A0A077ZK36_TRITR Loading...

Nicotinamide-nucleotide adenylyltransferase

Catalyzes the formation of NAD(+) from nicotinamide mononucleotide (NMN) and ATP. Can also use the deamidated form; nicotinic acid mononucleotide (NaMN) as substrate with the same efficiency. Can use triazofurin monophosphate (TrMP) as substrate. Can also use GTP and ITP as nucleotide donors. Also catalyzes the reverse reaction, i.e. the pyrophosphorolytic cleavage of NAD(+). For the pyrophosphorolytic activity, can use NAD(+), NADH, NaAD, nicotinic acid adenine dinucleotide phosphate (NHD), nicotinamide guanine dinucleotide (NGD) as substrates. Fails to cleave phosphorylated dinucleotides NADP(+), NADPH and NaADP(+). Protects against axonal degeneration following injury. May be involved in the maintenance of axonal integrity. Also functions as a stress-response chaperone protein that prevents toxic aggregation of proteins; this function may be independent of its NAD(+) synthesis activity.

AlphaFold DB , UniProt , Accession A0A077ZK36, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 247 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
1M59.1Low87.9Confident123 Ų12348.5 Ų48.561%0.60629%0.29SS*.  0147.70-76.8170.1-8600107.4Y108 E113M1-Y108 WeakPolarHBondContact CE-OH 3.49Å; M1-E113 VanDerWaalsContact CE-O 3.23Å; M1-E113 WeakPolarHBondContact CE-O 3.32Å
2T70Confident88.8Confident147 Ų14744.9 Ų44.990%0.90227%0.269SS*.  trans-97.7110.9170.148.10000106.7
3H76.7Confident89.5Confident59 Ų5943.3 Ų43.327%0.27326%0.261SS..  trans-81.9143178.8-67.4-65.5000110G5 P7 E41H3-G5 VanDerWaalsContact C-N 3.31Å; H3-G5 WeakPolarHBondContact CB-O 3.25Å; H3-P7 HydrophobicContact CB-CG 4.13Å; H3-E41 VanDerWaalsContact C-OE2 3.29Å; H3-E41 WeakPolarHBondContact CA-OE2 3.38Å; H3-E41 WeakPolarHBondContact CB-OE2 3.47Å; H3-E41 IonicContact CE1-OE1 3.99Å; H3-E41 IonicContact CG-OE2 2.59Å; H3-E41 IonicContact ND1-OE1 3.27Å; H3-E41 PolarHBondContact ND1-OE1 3.05Å; H3-E41 VanDerWaalsContact ND1-OE1 3.07Å; H3-E41 IonicContact ND1-OE2 2.64Å; H3-E41 PolarHBondContact ND1-OE2 3.22Å
4S83.7Confident90Very high120 Ų12041.4 Ų41.484%0.83925%0.254SS*.SBendtrans-81.4-14.4176.255.10000112.8E41S4-E41 PolarHBondContact N-OE2 3.06Å; S4-E41 PolarHBondContact OG-OE2 3.2Å
5G93.1Very high90.5Very high24 Ų2439.2 Ų39.225%0.24724%0.241CC..SBendtrans-150.3-171.1178.200000112H3 P7 D39H3-G5 VanDerWaalsContact C-N 3.31Å; H3-G5 WeakPolarHBondContact CB-O 3.25Å; G5-P7 VanDerWaalsContact O-CD 3.28Å; G5-P7 WeakPolarHBondContact O-CD 3.43Å; G5-D39 CarbonylContact C-O 3.49Å; G5-D39 WeakPolarHBondContact CA-O 3.4Å
6I95.1Very high91Very high48 Ų4836.9 Ų36.925%0.24623%0.227CC..EExtended strand (participates in β ladder)trans-67.4116.9174.2-58.9172000108C8 D39 F40 E41I6-C8 PolarHBondContact O-N 3.12Å; I6-D39 PolarHBondContact N-O 3.32Å; I6-F40 HydrophobicContact CB-CD1 3.74Å; I6-F40 HydrophobicContact CB-CE1 4.03Å; I6-F40 HydrophobicContact CD1-CE1 4.29Å; I6-F40 HydrophobicContact CG2-CD1 3.86Å; I6-F40 HydrophobicContact CG2-CE1 3.82Å; I6-F40 CarbonylContact O-C 3.6Å; I6-F40 WeakPolarHBondContact O-CA 3.15Å; I6-E41 PolarHBondContact O-N 3.37Å
7P96.3Very high91.4Very high12 Ų1234.8 Ų34.88%0.07821%0.214CC..EExtended strand (participates in β ladder)trans-57.1125.7179.2-25.935.6000111.8H3 G5 E41 I43 L109 E138 S139 R140H3-P7 HydrophobicContact CB-CG 4.13Å; G5-P7 VanDerWaalsContact O-CD 3.28Å; G5-P7 WeakPolarHBondContact O-CD 3.43Å; P7-E41 CarbonylContact C-O 3.6Å; P7-E41 WeakPolarHBondContact CA-O 3.4Å; P7-I43 HydrophobicContact CB-CD1 3.91Å; P7-I43 HydrophobicContact CB-CG1 4.27Å; P7-L109 HydrophobicContact CB-CD1 4.14Å; P7-L109 HydrophobicContact CB-CD2 4.02Å; P7-L109 HydrophobicContact CG-CD1 4.37Å; P7-L109 HydrophobicContact CG-CD2 4.1Å; P7-E138 WeakPolarHBondContact CD-O 3.44Å; P7-S139 CarbonylContact O-C 3.56Å; P7-S139 VanDerWaalsContact O-CA 3.32Å; P7-S139 WeakPolarHBondContact O-CA 3.39Å; P7-R140 PolarHBondContact O-N 3.47Å
8C97.5Very high91.7Very high0 Ų032.8 Ų32.80%020%0.202CC..EExtended strand (participates in β ladder)trans-124.2138.2-177.1-177.80000111.4I6 F40 E41 V42 I43 R140I6-C8 PolarHBondContact O-N 3.12Å; C8-F40 HydrophobicContact CB-CB 3.96Å; C8-F40 HydrophobicContact CB-CD1 4.03Å; C8-F40 HydrophobicContact CB-CG 4.25Å; C8-E41 PolarHBondContact N-O 3.22Å; C8-V42 HydrophobicContact CB-CG2 4.26Å; C8-V42 CarbonylContact O-C 3.52Å; C8-V42 WeakPolarHBondContact O-CA 3.45Å; C8-I43 WeakPolarHBondContact O-CG1 3.28Å; C8-I43 PolarHBondContact O-N 3.08Å; C8-R140 CarbonylContact C-O 3.42Å; C8-R140 VanDerWaalsContact CA-O 3.23Å; C8-R140 WeakPolarHBondContact CA-O 3.3Å
9V98.3Very high92.1Very high0 Ų031.2 Ų31.20%019%0.192CC..EExtended strand (participates in β ladder)trans-119.2131.3169.51730000110I43 G44 V46 L101 L105 F117 R140 V141 M142V9-I43 HydrophobicContact CG2-CD1 4.43Å; V9-I43 HydrophobicContact CG2-CG1 4.04Å; V9-G44 WeakPolarHBondContact CA-O 3.38Å; V9-V46 HydrophobicContact CG1-CG2 3.85Å; V9-L101 HydrophobicContact CG1-CD1 4.47Å; V9-L101 HydrophobicContact CG1-CD2 3.76Å; V9-L101 HydrophobicContact CG1-CG 4.23Å; V9-L105 HydrophobicContact CB-CD2 4.27Å; V9-L105 HydrophobicContact CG2-CD1 3.79Å; V9-L105 HydrophobicContact CG2-CD2 4Å; V9-L105 HydrophobicContact CG2-CG 4.38Å; V9-F117 HydrophobicContact CB-CE1 4.36Å; V9-F117 HydrophobicContact CG1-CD1 4.13Å; V9-F117 HydrophobicContact CG1-CE1 3.64Å; V9-F117 HydrophobicContact CG1-CZ 4.38Å; V9-F117 HydrophobicContact CG2-CD1 3.81Å; V9-F117 HydrophobicContact CG2-CE1 3.78Å; V9-F117 HydrophobicContact CG2-CG 4.19Å; V9-F117 HydrophobicContact CG2-CZ 4.14Å; V9-R140 PolarHBondContact N-O 2.86Å; V9-V141 HydrophobicContact CB-CG2 4.41Å; V9-V141 VanDerWaalsContact O-CA 3.31Å; V9-V141 WeakPolarHBondContact O-CA 3.42Å; V9-M142 PolarHBondContact O-N 3.07Å
10L98.9Very high92.4Very high0 Ų029.8 Ų29.80%018%0.183CC..EExtended strand (participates in β ladder)trans-91.6131176.3-61.3179.9000110.5F27 A30 L34 V42 G44 G45 V46 W78 M142 L144 V174L10-F27 HydrophobicContact CB-CD1 3.93Å; L10-F27 HydrophobicContact CB-CE1 3.75Å; L10-F27 HydrophobicContact CD1-CD1 4.3Å; L10-F27 WeakPolarHBondContact O-CE1 3.39Å; L10-A30 HydrophobicContact CD1-CB 3.55Å; L10-L34 HydrophobicContact CD2-CD1 3.82Å; L10-V42 HydrophobicContact CD1-CG1 4.09Å; L10-V42 HydrophobicContact CD1-CG2 4.47Å; L10-V42 HydrophobicContact CG-CG1 4.08Å; L10-V42 HydrophobicContact CG-CG2 4.48Å; L10-G44 PolarHBondContact N-O 2.59Å; L10-G45 CarbonylContact O-C 3.57Å; L10-G45 WeakPolarHBondContact O-CA 3.31Å; L10-V46 PolarHBondContact O-N 3.49Å; L10-W78 HydrophobicContact CD1-CH2 4.35Å; L10-W78 HydrophobicContact CD1-CZ3 4.48Å; L10-M142 HydrophobicContact CD2-CB 4.06Å; L10-L144 HydrophobicContact CB-CB 4.34Å; L10-L144 HydrophobicContact CB-CD2 4.49Å; L10-L144 HydrophobicContact CD1-CD2 4.41Å; L10-V174 HydrophobicContact CD2-CG2 3.78Å
11L98.8Very high92.6Very high0 Ų031.5 Ų31.50%019%0.191CC..EExtended strand (participates in β ladder)trans-110.2122.617417563.9000110.3V46 V97 L98 L101 V141 M142 L144L11-V46 HydrophobicContact CD1-CB 4.34Å; L11-V46 HydrophobicContact CD1-CG1 4.3Å; L11-V97 HydrophobicContact CD1-CG1 4.04Å; L11-V97 HydrophobicContact CD2-CB 4.15Å; L11-V97 HydrophobicContact CD2-CG1 3.75Å; L11-L98 HydrophobicContact CB-CD2 4.22Å; L11-L98 HydrophobicContact CD2-CD2 3.54Å; L11-L98 HydrophobicContact CD2-CG 3.76Å; L11-L98 HydrophobicContact CG-CD2 4.48Å; L11-L101 HydrophobicContact CB-CD2 3.85Å; L11-L101 HydrophobicContact CD1-CD2 4.03Å; L11-L101 HydrophobicContact CG-CD2 4.35Å; L11-V141 HydrophobicContact CB-CG1 4.33Å; L11-M142 PolarHBondContact N-O 3Å; L11-L144 PolarHBondContact O-N 3.35Å
12C98.7Very high94.3Very high6 Ų626.5 Ų26.54%0.04117%0.166CC..EExtended strand (participates in β ladder)trans-109.7110.1165-174.10000108.7F16 F27 V46 L47 S48C12-F16 WeakPolarHBondContact O-CZ 3.46Å; C12-F27 HydrophobicContact CB-CE2 3.58Å; C12-F27 HydrophobicContact CB-CZ 3.42Å; C12-F27 VanDerWaalsContact CB-CZ 3.42Å; C12-V46 PolarHBondContact N-O 3.44Å; C12-L47 HydrophobicContact CB-CD2 4.16Å; C12-S48 PolarHBondContact O-N 2.74Å
13C97.9Very high95.6Very high24 Ų2421.1 Ų21.116%0.16213%0.131CC..EExtended strand (participates in β ladder)trans-82.6144.4168.4-65.30000109.7
14G96.6Very high96.7Very high16 Ų1619.6 Ų19.617%0.16513%0.125CC..EExtended strand (participates in β ladder)trans177.4171.217700000114.6F16 S48 P49 V50G14-F16 VanDerWaalsContact O-CD2 3.32Å; G14-F16 WeakPolarHBondContact O-CD2 3.28Å; G14-F16 WeakPolarHBondContact O-CE2 3.5Å; G14-S48 PolarHBondContact N-O 3.4Å; G14-P49 CarbonylContact O-C 3.57Å; G14-P49 WeakPolarHBondContact O-CA 3.32Å; G14-V50 PolarHBondContact O-N 3.36Å
15S97.2Very high97.3Very high9 Ų917.9 Ų17.96%0.06310%0.1CC..  trans-71.5-33.7177.3-44.90000112.7N17 K56 R65S15-N17 VanDerWaalsContact C-N 3.27Å; S15-N17 PolarHBondContact O-N 3.4Å; S15-K56 WeakPolarHBondContact OG-CD 3.44Å; S15-K56 PolarHBondContact OG-NZ 3.23Å; S15-R65 VanDerWaalsContact O-CD 3.27Å; S15-R65 WeakPolarHBondContact O-CD 3.33Å; S15-R65 PolarHBondContact O-NH1 2.93Å; S15-R65 VanDerWaalsContact O-NH1 3.12Å
16F97.8Very high97.5Very high2 Ų217.5 Ų17.51%0.0099%0.092CC..  trans45.854-173.7-50.1-57.6000111.9C12 G14 P18 P19 H23 L47 S48 P49C12-F16 WeakPolarHBondContact O-CZ 3.46Å; G14-F16 VanDerWaalsContact O-CD2 3.32Å; G14-F16 WeakPolarHBondContact O-CD2 3.28Å; G14-F16 WeakPolarHBondContact O-CE2 3.5Å; F16-P18 VanDerWaalsContact C-CA 3.42Å; F16-P18 CarbonylContact O-C 3.6Å; F16-P18 WeakPolarHBondContact O-CA 3.48Å; F16-P19 VanDerWaalsContact C-N 3.33Å; F16-P19 HydrophobicContact CB-CB 4.08Å; F16-P19 HydrophobicContact CD1-CB 4.33Å; F16-P19 WeakPolarHBondContact O-CD 3.45Å; F16-H23 AromaticContact CD1-CD2 3.86Å; F16-H23 AromaticContact CD1-NE2 3.97Å; F16-H23 HydrophobicContact CE1-CB 4.5Å; F16-H23 AromaticContact CE1-CD2 3.54Å; F16-H23 AromaticContact CE1-NE2 4Å; F16-L47 HydrophobicContact CD2-CB 4.48Å; F16-L47 HydrophobicContact CE1-CD2 3.72Å; F16-L47 HydrophobicContact CE1-CG 4.5Å; F16-L47 HydrophobicContact CE2-CB 3.94Å; F16-L47 HydrophobicContact CZ-CB 3.97Å; F16-L47 HydrophobicContact CZ-CD2 3.72Å; F16-L47 HydrophobicContact CZ-CG 4.36Å; F16-S48 WeakPolarHBondContact CE2-O 3.44Å; F16-P49 HydrophobicContact CD2-CB 3.91Å; F16-P49 HydrophobicContact CD2-CG 3.85Å; F16-P49 HydrophobicContact CE2-CG 4.41Å
17N97.6Very high97.7Very high1 Ų115.2 Ų15.21%0.0058%0.08CC..SBendtrans-123.865.4-170.4-172.657.9000111.7S15 D58 L59 C60 S213 R217 Y244S15-N17 VanDerWaalsContact C-N 3.27Å; S15-N17 PolarHBondContact O-N 3.4Å; N17-D58 PolarHBondContact ND2-O 3.36Å; N17-L59 HydrophobicContact CB-CD1 4.01Å; N17-L59 WeakPolarHBondContact ND2-CA 3.37Å; N17-C60 PolarHBondContact OD1-N 2.91Å; N17-C60 PolarHBondContact OD1-SG 2.97Å; N17-S213 WeakPolarHBondContact O-CB 3.26Å; N17-R217 WeakPolarHBondContact O-CD 3.33Å; N17-R217 PolarHBondContact O-NH1 3.24Å; N17-Y244 WeakPolarHBondContact CA-OH 3.32Å; N17-Y244 WeakPolarHBondContact OD1-CE1 3.35Å; N17-Y244 PolarHBondContact OD1-OH 2.82Å; N17-Y244 VanDerWaalsContact OD1-OH 3.09Å
18P98.2Very high97.8Very high0 Ų017.3 Ų17.30%09%0.089CC..SBendcis-86.6167.7-434.9-35.1000112.7F16 M68 S213 I216 V230 V234 I238 Y244F16-P18 VanDerWaalsContact C-CA 3.42Å; F16-P18 CarbonylContact O-C 3.6Å; F16-P18 WeakPolarHBondContact O-CA 3.48Å; P18-M68 HydrophobicContact CB-CE 4.45Å; P18-M68 HydrophobicContact CB-SD 3.77Å; P18-S213 WeakPolarHBondContact O-CB 3.41Å; P18-S213 PolarHBondContact O-OG 3.34Å; P18-I216 HydrophobicContact CG-CG2 3.74Å; P18-V230 HydrophobicContact CG-CG1 4.24Å; P18-V234 HydrophobicContact CB-CG1 4.23Å; P18-I238 HydrophobicContact CB-CD1 3.86Å; P18-I238 HydrophobicContact CG-CD1 3.97Å; P18-Y244 HydrophobicContact CB-CE2 4.06Å; P18-Y244 HydrophobicContact CG-CE2 4.08Å; P18-Y244 VanDerWaalsContact N-OH 3.16Å
19P98.4Very high97.8Very high2 Ų218.2 Ų18.21%0.0139%0.093CC..  trans-59.4153.4162.828.5-34.8000110.3F16 M68 A72 V230 V234F16-P19 VanDerWaalsContact C-N 3.33Å; F16-P19 HydrophobicContact CB-CB 4.08Å; F16-P19 HydrophobicContact CD1-CB 4.33Å; F16-P19 WeakPolarHBondContact O-CD 3.45Å; P19-M68 HydrophobicContact CG-CB 3.86Å; P19-M68 WeakPolarHBondContact CG-O 3.4Å; P19-A72 HydrophobicContact CB-CB 3.92Å; P19-A72 HydrophobicContact CG-CB 3.83Å; P19-V230 WeakPolarHBondContact O-CG1 3.24Å; P19-V234 HydrophobicContact CG-CG1 4.44Å; P19-V234 HydrophobicContact CG-CG2 4.25Å
20T98Very high97.8Very high3 Ų318.2 Ų18.22%0.0189%0.093CC..  trans-132.3162.5-174.273.60000110L22 H23 I211 I216T20-L22 PolarHBondContact O-N 3.03Å; T20-L22 PolarHBondContact OG1-N 3.44Å; T20-H23 PolarHBondContact N-ND1 3.46Å; T20-H23 WeakPolarHBondContact O-CB 3.34Å; T20-H23 PolarHBondContact O-N 3.29Å; T20-H23 PolarHBondContact OG1-CE1 3.15Å; T20-H23 PolarHBondContact OG1-N 2.95Å; T20-H23 PolarHBondContact OG1-ND1 3.13Å; T20-I211 HydrophobicContact CG2-CG2 4.13Å; T20-I216 HydrophobicContact CG2-CD1 3.32Å
21I97Very high97.8Very high65 Ų6521 Ų2133%0.33310%0.104SC..Hα-helixtrans-60.6-32175.1-67.3167.8000111.2H23 L24 R25 Y228 L229I21-H23 VanDerWaalsContact C-N 3.29Å; I21-H23 PolarHBondContact O-N 3.37Å; I21-L24 PolarHBondContact O-N 3.43Å; I21-L24 VanDerWaalsContact O-N 3.16Å; I21-R25 WeakPolarHBondContact O-CB 3.25Å; I21-R25 PolarHBondContact O-N 2.75Å; I21-Y228 VanDerWaalsContact CD1-O 3.3Å; I21-Y228 WeakPolarHBondContact CD1-O 3.21Å; I21-L229 PolarHBondContact N-O 3.32Å
22L95.3Very high97.7Very high19 Ų1924 Ų2410%0.09912%0.12CC..Hα-helixtrans-58.4-40.3174.1176.664.3000112T20 L24 R25 M26 N209 I211T20-L22 PolarHBondContact O-N 3.03Å; T20-L22 PolarHBondContact OG1-N 3.44Å; L22-L24 VanDerWaalsContact C-N 3.29Å; L22-L24 PolarHBondContact O-N 2.93Å; L22-R25 PolarHBondContact O-N 3Å; L22-M26 HydrophobicContact CD1-CG 4.44Å; L22-M26 WeakPolarHBondContact O-CG 3.25Å; L22-M26 PolarHBondContact O-N 3.35Å; L22-N209 HydrophobicContact CD1-CB 4.03Å; L22-I211 HydrophobicContact CB-CB 4.18Å; L22-I211 WeakPolarHBondContact CD2-O 3.49Å
23H97.5Very high97.7Very high33 Ų3327.2 Ų27.215%0.15313%0.132CC..Hα-helixtrans-58.5-43.9177.2-64.197.7000111.4F16 T20 I21 F27F16-H23 AromaticContact CD1-CD2 3.86Å; F16-H23 AromaticContact CD1-NE2 3.97Å; F16-H23 HydrophobicContact CE1-CB 4.5Å; F16-H23 AromaticContact CE1-CD2 3.54Å; F16-H23 AromaticContact CE1-NE2 4Å; T20-H23 PolarHBondContact N-ND1 3.46Å; T20-H23 WeakPolarHBondContact O-CB 3.34Å; T20-H23 PolarHBondContact O-N 3.29Å; T20-H23 PolarHBondContact OG1-CE1 3.15Å; T20-H23 PolarHBondContact OG1-N 2.95Å; T20-H23 PolarHBondContact OG1-ND1 3.13Å; I21-H23 VanDerWaalsContact C-N 3.29Å; I21-H23 PolarHBondContact O-N 3.37Å; H23-F27 VanDerWaalsContact O-CD2 3.25Å; H23-F27 WeakPolarHBondContact O-CD2 3.29Å
24L97.9Very high97.7Very high28 Ų2826 Ų2615%0.14712%0.124CC..Hα-helixtrans-70.7-38.5177.8-55.8177.5000111.8I21 L22 M26 F27 E28 L47 A72 T73 I79I21-L24 PolarHBondContact O-N 3.43Å; I21-L24 VanDerWaalsContact O-N 3.16Å; L22-L24 VanDerWaalsContact C-N 3.29Å; L22-L24 PolarHBondContact O-N 2.93Å; L24-M26 VanDerWaalsContact C-N 3.3Å; L24-M26 PolarHBondContact O-N 3.29Å; L24-F27 WeakPolarHBondContact O-CB 3.25Å; L24-F27 PolarHBondContact O-N 2.72Å; L24-F27 VanDerWaalsContact O-N 3.12Å; L24-E28 PolarHBondContact O-N 3.44Å; L24-L47 HydrophobicContact CD2-CD1 4.49Å; L24-A72 WeakPolarHBondContact CD1-O 3.5Å; L24-T73 HydrophobicContact CD2-CG2 3.99Å; L24-I79 HydrophobicContact CD2-CD1 4.46Å
