident48 Ų4894.7 Ų94.750%0.49551%0.509SS..THydrogen-bonded Turntrans-63.6134.217700000111.3K141 L146K141-G144 PolarHBondContact O-N 3.32Å; K141-G144 VanDerWaalsContact O-N 3.1Å; G144-L146 VanDerWaalsContact C-N 3.26Å; G144-L146 PolarHBondContact O-N 2.89Å
145G78.9Confident82.5Confident77 Ų7793.6 Ų93.679%0.79450%0.496SS*.THydrogen-bonded Turntrans78.16.1-178.200000114.6L143L143-G145 PolarHBondContact O-N 2.74Å
146L83Confident83.3Confident119 Ų11989.9 Ų89.962%0.62349%0.49SS*.  trans-93.5130.7167.5-59-178.7000109.3L143 G144L143-L146 HydrophobicContact CD2-CD1 4.11Å; L143-L146 WeakPolarHBondContact O-CB 2.97Å; L143-L146 PolarHBondContact O-N 3.13Å; G144-L146 VanDerWaalsContact C-N 3.26Å; G144-L146 PolarHBondContact O-N 2.89Å
147D83.9Confident83.5Confident75 Ų7593.9 Ų93.940%0.40151%0.506SS..  trans-127.4147.7179.3-76.5-47.7000110F149 L155 K175D147-F149 HydrophobicContact CB-CE2 3.78Å; D147-F149 HydrophobicContact CB-CZ 4.14Å; D147-L155 HydrophobicContact CB-CD1 3.57Å; D147-K175 IonicContact OD1-NZ 3.37Å; D147-K175 PolarHBondContact OD1-NZ 3.27Å
148A84.9Confident83.6Confident63 Ų6393.2 Ų93.252%0.52151%0.505SS..  trans-92.5134.3175.700000109.3V156A148-V156 HydrophobicContact CB-CB 4.13Å; A148-V156 HydrophobicContact CB-CG2 4.35Å; A148-V156 WeakPolarHBondContact O-CB 3.43Å; A148-V156 PolarHBondContact O-N 3.44Å
149F88.8Confident83.8Confident126 Ų12696 Ų9655%0.55352%0.521SS*.BIsolated β-bridgetrans-120.7147176.3-64.1-92000109D147 E153 E154 L155D147-F149 HydrophobicContact CB-CE2 3.78Å; D147-F149 HydrophobicContact CB-CZ 4.14Å; F149-E153 WeakPolarHBondContact CD1-O 3.22Å; F149-E154 CarbonylContact C-O 3.59Å; F149-E154 VanDerWaalsContact CA-O 3.26Å; F149-E154 WeakPolarHBondContact CA-O 3.45Å; F149-L155 HydrophobicContact CD1-CB 4.37Å; F149-L155 HydrophobicContact CE1-CB 4.09Å; F149-L155 HydrophobicContact CE1-CD1 4.18Å; F149-L155 HydrophobicContact CZ-CD1 4.18Å
150D90.3Very high84.1Confident73 Ų7399.4 Ų99.439%0.3954%0.543SS..  trans-84.3-174.5174.871.711.4000112.1A152 E153 E154 V156D150-A152 PolarHBondContact O-N 3.34Å; D150-A152 VanDerWaalsContact OD1-CA 3.32Å; D150-A152 WeakPolarHBondContact OD1-CA 3.41Å; D150-A152 WeakPolarHBondContact OD1-CB 3.41Å; D150-A152 PolarHBondContact OD1-N 2.76Å; D150-E153 PolarHBondContact O-N 3.33Å; D150-E153 PolarHBondContact OD1-N 3.18Å; D150-E153 VanDerWaalsContact OD1-N 3.16Å; D150-E154 PolarHBondContact N-O 3.42Å; D150-E154 PolarHBondContact OD1-N 2.73Å; D150-V156 HydrophobicContact CB-CG2 4.23Å
151I93.2Very high84.6Confident182 Ų182100 Ų10093%0.93355%0.546SS*.THydrogen-bonded Turntrans-65.2-19.3179.359.2169.2000113.6E153I151-E153 VanDerWaalsContact C-N 3.3Å
152A93.5Very high85.1Confident66 Ų6699.7 Ų99.755%0.54555%0.554SS.*THydrogen-bonded Turntrans-93.69.2176.200000111.9D150 E154D150-A152 PolarHBondContact O-N 3.34Å; D150-A152 VanDerWaalsContact OD1-CA 3.32Å; D150-A152 WeakPolarHBondContact OD1-CA 3.41Å; D150-A152 WeakPolarHBondContact OD1-CB 3.41Å; D150-A152 PolarHBondContact OD1-N 2.76Å; A152-E154 HydrophobicContact CB-CG 4.28Å; A152-E154 PolarHBondContact O-N 3.05Å
153E89.8Confident85.3Confident169 Ų169102.4 Ų102.479%0.7957%0.566SS**  trans61.121.7-174.4-53.3-174.2165.300113.5F149 D150 I151F149-E153 WeakPolarHBondContact CD1-O 3.22Å; D150-E153 PolarHBondContact O-N 3.33Å; D150-E153 PolarHBondContact OD1-N 3.18Å; D150-E153 VanDerWaalsContact OD1-N 3.16Å; I151-E153 VanDerWaalsContact C-N 3.3Å
154E91.6Very high85.7Confident132 Ų132101.8 Ų101.862%0.61758%0.576SS**  trans-85.1139.5174.9-63.4-165.217000110.9F149 D150 A152 V156F149-E154 CarbonylContact C-O 3.59Å; F149-E154 VanDerWaalsContact CA-O 3.26Å; F149-E154 WeakPolarHBondContact CA-O 3.45Å; D150-E154 PolarHBondContact N-O 3.42Å; D150-E154 PolarHBondContact OD1-N 2.73Å; A152-E154 HydrophobicContact CB-CG 4.28Å; A152-E154 PolarHBondContact O-N 3.05Å; E154-V156 PolarHBondContact O-N 3.38Å
155L88.2Confident86.3Confident95 Ų95100.9 Ų100.950%0.49756%0.56SS.*BIsolated β-bridgetrans-65.2118.4179.8176.866.4000110.1D147 F149 K157D147-L155 HydrophobicContact CB-CD1 3.57Å; F149-L155 HydrophobicContact CD1-CB 4.37Å; F149-L155 HydrophobicContact CE1-CB 4.09Å; F149-L155 HydrophobicContact CE1-CD1 4.18Å; F149-L155 HydrophobicContact CZ-CD1 4.18Å; L155-K157 PolarHBondContact O-N 2.94Å; L155-K157 VanDerWaalsContact O-N 3.09Å
156V86.8Confident86.8Confident71 Ų71101.3 Ų101.343%0.4354%0.541SS..  trans-70.5110.6174.5-1780000108.7A148 D150 E154 T158A148-V156 HydrophobicContact CB-CB 4.13Å; A148-V156 HydrophobicContact CB-CG2 4.35Å; A148-V156 WeakPolarHBondContact O-CB 3.43Å; A148-V156 PolarHBondContact O-N 3.44Å; D150-V156 HydrophobicContact CB-CG2 4.23Å; E154-V156 PolarHBondContact O-N 3.38Å; V156-T158 PolarHBondContact O-N 2.97Å
157K82.9Confident87.1Confident163 Ų16396.9 Ų96.971%0.70952%0.524SS*.PPolyproline II helixtrans-66.3126.9179.8-164.1-177.4176.7-167.70110L155 D160L155-K157 PolarHBondContact O-N 2.94Å; L155-K157 VanDerWaalsContact O-N 3.09Å; K157-D160 IonicContact NZ-OD2 3.61Å
158T78.1Confident87.3Confident58 Ų5893.7 Ų93.736%0.35651%0.507SS..PPolyproline II helixtrans-73.4151.2172.248.20000111V156 K175V156-T158 PolarHBondContact O-N 2.97Å; T158-K175 HydrophobicContact CG2-CD 3.96Å; T158-K175 HydrophobicContact CG2-CG 3.89Å; T158-K175 VanDerWaalsContact OG1-CE 3.27Å; T158-K175 WeakPolarHBondContact OG1-CE 3.32Å
159M82.4Confident87Confident125 Ų12592.2 Ų92.262%0.61650%0.498SS*.PPolyproline II helixtrans-59.3144.6175.872.1-179.771.200111.4L161 L178M159-L161 HydrophobicContact CG-CD2 4.26Å; M159-L161 HydrophobicContact SD-CD2 4.42Å; M159-L178 HydrophobicContact CE-CD1 4.29Å; M159-L178 HydrophobicContact CE-CD2 4Å; M159-L178 HydrophobicContact CG-CD2 3.96Å; M159-L178 HydrophobicContact SD-CD1 3.93Å; M159-L178 HydrophobicContact SD-CD2 4.1Å
160D84.6Confident86.4Confident126 Ų12689.7 Ų89.767%0.67450%0.495SS*.PPolyproline II helixtrans-76.6131.5171-64.2-43.5000109.2K157K157-D160 IonicContact NZ-OD2 3.61Å
161L86.7Confident85.7Confident26 Ų2689.5 Ų89.514%0.13651%0.509CS..PPolyproline II helixtrans-83.8145.6-179.4-64.4-177.5000111.5M159 L165 D174 L177 L178M159-L161 HydrophobicContact CG-CD2 4.26Å; M159-L161 HydrophobicContact SD-CD2 4.42Å; L161-L165 HydrophobicContact CD1-CD2 4.23Å; L161-L165 HydrophobicContact CD2-CD2 4.06Å; L161-D174 HydrophobicContact CD1-CB 3.73Å; L161-D174 HydrophobicContact CG-CB 4.07Å; L161-L177 HydrophobicContact CD1-CB 4.21Å; L161-L177 HydrophobicContact CD1-CD2 3.61Å; L161-L177 HydrophobicContact CD1-CG 3.9Å; L161-L178 HydrophobicContact CD2-CD1 4.23Å
162P86.6Confident85Confident92 Ų9283.2 Ų83.260%0.59748%0.481SS*.PPolyproline II helixtrans-58.5145.4173.1-22.232.3000111.6G164 L165P162-G164 PolarHBondContact O-N 3.09Å; P162-L165 PolarHBondContact O-N 3.18Å