25R96.9Very high97.8Very high83 Ų8328.6 Ų28.631%0.31313%0.134SC..Hα-helixtrans-59.9-39.9177.3176.354.8-177.7170.12.8111.7I21 L22 F27 E28 I29 E205I21-R25 WeakPolarHBondContact O-CB 3.25Å; I21-R25 PolarHBondContact O-N 2.75Å; L22-R25 PolarHBondContact O-N 3Å; R25-F27 PolarHBondContact O-N 2.9Å; R25-E28 PolarHBondContact O-N 3.5Å; R25-I29 HydrophobicContact CG-CD1 4Å; R25-I29 HydrophobicContact CG-CG1 4.36Å; R25-I29 VanDerWaalsContact CZ-CG1 3.45Å; R25-I29 VanDerWaalsContact O-CG1 3.3Å; R25-I29 WeakPolarHBondContact O-CG1 3.22Å; R25-I29 PolarHBondContact O-N 2.78Å; R25-I29 VanDerWaalsContact O-N 3.17Å; R25-E205 IonicContact CZ-OE2 3.66Å; R25-E205 IonicContact NE-OE2 2.66Å; R25-E205 PolarHBondContact NE-OE2 3.04Å; R25-E205 IonicContact NH2-OE1 3.47Å; R25-E205 PolarHBondContact NH2-OE1 3.3Å; R25-E205 IonicContact NH2-OE2 3.95Å; R25-E205 PolarHBondContact NH2-OE2 2.71Å
26M97.5Very high97.8Very high17 Ų1735.4 Ų35.48%0.08417%0.165CC..Hα-helixtrans-56.1-39.1175.5-70.2-169.1-65.400112.4L22 L24 A30 L144 I176L22-M26 HydrophobicContact CD1-CG 4.44Å; L22-M26 WeakPolarHBondContact O-CG 3.25Å; L22-M26 PolarHBondContact O-N 3.35Å; L24-M26 VanDerWaalsContact C-N 3.3Å; L24-M26 PolarHBondContact O-N 3.29Å; M26-A30 WeakPolarHBondContact O-CB 3.26Å; M26-A30 PolarHBondContact O-N 3.23Å; M26-L144 HydrophobicContact CB-CD1 4.37Å; M26-L144 HydrophobicContact CB-CD2 4.09Å; M26-L144 HydrophobicContact CB-CG 4.36Å; M26-I176 HydrophobicContact CB-CG1 4.03Å; M26-I176 HydrophobicContact CG-CB 4.44Å; M26-I176 HydrophobicContact CG-CG1 3.94Å; M26-I176 HydrophobicContact SD-CG1 4.31Å
27F98.6Very high97.8Very high0 Ų040.1 Ų40.10%019%0.19CC..Hα-helixtrans-64.8-46.2177.8-81.4-83.6000112.1L10 C12 H23 L24 R25 A30 R31 G45 L47 W78 I79 L144L10-F27 HydrophobicContact CB-CD1 3.93Å; L10-F27 HydrophobicContact CB-CE1 3.75Å; L10-F27 HydrophobicContact CD1-CD1 4.3Å; L10-F27 WeakPolarHBondContact O-CE1 3.39Å; C12-F27 HydrophobicContact CB-CE2 3.58Å; C12-F27 HydrophobicContact CB-CZ 3.42Å; C12-F27 VanDerWaalsContact CB-CZ 3.42Å; H23-F27 VanDerWaalsContact O-CD2 3.25Å; H23-F27 WeakPolarHBondContact O-CD2 3.29Å; L24-F27 WeakPolarHBondContact O-CB 3.25Å; L24-F27 PolarHBondContact O-N 2.72Å; L24-F27 VanDerWaalsContact O-N 3.12Å; R25-F27 PolarHBondContact O-N 2.9Å; F27-A30 PolarHBondContact O-N 2.84Å; F27-R31 WeakPolarHBondContact O-CB 3.31Å; F27-R31 PolarHBondContact O-N 3.32Å; F27-G45 VanDerWaalsContact CE1-CA 3.46Å; F27-L47 HydrophobicContact CD2-CD2 4.39Å; F27-L47 HydrophobicContact CE2-CD2 3.4Å; F27-L47 VanDerWaalsContact CE2-CD2 3.4Å; F27-L47 HydrophobicContact CE2-CG 4.42Å; F27-L47 HydrophobicContact CZ-CD2 3.95Å; F27-W78 HydrophobicContact CB-CH2 3.57Å; F27-W78 HydrophobicContact CB-CZ2 3.7Å; F27-W78 AromaticContact CD1-CH2 3.9Å; F27-W78 HydrophobicContact CD1-CH2 3.9Å; F27-W78 HydrophobicContact CD1-CZ3 4.15Å; F27-W78 HydrophobicContact CG-CH2 4.2Å; F27-W78 WeakPolarHBondContact O-CH2 3.34Å; F27-I79 HydrophobicContact CB-CD1 3.49Å; F27-I79 VanDerWaalsContact CB-CD1 3.49Å; F27-I79 HydrophobicContact CB-CG1 4.09Å; F27-I79 HydrophobicContact CD1-CG1 4.39Å; F27-I79 HydrophobicContact CD2-CD1 4.26Å; F27-I79 HydrophobicContact CD2-CG2 4.38Å; F27-I79 HydrophobicContact CE2-CG2 4.49Å; F27-I79 HydrophobicContact CG-CD1 3.89Å; F27-I79 HydrophobicContact CG-CG1 4.15Å; F27-I79 HydrophobicContact CG-CG2 4.47Å; F27-L144 HydrophobicContact CB-CD2 4.25Å; F27-L144 HydrophobicContact CD1-CD2 3.59Å; F27-L144 HydrophobicContact CD2-CD2 3.81Å; F27-L144 HydrophobicContact CE1-CD2 3.74Å; F27-L144 HydrophobicContact CE2-CD2 3.91Å; F27-L144 HydrophobicContact CG-CD2 3.62Å; F27-L144 HydrophobicContact CZ-CD2 3.91Å
28E98.2Very high97.7Very high56 Ų5641.6 Ų41.626%0.26220%0.199SC..Hα-helixtrans-60.8-48.3-178.8-62.9-66.5137.700111.2L24 R25 A30 R31 D32 W78L24-E28 PolarHBondContact O-N 3.44Å; R25-E28 PolarHBondContact O-N 3.5Å; E28-A30 PolarHBondContact O-N 2.88Å; E28-R31 PolarHBondContact O-N 3.14Å; E28-R31 IonicContact OE1-NH1 3.77Å; E28-R31 IonicContact OE2-CZ 3.33Å; E28-R31 IonicContact OE2-NH1 2.7Å; E28-R31 IonicContact OE2-NH2 3.66Å; E28-R31 PolarHBondContact OE2-NH2 2.97Å; E28-D32 PolarHBondContact O-N 3.44Å; E28-W78 PolarHBondContact OE1-NE1 3.09Å
29I97.6Very high97.6Very high18 Ų1848 Ų489%0.09223%0.234CC..Hα-helixtrans-64.5-42.2179.8-47.5157.9000110.9R25 D32 Y33 I176 V203 E205R25-I29 HydrophobicContact CG-CD1 4Å; R25-I29 HydrophobicContact CG-CG1 4.36Å; R25-I29 VanDerWaalsContact CZ-CG1 3.45Å; R25-I29 VanDerWaalsContact O-CG1 3.3Å; R25-I29 WeakPolarHBondContact O-CG1 3.22Å; R25-I29 PolarHBondContact O-N 2.78Å; R25-I29 VanDerWaalsContact O-N 3.17Å; I29-D32 PolarHBondContact O-N 3.49Å; I29-Y33 WeakPolarHBondContact O-CB 3.14Å; I29-Y33 PolarHBondContact O-N 3.3Å; I29-I176 HydrophobicContact CD1-CG2 4.35Å; I29-V203 HydrophobicContact CG2-CG1 3.44Å; I29-V203 VanDerWaalsContact CG2-CG1 3.44Å; I29-E205 HydrophobicContact CD1-CB 4.03Å; I29-E205 HydrophobicContact CD1-CG 4.05Å; I29-E205 WeakPolarHBondContact CD1-OE2 3.35Å
30A98.6Very high97.5Very high0 Ų049.4 Ų49.40%024%0.239CC..Hα-helixtrans-62.8-42.7178.900000111.9L10 M26 F27 E28 L34 L144 V174 I176L10-A30 HydrophobicContact CD1-CB 3.55Å; M26-A30 WeakPolarHBondContact O-CB 3.26Å; M26-A30 PolarHBondContact O-N 3.23Å; F27-A30 PolarHBondContact O-N 2.84Å; E28-A30 PolarHBondContact O-N 2.88Å; A30-L34 WeakPolarHBondContact O-CB 3.39Å; A30-L34 WeakPolarHBondContact O-CG 3.19Å; A30-L34 PolarHBondContact O-N 3.25Å; A30-L144 HydrophobicContact CB-CD1 3.6Å; A30-L144 HydrophobicContact CB-CD2 4.36Å; A30-V174 HydrophobicContact CB-CB 4.39Å; A30-V174 HydrophobicContact CB-CG1 3.65Å; A30-I176 HydrophobicContact CB-CD1 4.33Å
31R98.5Very high97.5Very high59 Ų5951.3 Ų51.322%0.22325%0.248CC..Hα-helixtrans-62-51.5176174.4-176.377.6-169.8-3111.4F27 E28 Y33 L34 N35 V42 W78F27-R31 WeakPolarHBondContact O-CB 3.31Å; F27-R31 PolarHBondContact O-N 3.32Å; E28-R31 PolarHBondContact O-N 3.14Å; E28-R31 IonicContact OE1-NH1 3.77Å; E28-R31 IonicContact OE2-CZ 3.33Å; E28-R31 IonicContact OE2-NH1 2.7Å; E28-R31 IonicContact OE2-NH2 3.66Å; E28-R31 PolarHBondContact OE2-NH2 2.97Å; R31-Y33 VanDerWaalsContact C-N 3.3Å; R31-Y33 PolarHBondContact O-N 2.75Å; R31-L34 PolarHBondContact O-N 3.42Å; R31-N35 WeakPolarHBondContact O-CB 3.35Å; R31-N35 VanDerWaalsContact O-CG 3.29Å; R31-N35 PolarHBondContact O-N 3.2Å; R31-V42 HydrophobicContact CB-CB 4.3Å; R31-V42 HydrophobicContact CB-CG1 4.19Å; R31-V42 HydrophobicContact CG-CB 3.92Å; R31-V42 HydrophobicContact CG-CG1 4.12Å; R31-V42 HydrophobicContact CG-CG2 4.5Å; R31-W78 HydrophobicContact CB-CH2 3.68Å; R31-W78 HydrophobicContact CB-CZ2 3.97Å; R31-W78 HydrophobicContact CB-CZ3 4.39Å; R31-W78 HydrophobicContact CG-CH2 4.37Å
32D98.2Very high97.6Very high64 Ų6448.8 Ų48.834%0.34224%0.236SC..Hα-helixtrans-59.1-46.2-177.5-63.9-9.4000109.7E28 I29 E36E28-D32 PolarHBondContact O-N 3.44Å; I29-D32 PolarHBondContact O-N 3.49Å; D32-E36 VanDerWaalsContact O-CB 3.32Å; D32-E36 WeakPolarHBondContact O-CB 3.43Å; D32-E36 VanDerWaalsContact O-CG 3.26Å; D32-E36 WeakPolarHBondContact O-CG 3.41Å; D32-E36 PolarHBondContact O-N 3.41Å; D32-E36 VanDerWaalsContact O-N 3.1Å
33Y98.5Very high97.7Very high72 Ų7249 Ų4928%0.28224%0.237SC..Hα-helixtrans-58.9-51.6176.4179-88.4000112.9I29 R31 E36 N37 T38 H201 V203I29-Y33 WeakPolarHBondContact O-CB 3.14Å; I29-Y33 PolarHBondContact O-N 3.3Å; R31-Y33 VanDerWaalsContact C-N 3.3Å; R31-Y33 PolarHBondContact O-N 2.75Å; Y33-E36 PolarHBondContact O-N 3.07Å; Y33-N37 HydrophobicContact CE1-CB 4.41Å; Y33-N37 HydrophobicContact CE2-CB 4.28Å; Y33-N37 VanDerWaalsContact O-CB 3.28Å; Y33-N37 WeakPolarHBondContact O-CB 3.36Å; Y33-N37 PolarHBondContact O-N 3.04Å; Y33-N37 PolarHBondContact O-ND2 2.93Å; Y33-T38 HydrophobicContact CE1-CG2 4.42Å; Y33-H201 HydrophobicContact CD1-CB 4.46Å; Y33-H201 HydrophobicContact CE1-CB 3.92Å; Y33-V203 HydrophobicContact CD1-CG2 3.65Å; Y33-V203 HydrophobicContact CD2-CG1 4.05Å; Y33-V203 HydrophobicContact CD2-CG2 4.06Å; Y33-V203 HydrophobicContact CE1-CG2 4.22Å; Y33-V203 HydrophobicContact CG-CB 4.38Å; Y33-V203 HydrophobicContact CG-CG1 3.99Å; Y33-V203 HydrophobicContact CG-CG2 3.57Å
34L98.4Very high97.7Very high0 Ų047.4 Ų47.40%023%0.229CC..Hα-helixtrans-63.9-46.6-176.6-74.4-178.3000111.4L10 A30 R31 E36 T38 F40 V42 M142 V174 H201L10-L34 HydrophobicContact CD2-CD1 3.82Å; A30-L34 WeakPolarHBondContact O-CB 3.39Å; A30-L34 WeakPolarHBondContact O-CG 3.19Å; A30-L34 PolarHBondContact O-N 3.25Å; R31-L34 PolarHBondContact O-N 3.42Å; L34-E36 VanDerWaalsContact C-N 3.26Å; L34-E36 PolarHBondContact O-N 3.16Å; L34-T38 HydrophobicContact CD2-CG2 3.84Å; L34-T38 WeakPolarHBondContact O-CB 3.49Å; L34-T38 PolarHBondContact O-N 2.95Å; L34-T38 PolarHBondContact O-OG1 3.41Å; L34-F40 HydrophobicContact CD2-CD2 4.32Å; L34-V42 HydrophobicContact CB-CG2 3.83Å; L34-V42 HydrophobicContact CD1-CG2 3.6Å; L34-V42 HydrophobicContact CG-CG2 4.36Å; L34-M142 HydrophobicContact CD1-SD 4Å; L34-M142 HydrophobicContact CD2-SD 4.33Å; L34-V174 HydrophobicContact CD1-CG2 3.81Å; L34-V174 HydrophobicContact CD2-CG2 4.33Å; L34-V174 HydrophobicContact CG-CG2 4.28Å; L34-H201 HydrophobicContact CD2-CB 4.24Å
35N97.6Very high97.8Very high70 Ų7046.1 Ų46.137%0.37422%0.222SC..Hα-helixtrans-63.6-31.7-179.1-71.2-3.2000112.7R31 V42R31-N35 WeakPolarHBondContact O-CB 3.35Å; R31-N35 VanDerWaalsContact O-CG 3.29Å; R31-N35 PolarHBondContact O-N 3.2Å; N35-V42 PolarHBondContact OD1-N 2.64Å
36E97.1Very high97.8Very high152 Ų15242.1 Ų42.171%0.7121%0.207SC*.Hα-helixtrans-89.8-31.7-177.6-70.7176.8-178.200113.9D32 Y33 L34D32-E36 VanDerWaalsContact O-CB 3.32Å; D32-E36 WeakPolarHBondContact O-CB 3.43Å; D32-E36 VanDerWaalsContact O-CG 3.26Å; D32-E36 WeakPolarHBondContact O-CG 3.41Å; D32-E36 PolarHBondContact O-N 3.41Å; D32-E36 VanDerWaalsContact O-N 3.1Å; Y33-E36 PolarHBondContact O-N 3.07Å; L34-E36 VanDerWaalsContact C-N 3.26Å; L34-E36 PolarHBondContact O-N 3.16Å
37N97.5Very high97.9Very high100 Ų10041.3 Ų41.354%0.53520%0.203SC..Hα-helixtrans-116.70.1-166.5-58.8-87.8000113.7Y33Y33-N37 HydrophobicContact CE1-CB 4.41Å; Y33-N37 HydrophobicContact CE2-CB 4.28Å; Y33-N37 VanDerWaalsContact O-CB 3.28Å; Y33-N37 WeakPolarHBondContact O-CB 3.36Å; Y33-N37 PolarHBondContact O-N 3.04Å; Y33-N37 PolarHBondContact O-ND2 2.93Å
38T96.6Very high97.9Very high33 Ų3341.3 Ų41.320%0.20220%0.203CC..SBendtrans-139.5173-178.177.70000111Y33 L34 F40Y33-T38 HydrophobicContact CE1-CG2 4.42Å; L34-T38 HydrophobicContact CD2-CG2 3.84Å; L34-T38 WeakPolarHBondContact O-CB 3.49Å; L34-T38 PolarHBondContact O-N 2.95Å; L34-T38 PolarHBondContact O-OG1 3.41Å; T38-F40 HydrophobicContact CG2-CD2 4.47Å; T38-F40 PolarHBondContact O-N 3.27Å; T38-F40 WeakPolarHBondContact OG1-CB 3.28Å; T38-F40 VanDerWaalsContact OG1-CD2 3.32Å; T38-F40 WeakPolarHBondContact OG1-CD2 3.2Å; T38-F40 PolarHBondContact OG1-N 3.26Å; T38-F40 VanDerWaalsContact OG1-N 3.11Å
39D95.7Very high97.8Very high135 Ų13538.7 Ų38.772%0.72219%0.191SC*.SBendtrans-81.45.8173.1-60.1-46.8000112.8G5 I6G5-D39 CarbonylContact C-O 3.49Å; G5-D39 WeakPolarHBondContact CA-O 3.4Å; I6-D39 PolarHBondContact N-O 3.32Å
40F97.1Very high97.8Very high30 Ų3038.2 Ų38.213%0.13219%0.189CC..EExtended strand (participates in β ladder)trans-83.8142.4178.8-64.9-68.7000112I6 C8 L34 T38 R140 M142 H201I6-F40 HydrophobicContact CB-CD1 3.74Å; I6-F40 HydrophobicContact CB-CE1 4.03Å; I6-F40 HydrophobicContact CD1-CE1 4.29Å; I6-F40 HydrophobicContact CG2-CD1 3.86Å; I6-F40 HydrophobicContact CG2-CE1 3.82Å; I6-F40 CarbonylContact O-C 3.6Å; I6-F40 WeakPolarHBondContact O-CA 3.15Å; C8-F40 HydrophobicContact CB-CB 3.96Å; C8-F40 HydrophobicContact CB-CD1 4.03Å; C8-F40 HydrophobicContact CB-CG 4.25Å; L34-F40 HydrophobicContact CD2-CD2 4.32Å; T38-F40 HydrophobicContact CG2-CD2 4.47Å; T38-F40 PolarHBondContact O-N 3.27Å; T38-F40 WeakPolarHBondContact OG1-CB 3.28Å; T38-F40 VanDerWaalsContact OG1-CD2 3.32Å; T38-F40 WeakPolarHBondContact OG1-CD2 3.2Å; T38-F40 PolarHBondContact OG1-N 3.26Å; T38-F40 VanDerWaalsContact OG1-N 3.11Å; F40-R140 HydrophobicContact CD1-CB 4.16Å; F40-R140 HydrophobicContact CE1-CB 3.62Å; F40-R140 HydrophobicContact CE1-CG 4.05Å; F40-R140 HydrophobicContact CZ-CB 4.38Å; F40-R140 HydrophobicContact CZ-CG 4.32Å; F40-M142 HydrophobicContact CD1-CE 4.4Å; F40-M142 HydrophobicContact CD2-CE 3.65Å; F40-M142 HydrophobicContact CE1-CE 4.03Å; F40-M142 HydrophobicContact CE2-CE 3.2Å; F40-M142 HydrophobicContact CG-CE 4.25Å; F40-M142 HydrophobicContact CZ-CE 3.42Å; F40-M142 VanDerWaalsContact CZ-CE 3.42Å; F40-H201 AromaticContact CE2-NE2 3.99Å
41E97.4Very high97.8Very high44 Ų4439.6 Ų39.621%0.20620%0.196CC..EExtended strand (participates in β ladder)trans-110.7110.4165.1-179.6-169.6149.700108.2H3 S4 I6 P7 C8 I43H3-E41 VanDerWaalsContact C-OE2 3.29Å; H3-E41 WeakPolarHBondContact CA-OE2 3.38Å; H3-E41 WeakPolarHBondContact CB-OE2 3.47Å; H3-E41 IonicContact CE1-OE1 3.99Å; H3-E41 IonicContact CG-OE2 2.59Å; H3-E41 IonicContact ND1-OE1 3.27Å; H3-E41 PolarHBondContact ND1-OE1 3.05Å; H3-E41 VanDerWaalsContact ND1-OE1 3.07Å; H3-E41 IonicContact ND1-OE2 2.64Å; H3-E41 PolarHBondContact ND1-OE2 3.22Å; S4-E41 PolarHBondContact N-OE2 3.06Å; S4-E41 PolarHBondContact OG-OE2 3.2Å; I6-E41 PolarHBondContact O-N 3.37Å; P7-E41 CarbonylContact C-O 3.6Å; P7-E41 WeakPolarHBondContact CA-O 3.4Å; C8-E41 PolarHBondContact N-O 3.22Å; E41-I43 HydrophobicContact CG-CG2 4Å; E41-I43 PolarHBondContact O-N 3.4Å
42V98.4Very high97.6Very high12 Ų1239.9 Ų39.97%0.07320%0.201CC..EExtended strand (participates in β ladder)trans-75.2111.2177176.80000109.9C8 L10 R31 L34 N35 W78C8-V42 HydrophobicContact CB-CG2 4.26Å; C8-V42 CarbonylContact O-C 3.52Å; C8-V42 WeakPolarHBondContact O-CA 3.45Å; L10-V42 HydrophobicContact CD1-CG1 4.09Å; L10-V42 HydrophobicContact CD1-CG2 4.47Å; L10-V42 HydrophobicContact CG-CG1 4.08Å; L10-V42 HydrophobicContact CG-CG2 4.48Å; R31-V42 HydrophobicContact CB-CB 4.3Å; R31-V42 HydrophobicContact CB-CG1 4.19Å; R31-V42 HydrophobicContact CG-CB 3.92Å; R31-V42 HydrophobicContact CG-CG1 4.12Å; R31-V42 HydrophobicContact CG-CG2 4.5Å; L34-V42 HydrophobicContact CB-CG2 3.83Å; L34-V42 HydrophobicContact CD1-CG2 3.6Å; L34-V42 HydrophobicContact CG-CG2 4.36Å; N35-V42 PolarHBondContact OD1-N 2.64Å; V42-W78 HydrophobicContact CG1-CE3 4.09Å; V42-W78 HydrophobicContact CG1-CH2 4.2Å; V42-W78 HydrophobicContact CG1-CZ3 3.48Å; V42-W78 VanDerWaalsContact CG1-CZ3 3.48Å
43I97.5Very high97.5Very high23 Ų2340.1 Ų40.112%0.11821%0.208CC..EExtended strand (participates in β ladder)trans-102.9-6.8-177.359.3156.5000113.2P7 C8 V9 E41 L105 Y108 L109P7-I43 HydrophobicContact CB-CD1 3.91Å; P7-I43 HydrophobicContact CB-CG1 4.27Å; C8-I43 WeakPolarHBondContact O-CG1 3.28Å; C8-I43 PolarHBondContact O-N 3.08Å; V9-I43 HydrophobicContact CG2-CD1 4.43Å; V9-I43 HydrophobicContact CG2-CG1 4.04Å; E41-I43 HydrophobicContact CG-CG2 4Å; E41-I43 PolarHBondContact O-N 3.4Å; I43-L105 HydrophobicContact CD1-CD1 3.8Å; I43-Y108 HydrophobicContact CD1-CD1 4.32Å; I43-Y108 HydrophobicContact CD1-CE1 3.85Å; I43-L109 HydrophobicContact CD1-CD2 4.19Å
44G98.4Very high97.1Very high0 Ų042 Ų420%022%0.215CC..EExtended strand (participates in β ladder)trans-166.9151-178.700000114.1V9 L10V9-G44 WeakPolarHBondContact CA-O 3.38Å; L10-G44 PolarHBondContact N-O 2.59Å
45G98.7Very high96.4Very high0 Ų045.3 Ų45.30%025%0.25CC..EExtended strand (participates in β ladder)trans-126.7142.3170.100000110.4L10 F27 W78 I79 G80L10-G45 CarbonylContact O-C 3.57Å; L10-G45 WeakPolarHBondContact O-CA 3.31Å; F27-G45 VanDerWaalsContact CE1-CA 3.46Å; G45-W78 PolarHBondContact N-O 2.57Å; G45-I79 CarbonylContact O-C 3.59Å; G45-I79 WeakPolarHBondContact O-CA 3.44Å; G45-G80 PolarHBondContact O-N 3.31Å