163K82.6Confident84.7Confident197 Ų19783.4 Ų83.486%0.85748%0.476SS*.THydrogen-bonded Turntrans-56.2-26.1-178.2-65.1-177.3179.7179.60114.6L165 Q166K163-L165 VanDerWaalsContact C-N 3.33Å; K163-Q166 PolarHBondContact O-NE2 2.92Å
164G84.7Confident84.6Confident54 Ų5479.5 Ų79.556%0.55746%0.46SS*.THydrogen-bonded Turntrans-76.2-18.8176.900000113.9P162 Q166P162-G164 PolarHBondContact O-N 3.09Å; G164-Q166 PolarHBondContact O-N 3.41Å
165L89.8Confident84.3Confident30 Ų3076.7 Ų76.716%0.15745%0.446CS..  trans-97.192.2-178.3-164.771.4000109.7L161 P162 K163 L177 I181 F218L161-L165 HydrophobicContact CD1-CD2 4.23Å; L161-L165 HydrophobicContact CD2-CD2 4.06Å; P162-L165 PolarHBondContact O-N 3.18Å; K163-L165 VanDerWaalsContact C-N 3.33Å; L165-L177 HydrophobicContact CG-CD2 4.25Å; L165-I181 HydrophobicContact CD1-CD1 3.81Å; L165-I181 HydrophobicContact CD2-CD1 3.67Å; L165-I181 HydrophobicContact CG-CD1 4.01Å; L165-F218 HydrophobicContact CD1-CD1 3.7Å; L165-F218 HydrophobicContact CD1-CD2 4.35Å; L165-F218 HydrophobicContact CD1-CE1 3.64Å; L165-F218 HydrophobicContact CD1-CE2 4.3Å; L165-F218 HydrophobicContact CD1-CG 4.07Å; L165-F218 HydrophobicContact CD1-CZ 3.96Å
166Q90.8Very high84.1Confident86 Ų8672.8 Ų72.840%0.40243%0.426SS..  trans-114139.7-175.2-64.9178.811.300111.2K163 G164 C215 K216K163-Q166 PolarHBondContact O-NE2 2.92Å; G164-Q166 PolarHBondContact O-N 3.41Å; Q166-C215 CarbonylContact O-C 3.51Å; Q166-C215 VanDerWaalsContact O-CA 3.23Å; Q166-C215 WeakPolarHBondContact O-CA 3.19Å; Q166-C215 WeakPolarHBondContact O-CB 3.42Å; Q166-K216 HydrophobicContact CB-CB 4.47Å; Q166-K216 HydrophobicContact CB-CD 3.94Å; Q166-K216 HydrophobicContact CB-CG 4.15Å; Q166-K216 PolarHBondContact O-N 3.39Å
167G90Very high84.2Confident26 Ų2669.5 Ų69.527%0.26841%0.406SS..BIsolated β-bridgetrans-72.7153.6175.400000112.5C172 L214G167-C172 VanDerWaalsContact CA-SG 3.51Å; G167-L214 WeakPolarHBondContact CA-O 3.35Å
168V87.6Confident84.5Confident7 Ų764.1 Ų64.14%0.04239%0.385CS..  trans-126.4146.7169.5-64.10000111.2Q195 V200 E201 L214 K216V168-Q195 HydrophobicContact CG2-CB 4.27Å; V168-Q195 HydrophobicContact CG2-CG 3.69Å; V168-V200 HydrophobicContact CB-CG1 4.26Å; V168-V200 HydrophobicContact CG1-CG1 4.35Å; V168-V200 HydrophobicContact CG2-CG1 4.2Å; V168-E201 HydrophobicContact CG1-CG 4.3Å; V168-L214 VanDerWaalsContact CG2-C 3.46Å; V168-L214 HydrophobicContact CG2-CB 4.43Å; V168-L214 PolarHBondContact N-O 3Å; V168-K216 HydrophobicContact CG1-CB 4.28Å; V168-K216 HydrophobicContact CG1-CD 4.48Å; V168-K216 HydrophobicContact CG1-CG 3.35Å
169G78.7Confident84.8Confident33 Ų3363.3 Ų63.334%0.3438%0.381SS..SBendtrans97.2173.3-179.900000113.9G171G169-G171 PolarHBondContact O-N 2.98Å
170P75.1Confident85Confident73 Ų7357.8 Ų57.847%0.47436%0.356SS..THydrogen-bonded Turntrans-73.5125-166.125.9-32.7000112.4K141K141-P170 WeakPolarHBondContact CE-O 3.16Å; K141-P170 PolarHBondContact NZ-O 3.25Å
171G75.3Confident85.2Confident68 Ų6852.8 Ų52.870%0.70133%0.329SS*.THydrogen-bonded Turntrans73.427.2173.700000114.2G169G169-G171 PolarHBondContact O-N 2.98Å
172C80.4Confident85.3Confident50 Ų5054 Ų5434%0.33834%0.343SS..  trans-72.1127174.5-167.70000110.4G167G167-C172 VanDerWaalsContact CA-SG 3.51Å
173T86.8Confident85.2Confident71 Ų7151.1 Ų51.144%0.43633%0.325SS..  trans-113162.8168.864.60000109.7K175 T176 L177T173-K175 PolarHBondContact O-N 3.49Å; T173-T176 PolarHBondContact N-OG1 2.87Å; T173-T176 PolarHBondContact O-N 3.01Å; T173-T176 VanDerWaalsContact O-N 3.13Å; T173-T176 PolarHBondContact O-OG1 2.88Å; T173-T176 PolarHBondContact OG1-N 3.34Å; T173-T176 PolarHBondContact OG1-OG1 3.39Å; T173-T176 VanDerWaalsContact OG1-OG1 3.06Å; T173-L177 WeakPolarHBondContact O-CB 3.49Å; T173-L177 PolarHBondContact O-N 3.4Å
174D87.5Confident85.4Confident87 Ų8743 Ų4347%0.46529%0.294SS..Hα-helixtrans-57.6-37.7177.4-66.8-3.6000112L161 L177 L178L161-D174 HydrophobicContact CD1-CB 3.73Å; L161-D174 HydrophobicContact CG-CB 4.07Å; D174-L177 PolarHBondContact O-N 3.12Å; D174-L178 WeakPolarHBondContact O-CB 3.47Å; D174-L178 PolarHBondContact O-N 2.97Å
175K84.7Confident85.6Confident72 Ų7245.8 Ų45.831%0.31330%0.296SS..Hα-helixtrans-61.6-46.7175.9-58.5-170.5175.1170.80112.3D147 T158 T173 L177 S179D147-K175 IonicContact OD1-NZ 3.37Å; D147-K175 PolarHBondContact OD1-NZ 3.27Å; T158-K175 HydrophobicContact CG2-CD 3.96Å; T158-K175 HydrophobicContact CG2-CG 3.89Å; T158-K175 VanDerWaalsContact OG1-CE 3.27Å; T158-K175 WeakPolarHBondContact OG1-CE 3.32Å; T173-K175 PolarHBondContact O-N 3.49Å; K175-L177 VanDerWaalsContact C-N 3.35Å; K175-S179 WeakPolarHBondContact O-CB 3.23Å; K175-S179 PolarHBondContact O-N 3.08Å; K175-S179 PolarHBondContact O-OG 2.98Å
176T85.2Confident85.5Confident14 Ų1452.6 Ų52.69%0.08633%0.327CS..Hα-helixtrans-69.1-35.1178.850.80000112.2T173 S179 A180T173-T176 PolarHBondContact N-OG1 2.87Å; T173-T176 PolarHBondContact O-N 3.01Å; T173-T176 VanDerWaalsContact O-N 3.13Å; T173-T176 PolarHBondContact O-OG1 2.88Å; T173-T176 PolarHBondContact OG1-N 3.34Å; T173-T176 PolarHBondContact OG1-OG1 3.39Å; T173-T176 VanDerWaalsContact OG1-OG1 3.06Å; T176-S179 PolarHBondContact O-N 3.42Å; T176-A180 WeakPolarHBondContact O-CB 3.27Å; T176-A180 PolarHBondContact O-N 3.19Å
177L88.6Confident85.1Confident2 Ų251.6 Ų51.61%0.0133%0.326CS..Hα-helixtrans-64.8-48.1175.5171.655.9000111.2L161 L165 T173 D174 K175 S179 A180 I181 C215L161-L177 HydrophobicContact CD1-CB 4.21Å; L161-L177 HydrophobicContact CD1-CD2 3.61Å; L161-L177 HydrophobicContact CD1-CG 3.9Å; L165-L177 HydrophobicContact CG-CD2 4.25Å; T173-L177 WeakPolarHBondContact O-CB 3.49Å; T173-L177 PolarHBondContact O-N 3.4Å; D174-L177 PolarHBondContact O-N 3.12Å; K175-L177 VanDerWaalsContact C-N 3.35Å; L177-S179 VanDerWaalsContact C-N 3.31Å; L177-S179 PolarHBondContact O-N 2.97Å; L177-A180 PolarHBondContact O-N 3.06Å; L177-I181 HydrophobicContact CD1-CD1 3.69Å; L177-I181 HydrophobicContact CD1-CG1 4.16Å; L177-I181 HydrophobicContact CG-CD1 4.05Å; L177-I181 WeakPolarHBondContact O-CG1 3.37Å; L177-I181 PolarHBondContact O-N 3.14Å; L177-C215 HydrophobicContact CD1-CB 3.39Å
178L88.6Confident84.6Confident50 Ų5053.2 Ų53.226%0.26233%0.333SS..Hα-helixtrans-59-44.5176.2-176.465.1000111.2M159 L161 D174 A180 I181 A182M159-L178 HydrophobicContact CE-CD1 4.29Å; M159-L178 HydrophobicContact CE-CD2 4Å; M159-L178 HydrophobicContact CG-CD2 3.96Å; M159-L178 HydrophobicContact SD-CD1 3.93Å; M159-L178 HydrophobicContact SD-CD2 4.1Å; L161-L178 HydrophobicContact CD2-CD1 4.23Å; D174-L178 WeakPolarHBondContact O-CB 3.47Å; D174-L178 PolarHBondContact O-N 2.97Å; L178-A180 VanDerWaalsContact C-N 3.33Å; L178-A180 PolarHBondContact O-N 3.48Å; L178-I181 PolarHBondContact O-N 3.49Å; L178-A182 VanDerWaalsContact O-CB 3.31Å; L178-A182 WeakPolarHBondContact O-CB 3.15Å; L178-A182 PolarHBondContact O-N 2.92Å