46V98.6Very high95.9Very high0 Ų045.7 Ų45.70%025%0.248CC..EExtended strand (participates in β ladder)trans-133.2119.4-174.8-175.10000111V9 L10 L11 C12 D82 L101 F117 L121V9-V46 HydrophobicContact CG1-CG2 3.85Å; L10-V46 PolarHBondContact O-N 3.49Å; L11-V46 HydrophobicContact CD1-CB 4.34Å; L11-V46 HydrophobicContact CD1-CG1 4.3Å; C12-V46 PolarHBondContact N-O 3.44Å; V46-D82 HydrophobicContact CG1-CB 3.48Å; V46-D82 VanDerWaalsContact CG1-CB 3.48Å; V46-L101 HydrophobicContact CB-CD2 4Å; V46-L101 HydrophobicContact CG1-CD2 4.43Å; V46-L101 HydrophobicContact CG2-CD1 3.95Å; V46-L101 HydrophobicContact CG2-CD2 3.88Å; V46-F117 HydrophobicContact CG2-CD1 4.47Å; V46-F117 HydrophobicContact CG2-CE1 3.87Å; V46-L121 HydrophobicContact CG1-CD1 4.46Å; V46-L121 HydrophobicContact CG2-CD1 3.63Å
47L98.6Very high95.5Very high0 Ų046.5 Ų46.50%025%0.249CC..EExtended strand (participates in β ladder)trans-81.4124.8160.9-58.2-176.7000109.2C12 F16 L24 F27 P49 A69 T73 G80 I81 D82C12-L47 HydrophobicContact CB-CD2 4.16Å; F16-L47 HydrophobicContact CD2-CB 4.48Å; F16-L47 HydrophobicContact CE1-CD2 3.72Å; F16-L47 HydrophobicContact CE1-CG 4.5Å; F16-L47 HydrophobicContact CE2-CB 3.94Å; F16-L47 HydrophobicContact CZ-CB 3.97Å; F16-L47 HydrophobicContact CZ-CD2 3.72Å; F16-L47 HydrophobicContact CZ-CG 4.36Å; L24-L47 HydrophobicContact CD2-CD1 4.49Å; F27-L47 HydrophobicContact CD2-CD2 4.39Å; F27-L47 HydrophobicContact CE2-CD2 3.4Å; F27-L47 VanDerWaalsContact CE2-CD2 3.4Å; F27-L47 HydrophobicContact CE2-CG 4.42Å; F27-L47 HydrophobicContact CZ-CD2 3.95Å; L47-P49 WeakPolarHBondContact O-CD 3.15Å; L47-A69 HydrophobicContact CD1-CB 4.24Å; L47-T73 HydrophobicContact CD1-CG2 3.54Å; L47-T73 HydrophobicContact CG-CG2 4.06Å; L47-G80 PolarHBondContact N-O 2.97Å; L47-I81 HydrophobicContact CB-CG2 4.26Å; L47-I81 CarbonylContact O-C 3.52Å; L47-I81 WeakPolarHBondContact O-CA 3.3Å; L47-D82 PolarHBondContact O-N 3.33Å
48S97.9Very high95.2Very high0 Ų044.7 Ų44.70%024%0.239CC..EExtended strand (participates in β ladder)trans-115.896.9174-171.10000110.9C12 G14 F16 V50 V97C12-S48 PolarHBondContact O-N 2.74Å; G14-S48 PolarHBondContact N-O 3.4Å; F16-S48 WeakPolarHBondContact CE2-O 3.44Å; S48-V50 PolarHBondContact O-N 3.48Å; S48-V97 WeakPolarHBondContact OG-CG1 3.46Å
49P97.9Very high95.1Very high0 Ų044.8 Ų44.80%024%0.239CC..EExtended strand (participates in β ladder)trans-64.2131.7179.2-18.130.1000111.5G14 F16 L47 I66 A69 D82 C86G14-P49 CarbonylContact O-C 3.57Å; G14-P49 WeakPolarHBondContact O-CA 3.32Å; F16-P49 HydrophobicContact CD2-CB 3.91Å; F16-P49 HydrophobicContact CD2-CG 3.85Å; F16-P49 HydrophobicContact CE2-CG 4.41Å; L47-P49 WeakPolarHBondContact O-CD 3.15Å; P49-I66 HydrophobicContact CG-CG1 4.32Å; P49-A69 HydrophobicContact CG-CB 4.35Å; P49-D82 WeakPolarHBondContact CD-O 3.39Å; P49-C86 PolarHBondContact O-SG 2.73Å
50V97.2Very high95.1Very high9 Ų939.3 Ų39.36%0.05521%0.21CC..PPolyproline II helixtrans-64.1156.6179.9-60.70000112.4G14 S48 Y54 R65 E85 C86G14-V50 PolarHBondContact O-N 3.36Å; S48-V50 PolarHBondContact O-N 3.48Å; V50-Y54 HydrophobicContact CB-CG 4.25Å; V50-Y54 HydrophobicContact CG2-CD1 3.89Å; V50-Y54 HydrophobicContact CG2-CG 3.88Å; V50-R65 PolarHBondContact O-NH1 3.18Å; V50-R65 PolarHBondContact O-NH2 3.06Å; V50-E85 VanDerWaalsContact CA-CD 3.43Å; V50-E85 WeakPolarHBondContact CA-OE1 3.45Å; V50-E85 WeakPolarHBondContact CB-OE1 3.36Å; V50-C86 PolarHBondContact O-SG 3.27Å; V50-C86 VanDerWaalsContact O-SG 3.36Å
51H97.2Very high95.1Very high29 Ų2940 Ų4013%0.13422%0.222CC..PPolyproline II helixtrans-63.6154.8174.8-171.8-98000112.9S53 Y54 E85 Q88 W91H51-S53 WeakPolarHBondContact ND1-CB 3.34Å; H51-S53 PolarHBondContact ND1-N 3.02Å; H51-S53 PolarHBondContact ND1-OG 3.49Å; H51-S53 PolarHBondContact O-N 3.16Å; H51-Y54 WeakPolarHBondContact O-CB 3.32Å; H51-Y54 PolarHBondContact O-N 3.37Å; H51-Y54 VanDerWaalsContact O-N 3.08Å; H51-E85 HydrophobicContact CB-CG 4.36Å; H51-E85 PolarHBondContact N-OE1 2.78Å; H51-Q88 PolarHBondContact CD2-O 3.13Å; H51-Q88 PolarHBondContact NE2-O 2.91Å; H51-W91 HydrophobicContact CB-CB 4.42Å; H51-W91 PolarHBondContact ND1-N 3.37Å
52D96.2Very high95Very high64 Ų6438.8 Ų38.834%0.34222%0.218SC..G310 helixtrans-63.8-27.5-178.8-79.9-7.6000113.6Y54 A61 S62 R65D52-Y54 PolarHBondContact O-N 2.98Å; D52-A61 WeakPolarHBondContact OD2-CA 3.42Å; D52-S62 VanDerWaalsContact CG-N 3.29Å; D52-S62 WeakPolarHBondContact OD1-CA 3.16Å; D52-S62 WeakPolarHBondContact OD1-CB 3.31Å; D52-S62 PolarHBondContact OD1-N 2.76Å; D52-S62 PolarHBondContact OD2-N 3.25Å; D52-R65 IonicContact OD1-CZ 3.79Å; D52-R65 IonicContact OD1-NE 3.85Å; D52-R65 IonicContact OD1-NH2 3.97Å; D52-R65 PolarHBondContact OD1-NH2 2.6Å
53S95Very high95Very high69 Ų6944 Ų4448%0.48325%0.246SC..G310 helixtrans-76.42.8175.474.20000114.7H51 G55 W91H51-S53 WeakPolarHBondContact ND1-CB 3.34Å; H51-S53 PolarHBondContact ND1-N 3.02Å; H51-S53 PolarHBondContact ND1-OG 3.49Å; H51-S53 PolarHBondContact O-N 3.16Å; S53-G55 PolarHBondContact O-N 3.27Å; S53-W91 PolarHBondContact OG-N 3.07Å
54Y89.8Confident95Very high111 Ų11145.3 Ų45.344%0.43525%0.251SS..G310 helixtrans-58.5-19.2174.9-178.1-112.3000113.2V50 H51 D52 K56 W91V50-Y54 HydrophobicContact CB-CG 4.25Å; V50-Y54 HydrophobicContact CG2-CD1 3.89Å; V50-Y54 HydrophobicContact CG2-CG 3.88Å; H51-Y54 WeakPolarHBondContact O-CB 3.32Å; H51-Y54 PolarHBondContact O-N 3.37Å; H51-Y54 VanDerWaalsContact O-N 3.08Å; D52-Y54 PolarHBondContact O-N 2.98Å; Y54-K56 HydrophobicContact CD1-CB 3.82Å; Y54-K56 HydrophobicContact CE1-CB 4.13Å; Y54-K56 HydrophobicContact CE1-CD 4.4Å; Y54-K56 PolarHBondContact O-N 3.45Å; Y54-W91 AromaticContact CD2-CD1 3.45Å; Y54-W91 VanDerWaalsContact CD2-CD1 3.45Å; Y54-W91 HydrophobicContact CD2-CG 4.09Å; Y54-W91 AromaticContact CD2-NE1 3.45Å; Y54-W91 AromaticContact CE2-NE1 3.82Å
55G83.8Confident95Very high70 Ų7045.3 Ų45.372%0.72225%0.251SS*.  trans77.918169.600000114.8S53S53-G55 PolarHBondContact O-N 3.27Å
56K87.8Confident95Very high79 Ų7946 Ų4634%0.34326%0.255SS..  trans-73.2135.8176.6-172.9171.2-171.8161.90111.3S15 Y54 D58 L59S15-K56 WeakPolarHBondContact OG-CD 3.44Å; S15-K56 PolarHBondContact OG-NZ 3.23Å; Y54-K56 HydrophobicContact CD1-CB 3.82Å; Y54-K56 HydrophobicContact CE1-CB 4.13Å; Y54-K56 HydrophobicContact CE1-CD 4.4Å; Y54-K56 PolarHBondContact O-N 3.45Å; K56-D58 PolarHBondContact O-N 2.89Å; K56-L59 HydrophobicContact CB-CB 4.28Å; K56-L59 HydrophobicContact CB-CD2 4.45Å; K56-L59 WeakPolarHBondContact O-CB 3.24Å; K56-L59 PolarHBondContact O-N 3.44Å
57K88Confident95Very high169 Ų16949 Ų4974%0.73527%0.269SS*.THydrogen-bonded Turntrans-58.1137.6174.2-174.5178179.1178.40111.6L59K57-L59 PolarHBondContact O-N 3.41Å
58D90.9Very high95Very high61 Ų6149 Ų4933%0.32627%0.269SS..THydrogen-bonded Turntrans60.122.5-179.1-47.9-24.6000113.9N17 K56 C60 R221N17-D58 PolarHBondContact ND2-O 3.36Å; K56-D58 PolarHBondContact O-N 2.89Å; D58-C60 PolarHBondContact O-N 2.9Å; D58-R221 IonicContact OD2-CZ 2.91Å; D58-R221 IonicContact OD2-NH1 2.94Å; D58-R221 PolarHBondContact OD2-NH1 2.76Å
59L95.1Very high95Very high36 Ų3649 Ų4919%0.18827%0.269CS..PPolyproline II helixtrans-68.7118.8177.7-17066.4000110.1N17 K56 K57N17-L59 HydrophobicContact CB-CD1 4.01Å; N17-L59 WeakPolarHBondContact ND2-CA 3.37Å; K56-L59 HydrophobicContact CB-CB 4.28Å; K56-L59 HydrophobicContact CB-CD2 4.45Å; K56-L59 WeakPolarHBondContact O-CB 3.24Å; K56-L59 PolarHBondContact O-N 3.44Å; K57-L59 PolarHBondContact O-N 3.41Å
60C95.2Very high95Very high19 Ų1953.5 Ų53.513%0.12829%0.289CS..PPolyproline II helixtrans-76.8159.6170.370.50000110.9N17 D58 H64 R65N17-C60 PolarHBondContact OD1-N 2.91Å; N17-C60 PolarHBondContact OD1-SG 2.97Å; D58-C60 PolarHBondContact O-N 2.9Å; C60-H64 HydrophobicContact CB-CB 4.48Å; C60-R65 WeakPolarHBondContact O-CD 3.38Å; C60-R65 PolarHBondContact O-NE 2.77Å; C60-R65 WeakPolarHBondContact SG-CG 3.32Å
61A96.8Very high95.1Very high46 Ų4655 Ų5538%0.3830%0.296SS..PPolyproline II helixtrans-54.2149.2-179.400000112D52 D63 H64 R65D52-A61 WeakPolarHBondContact OD2-CA 3.42Å; A61-D63 PolarHBondContact O-N 2.87Å; A61-D63 VanDerWaalsContact O-N 3.15Å; A61-H64 PolarHBondContact O-N 2.77Å; A61-H64 VanDerWaalsContact O-N 3.08Å; A61-R65 PolarHBondContact O-N 3.11Å
62S96.9Very high95.2Very high17 Ų1753.8 Ų53.812%0.11929%0.291CS..Hα-helixtrans-55-36.5-176.3540000112.4D52 H64 R65 I66 C86D52-S62 VanDerWaalsContact CG-N 3.29Å; D52-S62 WeakPolarHBondContact OD1-CA 3.16Å; D52-S62 WeakPolarHBondContact OD1-CB 3.31Å; D52-S62 PolarHBondContact OD1-N 2.76Å; D52-S62 PolarHBondContact OD2-N 3.25Å; S62-H64 VanDerWaalsContact C-N 3.31Å; S62-H64 PolarHBondContact O-N 2.84Å; S62-R65 PolarHBondContact O-N 3.4Å; S62-I66 WeakPolarHBondContact O-CB 3.37Å; S62-I66 WeakPolarHBondContact O-CG1 3.27Å; S62-I66 PolarHBondContact O-N 3.24Å; S62-C86 VanDerWaalsContact CB-SG 3.59Å
63D97.8Very high95.3Very high121 Ų12151 Ų5165%0.64728%0.276SS*.Hα-helixtrans-57.7-43.1179.6-68.7-8.9000112.1A61 E67A61-D63 PolarHBondContact O-N 2.87Å; A61-D63 VanDerWaalsContact O-N 3.15Å; D63-E67 WeakPolarHBondContact O-CB 3.46Å; D63-E67 PolarHBondContact O-N 3.42Å
64H98.2Very high95.4Very high51 Ų5151.3 Ų51.324%0.23628%0.278CS..Hα-helixtrans-66.4-42.1175.2-67.6-51.5000111.5C60 A61 S62 E67 M68 Y237 L243C60-H64 HydrophobicContact CB-CB 4.48Å; A61-H64 PolarHBondContact O-N 2.77Å; A61-H64 VanDerWaalsContact O-N 3.08Å; S62-H64 VanDerWaalsContact C-N 3.31Å; S62-H64 PolarHBondContact O-N 2.84Å; H64-E67 PolarHBondContact O-N 3.19Å; H64-M68 HydrophobicContact CB-CE 4.21Å; H64-M68 WeakPolarHBondContact O-CB 3.28Å; H64-M68 VanDerWaalsContact O-CE 3.31Å; H64-M68 WeakPolarHBondContact O-CE 3.31Å; H64-M68 VanDerWaalsContact O-CG 3.32Å; H64-M68 WeakPolarHBondContact O-CG 3.28Å; H64-M68 PolarHBondContact O-N 2.96Å; H64-Y237 HydrophobicContact CB-CE1 4.18Å; H64-Y237 AromaticContact ND1-CE1 3.69Å; H64-Y237 AromaticContact ND1-CZ 3.72Å; H64-Y237 PolarHBondContact ND1-OH 3.11Å; H64-L243 HydrophobicContact CB-CD1 3.99Å
65R98.3Very high95.7Very high0 Ų050.9 Ų50.90%029%0.292CS..Hα-helixtrans-70.3-39.3-176.7-60.3-178.1-61.8102.30.3111.9S15 V50 D52 C60 A61 S62 M68 A69S15-R65 VanDerWaalsContact O-CD 3.27Å; S15-R65 WeakPolarHBondContact O-CD 3.33Å; S15-R65 PolarHBondContact O-NH1 2.93Å; S15-R65 VanDerWaalsContact O-NH1 3.12Å; V50-R65 PolarHBondContact O-NH1 3.18Å; V50-R65 PolarHBondContact O-NH2 3.06Å; D52-R65 IonicContact OD1-CZ 3.79Å; D52-R65 IonicContact OD1-NE 3.85Å; D52-R65 IonicContact OD1-NH2 3.97Å; D52-R65 PolarHBondContact OD1-NH2 2.6Å; C60-R65 WeakPolarHBondContact O-CD 3.38Å; C60-R65 PolarHBondContact O-NE 2.77Å; C60-R65 WeakPolarHBondContact SG-CG 3.32Å; A61-R65 PolarHBondContact O-N 3.11Å; S62-R65 PolarHBondContact O-N 3.4Å; R65-M68 HydrophobicContact CG-CE 4.21Å; R65-A69 WeakPolarHBondContact O-CB 3.23Å; R65-A69 PolarHBondContact O-N 3.38Å
66I98Very high96.4Very high16 Ų1648.3 Ų48.38%0.08226%0.262CS..Hα-helixtrans-60.1-49172.2-72.6165.4000109.5P49 S62 A69 K70 I81 K83 C86P49-I66 HydrophobicContact CG-CG1 4.32Å; S62-I66 WeakPolarHBondContact O-CB 3.37Å; S62-I66 WeakPolarHBondContact O-CG1 3.27Å; S62-I66 PolarHBondContact O-N 3.24Å; I66-A69 PolarHBondContact O-N 3.16Å; I66-K70 WeakPolarHBondContact O-CG 3.28Å; I66-K70 PolarHBondContact O-N 3.15Å; I66-I81 HydrophobicContact CG2-CD1 3.73Å; I66-K83 HydrophobicContact CD1-CB 3.88Å; I66-K83 HydrophobicContact CG1-CB 4.22Å; I66-C86 HydrophobicContact CD1-CB 3.85Å
67E98.6Very high96.8Very high63 Ų6351.3 Ų51.329%0.29428%0.282SS..Hα-helixtrans-67.5-45-177.7-164.554.6-148.600112D63 H64 A69 K70 L71 Y237D63-E67 WeakPolarHBondContact O-CB 3.46Å; D63-E67 PolarHBondContact O-N 3.42Å; H64-E67 PolarHBondContact O-N 3.19Å; E67-A69 VanDerWaalsContact C-N 3.27Å; E67-A69 PolarHBondContact O-N 3.07Å; E67-K70 PolarHBondContact O-N 2.93Å; E67-K70 IonicContact OE2-NZ 3.96Å; E67-K70 PolarHBondContact OE2-NZ 3.39Å; E67-L71 HydrophobicContact CG-CD1 4.34Å; E67-L71 VanDerWaalsContact O-CG 3.28Å; E67-L71 WeakPolarHBondContact O-CG 3.49Å; E67-L71 PolarHBondContact O-N 2.81Å; E67-Y237 HydrophobicContact CB-CE2 3.9Å; E67-Y237 HydrophobicContact CG-CD2 3.98Å; E67-Y237 HydrophobicContact CG-CE2 3.4Å; E67-Y237 VanDerWaalsContact CG-CE2 3.4Å
68M98.8Very high97.3Very high0 Ų044.5 Ų44.50%025%0.252CS..Hα-helixtrans-58.8-38.6171.8-71.7-177.2-69.700111.9P18 P19 H64 R65 L71 A72 V234 Y237 I238 L243 Y244P18-M68 HydrophobicContact CB-CE 4.45Å; P18-M68 HydrophobicContact CB-SD 3.77Å; P19-M68 HydrophobicContact CG-CB 3.86Å; P19-M68 WeakPolarHBondContact CG-O 3.4Å; H64-M68 HydrophobicContact CB-CE 4.21Å; H64-M68 WeakPolarHBondContact O-CB 3.28Å; H64-M68 VanDerWaalsContact O-CE 3.31Å; H64-M68 WeakPolarHBondContact O-CE 3.31Å; H64-M68 VanDerWaalsContact O-CG 3.32Å; H64-M68 WeakPolarHBondContact O-CG 3.28Å; H64-M68 PolarHBondContact O-N 2.96Å; R65-M68 HydrophobicContact CG-CE 4.21Å; M68-L71 PolarHBondContact O-N 2.84Å; M68-A72 WeakPolarHBondContact O-CB 3.39Å; M68-A72 PolarHBondContact O-N 2.61Å; M68-V234 HydrophobicContact CB-CG1 4.28Å; M68-V234 HydrophobicContact CB-CG2 4.33Å; M68-V234 HydrophobicContact CG-CG1 4.19Å; M68-V234 WeakPolarHBondContact O-CG2 3.21Å; M68-V234 HydrophobicContact SD-CG1 4.29Å; M68-Y237 HydrophobicContact CG-CD1 3.51Å; M68-Y237 HydrophobicContact CG-CE1 3.97Å; M68-Y237 HydrophobicContact CG-CG 4.28Å; M68-Y237 HydrophobicContact SD-CD1 4.3Å; M68-I238 HydrophobicContact SD-CD1 4.13Å; M68-I238 HydrophobicContact SD-CG1 3.69Å; M68-L243 HydrophobicContact CE-CD1 4.05Å; M68-L243 HydrophobicContact SD-CD1 4.06Å; M68-Y244 VanDerWaalsContact CE-OH 3.26Å; M68-Y244 WeakPolarHBondContact CE-OH 3.46Å; M68-Y244 HydrophobicContact SD-CE2 4.35Å
69A98.5Very high97.6Very high0 Ų041.6 Ų41.60%024%0.237CC..Hα-helixtrans-66.2-42.9177.500000111.9L47 P49 R65 I66 E67 L71 A72 T73 I81L47-A69 HydrophobicContact CD1-CB 4.24Å; P49-A69 HydrophobicContact CG-CB 4.35Å; R65-A69 WeakPolarHBondContact O-CB 3.23Å; R65-A69 PolarHBondContact O-N 3.38Å; I66-A69 PolarHBondContact O-N 3.16Å; E67-A69 VanDerWaalsContact C-N 3.27Å; E67-A69 PolarHBondContact O-N 3.07Å; A69-L71 VanDerWaalsContact C-N 3.35Å; A69-L71 PolarHBondContact O-N 3.31Å; A69-A72 PolarHBondContact O-N 2.94Å; A69-T73 WeakPolarHBondContact O-CG2 3.32Å; A69-T73 PolarHBondContact O-N 3.32Å; A69-T73 PolarHBondContact O-OG1 2.85Å; A69-T73 VanDerWaalsContact O-OG1 3.14Å; A69-I81 HydrophobicContact CB-CG2 3.71Å
70K98.2Very high97.8Very high94 Ų9440.1 Ų40.141%0.40923%0.23SC..Hα-helixtrans-57.1-50173.1-69.1178.5-162.8155.30110.9I66 E67 A72 T73 S74 I81I66-K70 WeakPolarHBondContact O-CG 3.28Å; I66-K70 PolarHBondContact O-N 3.15Å; E67-K70 PolarHBondContact O-N 2.93Å; E67-K70 IonicContact OE2-NZ 3.96Å; E67-K70 PolarHBondContact OE2-NZ 3.39Å; K70-A72 VanDerWaalsContact C-N 3.33Å; K70-A72 PolarHBondContact O-N 2.91Å; K70-T73 CarbonylContact O-C 3.39Å; K70-T73 PolarHBondContact O-N 2.74Å; K70-T73 VanDerWaalsContact O-N 3.15Å; K70-T73 PolarHBondContact O-OG1 3.02Å; K70-S74 PolarHBondContact O-N 3.25Å; K70-I81 HydrophobicContact CD-CD1 4.22Å; K70-I81 HydrophobicContact CG-CD1 3.39Å; K70-I81 HydrophobicContact CG-CG1 3.82Å
71L98.7Very high97.9Very high41 Ų4140.4 Ų40.422%0.21523%0.23CC..Hα-helixtrans-61-40.7179.4-66.5168.1000111.7E67 M68 A69 T73 S74 A233 V234 Y237E67-L71 HydrophobicContact CG-CD1 4.34Å; E67-L71 VanDerWaalsContact O-CG 3.28Å; E67-L71 WeakPolarHBondContact O-CG 3.49Å; E67-L71 PolarHBondContact O-N 2.81Å; M68-L71 PolarHBondContact O-N 2.84Å; A69-L71 VanDerWaalsContact C-N 3.35Å; A69-L71 PolarHBondContact O-N 3.31Å; L71-T73 VanDerWaalsContact C-N 3.33Å; L71-T73 PolarHBondContact O-N 3.06Å; L71-S74 WeakPolarHBondContact O-CB 3.42Å; L71-S74 PolarHBondContact O-N 3.26Å; L71-S74 PolarHBondContact O-OG 2.69Å; L71-A233 HydrophobicContact CB-CB 4.02Å; L71-A233 HydrophobicContact CD2-CB 4.09Å; L71-V234 HydrophobicContact CB-CG2 3.92Å; L71-Y237 HydrophobicContact CD1-CD2 3.79Å; L71-Y237 HydrophobicContact CD1-CG 3.9Å