179S85.1Confident84.6Confident40 Ų4058.2 Ų58.228%0.2838%0.376SS..Hα-helixtrans-60.6-40.8176.6-59.50000112.4K175 T176 L177 S183K175-S179 WeakPolarHBondContact O-CB 3.23Å; K175-S179 PolarHBondContact O-N 3.08Å; K175-S179 PolarHBondContact O-OG 2.98Å; T176-S179 PolarHBondContact O-N 3.42Å; L177-S179 VanDerWaalsContact C-N 3.31Å; L177-S179 PolarHBondContact O-N 2.97Å; S179-S183 VanDerWaalsContact O-CB 3.32Å; S179-S183 WeakPolarHBondContact O-CB 3.5Å; S179-S183 PolarHBondContact O-N 2.86Å; S179-S183 PolarHBondContact O-OG 2.81Å
180A85.9Confident85.1Confident9 Ų959.1 Ų59.17%0.07438%0.38CS..Hα-helixtrans-66.4-43.4177.600000112.1T176 L177 L178 S183 A184 P213T176-A180 WeakPolarHBondContact O-CB 3.27Å; T176-A180 PolarHBondContact O-N 3.19Å; L177-A180 PolarHBondContact O-N 3.06Å; L178-A180 VanDerWaalsContact C-N 3.33Å; L178-A180 PolarHBondContact O-N 3.48Å; A180-S183 PolarHBondContact O-N 3.01Å; A180-A184 WeakPolarHBondContact O-CB 3.41Å; A180-A184 PolarHBondContact O-N 2.72Å; A180-P213 HydrophobicContact CB-CB 4.25Å
181I89.1Confident85.8Confident21 Ų2160.6 Ų60.611%0.10839%0.389CS..Hα-helixtrans-66.3-47.9177.7-67.2167.2000110.5L165 L177 L178 S183 A184 L185 I192 P213L165-I181 HydrophobicContact CD1-CD1 3.81Å; L165-I181 HydrophobicContact CD2-CD1 3.67Å; L165-I181 HydrophobicContact CG-CD1 4.01Å; L177-I181 HydrophobicContact CD1-CD1 3.69Å; L177-I181 HydrophobicContact CD1-CG1 4.16Å; L177-I181 HydrophobicContact CG-CD1 4.05Å; L177-I181 WeakPolarHBondContact O-CG1 3.37Å; L177-I181 PolarHBondContact O-N 3.14Å; L178-I181 PolarHBondContact O-N 3.49Å; I181-S183 VanDerWaalsContact C-N 3.28Å; I181-S183 PolarHBondContact O-N 2.82Å; I181-A184 WeakPolarHBondContact O-CB 3.47Å; I181-A184 PolarHBondContact O-N 3.04Å; I181-A184 VanDerWaalsContact O-N 3.12Å; I181-L185 HydrophobicContact CG2-CD1 4.14Å; I181-L185 HydrophobicContact CG2-CG 4.44Å; I181-L185 WeakPolarHBondContact O-CG 3.43Å; I181-L185 PolarHBondContact O-N 3.5Å; I181-I192 HydrophobicContact CG2-CD1 4.13Å; I181-P213 HydrophobicContact CG1-CB 4.29Å; I181-P213 HydrophobicContact CG1-CG 4.19Å
182A88.4Confident86.6Confident52 Ų5259 Ų5943%0.4336%0.364SS..Hα-helixtrans-57.6-42.8177.800000111.5L178 L185 H186L178-A182 VanDerWaalsContact O-CB 3.31Å; L178-A182 WeakPolarHBondContact O-CB 3.15Å; L178-A182 PolarHBondContact O-N 2.92Å; A182-L185 PolarHBondContact O-N 3.38Å; A182-H186 WeakPolarHBondContact O-CB 2.95Å; A182-H186 PolarHBondContact O-N 3.08Å
183S84.9Confident87.2Confident31 Ų3159 Ų5922%0.21736%0.363CS..Hα-helixtrans-66.5-38.6177.1-59.40000112.5W139 S179 A180 I181 H186 T187W139-S183 WeakPolarHBondContact CH2-OG 3.44Å; W139-S183 WeakPolarHBondContact CZ2-OG 3.49Å; S179-S183 VanDerWaalsContact O-CB 3.32Å; S179-S183 WeakPolarHBondContact O-CB 3.5Å; S179-S183 PolarHBondContact O-N 2.86Å; S179-S183 PolarHBondContact O-OG 2.81Å; A180-S183 PolarHBondContact O-N 3.01Å; I181-S183 VanDerWaalsContact C-N 3.28Å; I181-S183 PolarHBondContact O-N 2.82Å; S183-H186 PolarHBondContact O-N 3.34Å; S183-T187 VanDerWaalsContact O-CB 3.29Å; S183-T187 WeakPolarHBondContact O-CB 3.34Å; S183-T187 PolarHBondContact O-N 3.13Å; S183-T187 PolarHBondContact O-OG1 2.92Å
184A87.4Confident87.5Confident26 Ų2655.7 Ų55.722%0.21534%0.343CS..Hα-helixtrans-64-44.9175.700000111.6A180 I181 H186 T187 S188 I192 P213A180-A184 WeakPolarHBondContact O-CB 3.41Å; A180-A184 PolarHBondContact O-N 2.72Å; I181-A184 WeakPolarHBondContact O-CB 3.47Å; I181-A184 PolarHBondContact O-N 3.04Å; I181-A184 VanDerWaalsContact O-N 3.12Å; A184-H186 VanDerWaalsContact C-N 3.31Å; A184-H186 PolarHBondContact O-N 3.38Å; A184-T187 PolarHBondContact O-N 2.92Å; A184-S188 WeakPolarHBondContact O-CB 3.28Å; A184-S188 PolarHBondContact O-N 2.85Å; A184-I192 HydrophobicContact CB-CD1 3.75Å; A184-I192 HydrophobicContact CB-CG1 4.42Å; A184-P213 HydrophobicContact CB-CG 4.43Å
185L88.8Confident87.7Confident114 Ų11451.9 Ų51.960%0.59732%0.322SS*.Hα-helixtrans-61.3-38.7175.1-70.8173.4000112.1I181 A182 I192I181-L185 HydrophobicContact CG2-CD1 4.14Å; I181-L185 HydrophobicContact CG2-CG 4.44Å; I181-L185 WeakPolarHBondContact O-CG 3.43Å; I181-L185 PolarHBondContact O-N 3.5Å; A182-L185 PolarHBondContact O-N 3.38Å; L185-I192 HydrophobicContact CB-CD1 4.39Å; L185-I192 HydrophobicContact CD1-CD1 4.47Å; L185-I192 HydrophobicContact CD2-CD1 3.36Å; L185-I192 HydrophobicContact CD2-CG1 4.11Å; L185-I192 HydrophobicContact CG-CD1 3.42Å; L185-I192 VanDerWaalsContact CG-CD1 3.42Å
186H86Confident87.9Confident173 Ų17354.8 Ų54.880%0.80134%0.34SS*.Hα-helixtrans-74.5-36.6-179-172.671.2000112.8A182 S183 A184A182-H186 WeakPolarHBondContact O-CB 2.95Å; A182-H186 PolarHBondContact O-N 3.08Å; S183-H186 PolarHBondContact O-N 3.34Å; A184-H186 VanDerWaalsContact C-N 3.31Å; A184-H186 PolarHBondContact O-N 3.38Å
187T82.4Confident88.1Confident65 Ų6556.4 Ų56.440%0.39935%0.352SS..Hα-helixtrans-88.9-20-172.6-48.30000112.7S183 A184S183-T187 VanDerWaalsContact O-CB 3.29Å; S183-T187 WeakPolarHBondContact O-CB 3.34Å; S183-T187 PolarHBondContact O-N 3.13Å; S183-T187 PolarHBondContact O-OG1 2.92Å; A184-T187 PolarHBondContact O-N 2.92Å
188S80.9Confident88Confident59 Ų5960.1 Ų60.141%0.41338%0.383SS..  trans-143.2137.3-172-1760000111.6A184 A190A184-S188 WeakPolarHBondContact O-CB 3.28Å; A184-S188 PolarHBondContact O-N 2.85Å; S188-A190 VanDerWaalsContact OG-CB 3.22Å; S188-A190 WeakPolarHBondContact OG-CB 3.36Å; S188-A190 PolarHBondContact OG-N 3.02Å
189A86.6Confident87.9Confident113 Ų11359 Ų5993%0.93438%0.382SS*.  trans-84.52.416800000112.8
190A88.8Confident88Confident52 Ų5257.5 Ų57.543%0.4337%0.37SS..SBendtrans-71.2148.8178.500000111.2S188 I192S188-A190 VanDerWaalsContact OG-CB 3.22Å; S188-A190 WeakPolarHBondContact OG-CB 3.36Å; S188-A190 PolarHBondContact OG-N 3.02Å; A190-I192 PolarHBondContact O-N 3.29Å
191P90.9Very high87.8Confident103 Ų10362.2 Ų62.267%0.66939%0.391SS*.  trans-57139.4176.5-24.233.7000112.4T193 Q212P191-T193 HydrophobicContact CB-CG2 4.38Å; P191-Q212 PolarHBondContact O-NE2 3.25Å
192I92Very high87.7Confident35 Ų3570.3 Ų70.318%0.17943%0.425CS..  trans-93.1109.2171.4-61.4-174.1000108.2I181 A184 L185 A190 P213 F218I181-I192 HydrophobicContact CG2-CD1 4.13Å; A184-I192 HydrophobicContact CB-CD1 3.75Å; A184-I192 HydrophobicContact CB-CG1 4.42Å; L185-I192 HydrophobicContact CB-CD1 4.39Å; L185-I192 HydrophobicContact CD1-CD1 4.47Å; L185-I192 HydrophobicContact CD2-CD1 3.36Å; L185-I192 HydrophobicContact CD2-CG1 4.11Å; L185-I192 HydrophobicContact CG-CD1 3.42Å; L185-I192 VanDerWaalsContact CG-CD1 3.42Å; A190-I192 PolarHBondContact O-N 3.29Å; I192-P213 HydrophobicContact CG2-CG 3.65Å; I192-F218 HydrophobicContact CG2-CE1 4.05Å; I192-F218 HydrophobicContact CG2-CZ 4.07Å