72A98.6Very high97.8Very high3 Ų338.7 Ų38.73%0.02521%0.214CC..Hα-helixtrans-60.3-41.9175.100000112P19 L24 M68 A69 K70 V234P19-A72 HydrophobicContact CB-CB 3.92Å; P19-A72 HydrophobicContact CG-CB 3.83Å; L24-A72 WeakPolarHBondContact CD1-O 3.5Å; M68-A72 WeakPolarHBondContact O-CB 3.39Å; M68-A72 PolarHBondContact O-N 2.61Å; A69-A72 PolarHBondContact O-N 2.94Å; K70-A72 VanDerWaalsContact C-N 3.33Å; K70-A72 PolarHBondContact O-N 2.91Å; A72-V234 HydrophobicContact CB-CG2 3.95Å
73T98.2Very high97.7Very high5 Ų543.9 Ų43.93%0.03123%0.234CC..Hα-helixtrans-86.8-1.9-177.762.40000114.6L24 L47 A69 K70 L71 S75 S76 I79 I81 K118L24-T73 HydrophobicContact CD2-CG2 3.99Å; L47-T73 HydrophobicContact CD1-CG2 3.54Å; L47-T73 HydrophobicContact CG-CG2 4.06Å; A69-T73 WeakPolarHBondContact O-CG2 3.32Å; A69-T73 PolarHBondContact O-N 3.32Å; A69-T73 PolarHBondContact O-OG1 2.85Å; A69-T73 VanDerWaalsContact O-OG1 3.14Å; K70-T73 CarbonylContact O-C 3.39Å; K70-T73 PolarHBondContact O-N 2.74Å; K70-T73 VanDerWaalsContact O-N 3.15Å; K70-T73 PolarHBondContact O-OG1 3.02Å; L71-T73 VanDerWaalsContact C-N 3.33Å; L71-T73 PolarHBondContact O-N 3.06Å; T73-S75 VanDerWaalsContact C-N 3.27Å; T73-S75 PolarHBondContact O-N 3.15Å; T73-S76 PolarHBondContact O-N 3.01Å; T73-S76 VanDerWaalsContact O-N 3.13Å; T73-I79 WeakPolarHBondContact CB-O 3.42Å; T73-I79 HydrophobicContact CG2-CB 4.37Å; T73-I79 HydrophobicContact CG2-CG2 3.67Å; T73-I81 HydrophobicContact CG2-CG2 4.29Å; T73-K118 PolarHBondContact O-NZ 3.42Å
74S97.5Very high97.6Very high76 Ų7639.7 Ų39.753%0.53121%0.21SC..THydrogen-bonded Turntrans-60.7-33.6-171.461.50000113.6K70 L71K70-S74 PolarHBondContact O-N 3.25Å; L71-S74 WeakPolarHBondContact O-CB 3.42Å; L71-S74 PolarHBondContact O-N 3.26Å; L71-S74 PolarHBondContact O-OG 2.69Å
75S95.9Very high97.5Very high102 Ų10237.4 Ų37.471%0.71320%0.199SC*.THydrogen-bonded Turntrans-85.7-6.4179.758.90000115.1T73T73-S75 VanDerWaalsContact C-N 3.27Å; T73-S75 PolarHBondContact O-N 3.15Å
76S98Very high97.3Very high15 Ų1538.1 Ų38.111%0.10520%0.204CC..  trans-94138.5176.7173.50000110.4T73 W78 I79 K118T73-S76 PolarHBondContact O-N 3.01Å; T73-S76 VanDerWaalsContact O-N 3.13Å; S76-W78 VanDerWaalsContact C-N 3.33Å; S76-W78 PolarHBondContact OG-N 3.42Å; S76-W78 PolarHBondContact OG-NE1 2.87Å; S76-I79 WeakPolarHBondContact OG-CB 3.48Å; S76-I79 VanDerWaalsContact OG-CG1 3.31Å; S76-I79 WeakPolarHBondContact OG-CG1 3.4Å; S76-I79 PolarHBondContact OG-N 2.87Å; S76-I79 VanDerWaalsContact OG-N 3.07Å; S76-K118 WeakPolarHBondContact O-CD 2.96Å; S76-K118 PolarHBondContact O-NZ 2.94Å
77D96.9Very high97.1Very high142 Ų14241 Ų4176%0.75923%0.23SC*.SBendtrans-84.3-8.8178.4-65.5-35.4000114
78W98.2Very high96.8Very high26 Ų2640.8 Ų40.810%0.09823%0.229CC..SBendtrans-131.4-16.5-169.172.8-79000114.2L10 F27 E28 R31 V42 G45 S76L10-W78 HydrophobicContact CD1-CH2 4.35Å; L10-W78 HydrophobicContact CD1-CZ3 4.48Å; F27-W78 HydrophobicContact CB-CH2 3.57Å; F27-W78 HydrophobicContact CB-CZ2 3.7Å; F27-W78 AromaticContact CD1-CH2 3.9Å; F27-W78 HydrophobicContact CD1-CH2 3.9Å; F27-W78 HydrophobicContact CD1-CZ3 4.15Å; F27-W78 HydrophobicContact CG-CH2 4.2Å; F27-W78 WeakPolarHBondContact O-CH2 3.34Å; E28-W78 PolarHBondContact OE1-NE1 3.09Å; R31-W78 HydrophobicContact CB-CH2 3.68Å; R31-W78 HydrophobicContact CB-CZ2 3.97Å; R31-W78 HydrophobicContact CB-CZ3 4.39Å; R31-W78 HydrophobicContact CG-CH2 4.37Å; V42-W78 HydrophobicContact CG1-CE3 4.09Å; V42-W78 HydrophobicContact CG1-CH2 4.2Å; V42-W78 HydrophobicContact CG1-CZ3 3.48Å; V42-W78 VanDerWaalsContact CG1-CZ3 3.48Å; G45-W78 PolarHBondContact N-O 2.57Å; S76-W78 VanDerWaalsContact C-N 3.33Å; S76-W78 PolarHBondContact OG-N 3.42Å; S76-W78 PolarHBondContact OG-NE1 2.87Å
79I98.6Very high96.5Very high1 Ų146.6 Ų46.61%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-94.7123.2175.3-51.9166.3000109.2L24 F27 G45 T73 S76 K118L24-I79 HydrophobicContact CD2-CD1 4.46Å; F27-I79 HydrophobicContact CB-CD1 3.49Å; F27-I79 VanDerWaalsContact CB-CD1 3.49Å; F27-I79 HydrophobicContact CB-CG1 4.09Å; F27-I79 HydrophobicContact CD1-CG1 4.39Å; F27-I79 HydrophobicContact CD2-CD1 4.26Å; F27-I79 HydrophobicContact CD2-CG2 4.38Å; F27-I79 HydrophobicContact CE2-CG2 4.49Å; F27-I79 HydrophobicContact CG-CD1 3.89Å; F27-I79 HydrophobicContact CG-CG1 4.15Å; F27-I79 HydrophobicContact CG-CG2 4.47Å; G45-I79 CarbonylContact O-C 3.59Å; G45-I79 WeakPolarHBondContact O-CA 3.44Å; T73-I79 WeakPolarHBondContact CB-O 3.42Å; T73-I79 HydrophobicContact CG2-CB 4.37Å; T73-I79 HydrophobicContact CG2-CG2 3.67Å; S76-I79 WeakPolarHBondContact OG-CB 3.48Å; S76-I79 VanDerWaalsContact OG-CG1 3.31Å; S76-I79 WeakPolarHBondContact OG-CG1 3.4Å; S76-I79 PolarHBondContact OG-N 2.87Å; S76-I79 VanDerWaalsContact OG-N 3.07Å; I79-K118 WeakPolarHBondContact O-CD 3.3Å; I79-K118 WeakPolarHBondContact O-CE 3.39Å; I79-K118 PolarHBondContact O-NZ 2.86Å
80G97.9Very high96.3Very high4 Ų449.4 Ų49.44%0.04129%0.289CS..EExtended strand (participates in β ladder)trans-119.9-168.4174.300000112.5G45 L47G45-G80 PolarHBondContact O-N 3.31Å; L47-G80 PolarHBondContact N-O 2.97Å
81I97.2Very high96.1Very high26 Ų2650.1 Ų50.113%0.13329%0.29CS..EExtended strand (participates in β ladder)trans-122.6152.2173.169.5147.4000110L47 I66 A69 K70 T73L47-I81 HydrophobicContact CB-CG2 4.26Å; L47-I81 CarbonylContact O-C 3.52Å; L47-I81 WeakPolarHBondContact O-CA 3.3Å; I66-I81 HydrophobicContact CG2-CD1 3.73Å; A69-I81 HydrophobicContact CB-CG2 3.71Å; K70-I81 HydrophobicContact CD-CD1 4.22Å; K70-I81 HydrophobicContact CG-CD1 3.39Å; K70-I81 HydrophobicContact CG-CG1 3.82Å; T73-I81 HydrophobicContact CG2-CG2 4.29Å
82D96.1Very high95.9Very high10 Ų1048.5 Ų48.55%0.05328%0.282CS..  trans-127.2120.4165.1178.216.9000109.4V46 L47 P49 W84 H100V46-D82 HydrophobicContact CG1-CB 3.48Å; V46-D82 VanDerWaalsContact CG1-CB 3.48Å; L47-D82 PolarHBondContact O-N 3.33Å; P49-D82 WeakPolarHBondContact CD-O 3.39Å; D82-W84 VanDerWaalsContact C-N 3.33Å; D82-W84 VanDerWaalsContact OD1-CB 3.3Å; D82-W84 WeakPolarHBondContact OD1-CB 3.35Å; D82-W84 PolarHBondContact OD1-N 3.36Å; D82-H100 IonicContact OD1-NE2 3.4Å; D82-H100 IonicContact OD2-CD2 2.69Å; D82-H100 PolarHBondContact OD2-CD2 3.13Å; D82-H100 IonicContact OD2-NE2 3.54Å; D82-H100 PolarHBondContact OD2-NE2 2.94Å
83K94.7Very high95.7Very high125 Ų12552.7 Ų52.754%0.54330%0.297SS..  trans-89.83.9-17865.4178.4-179.1177.40113I66 E85 C86 A87I66-K83 HydrophobicContact CD1-CB 3.88Å; I66-K83 HydrophobicContact CG1-CB 4.22Å; K83-E85 VanDerWaalsContact C-N 3.33Å; K83-E85 PolarHBondContact O-N 3.24Å; K83-C86 WeakPolarHBondContact O-CB 3.26Å; K83-C86 PolarHBondContact O-N 3.41Å; K83-C86 VanDerWaalsContact O-N 3.08Å; K83-A87 PolarHBondContact O-N 2.98Å
84W95.2Very high95.7Very high34 Ų3453.5 Ų53.513%0.12930%0.302CS..THydrogen-bonded Turntrans-52-46.5-174.7177.783.1000113.3D82 C86 A87 Q88 Q96 V97 H100D82-W84 VanDerWaalsContact C-N 3.33Å; D82-W84 VanDerWaalsContact OD1-CB 3.3Å; D82-W84 WeakPolarHBondContact OD1-CB 3.35Å; D82-W84 PolarHBondContact OD1-N 3.36Å; W84-C86 VanDerWaalsContact C-N 3.33Å; W84-C86 PolarHBondContact O-N 2.99Å; W84-A87 PolarHBondContact O-N 2.87Å; W84-Q88 HydrophobicContact CD2-CG 4.46Å; W84-Q88 VanDerWaalsContact CE2-NE2 3.32Å; W84-Q88 HydrophobicContact CE3-CG 4.48Å; W84-Q88 HydrophobicContact CH2-CG 4.23Å; W84-Q88 HydrophobicContact CZ2-CG 4.22Å; W84-Q88 HydrophobicContact CZ3-CG 4.37Å; W84-Q88 WeakPolarHBondContact O-CG 3.45Å; W84-Q88 PolarHBondContact O-N 2.94Å; W84-Q88 PolarHBondContact O-NE2 2.84Å; W84-Q96 HydrophobicContact CH2-CB 4.12Å; W84-Q96 HydrophobicContact CZ3-CB 4.42Å; W84-V97 HydrophobicContact CE3-CG2 4.37Å; W84-V97 HydrophobicContact CZ3-CB 4.45Å; W84-V97 HydrophobicContact CZ3-CG2 4.01Å; W84-H100 WeakPolarHBondContact CB-NE2 3.32Å; W84-H100 AromaticContact CD1-CD2 3.92Å; W84-H100 AromaticContact CD1-CE1 3.33Å; W84-H100 AromaticContact CD1-CG 3.9Å; W84-H100 AromaticContact CD1-ND1 3.54Å; W84-H100 AromaticContact CD1-NE2 3.57Å; W84-H100 HydrophobicContact CD2-CB 3.95Å; W84-H100 AromaticContact CD2-CD2 3.72Å; W84-H100 AromaticContact CD2-CG 3.59Å; W84-H100 AromaticContact CD2-ND1 3.98Å; W84-H100 AromaticContact CE2-CG 3.84Å; W84-H100 AromaticContact CE2-ND1 3.88Å; W84-H100 HydrophobicContact CE3-CB 4Å; W84-H100 AromaticContact CG-CD2 3.43Å; W84-H100 VanDerWaalsContact CG-CD2 3.43Å; W84-H100 AromaticContact CG-CE1 3.64Å; W84-H100 AromaticContact CG-CG 3.67Å; W84-H100 AromaticContact CG-ND1 3.8Å; W84-H100 AromaticContact CG-NE2 3.41Å; W84-H100 HydrophobicContact CH2-CB 4.38Å; W84-H100 HydrophobicContact CZ2-CB 4.31Å; W84-H100 HydrophobicContact CZ3-CB 4.22Å; W84-H100 AromaticContact NE1-CE1 3.83Å; W84-H100 AromaticContact NE1-CG 3.98Å; W84-H100 AromaticContact NE1-ND1 3.58Å
85E95.4Very high95.6Very high3 Ų350 Ų501%0.01428%0.277CS..G310 helixtrans-60.8-41.9179.5-172-175.4151.100111.9V50 H51 K83 A87 Q88 V97V50-E85 VanDerWaalsContact CA-CD 3.43Å; V50-E85 WeakPolarHBondContact CA-OE1 3.45Å; V50-E85 WeakPolarHBondContact CB-OE1 3.36Å; H51-E85 HydrophobicContact CB-CG 4.36Å; H51-E85 PolarHBondContact N-OE1 2.78Å; K83-E85 VanDerWaalsContact C-N 3.33Å; K83-E85 PolarHBondContact O-N 3.24Å; E85-A87 PolarHBondContact O-N 2.88Å; E85-Q88 WeakPolarHBondContact O-CB 3.43Å; E85-Q88 PolarHBondContact O-N 2.97Å; E85-Q88 VanDerWaalsContact O-N 3.16Å; E85-V97 HydrophobicContact CB-CG2 4.33Å; E85-V97 HydrophobicContact CG-CG2 4.43Å
86C94.9Very high95.6Very high14 Ų1448.2 Ų48.210%0.09526%0.257CS..G310 helixtrans-65.2-23.4177-72.10000113.4P49 V50 S62 I66 K83 W84P49-C86 PolarHBondContact O-SG 2.73Å; V50-C86 PolarHBondContact O-SG 3.27Å; V50-C86 VanDerWaalsContact O-SG 3.36Å; S62-C86 VanDerWaalsContact CB-SG 3.59Å; I66-C86 HydrophobicContact CD1-CB 3.85Å; K83-C86 WeakPolarHBondContact O-CB 3.26Å; K83-C86 PolarHBondContact O-N 3.41Å; K83-C86 VanDerWaalsContact O-N 3.08Å; W84-C86 VanDerWaalsContact C-N 3.33Å; W84-C86 PolarHBondContact O-N 2.99Å
87A92.8Very high95.5Very high77 Ų7747.5 Ų47.564%0.63625%0.252SS*.G310 helixtrans-86.2-6177.700000113.4K83 W84 E85K83-A87 PolarHBondContact O-N 2.98Å; W84-A87 PolarHBondContact O-N 2.87Å; E85-A87 PolarHBondContact O-N 2.88Å
88Q93.3Very high95.5Very high59 Ų5940.7 Ų40.728%0.27622%0.216SC..SBendtrans-73.9160.5177-56.6-46.5-68.500111H51 W84 E85 S90 S92H51-Q88 PolarHBondContact CD2-O 3.13Å; H51-Q88 PolarHBondContact NE2-O 2.91Å; W84-Q88 HydrophobicContact CD2-CG 4.46Å; W84-Q88 VanDerWaalsContact CE2-NE2 3.32Å; W84-Q88 HydrophobicContact CE3-CG 4.48Å; W84-Q88 HydrophobicContact CH2-CG 4.23Å; W84-Q88 HydrophobicContact CZ2-CG 4.22Å; W84-Q88 HydrophobicContact CZ3-CG 4.37Å; W84-Q88 WeakPolarHBondContact O-CG 3.45Å; W84-Q88 PolarHBondContact O-N 2.94Å; W84-Q88 PolarHBondContact O-NE2 2.84Å; E85-Q88 WeakPolarHBondContact O-CB 3.43Å; E85-Q88 PolarHBondContact O-N 2.97Å; E85-Q88 VanDerWaalsContact O-N 3.16Å; Q88-S90 WeakPolarHBondContact CB-O 3.44Å; Q88-S90 PolarHBondContact O-N 3Å; Q88-S92 WeakPolarHBondContact CG-OG 3.38Å
89S92.5Very high95.3Very high122 Ų12244.5 Ų44.585%0.85323%0.23SC*.SBendtrans-65.5-22.2176.652.30000113.8
90S93.8Very high95.1Very high59 Ų5944.6 Ų44.641%0.41323%0.231SC..SBendtrans-155.9170.9-178.764.80000110.3Q88 S92Q88-S90 WeakPolarHBondContact CB-O 3.44Å; Q88-S90 PolarHBondContact O-N 3Å; S90-S92 PolarHBondContact O-N 3.44Å
91W92.9Very high94.9Very high109 Ų10944.4 Ų44.441%0.41323%0.229SC..  trans-46.8138.3167.6172.970000112.1H51 S53 Y54 R93H51-W91 HydrophobicContact CB-CB 4.42Å; H51-W91 PolarHBondContact ND1-N 3.37Å; S53-W91 PolarHBondContact OG-N 3.07Å; Y54-W91 AromaticContact CD2-CD1 3.45Å; Y54-W91 VanDerWaalsContact CD2-CD1 3.45Å; Y54-W91 HydrophobicContact CD2-CG 4.09Å; Y54-W91 AromaticContact CD2-NE1 3.45Å; Y54-W91 AromaticContact CE2-NE1 3.82Å; W91-R93 HydrophobicContact CH2-CG 3.79Å; W91-R93 HydrophobicContact CZ3-CG 3.99Å
92S94.7Very high94.8Very high7 Ų743.5 Ų43.55%0.04923%0.225CC..  trans-114.7145.6-178.9-600000110.3Q88 S90Q88-S92 WeakPolarHBondContact CG-OG 3.38Å; S90-S92 PolarHBondContact O-N 3.44Å
93R95.8Very high94.5Very high90 Ų9047.1 Ų47.134%0.3424%0.238SC..  trans-69145.4175.8-63.4-178.6-65.7148.1-0.2109.4W91 V95 Q96 D163W91-R93 HydrophobicContact CH2-CG 3.79Å; W91-R93 HydrophobicContact CZ3-CG 3.99Å; R93-V95 HydrophobicContact CB-CG1 4.37Å; R93-V95 PolarHBondContact O-N 3.1Å; R93-V95 VanDerWaalsContact O-N 3.09Å; R93-Q96 HydrophobicContact CB-CG 4.44Å; R93-Q96 VanDerWaalsContact N-OE1 3.16Å; R93-Q96 VanDerWaalsContact O-CB 3.32Å; R93-Q96 WeakPolarHBondContact O-CB 3.26Å; R93-Q96 PolarHBondContact O-N 2.99Å; R93-D163 WeakPolarHBondContact CD-OD2 3.18Å; R93-D163 IonicContact CZ-OD1 3.93Å; R93-D163 IonicContact CZ-OD2 2.93Å; R93-D163 IonicContact NE-OD2 3.29Å; R93-D163 IonicContact NH1-OD1 2.82Å; R93-D163 PolarHBondContact NH1-OD1 3.05Å; R93-D163 IonicContact NH1-OD2 2.75Å; R93-D163 PolarHBondContact NH1-OD2 2.99Å; R93-D163 IonicContact NH2-OD1 3.08Å
94T97Very high94.4Very high23 Ų2341.2 Ų41.214%0.14121%0.212CC..Hα-helixtrans-52.1-38.1-178.3-56.70000113.1Q96 V97 L98 L143T94-Q96 PolarHBondContact O-N 2.64Å; T94-V97 WeakPolarHBondContact O-CB 3.12Å; T94-V97 PolarHBondContact O-N 3.36Å; T94-V97 VanDerWaalsContact O-N 3.13Å; T94-L98 HydrophobicContact CG2-CD1 4.27Å; T94-L98 PolarHBondContact O-N 3.46Å; T94-L143 HydrophobicContact CG2-CD1 3.93Å; T94-L143 HydrophobicContact CG2-CD2 3.94Å
95V96.6Very high94.4Very high1 Ų139.6 Ų39.61%0.00621%0.206CC..Hα-helixtrans-60.3-31.7176.9780000113R93 L98 R99 D163 E166 I167 F171R93-V95 HydrophobicContact CB-CG1 4.37Å; R93-V95 PolarHBondContact O-N 3.1Å; R93-V95 VanDerWaalsContact O-N 3.09Å; V95-L98 PolarHBondContact O-N 3.31Å; V95-R99 WeakPolarHBondContact O-CB 3.22Å; V95-R99 VanDerWaalsContact O-CG 3.27Å; V95-R99 WeakPolarHBondContact O-CG 3.38Å; V95-R99 PolarHBondContact O-N 3.41Å; V95-D163 HydrophobicContact CB-CB 4.26Å; V95-D163 HydrophobicContact CG1-CB 4.21Å; V95-D163 VanDerWaalsContact CG1-OD1 3.25Å; V95-D163 WeakPolarHBondContact CG1-OD1 3.44Å; V95-E166 HydrophobicContact CG2-CB 4.1Å; V95-E166 VanDerWaalsContact CG2-CD 3.47Å; V95-E166 HydrophobicContact CG2-CG 4.02Å; V95-E166 VanDerWaalsContact CG2-OE2 3.29Å; V95-E166 WeakPolarHBondContact CG2-OE2 3.4Å; V95-I167 HydrophobicContact CB-CG1 4.37Å; V95-I167 HydrophobicContact CG2-CG1 4.36Å; V95-F171 HydrophobicContact CG2-CE2 3.98Å
96Q95.3Very high94.2Very high65 Ų6540.9 Ų40.930%0.30421%0.212SC..Hα-helixtrans-71.3-36.7178.6-63.6174-3000111W84 R93 T94 H100W84-Q96 HydrophobicContact CH2-CB 4.12Å; W84-Q96 HydrophobicContact CZ3-CB 4.42Å; R93-Q96 HydrophobicContact CB-CG 4.44Å; R93-Q96 VanDerWaalsContact N-OE1 3.16Å; R93-Q96 VanDerWaalsContact O-CB 3.32Å; R93-Q96 WeakPolarHBondContact O-CB 3.26Å; R93-Q96 PolarHBondContact O-N 2.99Å; T94-Q96 PolarHBondContact O-N 2.64Å; Q96-H100 WeakPolarHBondContact O-CB 3.47Å; Q96-H100 PolarHBondContact O-N 3.29Å
97V96Very high94Very high0 Ų041.4 Ų41.40%022%0.215CC..Hα-helixtrans-66.7-42.4174-170.40000110.4L11 S48 W84 E85 T94 H100 L101L11-V97 HydrophobicContact CD1-CG1 4.04Å; L11-V97 HydrophobicContact CD2-CB 4.15Å; L11-V97 HydrophobicContact CD2-CG1 3.75Å; S48-V97 WeakPolarHBondContact OG-CG1 3.46Å; W84-V97 HydrophobicContact CE3-CG2 4.37Å; W84-V97 HydrophobicContact CZ3-CB 4.45Å; W84-V97 HydrophobicContact CZ3-CG2 4.01Å; E85-V97 HydrophobicContact CB-CG2 4.33Å; E85-V97 HydrophobicContact CG-CG2 4.43Å; T94-V97 WeakPolarHBondContact O-CB 3.12Å; T94-V97 PolarHBondContact O-N 3.36Å; T94-V97 VanDerWaalsContact O-N 3.13Å; V97-H100 WeakPolarHBondContact O-CB 3.5Å; V97-H100 PolarHBondContact O-N 3.46Å; V97-L101 PolarHBondContact O-N 3.49Å