193T92.6Very high87.5Confident51 Ų5171.5 Ų71.531%0.31342%0.424SS..  trans-112.9-12179.4620000112.5P191 Q212 A217 F218P191-T193 HydrophobicContact CB-CG2 4.38Å; T193-Q212 PolarHBondContact OG1-OE1 3.21Å; T193-A217 VanDerWaalsContact O-CA 3.28Å; T193-A217 WeakPolarHBondContact O-CA 3.37Å; T193-F218 PolarHBondContact O-N 3.03Å
194G92.2Very high87.2Confident0 Ų071.6 Ų71.60%042%0.424CS..  trans73-168.2-173.100000113.7L196 Q212 C215G194-L196 PolarHBondContact O-N 2.9Å; G194-Q212 WeakPolarHBondContact O-CG 2.83Å; G194-C215 WeakPolarHBondContact CA-SG 3.37Å
195Q92.3Very high86.8Confident8 Ų873.9 Ų73.94%0.03745%0.451CS..BIsolated β-bridgetrans-82.2107.8-179.4-57.6-60.5-39.900110.5V168 S197 V200 L208 N209 Q212 P213 C215 A217V168-Q195 HydrophobicContact CG2-CB 4.27Å; V168-Q195 HydrophobicContact CG2-CG 3.69Å; Q195-S197 VanDerWaalsContact C-N 3.35Å; Q195-S197 PolarHBondContact O-N 3.37Å; Q195-V200 HydrophobicContact CB-CB 4.5Å; Q195-V200 HydrophobicContact CB-CG1 3.99Å; Q195-V200 HydrophobicContact CG-CG1 4.47Å; Q195-V200 HydrophobicContact CG-CG2 4.34Å; Q195-L208 HydrophobicContact CG-CD1 4.31Å; Q195-N209 PolarHBondContact NE2-O 3.15Å; Q195-Q212 PolarHBondContact NE2-O 2.85Å; Q195-P213 PolarHBondContact NE2-O 3.01Å; Q195-C215 WeakPolarHBondContact CB-O 3.09Å; Q195-C215 WeakPolarHBondContact CG-O 3.41Å; Q195-C215 PolarHBondContact N-O 2.75Å; Q195-A217 PolarHBondContact O-N 2.87Å
196L90.3Very high86.4Confident133 Ų13373.2 Ų73.270%0.69645%0.451SS*.  trans-70.6-27.6-177.3-60.1-179.8000113.8G194 A217G194-L196 PolarHBondContact O-N 2.9Å; L196-A217 HydrophobicContact CD2-CB 3.9Å
197S88.8Confident86.4Confident47 Ų4771.8 Ų71.833%0.32944%0.439SS..  trans-96.6118.5-177.4-177.20000111Q195 A199 V200Q195-S197 VanDerWaalsContact C-N 3.35Å; Q195-S197 PolarHBondContact O-N 3.37Å; S197-A199 PolarHBondContact O-N 2.78Å; S197-A199 VanDerWaalsContact O-N 3.11Å; S197-A199 WeakPolarHBondContact OG-CB 3.15Å; S197-A199 PolarHBondContact OG-N 3.41Å; S197-V200 WeakPolarHBondContact O-CB 3.13Å; S197-V200 WeakPolarHBondContact O-CG1 3.31Å; S197-V200 PolarHBondContact O-N 3.44Å; S197-V200 VanDerWaalsContact O-N 3.07Å
198A85.3Confident86.6Confident81 Ų8170 Ų7067%0.66943%0.426SS*.THydrogen-bonded Turntrans-61.9-15.9171.200000113V200 E201A198-V200 PolarHBondContact O-N 3.49Å; A198-E201 PolarHBondContact O-N 2.83Å
199A86.7Confident87Confident27 Ų2770.3 Ų70.322%0.22342%0.423CS..Hα-helixtrans-64.5-16.517400000112.9S197 E201 K202 N203 W207S197-A199 PolarHBondContact O-N 2.78Å; S197-A199 VanDerWaalsContact O-N 3.11Å; S197-A199 WeakPolarHBondContact OG-CB 3.15Å; S197-A199 PolarHBondContact OG-N 3.41Å; A199-E201 PolarHBondContact O-N 3.4Å; A199-K202 PolarHBondContact O-N 2.98Å; A199-K202 VanDerWaalsContact O-N 3.12Å; A199-N203 PolarHBondContact O-N 3.44Å; A199-W207 HydrophobicContact CB-CB 4.1Å; A199-W207 HydrophobicContact CB-CD2 3.85Å; A199-W207 HydrophobicContact CB-CG 3.61Å
200V86.8Confident86.9Confident7 Ų769 Ų694%0.04240%0.404CS..Hα-helixtrans-57.7-34.6174.575.60000112.1V168 Q195 S197 A198 K202 N203 P204 L208V168-V200 HydrophobicContact CB-CG1 4.26Å; V168-V200 HydrophobicContact CG1-CG1 4.35Å; V168-V200 HydrophobicContact CG2-CG1 4.2Å; Q195-V200 HydrophobicContact CB-CB 4.5Å; Q195-V200 HydrophobicContact CB-CG1 3.99Å; Q195-V200 HydrophobicContact CG-CG1 4.47Å; Q195-V200 HydrophobicContact CG-CG2 4.34Å; S197-V200 WeakPolarHBondContact O-CB 3.13Å; S197-V200 WeakPolarHBondContact O-CG1 3.31Å; S197-V200 PolarHBondContact O-N 3.44Å; S197-V200 VanDerWaalsContact O-N 3.07Å; A198-V200 PolarHBondContact O-N 3.49Å; V200-K202 VanDerWaalsContact C-N 3.34Å; V200-N203 CarbonylContact O-C 3.51Å; V200-P204 VanDerWaalsContact O-CA 3.31Å; V200-P204 WeakPolarHBondContact O-CA 2.94Å; V200-P204 WeakPolarHBondContact O-CD 3.37Å; V200-P204 WeakPolarHBondContact O-CG 3.37Å; V200-P204 VanDerWaalsContact O-N 3.09Å; V200-L208 HydrophobicContact CG2-CB 4.23Å; V200-L208 HydrophobicContact CG2-CD1 3.71Å
201E83.2Confident86.8Confident108 Ų10870.7 Ų70.751%0.50541%0.412SS..Hα-helixtrans-72.3-31.6178.9-65.8-174.7163.100112V168 A198 A199 K216V168-E201 HydrophobicContact CG1-CG 4.3Å; A198-E201 PolarHBondContact O-N 2.83Å; A199-E201 PolarHBondContact O-N 3.4Å; E201-K216 WeakPolarHBondContact OE1-CE 2.96Å; E201-K216 IonicContact OE1-NZ 3.39Å
202K85.9Confident86.8Confident192 Ų19267 Ų6784%0.83539%0.387SS*.Hα-helixtrans-78.1-43.4179.9-65.2-176.6179.9-178.80112A199 V200A199-K202 PolarHBondContact O-N 2.98Å; A199-K202 VanDerWaalsContact O-N 3.12Å; V200-K202 VanDerWaalsContact C-N 3.34Å
203N83.9Confident86.7Confident76 Ų7665.9 Ų65.941%0.40638%0.381SS..  trans-147.786.1178-169.6-18.6000110.9A199 V200 G205 V206 W207A199-N203 PolarHBondContact O-N 3.44Å; V200-N203 CarbonylContact O-C 3.51Å; N203-G205 PolarHBondContact O-N 3.49Å; N203-G205 PolarHBondContact OD1-N 2.63Å; N203-V206 PolarHBondContact O-N 3.25Å; N203-W207 PolarHBondContact O-N 2.81Å
204P79.4Confident86.5Confident33 Ų3364.4 Ų64.421%0.21437%0.371CS..Hα-helixtrans-59.9-30.6178.9-17.424.1000112.5F138 V200 V206 L208F138-P204 HydrophobicContact CZ-CB 4.5Å; V200-P204 VanDerWaalsContact O-CA 3.31Å; V200-P204 WeakPolarHBondContact O-CA 2.94Å; V200-P204 WeakPolarHBondContact O-CD 3.37Å; V200-P204 WeakPolarHBondContact O-CG 3.37Å; V200-P204 VanDerWaalsContact O-N 3.09Å; P204-V206 PolarHBondContact O-N 3.34Å; P204-L208 WeakPolarHBondContact O-CB 3.17Å; P204-L208 PolarHBondContact O-N 3.16Å
205G78.1Confident86.4Confident75 Ų7564.4 Ų64.477%0.77337%0.371SS*.Hα-helixtrans-64.4-24.2-177.300000114.2N203N203-G205 PolarHBondContact O-N 3.49Å; N203-G205 PolarHBondContact OD1-N 2.63Å
206V82.3Confident86.4Confident99 Ų9967.5 Ų67.560%0.639%0.385SS*.Hα-helixtrans-105.1-40.6-178179.40000111.8N203 P204N203-V206 PolarHBondContact O-N 3.25Å; P204-V206 PolarHBondContact O-N 3.34Å
207W85.5Confident86.5Confident144 Ų14463.6 Ų63.655%0.54537%0.372SS..Hα-helixtrans-102.3-0.9-167-61.5106.2000114.5A199 N203 N209A199-W207 HydrophobicContact CB-CB 4.1Å; A199-W207 HydrophobicContact CB-CD2 3.85Å; A199-W207 HydrophobicContact CB-CG 3.61Å; N203-W207 PolarHBondContact O-N 2.81Å; W207-N209 PolarHBondContact O-N 3.07Å
208L87.3Confident86.6Confident26 Ų2663.9 Ų63.914%0.13637%0.367CS..  trans-72124.2-178-177.671.9000111.6L137 Q195 V200 P204 T210 L214L137-L208 HydrophobicContact CB-CD2 4.29Å; L137-L208 HydrophobicContact CD1-CD2 4.05Å; L137-L208 HydrophobicContact CD2-CD2 4.22Å; L137-L208 HydrophobicContact CG-CD2 4.41Å; Q195-L208 HydrophobicContact CG-CD1 4.31Å; V200-L208 HydrophobicContact CG2-CB 4.23Å; V200-L208 HydrophobicContact CG2-CD1 3.71Å; P204-L208 WeakPolarHBondContact O-CB 3.17Å; P204-L208 PolarHBondContact O-N 3.16Å; L208-T210 PolarHBondContact O-N 3.17Å; L208-L214 HydrophobicContact CD1-CD2 3.31Å; L208-L214 HydrophobicContact CD2-CD2 4.02Å; L208-L214 HydrophobicContact CG-CD2 4.27Å