98L96.4Very high94Very high0 Ų038.2 Ų38.20%019%0.186CC..Hα-helixtrans-60.4-47.3174.6-74.6164.8000112.3L11 T94 V95 H100 L101 S102 V141 L143 I167 F171L11-L98 HydrophobicContact CB-CD2 4.22Å; L11-L98 HydrophobicContact CD2-CD2 3.54Å; L11-L98 HydrophobicContact CD2-CG 3.76Å; L11-L98 HydrophobicContact CG-CD2 4.48Å; T94-L98 HydrophobicContact CG2-CD1 4.27Å; T94-L98 PolarHBondContact O-N 3.46Å; V95-L98 PolarHBondContact O-N 3.31Å; L98-H100 VanDerWaalsContact C-N 3.32Å; L98-H100 PolarHBondContact O-N 3.44Å; L98-L101 PolarHBondContact O-N 3.44Å; L98-S102 VanDerWaalsContact O-CB 3.28Å; L98-S102 WeakPolarHBondContact O-CB 3.42Å; L98-S102 PolarHBondContact O-N 3.42Å; L98-V141 HydrophobicContact CD2-CG1 3.72Å; L98-L143 HydrophobicContact CD1-CB 4.42Å; L98-L143 HydrophobicContact CD2-CB 4.32Å; L98-I167 HydrophobicContact CD1-CD1 4.46Å; L98-I167 HydrophobicContact CD1-CG1 3.71Å; L98-I167 HydrophobicContact CD1-CG2 4.44Å; L98-F171 HydrophobicContact CB-CD1 3.93Å; L98-F171 HydrophobicContact CB-CD2 3.85Å; L98-F171 HydrophobicContact CB-CE1 3.89Å; L98-F171 HydrophobicContact CB-CE2 3.77Å; L98-F171 HydrophobicContact CB-CG 3.92Å; L98-F171 HydrophobicContact CB-CZ 3.81Å; L98-F171 HydrophobicContact CD1-CB 4.21Å; L98-F171 HydrophobicContact CD1-CD2 3.83Å; L98-F171 HydrophobicContact CD1-CE2 4.43Å; L98-F171 HydrophobicContact CD1-CG 4.03Å; L98-F171 HydrophobicContact CD2-CB 4.28Å; L98-F171 HydrophobicContact CD2-CD1 4.39Å; L98-F171 HydrophobicContact CD2-CG 4.23Å; L98-F171 HydrophobicContact CG-CD2 4.36Å; L98-F171 HydrophobicContact CG-CG 4.29Å
99R94.3Very high94Very high105 Ų10537 Ų3740%0.39618%0.182SC..Hα-helixtrans-61.2-39.5174.9-72.4170.4-179.6174.7-2112.4V95 R103 E166 F171V95-R99 WeakPolarHBondContact O-CB 3.22Å; V95-R99 VanDerWaalsContact O-CG 3.27Å; V95-R99 WeakPolarHBondContact O-CG 3.38Å; V95-R99 PolarHBondContact O-N 3.41Å; R99-R103 WeakPolarHBondContact O-CG 3.45Å; R99-R103 PolarHBondContact O-N 2.9Å; R99-R103 PolarHBondContact O-NE 2.94Å; R99-E166 IonicContact CZ-OE1 3.29Å; R99-E166 IonicContact CZ-OE2 3.47Å; R99-E166 VanDerWaalsContact CZ-OE2 3.27Å; R99-E166 IonicContact NE-OE1 4Å; R99-E166 PolarHBondContact NE-OE1 3.06Å; R99-E166 IonicContact NE-OE2 3.43Å; R99-E166 PolarHBondContact NE-OE2 3.31Å; R99-E166 IonicContact NH2-OE1 3.11Å; R99-E166 PolarHBondContact NH2-OE1 3.38Å; R99-E166 IonicContact NH2-OE2 3.24Å; R99-E166 PolarHBondContact NH2-OE2 2.67Å; R99-F171 HydrophobicContact CB-CZ 4.41Å; R99-F171 HydrophobicContact CG-CE2 4.25Å; R99-F171 HydrophobicContact CG-CZ 3.71Å
100H93.5Very high93.9Very high4 Ų438.9 Ų38.92%0.01918%0.177CC..Hα-helixtrans-60.8-55.4174.6173.567.4000110.4D82 W84 Q96 V97 L98 S102 R103 L104D82-H100 IonicContact OD1-NE2 3.4Å; D82-H100 IonicContact OD2-CD2 2.69Å; D82-H100 PolarHBondContact OD2-CD2 3.13Å; D82-H100 IonicContact OD2-NE2 3.54Å; D82-H100 PolarHBondContact OD2-NE2 2.94Å; W84-H100 WeakPolarHBondContact CB-NE2 3.32Å; W84-H100 AromaticContact CD1-CD2 3.92Å; W84-H100 AromaticContact CD1-CE1 3.33Å; W84-H100 AromaticContact CD1-CG 3.9Å; W84-H100 AromaticContact CD1-ND1 3.54Å; W84-H100 AromaticContact CD1-NE2 3.57Å; W84-H100 HydrophobicContact CD2-CB 3.95Å; W84-H100 AromaticContact CD2-CD2 3.72Å; W84-H100 AromaticContact CD2-CG 3.59Å; W84-H100 AromaticContact CD2-ND1 3.98Å; W84-H100 AromaticContact CE2-CG 3.84Å; W84-H100 AromaticContact CE2-ND1 3.88Å; W84-H100 HydrophobicContact CE3-CB 4Å; W84-H100 AromaticContact CG-CD2 3.43Å; W84-H100 VanDerWaalsContact CG-CD2 3.43Å; W84-H100 AromaticContact CG-CE1 3.64Å; W84-H100 AromaticContact CG-CG 3.67Å; W84-H100 AromaticContact CG-ND1 3.8Å; W84-H100 AromaticContact CG-NE2 3.41Å; W84-H100 HydrophobicContact CH2-CB 4.38Å; W84-H100 HydrophobicContact CZ2-CB 4.31Å; W84-H100 HydrophobicContact CZ3-CB 4.22Å; W84-H100 AromaticContact NE1-CE1 3.83Å; W84-H100 AromaticContact NE1-CG 3.98Å; W84-H100 AromaticContact NE1-ND1 3.58Å; Q96-H100 WeakPolarHBondContact O-CB 3.47Å; Q96-H100 PolarHBondContact O-N 3.29Å; V97-H100 WeakPolarHBondContact O-CB 3.5Å; V97-H100 PolarHBondContact O-N 3.46Å; L98-H100 VanDerWaalsContact C-N 3.32Å; L98-H100 PolarHBondContact O-N 3.44Å; H100-S102 VanDerWaalsContact C-N 3.29Å; H100-S102 PolarHBondContact O-N 3.25Å; H100-R103 WeakPolarHBondContact O-CB 3.47Å; H100-R103 PolarHBondContact O-N 2.84Å; H100-R103 VanDerWaalsContact O-N 3.13Å; H100-L104 WeakPolarHBondContact NE2-CD1 3.45Å; H100-L104 WeakPolarHBondContact O-CG 3.41Å; H100-L104 PolarHBondContact O-N 3.44Å; H100-L104 VanDerWaalsContact O-N 3.14Å
101L94.5Very high93.7Very high0 Ų041 Ų410%018%0.176CC..Hα-helixtrans-63.6-34.9-177.3-172.859.9000113V9 L11 V46 V97 L98 L104 L105 F117 V141V9-L101 HydrophobicContact CG1-CD1 4.47Å; V9-L101 HydrophobicContact CG1-CD2 3.76Å; V9-L101 HydrophobicContact CG1-CG 4.23Å; L11-L101 HydrophobicContact CB-CD2 3.85Å; L11-L101 HydrophobicContact CD1-CD2 4.03Å; L11-L101 HydrophobicContact CG-CD2 4.35Å; V46-L101 HydrophobicContact CB-CD2 4Å; V46-L101 HydrophobicContact CG1-CD2 4.43Å; V46-L101 HydrophobicContact CG2-CD1 3.95Å; V46-L101 HydrophobicContact CG2-CD2 3.88Å; V97-L101 PolarHBondContact O-N 3.49Å; L98-L101 PolarHBondContact O-N 3.44Å; L101-L104 HydrophobicContact CD1-CB 4.45Å; L101-L104 HydrophobicContact CD1-CD1 4.11Å; L101-L104 WeakPolarHBondContact O-CB 3.48Å; L101-L104 PolarHBondContact O-N 3.26Å; L101-L105 PolarHBondContact O-N 3.31Å; L101-F117 HydrophobicContact CD1-CE1 3.93Å; L101-F117 HydrophobicContact CD1-CZ 3.76Å; L101-V141 HydrophobicContact CB-CG1 4.32Å; L101-V141 HydrophobicContact CD2-CG1 3.84Å; L101-V141 HydrophobicContact CG-CG1 4.18Å; L101-V141 HydrophobicContact CG-CG2 4.27Å
102S94.2Very high93.3Very high6 Ų643.7 Ų43.74%0.04219%0.19CC..Hα-helixtrans-61.1-44174.51730000111.8L98 H100 L104 L105 E106L98-S102 VanDerWaalsContact O-CB 3.28Å; L98-S102 WeakPolarHBondContact O-CB 3.42Å; L98-S102 PolarHBondContact O-N 3.42Å; H100-S102 VanDerWaalsContact C-N 3.29Å; H100-S102 PolarHBondContact O-N 3.25Å; S102-L104 VanDerWaalsContact C-N 3.3Å; S102-L104 PolarHBondContact O-N 3.23Å; S102-L105 PolarHBondContact O-N 3.17Å; S102-E106 WeakPolarHBondContact O-CG 3.49Å; S102-E106 PolarHBondContact O-N 3.13Å
103R91.6Very high93Very high87 Ų8745.7 Ų45.733%0.32820%0.199SC..Hα-helixtrans-62.2-37.2173.5-71.4178.4-68.5-175.22.5112.5R99 H100 V107R99-R103 WeakPolarHBondContact O-CG 3.45Å; R99-R103 PolarHBondContact O-N 2.9Å; R99-R103 PolarHBondContact O-NE 2.94Å; H100-R103 WeakPolarHBondContact O-CB 3.47Å; H100-R103 PolarHBondContact O-N 2.84Å; H100-R103 VanDerWaalsContact O-N 3.13Å; R103-V107 WeakPolarHBondContact O-CG2 3.09Å; R103-V107 PolarHBondContact O-N 2.91Å; R103-V107 VanDerWaalsContact O-N 3.13Å
104L92.6Very high92.8Very high0 Ų051.4 Ų51.40%023%0.226CC..Hα-helixtrans-64.9-42.3176.1-60.5-178.2000112.1H100 L101 S102 V107 Y108 L121 L126 V129H100-L104 WeakPolarHBondContact NE2-CD1 3.45Å; H100-L104 WeakPolarHBondContact O-CG 3.41Å; H100-L104 PolarHBondContact O-N 3.44Å; H100-L104 VanDerWaalsContact O-N 3.14Å; L101-L104 HydrophobicContact CD1-CB 4.45Å; L101-L104 HydrophobicContact CD1-CD1 4.11Å; L101-L104 WeakPolarHBondContact O-CB 3.48Å; L101-L104 PolarHBondContact O-N 3.26Å; S102-L104 VanDerWaalsContact C-N 3.3Å; S102-L104 PolarHBondContact O-N 3.23Å; L104-V107 PolarHBondContact O-N 3.33Å; L104-Y108 VanDerWaalsContact O-CB 3.3Å; L104-Y108 WeakPolarHBondContact O-CB 3.42Å; L104-Y108 PolarHBondContact O-N 3.04Å; L104-L121 HydrophobicContact CD1-CD2 4.15Å; L104-L126 HydrophobicContact CD1-CB 4.14Å; L104-L126 HydrophobicContact CD1-CD1 3.4Å; L104-L126 VanDerWaalsContact CD1-CD1 3.4Å; L104-L126 HydrophobicContact CD1-CG 4.31Å; L104-L126 HydrophobicContact CD2-CB 3.74Å; L104-L126 HydrophobicContact CD2-CD1 4.01Å; L104-L126 HydrophobicContact CD2-CD2 4.02Å; L104-L126 HydrophobicContact CD2-CG 4.11Å; L104-L126 HydrophobicContact CG-CD1 4.23Å; L104-V129 HydrophobicContact CD2-CB 3.83Å; L104-V129 HydrophobicContact CD2-CG1 4.22Å; L104-V129 HydrophobicContact CD2-CG2 3.55Å
105L93.5Very high92.6Very high0 Ų051.9 Ų51.90%023%0.228CC..Hα-helixtrans-60.8-47.6176.817655.7000111.3V9 I43 L101 S102 V107 Y108 L109 F117 S139 R140 V141V9-L105 HydrophobicContact CB-CD2 4.27Å; V9-L105 HydrophobicContact CG2-CD1 3.79Å; V9-L105 HydrophobicContact CG2-CD2 4Å; V9-L105 HydrophobicContact CG2-CG 4.38Å; I43-L105 HydrophobicContact CD1-CD1 3.8Å; L101-L105 PolarHBondContact O-N 3.31Å; S102-L105 PolarHBondContact O-N 3.17Å; L105-V107 PolarHBondContact O-N 2.92Å; L105-Y108 HydrophobicContact CD1-CD1 4.34Å; L105-Y108 WeakPolarHBondContact O-CB 3.33Å; L105-Y108 PolarHBondContact O-N 3.14Å; L105-L109 HydrophobicContact CD1-CD1 3.86Å; L105-L109 HydrophobicContact CD1-CD2 4.39Å; L105-L109 HydrophobicContact CD1-CG 3.89Å; L105-L109 HydrophobicContact CG-CD1 4.03Å; L105-L109 HydrophobicContact CG-CG 4.46Å; L105-L109 WeakPolarHBondContact O-CG 3.33Å; L105-L109 PolarHBondContact O-N 3.38Å; L105-F117 HydrophobicContact CB-CE2 4.45Å; L105-F117 HydrophobicContact CD1-CE2 4.36Å; L105-S139 WeakPolarHBondContact CD2-OG 3.23Å; L105-R140 WeakPolarHBondContact CD2-O 3.3Å; L105-V141 HydrophobicContact CB-CG2 4.34Å; L105-V141 HydrophobicContact CD2-CG2 3.81Å
106E92.3Very high92.6Very high30 Ų3053.7 Ų53.714%0.1424%0.24CC..Hα-helixtrans-58.7-47.5177.7-68.5-53.3139.200112.2S102 Y108 L109 H110 S139S102-E106 WeakPolarHBondContact O-CG 3.49Å; S102-E106 PolarHBondContact O-N 3.13Å; E106-Y108 VanDerWaalsContact C-N 3.32Å; E106-Y108 PolarHBondContact O-N 3.32Å; E106-L109 PolarHBondContact O-N 2.86Å; E106-H110 WeakPolarHBondContact O-CB 3.35Å; E106-H110 PolarHBondContact O-N 3.41Å; E106-S139 PolarHBondContact OE1-OG 3Å
107V90.9Very high92.6Very high26 Ų2650.6 Ų50.616%0.15823%0.226CC..Hα-helixtrans-63.9-39.4178.1173.80000111.5R103 L104 L105 H110 R111 Y120 V129 C131R103-V107 WeakPolarHBondContact O-CG2 3.09Å; R103-V107 PolarHBondContact O-N 2.91Å; R103-V107 VanDerWaalsContact O-N 3.13Å; L104-V107 PolarHBondContact O-N 3.33Å; L105-V107 PolarHBondContact O-N 2.92Å; V107-H110 PolarHBondContact O-N 3.13Å; V107-R111 HydrophobicContact CG1-CG 4.45Å; V107-R111 VanDerWaalsContact O-CG 3.24Å; V107-R111 WeakPolarHBondContact O-CG 3.42Å; V107-R111 PolarHBondContact O-N 3.07Å; V107-R111 VanDerWaalsContact O-N 3.09Å; V107-Y120 WeakPolarHBondContact CG1-OH 3.4Å; V107-V129 HydrophobicContact CB-CG1 4.35Å; V107-V129 HydrophobicContact CG2-CG1 3.66Å; V107-C131 HydrophobicContact CG2-CB 4.14Å
108Y92.4Very high92.7Very high9 Ų952.7 Ų52.74%0.03524%0.235CC..Hα-helixtrans-60.2-49.7175167.6-101.7000111.9M1 I43 L104 L105 E106 H110 R111 K112 I115 F117 Y120M1-Y108 WeakPolarHBondContact CE-OH 3.49Å; I43-Y108 HydrophobicContact CD1-CD1 4.32Å; I43-Y108 HydrophobicContact CD1-CE1 3.85Å; L104-Y108 VanDerWaalsContact O-CB 3.3Å; L104-Y108 WeakPolarHBondContact O-CB 3.42Å; L104-Y108 PolarHBondContact O-N 3.04Å; L105-Y108 HydrophobicContact CD1-CD1 4.34Å; L105-Y108 WeakPolarHBondContact O-CB 3.33Å; L105-Y108 PolarHBondContact O-N 3.14Å; E106-Y108 VanDerWaalsContact C-N 3.32Å; E106-Y108 PolarHBondContact O-N 3.32Å; Y108-H110 VanDerWaalsContact C-N 3.33Å; Y108-H110 PolarHBondContact O-N 3.01Å; Y108-R111 PolarHBondContact O-N 2.87Å; Y108-K112 PolarHBondContact O-N 3.22Å; Y108-I115 HydrophobicContact CE2-CG1 4.42Å; Y108-I115 WeakPolarHBondContact CE2-O 3.05Å; Y108-I115 PolarHBondContact OH-O 2.91Å; Y108-F117 AromaticContact CD1-CD2 3.63Å; Y108-F117 HydrophobicContact CD1-CD2 3.63Å; Y108-F117 HydrophobicContact CD1-CE2 4.31Å; Y108-F117 HydrophobicContact CD2-CD2 4.08Å; Y108-F117 HydrophobicContact CE1-CB 4.25Å; Y108-F117 HydrophobicContact CE1-CD2 4.06Å; Y108-F117 HydrophobicContact CE2-CD2 4.46Å; Y108-F117 AromaticContact CG-CD2 3.63Å; Y108-F117 HydrophobicContact CG-CD2 3.63Å; Y108-F117 HydrophobicContact CG-CE2 4.13Å; Y108-F117 PolarHBondContact OH-N 3.28Å; Y108-Y120 HydrophobicContact CD2-CD1 4.16Å; Y108-Y120 AromaticContact CD2-CD2 3.67Å; Y108-Y120 HydrophobicContact CD2-CD2 3.67Å; Y108-Y120 HydrophobicContact CD2-CE2 4.37Å; Y108-Y120 AromaticContact CD2-CG 3.55Å; Y108-Y120 HydrophobicContact CD2-CG 3.55Å; Y108-Y120 HydrophobicContact CE2-CG 4.32Å; Y108-Y120 HydrophobicContact CG-CG 4.35Å
109L92.4Very high92.6Very high35 Ų3557.2 Ų57.218%0.18326%0.256CS..Hα-helixtrans-63.3-39.6-179.9-68.4174.3000111.7P7 I43 L105 E106 K112 S139P7-L109 HydrophobicContact CB-CD1 4.14Å; P7-L109 HydrophobicContact CB-CD2 4.02Å; P7-L109 HydrophobicContact CG-CD1 4.37Å; P7-L109 HydrophobicContact CG-CD2 4.1Å; I43-L109 HydrophobicContact CD1-CD2 4.19Å; L105-L109 HydrophobicContact CD1-CD1 3.86Å; L105-L109 HydrophobicContact CD1-CD2 4.39Å; L105-L109 HydrophobicContact CD1-CG 3.89Å; L105-L109 HydrophobicContact CG-CD1 4.03Å; L105-L109 HydrophobicContact CG-CG 4.46Å; L105-L109 WeakPolarHBondContact O-CG 3.33Å; L105-L109 PolarHBondContact O-N 3.38Å; E106-L109 PolarHBondContact O-N 2.86Å; L109-K112 WeakPolarHBondContact O-CG 3.43Å; L109-K112 PolarHBondContact O-N 3.23Å; L109-S139 VanDerWaalsContact CD1-CB 3.48Å
110H90.5Very high92.6Very high160 Ų16052.2 Ų52.274%0.74124%0.237SC*.Hα-helixtrans-65.1-39.8178-172.182.9000112.9E106 V107 Y108 K112E106-H110 WeakPolarHBondContact O-CB 3.35Å; E106-H110 PolarHBondContact O-N 3.41Å; V107-H110 PolarHBondContact O-N 3.13Å; Y108-H110 VanDerWaalsContact C-N 3.33Å; Y108-H110 PolarHBondContact O-N 3.01Å; H110-K112 PolarHBondContact O-N 3.32Å
111R89.9Confident92.7Very high104 Ų10453 Ų5339%0.39224%0.241SC..Hα-helixtrans-65.9-25.6-179.3-75.9170.9172.5-144.910113.4V107 Y108 E113V107-R111 HydrophobicContact CG1-CG 4.45Å; V107-R111 VanDerWaalsContact O-CG 3.24Å; V107-R111 WeakPolarHBondContact O-CG 3.42Å; V107-R111 PolarHBondContact O-N 3.07Å; V107-R111 VanDerWaalsContact O-N 3.09Å; Y108-R111 PolarHBondContact O-N 2.87Å; R111-E113 HydrophobicContact CB-CG 4.12Å; R111-E113 WeakPolarHBondContact CD-OE1 3.33Å; R111-E113 IonicContact NH1-OE1 3.92Å; R111-E113 PolarHBondContact NH1-OE1 2.95Å; R111-E113 PolarHBondContact O-N 2.77Å; R111-E113 VanDerWaalsContact O-N 3.08Å
112K85.4Confident92.4Very high166 Ų16657.5 Ų57.572%0.72227%0.272SS*.THydrogen-bonded Turntrans5329.8178.5-62.3177.31801770113.6Y108 L109 H110Y108-K112 PolarHBondContact O-N 3.22Å; L109-K112 WeakPolarHBondContact O-CG 3.43Å; L109-K112 PolarHBondContact O-N 3.23Å; H110-K112 PolarHBondContact O-N 3.32Å
113E87.6Confident92.1Very high48 Ų4862.2 Ų62.222%0.22430%0.296CS..  trans-66.6149.8176.5-71.9174.4-143.900111M1 R111 I115 Y124M1-E113 VanDerWaalsContact CE-O 3.23Å; M1-E113 WeakPolarHBondContact CE-O 3.32Å; R111-E113 HydrophobicContact CB-CG 4.12Å; R111-E113 WeakPolarHBondContact CD-OE1 3.33Å; R111-E113 IonicContact NH1-OE1 3.92Å; R111-E113 PolarHBondContact NH1-OE1 2.95Å; R111-E113 PolarHBondContact O-N 2.77Å; R111-E113 VanDerWaalsContact O-N 3.08Å; E113-I115 HydrophobicContact CB-CG1 4.02Å; E113-I115 PolarHBondContact O-N 2.8Å; E113-I115 VanDerWaalsContact O-N 3.15Å; E113-I115 WeakPolarHBondContact OE2-CD1 3.36Å; E113-Y124 PolarHBondContact OE1-OH 2.86Å; E113-Y124 WeakPolarHBondContact OE2-CE2 3.44Å; E113-Y124 PolarHBondContact OE2-OH 3.18Å
114K90.8Very high91.6Very high210 Ų21061.7 Ų61.791%0.91330%0.295SS*.SBendtrans-88.648.9178.4-64.9-175.3179.5-179.20111.9
115I94.3Very high90.9Very high34 Ų3467.8 Ų67.817%0.17433%0.328CS..SBendtrans-127.6151.717663.5174.2000109.4Y108 E113 Q119 Y120 I123 Y124Y108-I115 HydrophobicContact CE2-CG1 4.42Å; Y108-I115 WeakPolarHBondContact CE2-O 3.05Å; Y108-I115 PolarHBondContact OH-O 2.91Å; E113-I115 HydrophobicContact CB-CG1 4.02Å; E113-I115 PolarHBondContact O-N 2.8Å; E113-I115 VanDerWaalsContact O-N 3.15Å; E113-I115 WeakPolarHBondContact OE2-CD1 3.36Å; I115-Q119 HydrophobicContact CB-CB 4.04Å; I115-Y120 HydrophobicContact CD1-CD2 4.26Å; I115-I123 HydrophobicContact CD1-CD1 4.15Å; I115-Y124 HydrophobicContact CD1-CE2 4.04Å