209N88.3Confident86.8Confident66 Ų6667.1 Ų67.135%0.35337%0.371SS..  trans-80.8107167.1-176.53.2000110Q195 W207 S211 Q212Q195-N209 PolarHBondContact NE2-O 3.15Å; W207-N209 PolarHBondContact O-N 3.07Å; N209-S211 PolarHBondContact ND2-OG 3Å; N209-S211 PolarHBondContact O-N 2.96Å; N209-S211 WeakPolarHBondContact OD1-CB 3.38Å; N209-S211 PolarHBondContact OD1-N 3.25Å; N209-S211 PolarHBondContact OD1-OG 3.2Å; N209-Q212 WeakPolarHBondContact ND2-CG 3.31Å; N209-Q212 PolarHBondContact O-N 3.46Å
210T85.2Confident87Confident87 Ų8770.1 Ų70.153%0.53439%0.387SS..THydrogen-bonded Turntrans-69.1-9.6179.968.30000114.7L137 L208L137-T210 HydrophobicContact CD2-CG2 3.5Å; L208-T210 PolarHBondContact O-N 3.17Å
211S86.6Confident87.2Confident86 Ų8672.9 Ų72.960%0.60140%0.404SS*.THydrogen-bonded Turntrans-91.8-4.617783.50000113.5N209N209-S211 PolarHBondContact ND2-OG 3Å; N209-S211 PolarHBondContact O-N 2.96Å; N209-S211 WeakPolarHBondContact OD1-CB 3.38Å; N209-S211 PolarHBondContact OD1-N 3.25Å; N209-S211 PolarHBondContact OD1-OG 3.2Å
212Q90.3Very high87.8Confident27 Ų2774.2 Ų74.213%0.12642%0.415CS..SBendtrans-123.5148.2-178.7-70.4-65.1-35.400109.3P191 T193 G194 Q195 N209P191-Q212 PolarHBondContact O-NE2 3.25Å; T193-Q212 PolarHBondContact OG1-OE1 3.21Å; G194-Q212 WeakPolarHBondContact O-CG 2.83Å; Q195-Q212 PolarHBondContact NE2-O 2.85Å; N209-Q212 WeakPolarHBondContact ND2-CG 3.31Å; N209-Q212 PolarHBondContact O-N 3.46Å
213P89.9Confident88.2Confident11 Ų1168.8 Ų68.87%0.07139%0.392CS..  trans-63.9165.217726.3-32.3000111.6A180 I181 A184 I192 Q195 C215A180-P213 HydrophobicContact CB-CB 4.25Å; I181-P213 HydrophobicContact CG1-CB 4.29Å; I181-P213 HydrophobicContact CG1-CG 4.19Å; A184-P213 HydrophobicContact CB-CG 4.43Å; I192-P213 HydrophobicContact CG2-CG 3.65Å; Q195-P213 PolarHBondContact NE2-O 3.01Å; P213-C215 PolarHBondContact O-N 3.34Å
214L87.9Confident88.6Confident19 Ų1968.6 Ų68.610%0.09939%0.391CS..SBendtrans-76.355.5179.1-61.7-179.5000112.1F138 E140 G167 V168 L208F138-L214 HydrophobicContact CD1-CD1 3.44Å; F138-L214 VanDerWaalsContact CD1-CD1 3.44Å; F138-L214 HydrophobicContact CE1-CD1 3.67Å; F138-L214 HydrophobicContact CE1-CD2 4.26Å; E140-L214 VanDerWaalsContact OE1-CD1 3.24Å; E140-L214 WeakPolarHBondContact OE1-CD1 3.24Å; G167-L214 WeakPolarHBondContact CA-O 3.35Å; V168-L214 VanDerWaalsContact CG2-C 3.46Å; V168-L214 HydrophobicContact CG2-CB 4.43Å; V168-L214 PolarHBondContact N-O 3Å; L208-L214 HydrophobicContact CD1-CD2 3.31Å; L208-L214 HydrophobicContact CD2-CD2 4.02Å; L208-L214 HydrophobicContact CG-CD2 4.27Å
215C91.6Very high89.3Confident0 Ų070.7 Ų70.70%040%0.4CS..BIsolated β-bridgetrans-124.2155.2174.771.10000111.3Q166 L177 G194 Q195 P213Q166-C215 CarbonylContact O-C 3.51Å; Q166-C215 VanDerWaalsContact O-CA 3.23Å; Q166-C215 WeakPolarHBondContact O-CA 3.19Å; Q166-C215 WeakPolarHBondContact O-CB 3.42Å; L177-C215 HydrophobicContact CD1-CB 3.39Å; G194-C215 WeakPolarHBondContact CA-SG 3.37Å; Q195-C215 WeakPolarHBondContact CB-O 3.09Å; Q195-C215 WeakPolarHBondContact CG-O 3.41Å; Q195-C215 PolarHBondContact N-O 2.75Å; P213-C215 PolarHBondContact O-N 3.34Å
216K91.4Very high90.2Very high73 Ų7372.6 Ų72.632%0.31738%0.384SS..BIsolated β-bridgetrans-60.2153.1169.8-69.2-170.4-177.91680109.4Q166 V168 E201 F218Q166-K216 HydrophobicContact CB-CB 4.47Å; Q166-K216 HydrophobicContact CB-CD 3.94Å; Q166-K216 HydrophobicContact CB-CG 4.15Å; Q166-K216 PolarHBondContact O-N 3.39Å; V168-K216 HydrophobicContact CG1-CB 4.28Å; V168-K216 HydrophobicContact CG1-CD 4.48Å; V168-K216 HydrophobicContact CG1-CG 3.35Å; E201-K216 WeakPolarHBondContact OE1-CE 2.96Å; E201-K216 IonicContact OE1-NZ 3.39Å; K216-F218 PolarHBondContact O-N 2.8Å
217A92.1Very high90.7Very high51 Ų5173.2 Ų73.242%0.42138%0.378SS..  trans-57.1132.2170.500000110.7T193 Q195 L196T193-A217 VanDerWaalsContact O-CA 3.28Å; T193-A217 WeakPolarHBondContact O-CA 3.37Å; Q195-A217 PolarHBondContact O-N 2.87Å; L196-A217 HydrophobicContact CD2-CB 3.9Å
218F90.9Very high91.1Very high54 Ų5471.7 Ų71.724%0.23738%0.377CS..  trans-138.1156.2176.171.1-84000109.4L165 I192 T193 K216 V220L165-F218 HydrophobicContact CD1-CD1 3.7Å; L165-F218 HydrophobicContact CD1-CD2 4.35Å; L165-F218 HydrophobicContact CD1-CE1 3.64Å; L165-F218 HydrophobicContact CD1-CE2 4.3Å; L165-F218 HydrophobicContact CD1-CG 4.07Å; L165-F218 HydrophobicContact CD1-CZ 3.96Å; I192-F218 HydrophobicContact CG2-CE1 4.05Å; I192-F218 HydrophobicContact CG2-CZ 4.07Å; T193-F218 PolarHBondContact O-N 3.03Å; K216-F218 PolarHBondContact O-N 2.8Å; F218-V220 HydrophobicContact CD2-CG2 4.33Å; F218-V220 HydrophobicContact CE2-CG2 4.04Å
219I89.6Confident91.5Very high148 Ų14876.5 Ų76.576%0.75940%0.399SS*.  trans-129.3129.8178.1-63.6173.3000106.4
220V90.1Very high92Very high90 Ų9078.9 Ų78.955%0.54541%0.408SS..  trans-82.7121.7172.1-178.20000107.6F218 D224 I225F218-V220 HydrophobicContact CD2-CG2 4.33Å; F218-V220 HydrophobicContact CE2-CG2 4.04Å; V220-D224 HydrophobicContact CG1-CB 4.2Å; V220-I225 HydrophobicContact CG1-CD1 4.38Å; V220-I225 HydrophobicContact CG1-CG1 3.88Å
221T92.5Very high92.4Very high65 Ų6579 Ų7940%0.39941%0.405SS..  trans-94.6161178.468.60000111.3E223 D224 I225T221-E223 PolarHBondContact O-N 3.41Å; T221-D224 WeakPolarHBondContact CB-OD2 3.35Å; T221-D224 PolarHBondContact N-OD2 3.19Å; T221-D224 WeakPolarHBondContact O-CB 3.47Å; T221-D224 PolarHBondContact O-N 3.5Å; T221-D224 PolarHBondContact OG1-N 2.67Å; T221-D224 PolarHBondContact OG1-OD2 3.21Å; T221-I225 PolarHBondContact O-N 3.48Å; T221-I225 VanDerWaalsContact O-N 3.13Å
222D95.8Very high92.9Very high137 Ų13777.6 Ų77.673%0.73339%0.392SS*.Hα-helixtrans-58.5-31174.8-64.4-29.4000112.1I225 R226D222-I225 PolarHBondContact O-N 3.21Å; D222-R226 WeakPolarHBondContact O-CB 3.5Å; D222-R226 PolarHBondContact O-N 3.3Å
223E93.9Very high93.3Very high77 Ų7784 Ų8436%0.3642%0.417SS..Hα-helixtrans-69.7-34.9175.6-178.558.3-165.600112.3T221 I225 R226 K227T221-E223 PolarHBondContact O-N 3.41Å; E223-I225 VanDerWaalsContact C-N 3.34Å; E223-R226 IonicContact OE1-CZ 3.55Å; E223-R226 IonicContact OE1-NE 3.93Å; E223-R226 IonicContact OE1-NH2 3.91Å; E223-R226 PolarHBondContact OE1-NH2 2.9Å; E223-R226 IonicContact OE2-CZ 2.59Å; E223-R226 IonicContact OE2-NE 3.98Å; E223-R226 PolarHBondContact OE2-NE 3Å; E223-R226 IonicContact OE2-NH2 3.92Å; E223-R226 PolarHBondContact OE2-NH2 3.36Å; E223-K227 HydrophobicContact CG-CD 4.5Å; E223-K227 WeakPolarHBondContact O-CB 3.5Å; E223-K227 VanDerWaalsContact O-CG 3.32Å; E223-K227 WeakPolarHBondContact O-CG 3.44Å; E223-K227 PolarHBondContact O-N 3.32Å; E223-K227 WeakPolarHBondContact OE1-CE 3.48Å; E223-K227 IonicContact OE1-NZ 3.22Å
224D91.1Very high93.7Very high73 Ų7385.7 Ų85.739%0.3943%0.428SS..Hα-helixtrans-66.3-40.2173.8-58.8-49.5000110.9V220 T221 Q228V220-D224 HydrophobicContact CG1-CB 4.2Å; T221-D224 WeakPolarHBondContact CB-OD2 3.35Å; T221-D224 PolarHBondContact N-OD2 3.19Å; T221-D224 WeakPolarHBondContact O-CB 3.47Å; T221-D224 PolarHBondContact O-N 3.5Å; T221-D224 PolarHBondContact OG1-N 2.67Å; T221-D224 PolarHBondContact OG1-OD2 3.21Å; D224-Q228 WeakPolarHBondContact O-CB 3.45Å; D224-Q228 PolarHBondContact O-N 3.14Å
225I94.1Very high94.1Very high77 Ų7788.7 Ų88.740%0.39545%0.448SS..Hα-helixtrans-62.3-51.3175.7-62.4171.6000109.8V220 T221 D222 E223 K227 Q228 E229V220-I225 HydrophobicContact CG1-CD1 4.38Å; V220-I225 HydrophobicContact CG1-CG1 3.88Å; T221-I225 PolarHBondContact O-N 3.48Å; T221-I225 VanDerWaalsContact O-N 3.13Å; D222-I225 PolarHBondContact O-N 3.21Å; E223-I225 VanDerWaalsContact C-N 3.34Å; I225-K227 VanDerWaalsContact C-N 3.33Å; I225-K227 PolarHBondContact O-N 3.22Å; I225-Q228 PolarHBondContact O-N 3.23Å; I225-Q228 VanDerWaalsContact O-N 3.08Å; I225-E229 HydrophobicContact CG2-CG 4.3Å; I225-E229 WeakPolarHBondContact O-CG 3.29Å; I225-E229 PolarHBondContact O-N 3.45Å
226R96.9Very high94.4Very high115 Ų11597.2 Ų97.243%0.43448%0.48SS..Hα-helixtrans-57.4-44.4-179.6-166.9-171.169.171.91.9112.1D222 E223 Q228 E229 E230D222-R226 WeakPolarHBondContact O-CB 3.5Å; D222-R226 PolarHBondContact O-N 3.3Å; E223-R226 IonicContact OE1-CZ 3.55Å; E223-R226 IonicContact OE1-NE 3.93Å; E223-R226 IonicContact OE1-NH2 3.91Å; E223-R226 PolarHBondContact OE1-NH2 2.9Å; E223-R226 IonicContact OE2-CZ 2.59Å; E223-R226 IonicContact OE2-NE 3.98Å; E223-R226 PolarHBondContact OE2-NE 3Å; E223-R226 IonicContact OE2-NH2 3.92Å; E223-R226 PolarHBondContact OE2-NH2 3.36Å; R226-Q228 VanDerWaalsContact C-N 3.35Å; R226-Q228 PolarHBondContact O-N 3.27Å; R226-E229 PolarHBondContact O-N 3.17Å; R226-E230 IonicContact NH1-OE2 3.47Å; R226-E230 PolarHBondContact NH1-OE2 3.25Å; R226-E230 VanDerWaalsContact NH1-OE2 3.14Å; R226-E230 WeakPolarHBondContact O-CB 3.25Å; R226-E230 PolarHBondContact O-N 3.04Å
227K93.8Very high94.7Very high112 Ų11298.5 Ų98.549%0.48749%0.485SS..Hα-helixtrans-61.9-41.8175.9-76.9174.3-178.2164.20112.3E223 I225 L231E223-K227 HydrophobicContact CG-CD 4.5Å; E223-K227 WeakPolarHBondContact O-CB 3.5Å; E223-K227 VanDerWaalsContact O-CG 3.32Å; E223-K227 WeakPolarHBondContact O-CG 3.44Å; E223-K227 PolarHBondContact O-N 3.32Å; E223-K227 WeakPolarHBondContact OE1-CE 3.48Å; E223-K227 IonicContact OE1-NZ 3.22Å; I225-K227 VanDerWaalsContact C-N 3.33Å; I225-K227 PolarHBondContact O-N 3.22Å; K227-L231 WeakPolarHBondContact O-CB 3.38Å; K227-L231 PolarHBondContact O-N 2.87Å
228Q93.3Very high95Very high112 Ų112103 Ų10352%0.52350%0.495SS..Hα-helixtrans-68.1-39.8178.8-17461.321.200111.6D224 I225 R226 L231 V232D224-Q228 WeakPolarHBondContact O-CB 3.45Å; D224-Q228 PolarHBondContact O-N 3.14Å; I225-Q228 PolarHBondContact O-N 3.23Å; I225-Q228 VanDerWaalsContact O-N 3.08Å; R226-Q228 VanDerWaalsContact C-N 3.35Å; R226-Q228 PolarHBondContact O-N 3.27Å; Q228-L231 PolarHBondContact O-N 3.33Å; Q228-V232 VanDerWaalsContact O-CG2 3.27Å; Q228-V232 WeakPolarHBondContact O-CG2 3.47Å; Q228-V232 PolarHBondContact O-N 3.45Å
229E96.7Very high95.3Very high127 Ų127105.2 Ų105.259%0.59351%0.509SS*.Hα-helixtrans-63-44.9175.2-71.9178.515900111.8I225 R226 L231 V232 Y233I225-E229 HydrophobicContact CG2-CG 4.3Å; I225-E229 WeakPolarHBondContact O-CG 3.29Å; I225-E229 PolarHBondContact O-N 3.45Å; R226-E229 PolarHBondContact O-N 3.17Å; E229-L231 VanDerWaalsContact C-N 3.35Å; E229-L231 PolarHBondContact O-N 2.87Å; E229-V232 PolarHBondContact O-N 3.08Å; E229-Y233 WeakPolarHBondContact O-CB 3.31Å; E229-Y233 PolarHBondContact O-N 3.27Å
230E97.4Very high95.7Very high115 Ų115103.4 Ų103.454%0.53750%0.497SS..Hα-helixtrans-60.9-43.1175.9-173.4173.3-178.900111.5R226 Y233 S234R226-E230 IonicContact NH1-OE2 3.47Å; R226-E230 PolarHBondContact NH1-OE2 3.25Å; R226-E230 VanDerWaalsContact NH1-OE2 3.14Å; R226-E230 WeakPolarHBondContact O-CB 3.25Å; R226-E230 PolarHBondContact O-N 3.04Å; E230-Y233 PolarHBondContact O-N 3.29Å; E230-S234 WeakPolarHBondContact O-CB 3.32Å; E230-S234 PolarHBondContact O-N 3.5Å
231L95.3Very high96Very high91 Ų91104 Ų10448%0.47649%0.494SS..Hα-helixtrans-61-49.7174.8-178.665.9000111.4K227 Q228 E229 Y233 S234 V235K227-L231 WeakPolarHBondContact O-CB 3.38Å; K227-L231 PolarHBondContact O-N 2.87Å; Q228-L231 PolarHBondContact O-N 3.33Å; E229-L231 VanDerWaalsContact C-N 3.35Å; E229-L231 PolarHBondContact O-N 2.87Å; L231-Y233 VanDerWaalsContact C-N 3.31Å; L231-Y233 PolarHBondContact O-N 3.2Å; L231-S234 PolarHBondContact O-N 3.37Å; L231-S234 PolarHBondContact O-OG 3.24Å; L231-V235 HydrophobicContact CD1-CG2 4.31Å; L231-V235 WeakPolarHBondContact O-CG2 3.24Å; L231-V235 PolarHBondContact O-N 3.03Å
232V96.8Very high96.2Very high55 Ų55103.6 Ų103.633%0.33350%0.497SS..Hα-helixtrans-59.8-43.4179.1168.60000111.1Q228 E229 V235 R236Q228-V232 VanDerWaalsContact O-CG2 3.27Å; Q228-V232 WeakPolarHBondContact O-CG2 3.47Å; Q228-V232 PolarHBondContact O-N 3.45Å; E229-V232 PolarHBondContact O-N 3.08Å; V232-V235 PolarHBondContact O-N 2.79Å; V232-R236 HydrophobicContact CG1-CG 4.42Å; V232-R236 WeakPolarHBondContact O-CB 3.43Å; V232-R236 VanDerWaalsContact O-CG 3.31Å; V232-R236 WeakPolarHBondContact O-CG 3.42Å; V232-R236 PolarHBondContact O-N 3.27Å
233Y98Very high96.2Very high163 Ų163101.8 Ų101.864%0.63949%0.487SS*.Hα-helixtrans-59.2-49.2175.6178.3-96.8000111.3E229 E230 L231 V235 R236 K237E229-Y233 WeakPolarHBondContact O-CB 3.31Å; E229-Y233 PolarHBondContact O-N 3.27Å; E230-Y233 PolarHBondContact O-N 3.29Å; L231-Y233 VanDerWaalsContact C-N 3.31Å; L231-Y233 PolarHBondContact O-N 3.2Å; Y233-V235 VanDerWaalsContact C-N 3.33Å; Y233-V235 PolarHBondContact O-N 2.74Å; Y233-R236 PolarHBondContact O-N 3.3Å; Y233-K237 PolarHBondContact O-N 3.07Å
234S98.1Very high96.3Very high45 Ų45103.1 Ų103.132%0.31549%0.494SS..Hα-helixtrans-60.9-40.5-18077.40000112.8E230 L231 K238E230-S234 WeakPolarHBondContact O-CB 3.32Å; E230-S234 PolarHBondContact O-N 3.5Å; L231-S234 PolarHBondContact O-N 3.37Å; L231-S234 PolarHBondContact O-OG 3.24Å; S234-K238 WeakPolarHBondContact O-CG 3.04Å; S234-K238 PolarHBondContact O-N 3.27Å