116S95.7Very high89.9Confident38 Ų3868.4 Ų68.427%0.26633%0.331SS..  trans-68.3158.3175.174.50000111.2K118 Q119 Y120S116-K118 PolarHBondContact O-N 2.86Å; S116-Q119 WeakPolarHBondContact O-CB 3.41Å; S116-Q119 PolarHBondContact O-N 3.12Å; S116-Q119 WeakPolarHBondContact OG-CG 3.17Å; S116-Q119 PolarHBondContact OG-N 2.98Å; S116-Y120 PolarHBondContact O-N 3.33Å
117F96.1Very high88.8Confident1 Ų169 Ų690%0.00434%0.344CS..Hα-helixtrans-58.9-38175.3-170.4-108.2000111.6V9 V46 L101 L105 Y108 Q119 Y120 L121V9-F117 HydrophobicContact CB-CE1 4.36Å; V9-F117 HydrophobicContact CG1-CD1 4.13Å; V9-F117 HydrophobicContact CG1-CE1 3.64Å; V9-F117 HydrophobicContact CG1-CZ 4.38Å; V9-F117 HydrophobicContact CG2-CD1 3.81Å; V9-F117 HydrophobicContact CG2-CE1 3.78Å; V9-F117 HydrophobicContact CG2-CG 4.19Å; V9-F117 HydrophobicContact CG2-CZ 4.14Å; V46-F117 HydrophobicContact CG2-CD1 4.47Å; V46-F117 HydrophobicContact CG2-CE1 3.87Å; L101-F117 HydrophobicContact CD1-CE1 3.93Å; L101-F117 HydrophobicContact CD1-CZ 3.76Å; L105-F117 HydrophobicContact CB-CE2 4.45Å; L105-F117 HydrophobicContact CD1-CE2 4.36Å; Y108-F117 AromaticContact CD1-CD2 3.63Å; Y108-F117 HydrophobicContact CD1-CD2 3.63Å; Y108-F117 HydrophobicContact CD1-CE2 4.31Å; Y108-F117 HydrophobicContact CD2-CD2 4.08Å; Y108-F117 HydrophobicContact CE1-CB 4.25Å; Y108-F117 HydrophobicContact CE1-CD2 4.06Å; Y108-F117 HydrophobicContact CE2-CD2 4.46Å; Y108-F117 AromaticContact CG-CD2 3.63Å; Y108-F117 HydrophobicContact CG-CD2 3.63Å; Y108-F117 HydrophobicContact CG-CE2 4.13Å; Y108-F117 PolarHBondContact OH-N 3.28Å; F117-Q119 PolarHBondContact O-N 3.38Å; F117-Y120 HydrophobicContact CE2-CD1 4.38Å; F117-Y120 WeakPolarHBondContact O-CB 3.41Å; F117-Y120 PolarHBondContact O-N 2.89Å; F117-L121 HydrophobicContact CD1-CD1 4.01Å; F117-L121 HydrophobicContact CD1-CG 4.26Å; F117-L121 HydrophobicContact CE1-CD1 3.79Å; F117-L121 HydrophobicContact CE1-CD2 4.04Å; F117-L121 HydrophobicContact CE1-CG 4Å; F117-L121 HydrophobicContact CZ-CD2 4.01Å; F117-L121 HydrophobicContact CZ-CG 4.36Å; F117-L121 WeakPolarHBondContact O-CG 3.24Å; F117-L121 PolarHBondContact O-N 3.2Å
118K96.7Very high87.7Confident43 Ų4375.3 Ų75.319%0.18737%0.372CS..Hα-helixtrans-56.2-47.3171.7179.3-175.1178.61730112.2T73 S76 I79 S116 Y120 L121 S122T73-K118 PolarHBondContact O-NZ 3.42Å; S76-K118 WeakPolarHBondContact O-CD 2.96Å; S76-K118 PolarHBondContact O-NZ 2.94Å; I79-K118 WeakPolarHBondContact O-CD 3.3Å; I79-K118 WeakPolarHBondContact O-CE 3.39Å; I79-K118 PolarHBondContact O-NZ 2.86Å; S116-K118 PolarHBondContact O-N 2.86Å; K118-Y120 VanDerWaalsContact C-N 3.35Å; K118-L121 PolarHBondContact O-N 3.08Å; K118-S122 PolarHBondContact O-N 3.24Å
119Q95.8Very high86.5Confident95 Ų9576.1 Ų76.144%0.44438%0.378SS..Hα-helixtrans-64.1-42.2178-73.8171.9-37.600111.2I115 S116 F117 L121 S122 I123I115-Q119 HydrophobicContact CB-CB 4.04Å; S116-Q119 WeakPolarHBondContact O-CB 3.41Å; S116-Q119 PolarHBondContact O-N 3.12Å; S116-Q119 WeakPolarHBondContact OG-CG 3.17Å; S116-Q119 PolarHBondContact OG-N 2.98Å; F117-Q119 PolarHBondContact O-N 3.38Å; Q119-L121 VanDerWaalsContact C-N 3.32Å; Q119-L121 PolarHBondContact O-N 2.82Å; Q119-S122 PolarHBondContact O-N 3.43Å; Q119-S122 PolarHBondContact O-OG 3.08Å; Q119-I123 HydrophobicContact CB-CD1 4.38Å; Q119-I123 WeakPolarHBondContact O-CG1 3.47Å; Q119-I123 PolarHBondContact O-N 2.85Å
120Y94.3Very high84.8Confident1 Ų182.8 Ų82.80%0.00441%0.408CS..Hα-helixtrans-55.1-47.1175.3179.8-93.2000111.6V107 Y108 I115 S116 F117 K118 S122 I123 Y124 L126V107-Y120 WeakPolarHBondContact CG1-OH 3.4Å; Y108-Y120 HydrophobicContact CD2-CD1 4.16Å; Y108-Y120 AromaticContact CD2-CD2 3.67Å; Y108-Y120 HydrophobicContact CD2-CD2 3.67Å; Y108-Y120 HydrophobicContact CD2-CE2 4.37Å; Y108-Y120 AromaticContact CD2-CG 3.55Å; Y108-Y120 HydrophobicContact CD2-CG 3.55Å; Y108-Y120 HydrophobicContact CE2-CG 4.32Å; Y108-Y120 HydrophobicContact CG-CG 4.35Å; I115-Y120 HydrophobicContact CD1-CD2 4.26Å; S116-Y120 PolarHBondContact O-N 3.33Å; F117-Y120 HydrophobicContact CE2-CD1 4.38Å; F117-Y120 WeakPolarHBondContact O-CB 3.41Å; F117-Y120 PolarHBondContact O-N 2.89Å; K118-Y120 VanDerWaalsContact C-N 3.35Å; Y120-S122 PolarHBondContact O-N 3.17Å; Y120-I123 PolarHBondContact O-N 3.34Å; Y120-Y124 AromaticContact CD2-CD2 3.28Å; Y120-Y124 HydrophobicContact CD2-CD2 3.28Å; Y120-Y124 AromaticContact CD2-CE2 3.47Å; Y120-Y124 HydrophobicContact CD2-CE2 3.47Å; Y120-Y124 VanDerWaalsContact CD2-CE2 3.47Å; Y120-Y124 HydrophobicContact CD2-CG 4.36Å; Y120-Y124 AromaticContact CE2-CD2 3.36Å; Y120-Y124 HydrophobicContact CE2-CD2 3.36Å; Y120-Y124 AromaticContact CE2-CE2 3.66Å; Y120-Y124 HydrophobicContact CE2-CE2 3.66Å; Y120-Y124 HydrophobicContact CE2-CG 4.08Å; Y120-Y124 AromaticContact CG-CD2 3.96Å; Y120-Y124 HydrophobicContact CG-CD2 3.96Å; Y120-Y124 HydrophobicContact CG-CE2 4.45Å; Y120-Y124 PolarHBondContact O-N 3.46Å; Y120-L126 HydrophobicContact CD1-CD2 4.46Å; Y120-L126 HydrophobicContact CE1-CD2 3.72Å
121L94.1Very high82.9Confident19 Ų1979 Ų7910%0.09940%0.398CS..Hα-helixtrans-59.5-28.8177-66.4174.7000113.6V46 L104 F117 K118 Q119 L126V46-L121 HydrophobicContact CG1-CD1 4.46Å; V46-L121 HydrophobicContact CG2-CD1 3.63Å; L104-L121 HydrophobicContact CD1-CD2 4.15Å; F117-L121 HydrophobicContact CD1-CD1 4.01Å; F117-L121 HydrophobicContact CD1-CG 4.26Å; F117-L121 HydrophobicContact CE1-CD1 3.79Å; F117-L121 HydrophobicContact CE1-CD2 4.04Å; F117-L121 HydrophobicContact CE1-CG 4Å; F117-L121 HydrophobicContact CZ-CD2 4.01Å; F117-L121 HydrophobicContact CZ-CG 4.36Å; F117-L121 WeakPolarHBondContact O-CG 3.24Å; F117-L121 PolarHBondContact O-N 3.2Å; K118-L121 PolarHBondContact O-N 3.08Å; Q119-L121 VanDerWaalsContact C-N 3.32Å; Q119-L121 PolarHBondContact O-N 2.82Å; L121-L126 HydrophobicContact CD2-CD1 3.45Å; L121-L126 VanDerWaalsContact CD2-CD1 3.45Å
122S90.2Very high81.3Confident95 Ų9581.7 Ų81.766%0.66442%0.416SS*.Hα-helixtrans-88-27.9-177.972.20000114.6K118 Q119 Y120K118-S122 PolarHBondContact O-N 3.24Å; Q119-S122 PolarHBondContact O-N 3.43Å; Q119-S122 PolarHBondContact O-OG 3.08Å; Y120-S122 PolarHBondContact O-N 3.17Å
123I86.9Confident79.8Confident105 Ų10580.9 Ų80.954%0.53842%0.419SS..Hα-helixtrans-90.8-38-172.3-69166000111.2I115 Q119 Y120I115-I123 HydrophobicContact CD1-CD1 4.15Å; Q119-I123 HydrophobicContact CB-CD1 4.38Å; Q119-I123 WeakPolarHBondContact O-CG1 3.47Å; Q119-I123 PolarHBondContact O-N 2.85Å; Y120-I123 PolarHBondContact O-N 3.34Å
124Y82Confident78.2Confident76 Ų7681.2 Ų81.230%0.29843%0.425SS..SBendtrans-97.5140-172.5-67.2-73.4000111.8E113 I115 Y120 L126E113-Y124 PolarHBondContact OE1-OH 2.86Å; E113-Y124 WeakPolarHBondContact OE2-CE2 3.44Å; E113-Y124 PolarHBondContact OE2-OH 3.18Å; I115-Y124 HydrophobicContact CD1-CE2 4.04Å; Y120-Y124 AromaticContact CD2-CD2 3.28Å; Y120-Y124 HydrophobicContact CD2-CD2 3.28Å; Y120-Y124 AromaticContact CD2-CE2 3.47Å; Y120-Y124 HydrophobicContact CD2-CE2 3.47Å; Y120-Y124 VanDerWaalsContact CD2-CE2 3.47Å; Y120-Y124 HydrophobicContact CD2-CG 4.36Å; Y120-Y124 AromaticContact CE2-CD2 3.36Å; Y120-Y124 HydrophobicContact CE2-CD2 3.36Å; Y120-Y124 AromaticContact CE2-CE2 3.66Å; Y120-Y124 HydrophobicContact CE2-CE2 3.66Å; Y120-Y124 HydrophobicContact CE2-CG 4.08Å; Y120-Y124 AromaticContact CG-CD2 3.96Å; Y120-Y124 HydrophobicContact CG-CD2 3.96Å; Y120-Y124 HydrophobicContact CG-CE2 4.45Å; Y120-Y124 PolarHBondContact O-N 3.46Å; Y124-L126 WeakPolarHBondContact O-CG 3.43Å; Y124-L126 PolarHBondContact O-N 3.09Å
125D76.1Confident76.8Confident129 Ų12974.5 Ų74.569%0.6940%0.402SS*.  trans-76.3109.6165.1-174.74.9000109.1G127D125-G127 PolarHBondContact OD1-N 3.32Å
126L73.1Confident75.4Confident13 Ų1376.5 Ų76.57%0.06842%0.424CS..  trans-94.2-0.2-172.9-54.3-177.1000113L104 Y120 L121 Y124 H128 V129L104-L126 HydrophobicContact CD1-CB 4.14Å; L104-L126 HydrophobicContact CD1-CD1 3.4Å; L104-L126 VanDerWaalsContact CD1-CD1 3.4Å; L104-L126 HydrophobicContact CD1-CG 4.31Å; L104-L126 HydrophobicContact CD2-CB 3.74Å; L104-L126 HydrophobicContact CD2-CD1 4.01Å; L104-L126 HydrophobicContact CD2-CD2 4.02Å; L104-L126 HydrophobicContact CD2-CG 4.11Å; L104-L126 HydrophobicContact CG-CD1 4.23Å; Y120-L126 HydrophobicContact CD1-CD2 4.46Å; Y120-L126 HydrophobicContact CE1-CD2 3.72Å; L121-L126 HydrophobicContact CD2-CD1 3.45Å; L121-L126 VanDerWaalsContact CD2-CD1 3.45Å; Y124-L126 WeakPolarHBondContact O-CG 3.43Å; Y124-L126 PolarHBondContact O-N 3.09Å; L126-H128 PolarHBondContact O-N 3.08Å; L126-H128 VanDerWaalsContact O-N 3.08Å; L126-V129 HydrophobicContact CB-CG2 4.49Å; L126-V129 HydrophobicContact CD2-CG2 4.33Å; L126-V129 PolarHBondContact O-N 3.31Å
127G68.8Low74.4Confident41 Ų4180.1 Ų80.142%0.42344%0.44SS..THydrogen-bonded Turntrans-60.8-22.6-174.900000114.4D125D125-G127 PolarHBondContact OD1-N 3.32Å
128H68.2Low74.1Confident159 Ų15986.1 Ų86.174%0.73647%0.468SS*.THydrogen-bonded Turntrans-125.221.5-172.7-59.4-53.5000114.3L126 Q130L126-H128 PolarHBondContact O-N 3.08Å; L126-H128 VanDerWaalsContact O-N 3.08Å; H128-Q130 PolarHBondContact O-N 3.44Å
129V68.6Low74Confident27 Ų2784.5 Ų84.516%0.16446%0.462CS..  trans-64.7101.2174.2-178.70000109.4L104 V107 L126L104-V129 HydrophobicContact CD2-CB 3.83Å; L104-V129 HydrophobicContact CD2-CG1 4.22Å; L104-V129 HydrophobicContact CD2-CG2 3.55Å; V107-V129 HydrophobicContact CB-CG1 4.35Å; V107-V129 HydrophobicContact CG2-CG1 3.66Å; L126-V129 HydrophobicContact CB-CG2 4.49Å; L126-V129 HydrophobicContact CD2-CG2 4.33Å; L126-V129 PolarHBondContact O-N 3.31Å
130Q55.4Low74Confident174 Ų17481.6 Ų81.681%0.81345%0.447SS*.  trans-100.8110.4168.3-64.2-175.2-3.200106.9H128H128-Q130 PolarHBondContact O-N 3.44Å
131C52Low74.1Confident80 Ų8081.7 Ų81.754%0.54145%0.447SS..  trans-170.8174.9166.1-1080000111.8V107V107-C131 HydrophobicContact CG2-CB 4.14Å
132E55.6Low74.4Confident162 Ų16280.9 Ų80.976%0.75744%0.443SS*.PPolyproline II helixtrans-52.9153.5-155.4-63168.7177.800116.5
133N53.1Low74.8Confident148 Ų14876.4 Ų76.479%0.79141%0.412SS*.PPolyproline II helixtrans-53.3145.5176.9-66.9-38.3000110.2V135N133-V135 PolarHBondContact O-N 2.84Å
134P54.7Low75.3Confident55 Ų5571.5 Ų71.536%0.35739%0.387SS..PPolyproline II helixtrans-51131.6174.817.7-28.9000110.8A136P134-A136 PolarHBondContact O-N 3.27Å
135V61Low76.1Confident69 Ų6968.1 Ų68.142%0.41837%0.374SS..  trans-77.4115.2168.2-174.60000106.4N133 D137 E138N133-V135 PolarHBondContact O-N 2.84Å; V135-D137 PolarHBondContact O-N 3.11Å; V135-E138 HydrophobicContact CB-CB 4.42Å; V135-E138 HydrophobicContact CB-CG 4.33Å; V135-E138 HydrophobicContact CG1-CB 4.49Å; V135-E138 HydrophobicContact CG1-CG 3.89Å; V135-E138 PolarHBondContact O-N 3.29Å
136A65.1Low77Confident77 Ų7762.3 Ų62.364%0.63635%0.345SS*.THydrogen-bonded Turntrans-54.6136177.900000109.9P134 E138P134-A136 PolarHBondContact O-N 3.27Å; A136-E138 VanDerWaalsContact C-N 3.29Å; A136-E138 PolarHBondContact O-N 3.47Å
137D75.6Confident78Confident113 Ų11361.7 Ų61.760%0.60434%0.342SS*.THydrogen-bonded Turntrans73.2-1.7172.8-49.3-38.1000117.5V135 R140V135-D137 PolarHBondContact O-N 3.11Å; D137-R140 IonicContact OD1-NH2 3.59Å; D137-R140 PolarHBondContact OD1-NH2 2.92Å
138E88.5Confident79.2Confident128 Ų12863.9 Ų63.960%0.59834%0.344SS*.THydrogen-bonded Turntrans-88.2-28.6172.4-69.4-167-170.900113.4P7 V135 A136P7-E138 WeakPolarHBondContact CD-O 3.44Å; V135-E138 HydrophobicContact CB-CB 4.42Å; V135-E138 HydrophobicContact CB-CG 4.33Å; V135-E138 HydrophobicContact CG1-CB 4.49Å; V135-E138 HydrophobicContact CG1-CG 3.89Å; V135-E138 PolarHBondContact O-N 3.29Å; A136-E138 VanDerWaalsContact C-N 3.29Å; A136-E138 PolarHBondContact O-N 3.47Å
139S94.4Very high80.5Confident8 Ų858.3 Ų58.36%0.05632%0.319CS..  trans-152.4169176.292.40000110.8P7 L105 E106 L109P7-S139 CarbonylContact O-C 3.56Å; P7-S139 VanDerWaalsContact O-CA 3.32Å; P7-S139 WeakPolarHBondContact O-CA 3.39Å; L105-S139 WeakPolarHBondContact CD2-OG 3.23Å; E106-S139 PolarHBondContact OE1-OG 3Å; L109-S139 VanDerWaalsContact CD1-CB 3.48Å
140R96.1Very high81.8Confident35 Ų3557 Ų5713%0.13231%0.311CS..EExtended strand (participates in β ladder)trans-143.8139.8175.9-16164.162.2137.94.8112.9P7 C8 V9 F40 L105 D137 M142 T170 F171P7-R140 PolarHBondContact O-N 3.47Å; C8-R140 CarbonylContact C-O 3.42Å; C8-R140 VanDerWaalsContact CA-O 3.23Å; C8-R140 WeakPolarHBondContact CA-O 3.3Å; V9-R140 PolarHBondContact N-O 2.86Å; F40-R140 HydrophobicContact CD1-CB 4.16Å; F40-R140 HydrophobicContact CE1-CB 3.62Å; F40-R140 HydrophobicContact CE1-CG 4.05Å; F40-R140 HydrophobicContact CZ-CB 4.38Å; F40-R140 HydrophobicContact CZ-CG 4.32Å; L105-R140 WeakPolarHBondContact CD2-O 3.3Å; D137-R140 IonicContact OD1-NH2 3.59Å; D137-R140 PolarHBondContact OD1-NH2 2.92Å; R140-M142 HydrophobicContact CG-CE 3.85Å; R140-M142 HydrophobicContact CG-CG 3.86Å; R140-T170 WeakPolarHBondContact CD-O 3.46Å; R140-T170 PolarHBondContact NH1-O 2.94Å; R140-F171 WeakPolarHBondContact CD-O 3.45Å; R140-F171 VanDerWaalsContact CG-O 3.28Å; R140-F171 WeakPolarHBondContact CG-O 3.23Å
141V97.5Very high83.7Confident2 Ų251.8 Ų51.81%0.01229%0.287CS..EExtended strand (participates in β ladder)trans-110.4126.6161.8177.40000108V9 L11 L98 L101 L105 F171V9-V141 HydrophobicContact CB-CG2 4.41Å; V9-V141 VanDerWaalsContact O-CA 3.31Å; V9-V141 WeakPolarHBondContact O-CA 3.42Å; L11-V141 HydrophobicContact CB-CG1 4.33Å; L98-V141 HydrophobicContact CD2-CG1 3.72Å; L101-V141 HydrophobicContact CB-CG1 4.32Å; L101-V141 HydrophobicContact CD2-CG1 3.84Å; L101-V141 HydrophobicContact CG-CG1 4.18Å; L101-V141 HydrophobicContact CG-CG2 4.27Å; L105-V141 HydrophobicContact CB-CG2 4.34Å; L105-V141 HydrophobicContact CD2-CG2 3.81Å; V141-F171 HydrophobicContact CB-CD1 4.32Å; V141-F171 CarbonylContact O-C 3.59Å; V141-F171 VanDerWaalsContact O-C 3.26Å; V141-F171 WeakPolarHBondContact O-CA 3.35Å; V141-F171 WeakPolarHBondContact O-CB 3.42Å
142M98.6Very high85.8Confident3 Ų349 Ų492%0.01527%0.268CS..EExtended strand (participates in β ladder)trans-116.6143.1178.7-63.2-174.7173.100111.6V9 L10 L11 L34 F40 R140 L144 F171 G172 V174V9-M142 PolarHBondContact O-N 3.07Å; L10-M142 HydrophobicContact CD2-CB 4.06Å; L11-M142 PolarHBondContact N-O 3Å; L34-M142 HydrophobicContact CD1-SD 4Å; L34-M142 HydrophobicContact CD2-SD 4.33Å; F40-M142 HydrophobicContact CD1-CE 4.4Å; F40-M142 HydrophobicContact CD2-CE 3.65Å; F40-M142 HydrophobicContact CE1-CE 4.03Å; F40-M142 HydrophobicContact CE2-CE 3.2Å; F40-M142 HydrophobicContact CG-CE 4.25Å; F40-M142 HydrophobicContact CZ-CE 3.42Å; F40-M142 VanDerWaalsContact CZ-CE 3.42Å; R140-M142 HydrophobicContact CG-CE 3.85Å; R140-M142 HydrophobicContact CG-CG 3.86Å; M142-L144 PolarHBondContact O-N 3.28Å; M142-F171 WeakPolarHBondContact CG-O 3.37Å; M142-G172 WeakPolarHBondContact CA-O 3.37Å; M142-V174 HydrophobicContact CB-CG2 4.15Å; M142-V174 HydrophobicContact SD-CG2 3.71Å
143L98.8Very high87.8Confident1 Ų141.9 Ų41.91%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-77.9110.7172178.761.3000110.2T94 L98 L149 I167 G172 M173 V174T94-L143 HydrophobicContact CG2-CD1 3.93Å; T94-L143 HydrophobicContact CG2-CD2 3.94Å; L98-L143 HydrophobicContact CD1-CB 4.42Å; L98-L143 HydrophobicContact CD2-CB 4.32Å; L143-L149 HydrophobicContact CD2-CD2 3.93Å; L143-I167 HydrophobicContact CD2-CG2 4.23Å; L143-G172 PolarHBondContact N-O 2.97Å; L143-M173 HydrophobicContact CB-CG 4.29Å; L143-M173 HydrophobicContact CD2-CE 4.12Å; L143-M173 CarbonylContact O-C 3.52Å; L143-M173 VanDerWaalsContact O-CA 3.3Å; L143-M173 WeakPolarHBondContact O-CA 3.37Å; L143-V174 PolarHBondContact O-N 3.38Å