235V97.3Very high96.5Very high83 Ų83102.4 Ų102.450%0.50350%0.499SS..Hα-helixtrans-71-41179.5172.40000110.9L231 V232 Y233 K237 K238 L239L231-V235 HydrophobicContact CD1-CG2 4.31Å; L231-V235 WeakPolarHBondContact O-CG2 3.24Å; L231-V235 PolarHBondContact O-N 3.03Å; V232-V235 PolarHBondContact O-N 2.79Å; Y233-V235 VanDerWaalsContact C-N 3.33Å; Y233-V235 PolarHBondContact O-N 2.74Å; V235-K237 VanDerWaalsContact C-N 3.34Å; V235-K237 PolarHBondContact O-N 2.98Å; V235-K238 PolarHBondContact O-N 3.18Å; V235-L239 PolarHBondContact O-N 3.18Å
236R97.6Very high96.5Very high179 Ų179103 Ų10368%0.67550%0.503SS*.Hα-helixtrans-61.9-42.5175.1-76.7178.5179.7178.71.5111.9V232 Y233 L239 E240V232-R236 HydrophobicContact CG1-CG 4.42Å; V232-R236 WeakPolarHBondContact O-CB 3.43Å; V232-R236 VanDerWaalsContact O-CG 3.31Å; V232-R236 WeakPolarHBondContact O-CG 3.42Å; V232-R236 PolarHBondContact O-N 3.27Å; Y233-R236 PolarHBondContact O-N 3.3Å; R236-L239 PolarHBondContact O-N 3.11Å; R236-E240 WeakPolarHBondContact O-CB 3.32Å; R236-E240 PolarHBondContact O-N 2.94Å
237K97.9Very high96.4Very high100 Ų100103.7 Ų103.744%0.43551%0.513SS..Hα-helixtrans-62.1-45.1175.7-174.8177.9177.1-172.10111.8Y233 V235 L239 E240 E241Y233-K237 PolarHBondContact O-N 3.07Å; V235-K237 VanDerWaalsContact C-N 3.34Å; V235-K237 PolarHBondContact O-N 2.98Å; K237-L239 VanDerWaalsContact C-N 3.3Å; K237-L239 PolarHBondContact O-N 3.12Å; K237-E240 WeakPolarHBondContact O-CB 3.15Å; K237-E240 PolarHBondContact O-N 3.05Å; K237-E241 WeakPolarHBondContact CE-OE1 3.43Å; K237-E241 IonicContact NZ-OE1 3.58Å; K237-E241 WeakPolarHBondContact O-CG 3.32Å; K237-E241 PolarHBondContact O-N 3.49Å
238K97.9Very high96.3Very high144 Ų144104.1 Ų104.163%0.62652%0.52SS*.Hα-helixtrans-61.1-38.6175.2-75.1179.3-179.8-177.60112.8S234 V235 A242S234-K238 WeakPolarHBondContact O-CG 3.04Å; S234-K238 PolarHBondContact O-N 3.27Å; V235-K238 PolarHBondContact O-N 3.18Å; K238-A242 WeakPolarHBondContact O-CB 3.32Å; K238-A242 PolarHBondContact O-N 3.32Å
239L97.6Very high96.2Very high102 Ų102100.9 Ų100.953%0.53451%0.512SS..Hα-helixtrans-66.2-42.9175.7178.263.1000111.3V235 R236 K237 A242 L243V235-L239 PolarHBondContact O-N 3.18Å; R236-L239 PolarHBondContact O-N 3.11Å; K237-L239 VanDerWaalsContact C-N 3.3Å; K237-L239 PolarHBondContact O-N 3.12Å; L239-A242 PolarHBondContact O-N 3.21Å; L239-L243 HydrophobicContact CD1-CD1 4.28Å; L239-L243 HydrophobicContact CD1-CG 4.22Å; L239-L243 HydrophobicContact CG-CD1 4.08Å; L239-L243 HydrophobicContact CG-CG 4.43Å; L239-L243 VanDerWaalsContact O-CG 3.3Å; L239-L243 WeakPolarHBondContact O-CG 3.32Å; L239-L243 PolarHBondContact O-N 3.44Å
240E96.8Very high95.8Very high109 Ų10999.9 Ų99.951%0.50951%0.507SS..Hα-helixtrans-58.1-47.6174.8178.6-177.4-175.600111.4R236 K237 A242 L243 M244R236-E240 WeakPolarHBondContact O-CB 3.32Å; R236-E240 PolarHBondContact O-N 2.94Å; K237-E240 WeakPolarHBondContact O-CB 3.15Å; K237-E240 PolarHBondContact O-N 3.05Å; E240-A242 VanDerWaalsContact C-N 3.34Å; E240-A242 PolarHBondContact O-N 2.94Å; E240-L243 PolarHBondContact O-N 3.09Å; E240-M244 HydrophobicContact CG-CE 3.72Å; E240-M244 WeakPolarHBondContact O-CG 3.46Å; E240-M244 PolarHBondContact O-N 3.24Å; E240-M244 VanDerWaalsContact OE1-CE 3.31Å; E240-M244 WeakPolarHBondContact OE1-CE 3.43Å
241E97.1Very high95.5Very high104 Ų10498.8 Ų98.849%0.48651%0.508SS..Hα-helixtrans-59.4-43.3176-71.3169179.800111.9K237 M244 A245K237-E241 WeakPolarHBondContact CE-OE1 3.43Å; K237-E241 IonicContact NZ-OE1 3.58Å; K237-E241 WeakPolarHBondContact O-CG 3.32Å; K237-E241 PolarHBondContact O-N 3.49Å; E241-M244 PolarHBondContact O-N 3.34Å; E241-A245 WeakPolarHBondContact O-CB 3.39Å; E241-A245 PolarHBondContact O-N 2.95Å
242A97.1Very high95Very high55 Ų55101.5 Ų101.546%0.45552%0.518SS..Hα-helixtrans-64.9-41.6177.400000112.5K238 L239 E240 A245 D246K238-A242 WeakPolarHBondContact O-CB 3.32Å; K238-A242 PolarHBondContact O-N 3.32Å; L239-A242 PolarHBondContact O-N 3.21Å; E240-A242 VanDerWaalsContact C-N 3.34Å; E240-A242 PolarHBondContact O-N 2.94Å; A242-A245 PolarHBondContact O-N 3.45Å; A242-D246 WeakPolarHBondContact O-CB 3.28Å; A242-D246 PolarHBondContact O-N 3.42Å
243L96.4Very high94.5Very high100 Ų100104.6 Ų104.652%0.52453%0.529SS..Hα-helixtrans-68-36.2177.3-70.4173.4000112.3L239 E240 M247L239-L243 HydrophobicContact CD1-CD1 4.28Å; L239-L243 HydrophobicContact CD1-CG 4.22Å; L239-L243 HydrophobicContact CG-CD1 4.08Å; L239-L243 HydrophobicContact CG-CG 4.43Å; L239-L243 VanDerWaalsContact O-CG 3.3Å; L239-L243 WeakPolarHBondContact O-CG 3.32Å; L239-L243 PolarHBondContact O-N 3.44Å; E240-L243 PolarHBondContact O-N 3.09Å; L243-M247 WeakPolarHBondContact O-CB 2.95Å; L243-M247 PolarHBondContact O-N 2.83Å
244M95.8Very high93.8Very high104 Ų10499.9 Ų99.951%0.51252%0.524SS..Hα-helixtrans-66.4-42172.9-71.2-165.6-163.500111.4E240 E241 M247 L248E240-M244 HydrophobicContact CG-CE 3.72Å; E240-M244 WeakPolarHBondContact O-CG 3.46Å; E240-M244 PolarHBondContact O-N 3.24Å; E240-M244 VanDerWaalsContact OE1-CE 3.31Å; E240-M244 WeakPolarHBondContact OE1-CE 3.43Å; E241-M244 PolarHBondContact O-N 3.34Å; M244-M247 PolarHBondContact O-N 2.73Å; M244-L248 WeakPolarHBondContact O-CG 3.24Å; M244-L248 PolarHBondContact O-N 3.01Å
245A94.8Very high92.9Very high58 Ų58100.7 Ų100.748%0.47953%0.533SS..Hα-helixtrans-63.2-43.4177.200000112E241 A242 L248 A249E241-A245 WeakPolarHBondContact O-CB 3.39Å; E241-A245 PolarHBondContact O-N 2.95Å; A242-A245 PolarHBondContact O-N 3.45Å; A245-L248 PolarHBondContact O-N 3.05Å; A245-A249 WeakPolarHBondContact O-CB 3.36Å; A245-A249 PolarHBondContact O-N 3Å
246D94.3Very high91.7Very high90 Ų90100.6 Ų100.648%0.48154%0.536SS..Hα-helixtrans-60.6-43.3175.2-171.167.6000111.8A242 L248 A249 H250A242-D246 WeakPolarHBondContact O-CB 3.28Å; A242-D246 PolarHBondContact O-N 3.42Å; D246-L248 PolarHBondContact O-N 2.78Å; D246-A249 PolarHBondContact O-N 3.27Å; D246-H250 PolarHBondContact O-CD2 2.86Å; D246-H250 VanDerWaalsContact O-CD2 3.31Å; D246-H250 PolarHBondContact O-N 2.77Å; D246-H250 IonicContact OD2-CD2 3.95Å; D246-H250 IonicContact OD2-NE2 3.41Å
247M93.9Very high89.9Confident130 Ų13099 Ų9964%0.6454%0.536SS*.Hα-helixtrans-62.5-42.9174.9-172.6-174.5-56.400112.4L243 M244 H250 V251L243-M247 WeakPolarHBondContact O-CB 2.95Å; L243-M247 PolarHBondContact O-N 2.83Å; M244-M247 PolarHBondContact O-N 2.73Å; M247-H250 PolarHBondContact O-N 2.95Å; M247-V251 WeakPolarHBondContact O-CG2 3.3Å; M247-V251 PolarHBondContact O-N 2.78Å; M247-V251 VanDerWaalsContact O-N 3.15Å
248L92.8Very high88.1Confident121 Ų12196.1 Ų96.163%0.63454%0.536SS*.Hα-helixtrans-66.4-40.9177.7-73.3171000111.8M244 A245 D246 H250 V251 E252M244-L248 WeakPolarHBondContact O-CG 3.24Å; M244-L248 PolarHBondContact O-N 3.01Å; A245-L248 PolarHBondContact O-N 3.05Å; D246-L248 PolarHBondContact O-N 2.78Å; L248-H250 VanDerWaalsContact C-N 3.34Å; L248-H250 PolarHBondContact O-N 3.35Å; L248-V251 PolarHBondContact O-N 2.67Å; L248-V251 VanDerWaalsContact O-N 3.16Å; L248-E252 PolarHBondContact O-N 2.79Å
249A91Very high86Confident44 Ų4494.4 Ų94.436%0.36453%0.533SS..Hα-helixtrans-59.9-44.1176.400000111.6A245 D246 V251 E252 E253A245-A249 WeakPolarHBondContact O-CB 3.36Å; A245-A249 PolarHBondContact O-N 3Å; D246-A249 PolarHBondContact O-N 3.27Å; A249-V251 VanDerWaalsContact C-N 3.32Å; A249-V251 PolarHBondContact O-N 2.87Å; A249-E252 PolarHBondContact O-N 3.43Å; A249-E253 WeakPolarHBondContact O-CG 3.39Å; A249-E253 PolarHBondContact O-N 2.83Å
250H89Confident84Confident106 Ų10692.8 Ų92.849%0.49153%0.531SS..Hα-helixtrans-64.9-32.4175.3-77.2-46.2000113.8D246 M247 L248 E253 A254D246-H250 PolarHBondContact O-CD2 2.86Å; D246-H250 VanDerWaalsContact O-CD2 3.31Å; D246-H250 PolarHBondContact O-N 2.77Å; D246-H250 IonicContact OD2-CD2 3.95Å; D246-H250 IonicContact OD2-NE2 3.41Å; M247-H250 PolarHBondContact O-N 2.95Å; L248-H250 VanDerWaalsContact C-N 3.34Å; L248-H250 PolarHBondContact O-N 3.35Å; H250-E253 IonicContact ND1-OE2 2.75Å; H250-E253 PolarHBondContact ND1-OE2 3.39Å; H250-A254 WeakPolarHBondContact O-CB 3.37Å; H250-A254 PolarHBondContact O-N 3.22Å; H250-A254 VanDerWaalsContact O-N 3.11Å
251V89.6Confident81.9Confident92 Ų9293.9 Ų93.956%0.55854%0.539SS*.Hα-helixtrans-70.1-39.6174.2171.60000111.1M247 L248 A249 A254 A255M247-V251 WeakPolarHBondContact O-CG2 3.3Å; M247-V251 PolarHBondContact O-N 2.78Å; M247-V251 VanDerWaalsContact O-N 3.15Å; L248-V251 PolarHBondContact O-N 2.67Å; L248-V251 VanDerWaalsContact O-N 3.16Å; A249-V251 VanDerWaalsContact C-N 3.32Å; A249-V251 PolarHBondContact O-N 2.87Å; V251-A254 PolarHBondContact O-N 2.75Å; V251-A255 WeakPolarHBondContact O-CB 3.4Å; V251-A255 PolarHBondContact O-N 3.47Å
252E86.1Confident79.7Confident148 Ų14895.9 Ų95.969%0.69255%0.549SS*.Hα-helixtrans-66.6-42.7176.7-170.4172.9-176.300112L248 A249 A254 A255 S256L248-E252 PolarHBondContact O-N 2.79Å; A249-E252 PolarHBondContact O-N 3.43Å; E252-A254 PolarHBondContact O-N 2.76Å; E252-A255 PolarHBondContact O-N 2.87Å; E252-S256 WeakPolarHBondContact O-CB 3.47Å; E252-S256 PolarHBondContact O-N 2.9Å
253E85.6Confident77.5Confident119 Ų119100.7 Ų100.756%0.55656%0.562SS**Hα-helixtrans-59-46.2172.6-74.6177.316700111.6A249 H250 A255 S256 E257A249-E253 WeakPolarHBondContact O-CG 3.39Å; A249-E253 PolarHBondContact O-N 2.83Å; H250-E253 IonicContact ND1-OE2 2.75Å; H250-E253 PolarHBondContact ND1-OE2 3.39Å; E253-A255 VanDerWaalsContact C-N 3.33Å; E253-A255 PolarHBondContact O-N 2.9Å; E253-S256 PolarHBondContact O-N 2.89Å; E253-E257 PolarHBondContact O-N 2.97Å
254A82.8Confident75.4Confident64 Ų64102.9 Ų102.953%0.52957%0.574SS.*Hα-helixtrans-66.3-33.4178.400000113.1H250 V251 E252 G258H250-A254 WeakPolarHBondContact O-CB 3.37Å; H250-A254 PolarHBondContact O-N 3.22Å; H250-A254 VanDerWaalsContact O-N 3.11Å; V251-A254 PolarHBondContact O-N 2.75Å; E252-A254 PolarHBondContact O-N 2.76Å; A254-G258 PolarHBondContact O-N 3.11Å
255A79.8Confident73.3Confident63 Ų63104.2 Ų104.252%0.52158%0.583SS.*Hα-helixtrans-71.8-40.5175.100000111.8V251 E252 E253 G258 D259V251-A255 WeakPolarHBondContact O-CB 3.4Å; V251-A255 PolarHBondContact O-N 3.47Å; E252-A255 PolarHBondContact O-N 2.87Å; E253-A255 VanDerWaalsContact C-N 3.33Å; E253-A255 PolarHBondContact O-N 2.9Å; A255-G258 PolarHBondContact O-N 2.91Å; A255-D259 PolarHBondContact O-N 2.92Å; A255-D259 VanDerWaalsContact O-N 3.15Å
256S71.4Confident71.3Confident81 Ų81108.5 Ų108.557%0.56660%0.598SS**Hα-helixtrans-67.8-33.3177.3-174.70000113.1E252 E253 G258 S260E252-S256 WeakPolarHBondContact O-CB 3.47Å; E252-S256 PolarHBondContact O-N 2.9Å; E253-S256 PolarHBondContact O-N 2.89Å; S256-G258 VanDerWaalsContact C-N 3.32Å; S256-S260 PolarHBondContact O-N 3.4Å
257E60.7Low69.3Low144 Ų144112 Ų11267%0.67362%0.617SS**Hα-helixtrans-70-30173.1-76.3-172.5164.500112.1E253 S260E253-E257 PolarHBondContact O-N 2.97Å; E257-S260 PolarHBondContact O-OG 2.87Å
258G59.1Low67.5Low41 Ų41114.3 Ų114.342%0.42363%0.628SS.*Hα-helixtrans-72.1-38.917600000114.1A254 A255 S256 L261A254-G258 PolarHBondContact O-N 3.11Å; A255-G258 PolarHBondContact O-N 2.91Å; S256-G258 VanDerWaalsContact C-N 3.32Å; G258-L261 PolarHBondContact O-N 3.06Å
259D55.4Low65.5Low107 Ų107117.4 Ų117.457%0.57264%0.639SS**Hα-helixtrans-73.2-33.8-177.3-150.326.6000112.1A255 L261 E262A255-D259 PolarHBondContact O-N 2.92Å; A255-D259 VanDerWaalsContact O-N 3.15Å; D259-L261 PolarHBondContact O-N 3.49Å; D259-L261 VanDerWaalsContact O-N 3.14Å; D259-E262 PolarHBondContact O-N 3Å
260S53.7Low63.5Low69 Ų69121.9 Ų121.948%0.48366%0.663SS.*THydrogen-bonded Turntrans-65.9-12.9175.765.30000115S256 E257S256-S260 PolarHBondContact O-N 3.4Å; E257-S260 PolarHBondContact O-OG 2.87Å
261L52.7Low61.3Low131 Ų131127.5 Ų127.569%0.68670%0.704SS**THydrogen-bonded Turntrans-95.7-14176.9-71.8169.3000113.4G258 D259G258-L261 PolarHBondContact O-N 3.06Å; D259-L261 PolarHBondContact O-N 3.49Å; D259-L261 VanDerWaalsContact O-N 3.14Å
262E51.8Low59.9Low147 Ų147129.3 Ų129.369%0.68771%0.711SS**THydrogen-bonded Turntrans-91.6-31177.5-67.2-157166.400112.6D259 D264 N265D259-E262 PolarHBondContact O-N 3Å; E262-D264 VanDerWaalsContact C-N 3.33Å; E262-D264 PolarHBondContact O-N 2.9Å; E262-N265 PolarHBondContact O-N 3.03Å
263E51.2Low58.5Low155 Ų155128.3 Ų128.372%0.72471%0.712SS**G310 helixtrans-68.7-25.6177.8-73.8-168.5156.900114N265E263-N265 VanDerWaalsContact C-N 3.25Å; E263-N265 PolarHBondContact O-N 2.87Å
264D52.1Low57Low146 Ų146128.8 Ų128.878%0.78172%0.721SS**G310 helixtrans-77.7-4.5179.4-90.5-10.6000113.9E262E262-D264 VanDerWaalsContact C-N 3.33Å; E262-D264 PolarHBondContact O-N 2.9Å
265N52.4Low55.5Low133 Ų133132.6 Ų132.671%0.71173%0.732SS**G310 helixtrans-104.5-11.5-172.8-127.3-2.7000114.7E262 E263E262-N265 PolarHBondContact O-N 3.03Å; E263-N265 VanDerWaalsContact C-N 3.25Å; E263-N265 PolarHBondContact O-N 2.87Å
266D52.1Low54Low148 Ų148136.9 Ų136.979%0.79175%0.745SS**THydrogen-bonded Turntrans-91.9-5.9-175.8-90.5-11000114.4
267D53.1Low52.8Low164 Ų164140.7 Ų140.788%0.87776%0.757SS**THydrogen-bonded Turntrans-91.910.9-179.1-100-14.1000114.6
268M54.7Low52.2Low178 Ų178140.4 Ų140.488%0.87776%0.763SS**SBendtrans-123.843.2-178.3-155.7177.4-129.900114.9
269E50.6Low51.7Low185 Ų185148.1 Ų148.186%0.86479%0.789SS**  trans-145.658.7168.1-134.8178.2-152.800114.1
270T50.3Low51.4Low139 Ų139151.5 Ų151.585%0.85381%0.807SS**  trans-148.793156.637.30000112.5
271V42.2Very low51.2Low223 Ų223159 Ų159100%1.35284%0.837SS**  trans-145.10150.4-177.10000109.6

Retrieved 271 of 271 residues in 280.5 ms (Link to these results)

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