144L98.8Very high89.8Confident1 Ų138.4 Ų38.41%0.00522%0.222CC..EExtended strand (participates in β ladder)trans-85.7124.3171.2175.762.2000110.1L10 L11 M26 F27 A30 M142 V174 I176L10-L144 HydrophobicContact CB-CB 4.34Å; L10-L144 HydrophobicContact CB-CD2 4.49Å; L10-L144 HydrophobicContact CD1-CD2 4.41Å; L11-L144 PolarHBondContact O-N 3.35Å; M26-L144 HydrophobicContact CB-CD1 4.37Å; M26-L144 HydrophobicContact CB-CD2 4.09Å; M26-L144 HydrophobicContact CB-CG 4.36Å; F27-L144 HydrophobicContact CB-CD2 4.25Å; F27-L144 HydrophobicContact CD1-CD2 3.59Å; F27-L144 HydrophobicContact CD2-CD2 3.81Å; F27-L144 HydrophobicContact CE1-CD2 3.74Å; F27-L144 HydrophobicContact CE2-CD2 3.91Å; F27-L144 HydrophobicContact CG-CD2 3.62Å; F27-L144 HydrophobicContact CZ-CD2 3.91Å; A30-L144 HydrophobicContact CB-CD1 3.6Å; A30-L144 HydrophobicContact CB-CD2 4.36Å; M142-L144 PolarHBondContact O-N 3.28Å; L144-V174 WeakPolarHBondContact CA-O 3.34Å; L144-V174 HydrophobicContact CD1-CB 4.06Å; L144-V174 HydrophobicContact CD1-CG1 4.19Å; L144-I176 HydrophobicContact CD1-CD1 4.03Å; L144-I176 HydrophobicContact CD1-CG1 3.96Å
145C97.5Very high91.7Very high6 Ų639.6 Ų39.64%0.04123%0.228CC..EExtended strand (participates in β ladder)trans-155.2169.6-179.162.60000113L149 M173 V174 V175 I176C145-L149 HydrophobicContact CB-CB 3.76Å; C145-L149 HydrophobicContact CB-CD1 3.88Å; C145-L149 HydrophobicContact CB-CD2 3.98Å; C145-L149 HydrophobicContact CB-CG 4.08Å; C145-M173 VanDerWaalsContact SG-CE 3.53Å; C145-V174 PolarHBondContact N-O 2.68Å; C145-V175 WeakPolarHBondContact O-CA 3.45Å; C145-I176 PolarHBondContact O-N 3.37Å
146G95.1Very high93.2Very high7 Ų744.6 Ų44.67%0.07224%0.244CC..EExtended strand (participates in β ladder)trans-79.4159.2165.300000111.5D148 L149 I176G146-D148 WeakPolarHBondContact CA-OD1 3.35Å; G146-D148 PolarHBondContact O-N 3.25Å; G146-D148 VanDerWaalsContact O-N 3.13Å; G146-L149 WeakPolarHBondContact O-CB 3.2Å; G146-L149 PolarHBondContact O-N 3.08Å; G146-I176 CarbonylContact C-O 3.46Å; G146-I176 WeakPolarHBondContact CA-O 3.34Å
147A94.6Very high94.6Very high0 Ų048 Ų480%025%0.252CS..Hα-helixtrans-54.4-29.4176.700000113.9L149 L150 E151 V175 I176 S181 P183A147-L149 VanDerWaalsContact C-N 3.26Å; A147-L149 PolarHBondContact O-N 3.43Å; A147-L150 PolarHBondContact O-N 3.46Å; A147-E151 WeakPolarHBondContact O-CG 3.38Å; A147-E151 PolarHBondContact O-N 2.93Å; A147-V175 HydrophobicContact CB-CG1 4.07Å; A147-I176 PolarHBondContact N-O 3.32Å; A147-S181 VanDerWaalsContact CB-OG 3.24Å; A147-S181 WeakPolarHBondContact CB-OG 3.15Å; A147-P183 HydrophobicContact CB-CB 3.97Å; A147-P183 HydrophobicContact CB-CG 3.93Å
148D93.3Very high95.5Very high86 Ų8647.4 Ų47.446%0.4625%0.248SC..Hα-helixtrans-60.5-32.5174.857.1-48.3000113.2G146 S152 R178G146-D148 WeakPolarHBondContact CA-OD1 3.35Å; G146-D148 PolarHBondContact O-N 3.25Å; G146-D148 VanDerWaalsContact O-N 3.13Å; D148-S152 PolarHBondContact O-N 3.21Å; D148-R178 VanDerWaalsContact OD1-CD 3.26Å; D148-R178 WeakPolarHBondContact OD1-CD 3.42Å; D148-R178 IonicContact OD1-NH1 3.32Å
149L95.4Very high95.9Very high43 Ų4343.6 Ų43.623%0.22523%0.228CC..Hα-helixtrans-73.1-43.2174.4-172.4148.2000111.3L143 C145 G146 A147 E151 S152 F153 W159 M173L143-L149 HydrophobicContact CD2-CD2 3.93Å; C145-L149 HydrophobicContact CB-CB 3.76Å; C145-L149 HydrophobicContact CB-CD1 3.88Å; C145-L149 HydrophobicContact CB-CD2 3.98Å; C145-L149 HydrophobicContact CB-CG 4.08Å; G146-L149 WeakPolarHBondContact O-CB 3.2Å; G146-L149 PolarHBondContact O-N 3.08Å; A147-L149 VanDerWaalsContact C-N 3.26Å; A147-L149 PolarHBondContact O-N 3.43Å; L149-E151 VanDerWaalsContact C-N 3.35Å; L149-S152 VanDerWaalsContact O-CB 3.32Å; L149-S152 WeakPolarHBondContact O-CB 3.48Å; L149-S152 PolarHBondContact O-N 2.95Å; L149-S152 VanDerWaalsContact O-N 3.15Å; L149-S152 PolarHBondContact O-OG 2.99Å; L149-F153 HydrophobicContact CD2-CE1 4.43Å; L149-W159 HydrophobicContact CD2-CH2 4.36Å; L149-W159 HydrophobicContact CD2-CZ2 4.22Å; L149-W159 HydrophobicContact CG-CZ2 4.33Å; L149-M173 HydrophobicContact CD2-CE 3.95Å
150L97Very high96Very high0 Ų045.3 Ų45.30%024%0.24CC..Hα-helixtrans-59.5-48.6176.9178.368.7000110.4A147 S152 F153 M173 V175 P183 Y186 V187 V193 V200A147-L150 PolarHBondContact O-N 3.46Å; L150-S152 PolarHBondContact O-N 2.92Å; L150-S152 VanDerWaalsContact O-N 3.16Å; L150-F153 WeakPolarHBondContact O-CB 3.32Å; L150-F153 PolarHBondContact O-N 2.8Å; L150-M173 HydrophobicContact CB-CE 4.32Å; L150-M173 HydrophobicContact CD1-CE 3.85Å; L150-M173 HydrophobicContact CD1-SD 3.88Å; L150-V175 HydrophobicContact CB-CG1 4.07Å; L150-V175 HydrophobicContact CB-CG2 4.28Å; L150-V175 HydrophobicContact CD2-CG1 4.14Å; L150-V175 HydrophobicContact CD2-CG2 4.18Å; L150-P183 HydrophobicContact CD2-CB 4.18Å; L150-Y186 HydrophobicContact CD1-CD1 4.48Å; L150-Y186 HydrophobicContact CD1-CE1 4.27Å; L150-Y186 HydrophobicContact CD2-CD1 3.85Å; L150-Y186 HydrophobicContact CD2-CE1 4.44Å; L150-Y186 HydrophobicContact CG-CD1 3.68Å; L150-Y186 HydrophobicContact CG-CE1 3.79Å; L150-Y186 VanDerWaalsContact O-CE1 3.22Å; L150-Y186 WeakPolarHBondContact O-CE1 3.19Å; L150-Y186 PolarHBondContact O-OH 3.06Å; L150-V187 HydrophobicContact CD2-CG2 4.02Å; L150-V193 HydrophobicContact CD1-CG1 4.16Å; L150-V193 HydrophobicContact CD1-CG2 4.4Å; L150-V200 HydrophobicContact CD2-CG1 4.36Å
151E95.6Very high96Very high64 Ų6448 Ų4830%0.29926%0.261SS..Hα-helixtrans-60.7-26.5178.8-70.8174-17700112.4A147 L149 F153 S154 S181 D182 Y186A147-E151 WeakPolarHBondContact O-CG 3.38Å; A147-E151 PolarHBondContact O-N 2.93Å; L149-E151 VanDerWaalsContact C-N 3.35Å; E151-F153 PolarHBondContact O-N 3Å; E151-S154 PolarHBondContact O-N 2.96Å; E151-S181 WeakPolarHBondContact OE1-CB 3.46Å; E151-D182 PolarHBondContact OE1-N 2.7Å; E151-Y186 HydrophobicContact CB-CD2 4.25Å; E151-Y186 HydrophobicContact CB-CE2 4.3Å; E151-Y186 HydrophobicContact CG-CD1 4.44Å; E151-Y186 HydrophobicContact CG-CD2 3.85Å; E151-Y186 HydrophobicContact CG-CE2 4.39Å; E151-Y186 HydrophobicContact CG-CG 3.88Å
152S95.6Very high96Very high21 Ų2154 Ų5415%0.14729%0.293CS..G310 helixtrans-65.6-14.917784.90000114D148 L149 L150 S154 V155 W159D148-S152 PolarHBondContact O-N 3.21Å; L149-S152 VanDerWaalsContact O-CB 3.32Å; L149-S152 WeakPolarHBondContact O-CB 3.48Å; L149-S152 PolarHBondContact O-N 2.95Å; L149-S152 VanDerWaalsContact O-N 3.15Å; L149-S152 PolarHBondContact O-OG 2.99Å; L150-S152 PolarHBondContact O-N 2.92Å; L150-S152 VanDerWaalsContact O-N 3.16Å; S152-S154 PolarHBondContact O-N 3.46Å; S152-S154 VanDerWaalsContact O-N 3.16Å; S152-V155 VanDerWaalsContact O-CB 3.31Å; S152-V155 WeakPolarHBondContact O-CB 3.34Å; S152-V155 PolarHBondContact O-N 2.7Å; S152-W159 PolarHBondContact O-NE1 3.04Å; S152-W159 PolarHBondContact OG-NE1 3.43Å
153F96.6Very high95.9Very high12 Ų1254.4 Ų54.45%0.05330%0.295CS..G310 helixtrans-61-20.7173.1-79.115.5000112.7L149 L150 E151 W159 M164 I167 L168 M173 Y186 V193L149-F153 HydrophobicContact CD2-CE1 4.43Å; L150-F153 WeakPolarHBondContact O-CB 3.32Å; L150-F153 PolarHBondContact O-N 2.8Å; E151-F153 PolarHBondContact O-N 3Å; F153-W159 AromaticContact CD1-CD1 3.9Å; F153-W159 AromaticContact CD1-CD2 3.79Å; F153-W159 HydrophobicContact CD1-CD2 3.79Å; F153-W159 AromaticContact CD1-CE2 3.7Å; F153-W159 HydrophobicContact CD1-CE3 4.37Å; F153-W159 AromaticContact CD1-CG 3.94Å; F153-W159 HydrophobicContact CD1-CG 3.94Å; F153-W159 HydrophobicContact CD1-CZ2 4.23Å; F153-W159 AromaticContact CD1-NE1 3.75Å; F153-W159 AromaticContact CE1-CD2 3.76Å; F153-W159 HydrophobicContact CE1-CD2 3.76Å; F153-W159 AromaticContact CE1-CE2 3.74Å; F153-W159 AromaticContact CE1-CE3 3.89Å; F153-W159 HydrophobicContact CE1-CE3 3.89Å; F153-W159 HydrophobicContact CE1-CG 4.36Å; F153-W159 HydrophobicContact CE1-CH2 4.03Å; F153-W159 AromaticContact CE1-CZ2 3.89Å; F153-W159 HydrophobicContact CE1-CZ2 3.89Å; F153-W159 HydrophobicContact CE1-CZ3 4.02Å; F153-M164 HydrophobicContact CB-SD 3.63Å; F153-M164 HydrophobicContact CD1-CG 4.26Å; F153-M164 HydrophobicContact CD1-SD 4.26Å; F153-M164 HydrophobicContact CD2-CB 4.27Å; F153-M164 HydrophobicContact CD2-CG 3.9Å; F153-M164 HydrophobicContact CD2-SD 3.86Å; F153-M164 HydrophobicContact CE1-CG 4.38Å; F153-M164 HydrophobicContact CE2-CB 4.19Å; F153-M164 HydrophobicContact CE2-CG 4.04Å; F153-M164 HydrophobicContact CG-CG 4.01Å; F153-M164 HydrophobicContact CG-SD 3.66Å; F153-M164 HydrophobicContact CZ-CG 4.28Å; F153-I167 HydrophobicContact CZ-CD1 4.43Å; F153-I167 HydrophobicContact CZ-CG2 4.24Å; F153-L168 HydrophobicContact CD2-CD1 4.37Å; F153-L168 HydrophobicContact CE2-CD1 4.05Å; F153-L168 HydrophobicContact CE2-CD2 4.22Å; F153-L168 HydrophobicContact CE2-CG 4.06Å; F153-M173 HydrophobicContact CE2-SD 3.96Å; F153-M173 HydrophobicContact CZ-CE 4.25Å; F153-M173 HydrophobicContact CZ-SD 3.86Å; F153-Y186 WeakPolarHBondContact CB-OH 3.27Å; F153-V193 HydrophobicContact CD2-CG2 4.15Å
154S95.2Very high95.9Very high76 Ų7655.2 Ų55.253%0.53130%0.299SS..G310 helixtrans-89.5-3.3173.9-65.20000113.7E151 S152 K156 Y186 N190E151-S154 PolarHBondContact O-N 2.96Å; S152-S154 PolarHBondContact O-N 3.46Å; S152-S154 VanDerWaalsContact O-N 3.16Å; S154-K156 PolarHBondContact O-N 2.78Å; S154-Y186 PolarHBondContact N-OH 3.09Å; S154-Y186 VanDerWaalsContact OG-CE2 3.25Å; S154-Y186 WeakPolarHBondContact OG-CE2 3.32Å; S154-Y186 PolarHBondContact OG-OH 3.06Å; S154-N190 PolarHBondContact OG-ND2 3.44Å
155V95Very high95.9Very high79 Ų7957 Ų5748%0.47931%0.31SS..SBendtrans-74.4119.5176.6178.80000108.7S152 D157 L158S152-V155 VanDerWaalsContact O-CB 3.31Å; S152-V155 WeakPolarHBondContact O-CB 3.34Å; S152-V155 PolarHBondContact O-N 2.7Å; V155-D157 PolarHBondContact O-N 3.02Å; V155-L158 HydrophobicContact CB-CB 3.89Å; V155-L158 HydrophobicContact CB-CD2 3.81Å; V155-L158 HydrophobicContact CG1-CB 3.82Å; V155-L158 HydrophobicContact CG1-CD2 4.02Å; V155-L158 HydrophobicContact CG2-CD2 4.27Å; V155-L158 WeakPolarHBondContact O-CB 3.04Å; V155-L158 PolarHBondContact O-N 2.83Å
156K93.7Very high95.9Very high174 Ų17458.5 Ų58.576%0.75732%0.316SS*.THydrogen-bonded Turntrans-55133.8-179.8-169.5-172.4170.7-175.70111.1S154 L158S154-K156 PolarHBondContact O-N 2.78Å; K156-L158 PolarHBondContact O-N 3.47Å; K156-L158 VanDerWaalsContact O-N 3.11Å
157D93.2Very high96Very high148 Ų14858.1 Ų58.179%0.79131%0.313SS*.THydrogen-bonded Turntrans61.611.4176.3-51.1-41.5000115.1V155V155-D157 PolarHBondContact O-N 3.02Å
158L94.6Very high96.1Very high101 Ų10158.1 Ų58.153%0.52931%0.313SS..THydrogen-bonded Turntrans-88.2-39.4177.4-175.562.2000112.7V155 K156V155-L158 HydrophobicContact CB-CB 3.89Å; V155-L158 HydrophobicContact CB-CD2 3.81Å; V155-L158 HydrophobicContact CG1-CB 3.82Å; V155-L158 HydrophobicContact CG1-CD2 4.02Å; V155-L158 HydrophobicContact CG2-CD2 4.27Å; V155-L158 WeakPolarHBondContact O-CB 3.04Å; V155-L158 PolarHBondContact O-N 2.83Å; K156-L158 PolarHBondContact O-N 3.47Å; K156-L158 VanDerWaalsContact O-N 3.11Å
159W96.6Very high96.3Very high49 Ų4956 Ų5619%0.18630%0.304CS..SBendtrans-122.7138.5-177.9-63.890.3000110.9L149 S152 F153 M164 I167L149-W159 HydrophobicContact CD2-CH2 4.36Å; L149-W159 HydrophobicContact CD2-CZ2 4.22Å; L149-W159 HydrophobicContact CG-CZ2 4.33Å; S152-W159 PolarHBondContact O-NE1 3.04Å; S152-W159 PolarHBondContact OG-NE1 3.43Å; F153-W159 AromaticContact CD1-CD1 3.9Å; F153-W159 AromaticContact CD1-CD2 3.79Å; F153-W159 HydrophobicContact CD1-CD2 3.79Å; F153-W159 AromaticContact CD1-CE2 3.7Å; F153-W159 HydrophobicContact CD1-CE3 4.37Å; F153-W159 AromaticContact CD1-CG 3.94Å; F153-W159 HydrophobicContact CD1-CG 3.94Å; F153-W159 HydrophobicContact CD1-CZ2 4.23Å; F153-W159 AromaticContact CD1-NE1 3.75Å; F153-W159 AromaticContact CE1-CD2 3.76Å; F153-W159 HydrophobicContact CE1-CD2 3.76Å; F153-W159 AromaticContact CE1-CE2 3.74Å; F153-W159 AromaticContact CE1-CE3 3.89Å; F153-W159 HydrophobicContact CE1-CE3 3.89Å; F153-W159 HydrophobicContact CE1-CG 4.36Å; F153-W159 HydrophobicContact CE1-CH2 4.03Å; F153-W159 AromaticContact CE1-CZ2 3.89Å; F153-W159 HydrophobicContact CE1-CZ2 3.89Å; F153-W159 HydrophobicContact CE1-CZ3 4.02Å; W159-M164 HydrophobicContact CB-CE 4.19Å; W159-M164 HydrophobicContact CB-CG 3.67Å; W159-M164 HydrophobicContact CB-SD 3.64Å; W159-M164 HydrophobicContact CG-CG 4.31Å; W159-M164 HydrophobicContact CG-SD 4.35Å; W159-I167 HydrophobicContact CE3-CD1 4.39Å; W159-I167 HydrophobicContact CZ3-CD1 3.89Å
160S96.6Very high96.2Very high44 Ų4456.5 Ų56.531%0.30831%0.309SS..  trans-78.8144169.881.10000110.2D162 D163 M164S160-D162 VanDerWaalsContact C-N 3.26Å; S160-D162 PolarHBondContact O-N 2.66Å; S160-D163 PolarHBondContact O-N 3.36Å; S160-D163 VanDerWaalsContact OG-CB 3.31Å; S160-D163 WeakPolarHBondContact OG-CB 3.32Å; S160-D163 PolarHBondContact OG-N 3.22Å; S160-D163 VanDerWaalsContact OG-N 3.16Å; S160-D163 PolarHBondContact OG-OD1 3.22Å; S160-D163 PolarHBondContact OG-OD2 3.16Å; S160-M164 WeakPolarHBondContact O-CG 3.45Å; S160-M164 PolarHBondContact O-N 2.84Å
161T96.2Very high96.2Very high91 Ų9156.7 Ų56.756%0.55831%0.31SS*.Hα-helixtrans-61-36.2178.8-53.80000112.4M164 T165T161-M164 PolarHBondContact O-N 3.37Å; T161-T165 VanDerWaalsContact O-CB 3.32Å; T161-T165 WeakPolarHBondContact O-CB 3.4Å; T161-T165 PolarHBondContact O-N 3.08Å; T161-T165 PolarHBondContact O-OG1 2.89Å
162D97.7Very high96.3Very high129 Ų12953.7 Ų53.769%0.6930%0.296SS*.Hα-helixtrans-65.7-44.1178-65.7-17.6000111.3S160 T165 E166S160-D162 VanDerWaalsContact C-N 3.26Å; S160-D162 PolarHBondContact O-N 2.66Å; D162-T165 PolarHBondContact O-N 3.24Å; D162-E166 PolarHBondContact O-N 3.06Å
163D97.7Very high96.5Very high10 Ų1052.7 Ų52.75%0.05329%0.289CS..Hα-helixtrans-65.7-44.3177.8-62.3-22.1000111.3R93 V95 S160 T165 E166 I167R93-D163 WeakPolarHBondContact CD-OD2 3.18Å; R93-D163 IonicContact CZ-OD1 3.93Å; R93-D163 IonicContact CZ-OD2 2.93Å; R93-D163 IonicContact NE-OD2 3.29Å; R93-D163 IonicContact NH1-OD1 2.82Å; R93-D163 PolarHBondContact NH1-OD1 3.05Å; R93-D163 IonicContact NH1-OD2 2.75Å; R93-D163 PolarHBondContact NH1-OD2 2.99Å; R93-D163 IonicContact NH2-OD1 3.08Å; V95-D163 HydrophobicContact CB-CB 4.26Å; V95-D163 HydrophobicContact CG1-CB 4.21Å; V95-D163 VanDerWaalsContact CG1-OD1 3.25Å; V95-D163 WeakPolarHBondContact CG1-OD1 3.44Å; S160-D163 PolarHBondContact O-N 3.36Å; S160-D163 VanDerWaalsContact OG-CB 3.31Å; S160-D163 WeakPolarHBondContact OG-CB 3.32Å; S160-D163 PolarHBondContact OG-N 3.22Å; S160-D163 VanDerWaalsContact OG-N 3.16Å; S160-D163 PolarHBondContact OG-OD1 3.22Å; S160-D163 PolarHBondContact OG-OD2 3.16Å; D163-T165 VanDerWaalsContact C-N 3.3Å; D163-T165 PolarHBondContact O-N 3.17Å; D163-E166 PolarHBondContact O-N 3.05Å; D163-I167 WeakPolarHBondContact O-CB 3.25Å; D163-I167 WeakPolarHBondContact O-CD1 3.31Å; D163-I167 WeakPolarHBondContact O-CG1 3.47Å; D163-I167 PolarHBondContact O-N 3.19Å
164M98.1Very high96.6Very high19 Ų1952.1 Ų52.19%0.09429%0.287CS..Hα-helixtrans-59.4-44.8176.1-69.4-173.5-70.700110.8F153 W159 S160 T161 E166 I167 L168 L192F153-M164 HydrophobicContact CB-SD 3.63Å; F153-M164 HydrophobicContact CD1-CG 4.26Å; F153-M164 HydrophobicContact CD1-SD 4.26Å; F153-M164 HydrophobicContact CD2-CB 4.27Å; F153-M164 HydrophobicContact CD2-CG 3.9Å; F153-M164 HydrophobicContact CD2-SD 3.86Å; F153-M164 HydrophobicContact CE1-CG 4.38Å; F153-M164 HydrophobicContact CE2-CB 4.19Å; F153-M164 HydrophobicContact CE2-CG 4.04Å; F153-M164 HydrophobicContact CG-CG 4.01Å; F153-M164 HydrophobicContact CG-SD 3.66Å; F153-M164 HydrophobicContact CZ-CG 4.28Å; W159-M164 HydrophobicContact CB-CE 4.19Å; W159-M164 HydrophobicContact CB-CG 3.67Å; W159-M164 HydrophobicContact CB-SD 3.64Å; W159-M164 HydrophobicContact CG-CG 4.31Å; W159-M164 HydrophobicContact CG-SD 4.35Å; S160-M164 WeakPolarHBondContact O-CG 3.45Å; S160-M164 PolarHBondContact O-N 2.84Å; T161-M164 PolarHBondContact O-N 3.37Å; M164-E166 PolarHBondContact O-N 3.21Å; M164-I167 PolarHBondContact O-N 3.36Å; M164-L168 WeakPolarHBondContact O-CB 3.49Å; M164-L168 WeakPolarHBondContact O-CD1 3.41Å; M164-L168 WeakPolarHBondContact O-CG 3.43Å; M164-L168 PolarHBondContact O-N 3.3Å; M164-L192 HydrophobicContact CB-CD2 3.63Å; M164-L192 HydrophobicContact CE-CD2 4.34Å
165T97.9Very high96.7Very high38 Ų3848.5 Ų48.523%0.23326%0.261CS..Hα-helixtrans-60.1-48.3179.5-59.80000110.7T161 D162 D163 L168 S169 Y196T161-T165 VanDerWaalsContact O-CB 3.32Å; T161-T165 WeakPolarHBondContact O-CB 3.4Å; T161-T165 PolarHBondContact O-N 3.08Å; T161-T165 PolarHBondContact O-OG1 2.89Å; D162-T165 PolarHBondContact O-N 3.24Å; D163-T165 VanDerWaalsContact C-N 3.3Å; D163-T165 PolarHBondContact O-N 3.17Å; T165-L168 PolarHBondContact O-N 3.33Å; T165-S169 VanDerWaalsContact O-CB 3.24Å; T165-S169 WeakPolarHBondContact O-CB 3.17Å; T165-S169 PolarHBondContact O-N 3.28Å; T165-S169 PolarHBondContact O-OG 3.08Å; T165-Y196 HydrophobicContact CG2-CE2 4.14Å
166E97.3Very high96.8Very high37 Ų3745 Ų4517%0.17324%0.24CC..Hα-helixtrans-68.8-40.5-179.5-172.2-177.6171.300113V95 R99 D162 D163 M164 L168 S169 T170 F171V95-E166 HydrophobicContact CG2-CB 4.1Å; V95-E166 VanDerWaalsContact CG2-CD 3.47Å; V95-E166 HydrophobicContact CG2-CG 4.02Å; V95-E166 VanDerWaalsContact CG2-OE2 3.29Å; V95-E166 WeakPolarHBondContact CG2-OE2 3.4Å; R99-E166 IonicContact CZ-OE1 3.29Å; R99-E166 IonicContact CZ-OE2 3.47Å; R99-E166 VanDerWaalsContact CZ-OE2 3.27Å; R99-E166 IonicContact NE-OE1 4Å; R99-E166 PolarHBondContact NE-OE1 3.06Å; R99-E166 IonicContact NE-OE2 3.43Å; R99-E166 PolarHBondContact NE-OE2 3.31Å; R99-E166 IonicContact NH2-OE1 3.11Å; R99-E166 PolarHBondContact NH2-OE1 3.38Å; R99-E166 IonicContact NH2-OE2 3.24Å; R99-E166 PolarHBondContact NH2-OE2 2.67Å; D162-E166 PolarHBondContact O-N 3.06Å; D163-E166 PolarHBondContact O-N 3.05Å; M164-E166 PolarHBondContact O-N 3.21Å; E166-L168 PolarHBondContact O-N 3.26Å; E166-S169 PolarHBondContact O-N 3.18Å; E166-T170 WeakPolarHBondContact O-CA 3.33Å; E166-T170 VanDerWaalsContact O-CB 3.26Å; E166-T170 WeakPolarHBondContact O-CB 3.38Å; E166-T170 PolarHBondContact O-N 3.16Å; E166-F171 HydrophobicContact CG-CD2 4.25Å; E166-F171 HydrophobicContact CG-CE2 3.79Å; E166-F171 PolarHBondContact O-N 3.4Å
167I97.8Very high96.9Very high0 Ų038 Ų380%021%0.212CC..Iπ-helixtrans-54.2-47.3172.6-70.2166.2000109.6V95 L98 L143 F153 W159 D163 M164 F171 G172 M173V95-I167 HydrophobicContact CB-CG1 4.37Å; V95-I167 HydrophobicContact CG2-CG1 4.36Å; L98-I167 HydrophobicContact CD1-CD1 4.46Å; L98-I167 HydrophobicContact CD1-CG1 3.71Å; L98-I167 HydrophobicContact CD1-CG2 4.44Å; L143-I167 HydrophobicContact CD2-CG2 4.23Å; F153-I167 HydrophobicContact CZ-CD1 4.43Å; F153-I167 HydrophobicContact CZ-CG2 4.24Å; W159-I167 HydrophobicContact CE3-CD1 4.39Å; W159-I167 HydrophobicContact CZ3-CD1 3.89Å; D163-I167 WeakPolarHBondContact O-CB 3.25Å; D163-I167 WeakPolarHBondContact O-CD1 3.31Å; D163-I167 WeakPolarHBondContact O-CG1 3.47Å; D163-I167 PolarHBondContact O-N 3.19Å; M164-I167 PolarHBondContact O-N 3.36Å; I167-F171 PolarHBondContact O-N 3.15Å; I167-G172 PolarHBondContact O-N 3.04Å; I167-M173 HydrophobicContact CG2-CG 3.84Å; I167-M173 HydrophobicContact CG2-SD 3.93Å
168L97.9Very high96.6Very high0 Ų034.4 Ų34.40%019%0.187CC..Iπ-helixtrans-77.8-38.3-176.1-67.8167000113.3F153 M164 T165 E166 M173 L192 V193 Y196 N199 V200F153-L168 HydrophobicContact CD2-CD1 4.37Å; F153-L168 HydrophobicContact CE2-CD1 4.05Å; F153-L168 HydrophobicContact CE2-CD2 4.22Å; F153-L168 HydrophobicContact CE2-CG 4.06Å; M164-L168 WeakPolarHBondContact O-CB 3.49Å; M164-L168 WeakPolarHBondContact O-CD1 3.41Å; M164-L168 WeakPolarHBondContact O-CG 3.43Å; M164-L168 PolarHBondContact O-N 3.3Å; T165-L168 PolarHBondContact O-N 3.33Å; E166-L168 PolarHBondContact O-N 3.26Å; L168-M173 HydrophobicContact CD2-CG 4.48Å; L168-M173 HydrophobicContact CD2-SD 3.85Å; L168-L192 HydrophobicContact CD1-CD2 4.21Å; L168-L192 HydrophobicContact CD1-CG 3.87Å; L168-V193 HydrophobicContact CD1-CG2 4.07Å; L168-V193 HydrophobicContact CD2-CG1 4.42Å; L168-Y196 HydrophobicContact CB-CD2 3.8Å; L168-Y196 HydrophobicContact CB-CG 3.92Å; L168-Y196 HydrophobicContact CD1-CD2 4.4Å; L168-N199 WeakPolarHBondContact O-CB 3.35Å; L168-N199 PolarHBondContact O-ND2 3.05Å; L168-V200 HydrophobicContact CD2-CG2 3.55Å
169S95.7Very high96.2Very high41 Ų4133.6 Ų33.629%0.28719%0.19SC..Iπ-helixtrans-83.5-40-174.970.10000113.3T165 E166 Y196 N199T165-S169 VanDerWaalsContact O-CB 3.24Å; T165-S169 WeakPolarHBondContact O-CB 3.17Å; T165-S169 PolarHBondContact O-N 3.28Å; T165-S169 PolarHBondContact O-OG 3.08Å; E166-S169 PolarHBondContact O-N 3.18Å; S169-Y196 VanDerWaalsContact CB-CE1 3.47Å; S169-N199 PolarHBondContact O-ND2 3.21Å
170T95.2Very high95.7Very high54 Ų5435.6 Ų35.633%0.33123%0.226SC..Iπ-helixtrans-102-43.8-167.8-52.40000111.6R140 E166R140-T170 WeakPolarHBondContact CD-O 3.46Å; R140-T170 PolarHBondContact NH1-O 2.94Å; E166-T170 WeakPolarHBondContact O-CA 3.33Å; E166-T170 VanDerWaalsContact O-CB 3.26Å; E166-T170 WeakPolarHBondContact O-CB 3.38Å; E166-T170 PolarHBondContact O-N 3.16Å
171F96.6Very high95.3Very high4 Ų434.7 Ų34.72%0.01822%0.219CC..Iπ-helixtrans-95.6-51-173.8-62.9-65.4000112.5V95 L98 R99 R140 V141 M142 E166 I167V95-F171 HydrophobicContact CG2-CE2 3.98Å; L98-F171 HydrophobicContact CB-CD1 3.93Å; L98-F171 HydrophobicContact CB-CD2 3.85Å; L98-F171 HydrophobicContact CB-CE1 3.89Å; L98-F171 HydrophobicContact CB-CE2 3.77Å; L98-F171 HydrophobicContact CB-CG 3.92Å; L98-F171 HydrophobicContact CB-CZ 3.81Å; L98-F171 HydrophobicContact CD1-CB 4.21Å; L98-F171 HydrophobicContact CD1-CD2 3.83Å; L98-F171 HydrophobicContact CD1-CE2 4.43Å; L98-F171 HydrophobicContact CD1-CG 4.03Å; L98-F171 HydrophobicContact CD2-CB 4.28Å; L98-F171 HydrophobicContact CD2-CD1 4.39Å; L98-F171 HydrophobicContact CD2-CG 4.23Å; L98-F171 HydrophobicContact CG-CD2 4.36Å; L98-F171 HydrophobicContact CG-CG 4.29Å; R99-F171 HydrophobicContact CB-CZ 4.41Å; R99-F171 HydrophobicContact CG-CE2 4.25Å; R99-F171 HydrophobicContact CG-CZ 3.71Å; R140-F171 WeakPolarHBondContact CD-O 3.45Å; R140-F171 VanDerWaalsContact CG-O 3.28Å; R140-F171 WeakPolarHBondContact CG-O 3.23Å; V141-F171 HydrophobicContact CB-CD1 4.32Å; V141-F171 CarbonylContact O-C 3.59Å; V141-F171 VanDerWaalsContact O-C 3.26Å; V141-F171 WeakPolarHBondContact O-CA 3.35Å; V141-F171 WeakPolarHBondContact O-CB 3.42Å; M142-F171 WeakPolarHBondContact CG-O 3.37Å; E166-F171 HydrophobicContact CG-CD2 4.25Å; E166-F171 HydrophobicContact CG-CE2 3.79Å; E166-F171 PolarHBondContact O-N 3.4Å; I167-F171 PolarHBondContact O-N 3.15Å
172G97.4Very high95.2Very high0 Ų034.1 Ų34.10%021%0.213CC..  trans85.3169.1-170.300000112.8M142 L143 I167 N199M142-G172 WeakPolarHBondContact CA-O 3.37Å; L143-G172 PolarHBondContact N-O 2.97Å; I167-G172 PolarHBondContact O-N 3.04Å; G172-N199 CarbonylContact C-O 3.26Å; G172-N199 WeakPolarHBondContact CA-O 3.3Å
173M98.7Very high95.1Very high0 Ų028 Ų280%018%0.18CC..EExtended strand (participates in β ladder)trans-134.5141.9-175.6-61.6-176.464.700110.4L143 C145 L149 L150 F153 I167 L168 V175 N199 H201L143-M173 HydrophobicContact CB-CG 4.29Å; L143-M173 HydrophobicContact CD2-CE 4.12Å; L143-M173 CarbonylContact O-C 3.52Å; L143-M173 VanDerWaalsContact O-CA 3.3Å; L143-M173 WeakPolarHBondContact O-CA 3.37Å; C145-M173 VanDerWaalsContact SG-CE 3.53Å; L149-M173 HydrophobicContact CD2-CE 3.95Å; L150-M173 HydrophobicContact CB-CE 4.32Å; L150-M173 HydrophobicContact CD1-CE 3.85Å; L150-M173 HydrophobicContact CD1-SD 3.88Å; F153-M173 HydrophobicContact CE2-SD 3.96Å; F153-M173 HydrophobicContact CZ-CE 4.25Å; F153-M173 HydrophobicContact CZ-SD 3.86Å; I167-M173 HydrophobicContact CG2-CG 3.84Å; I167-M173 HydrophobicContact CG2-SD 3.93Å; L168-M173 HydrophobicContact CD2-CG 4.48Å; L168-M173 HydrophobicContact CD2-SD 3.85Å; M173-V175 HydrophobicContact CB-CG2 3.97Å; M173-V175 HydrophobicContact CE-CG2 4.17Å; M173-N199 PolarHBondContact N-O 3.35Å; M173-H201 PolarHBondContact O-N 2.92Å
174V98.8Very high95.1Very high0 Ų033.1 Ų33.10%020%0.202CC..EExtended strand (participates in β ladder)trans-113.3117.5163.9-170.10000107.6L10 A30 L34 M142 L143 L144 C145 I176 H201 V203L10-V174 HydrophobicContact CD2-CG2 3.78Å; A30-V174 HydrophobicContact CB-CB 4.39Å; A30-V174 HydrophobicContact CB-CG1 3.65Å; L34-V174 HydrophobicContact CD1-CG2 3.81Å; L34-V174 HydrophobicContact CD2-CG2 4.33Å; L34-V174 HydrophobicContact CG-CG2 4.28Å; M142-V174 HydrophobicContact CB-CG2 4.15Å; M142-V174 HydrophobicContact SD-CG2 3.71Å; L143-V174 PolarHBondContact O-N 3.38Å; L144-V174 WeakPolarHBondContact CA-O 3.34Å; L144-V174 HydrophobicContact CD1-CB 4.06Å; L144-V174 HydrophobicContact CD1-CG1 4.19Å; C145-V174 PolarHBondContact N-O 2.68Å; V174-I176 HydrophobicContact CG1-CD1 4.44Å; V174-H201 CarbonylContact C-O 3.54Å; V174-H201 WeakPolarHBondContact CA-O 3.45Å; V174-H201 HydrophobicContact CG1-CB 4.45Å; V174-H201 HydrophobicContact CG2-CB 4.4Å; V174-V203 HydrophobicContact CG1-CG2 3.57Å
175V98.4Very high95Very high0 Ų039.1 Ų39.10%022%0.224CC..EExtended strand (participates in β ladder)trans-116.6111.2-167.7-176.40000109.3C145 A147 L150 M173 P183 V200 H201 I202 V203C145-V175 WeakPolarHBondContact O-CA 3.45Å; A147-V175 HydrophobicContact CB-CG1 4.07Å; L150-V175 HydrophobicContact CB-CG1 4.07Å; L150-V175 HydrophobicContact CB-CG2 4.28Å; L150-V175 HydrophobicContact CD2-CG1 4.14Å; L150-V175 HydrophobicContact CD2-CG2 4.18Å; M173-V175 HydrophobicContact CB-CG2 3.97Å; M173-V175 HydrophobicContact CE-CG2 4.17Å; V175-P183 HydrophobicContact CG1-CB 4.23Å; V175-V200 HydrophobicContact CG2-CG1 4.04Å; V175-H201 PolarHBondContact N-O 3.39Å; V175-I202 WeakPolarHBondContact O-CA 3.28Å; V175-V203 PolarHBondContact O-N 3.33Å
176I97Very high95Very high7 Ų738.5 Ų38.54%0.03622%0.217CC..EExtended strand (participates in β ladder)trans-82.8125.7178.1-48.8-52.8000109.3M26 I29 A30 L144 C145 G146 A147 V174 V203 E205M26-I176 HydrophobicContact CB-CG1 4.03Å; M26-I176 HydrophobicContact CG-CB 4.44Å; M26-I176 HydrophobicContact CG-CG1 3.94Å; M26-I176 HydrophobicContact SD-CG1 4.31Å; I29-I176 HydrophobicContact CD1-CG2 4.35Å; A30-I176 HydrophobicContact CB-CD1 4.33Å; L144-I176 HydrophobicContact CD1-CD1 4.03Å; L144-I176 HydrophobicContact CD1-CG1 3.96Å; C145-I176 PolarHBondContact O-N 3.37Å; G146-I176 CarbonylContact C-O 3.46Å; G146-I176 WeakPolarHBondContact CA-O 3.34Å; A147-I176 PolarHBondContact N-O 3.32Å; V174-I176 HydrophobicContact CG1-CD1 4.44Å; I176-V203 WeakPolarHBondContact CA-O 3.42Å; I176-V203 HydrophobicContact CD1-CB 3.83Å; I176-V203 HydrophobicContact CD1-CG1 4.35Å; I176-V203 HydrophobicContact CD1-CG2 4.36Å; I176-E205 HydrophobicContact CG2-CB 3.85Å
177T94.9Very high95.1Very high26 Ų2637.3 Ų37.316%0.1621%0.213CC..  trans-61.4145.1176.8600000111.4P183 I202 V203 T204 E205T177-P183 HydrophobicContact CG2-CG 3.92Å; T177-I202 HydrophobicContact CG2-CG2 3.9Å; T177-V203 PolarHBondContact N-O 2.99Å; T177-T204 WeakPolarHBondContact OG1-CA 3.15Å; T177-E205 PolarHBondContact OG1-N 3.19Å
178R88.1Confident95.1Very high73 Ų7345.6 Ų45.628%0.27525%0.245SC..  trans-126.3158.7172.7-61.2-168.970135.79.5111.9D148 G180 S181 E210D148-R178 VanDerWaalsContact OD1-CD 3.26Å; D148-R178 WeakPolarHBondContact OD1-CD 3.42Å; D148-R178 IonicContact OD1-NH1 3.32Å; R178-G180 PolarHBondContact O-N 2.91Å; R178-S181 PolarHBondContact N-OG 3.06Å; R178-S181 PolarHBondContact O-N 3.42Å; R178-S181 VanDerWaalsContact O-N 3.15Å; R178-S181 PolarHBondContact O-OG 3.32Å; R178-E210 IonicContact CZ-OE2 3.31Å; R178-E210 IonicContact NE-OE2 3.46Å; R178-E210 IonicContact NH2-OE2 2.74Å; R178-E210 PolarHBondContact NH2-OE2 3.22Å; R178-E210 VanDerWaalsContact NH2-OE2 3.08Å
179S85.6Confident95Very high84 Ų8451 Ų5159%0.58727%0.27SS*.THydrogen-bonded Turntrans-58.7126.2173.4-48.60000110.3E210S179-E210 WeakPolarHBondContact CB-OE1 3.22Å; S179-E210 PolarHBondContact N-OE1 3.15Å; S179-E210 PolarHBondContact OG-OE1 3Å
180G86.1Confident95.1Very high91 Ų9150.4 Ų50.494%0.93826%0.264SS*.THydrogen-bonded Turntrans84.41.7178.900000115.7R178R178-G180 PolarHBondContact O-N 2.91Å
181S88.5Confident95.3Very high25 Ų2554.3 Ų54.318%0.17528%0.283CS..  trans-104.9150.5170.463.30000111A147 E151 R178A147-S181 VanDerWaalsContact CB-OG 3.24Å; A147-S181 WeakPolarHBondContact CB-OG 3.15Å; E151-S181 WeakPolarHBondContact OE1-CB 3.46Å; R178-S181 PolarHBondContact N-OG 3.06Å; R178-S181 PolarHBondContact O-N 3.42Å; R178-S181 VanDerWaalsContact O-N 3.15Å; R178-S181 PolarHBondContact O-OG 3.32Å
182D94.5Very high95.3Very high78 Ų7855.4 Ų55.442%0.41729%0.289SS..  trans-13179.7172.5-172.9-12000109.3E151 F184 R185 Y186E151-D182 PolarHBondContact OE1-N 2.7Å; D182-F184 PolarHBondContact O-N 2.66Å; D182-F184 PolarHBondContact OD1-N 2.86Å; D182-R185 HydrophobicContact CB-CB 4.02Å; D182-R185 PolarHBondContact O-N 2.86Å; D182-R185 WeakPolarHBondContact OD1-CB 3.4Å; D182-R185 PolarHBondContact OD1-N 2.82Å; D182-R185 VanDerWaalsContact OD2-CB 3.28Å; D182-R185 WeakPolarHBondContact OD2-CB 3.19Å; D182-Y186 PolarHBondContact O-N 3.25Å
183P96Very high95.4Very high2 Ų255.4 Ų55.41%0.01329%0.289CS..Hα-helixtrans-64.2-26.5-177.625-33.9000112.5A147 L150 V175 T177 Y186 V187 I202A147-P183 HydrophobicContact CB-CB 3.97Å; A147-P183 HydrophobicContact CB-CG 3.93Å; L150-P183 HydrophobicContact CD2-CB 4.18Å; V175-P183 HydrophobicContact CG1-CB 4.23Å; T177-P183 HydrophobicContact CG2-CG 3.92Å; P183-Y186 PolarHBondContact O-N 3.3Å; P183-V187 VanDerWaalsContact O-CG2 3.25Å; P183-V187 WeakPolarHBondContact O-CG2 3.32Å; P183-V187 PolarHBondContact O-N 3.3Å; P183-I202 HydrophobicContact CB-CD1 4.01Å; P183-I202 HydrophobicContact CB-CG1 4.27Å; P183-I202 HydrophobicContact CB-CG2 4.28Å; P183-I202 HydrophobicContact CG-CD1 4.44Å; P183-I202 HydrophobicContact CG-CG2 3.74Å
184F96.7Very high95.3Very high116 Ų11660.7 Ų60.751%0.50931%0.31SS..Hα-helixtrans-67.5-47.4177.4-69.7-80.8000111D182 Y186 V187 Y188 I202D182-F184 PolarHBondContact O-N 2.66Å; D182-F184 PolarHBondContact OD1-N 2.86Å; F184-Y186 VanDerWaalsContact C-N 3.32Å; F184-V187 PolarHBondContact O-N 3.12Å; F184-Y188 PolarHBondContact O-N 3.46Å; F184-Y188 VanDerWaalsContact O-N 3.15Å; F184-I202 HydrophobicContact CB-CD1 4.38Å; F184-I202 HydrophobicContact CD1-CD1 3.57Å; F184-I202 HydrophobicContact CD2-CD1 4.33Å; F184-I202 HydrophobicContact CD2-CG2 4.08Å; F184-I202 HydrophobicContact CE1-CB 3.92Å; F184-I202 HydrophobicContact CE1-CD1 3.83Å; F184-I202 HydrophobicContact CE1-CG1 4.47Å; F184-I202 HydrophobicContact CE1-CG2 4.03Å; F184-I202 HydrophobicContact CE2-CB 4.29Å; F184-I202 HydrophobicContact CE2-CG2 3.47Å; F184-I202 VanDerWaalsContact CE2-CG2 3.47Å; F184-I202 HydrophobicContact CG-CD1 3.84Å; F184-I202 HydrophobicContact CZ-CB 3.78Å; F184-I202 HydrophobicContact CZ-CD1 4.32Å; F184-I202 HydrophobicContact CZ-CG2 3.44Å; F184-I202 VanDerWaalsContact CZ-CG2 3.44Å
185R97Very high95.3Very high146 Ų14669.1 Ų69.155%0.55134%0.341SS*.Hα-helixtrans-61.8-42.6173.2-179.8176.9179.4167.63.2111.5D182 V187 Y188 E189D182-R185 HydrophobicContact CB-CB 4.02Å; D182-R185 PolarHBondContact O-N 2.86Å; D182-R185 WeakPolarHBondContact OD1-CB 3.4Å; D182-R185 PolarHBondContact OD1-N 2.82Å; D182-R185 VanDerWaalsContact OD2-CB 3.28Å; D182-R185 WeakPolarHBondContact OD2-CB 3.19Å; R185-V187 PolarHBondContact O-N 3.36Å; R185-Y188 WeakPolarHBondContact O-CB 3.47Å; R185-Y188 PolarHBondContact O-N 3.08Å; R185-Y188 VanDerWaalsContact O-N 3.13Å; R185-E189 HydrophobicContact CG-CG 4.26Å; R185-E189 IonicContact CZ-OE1 3.63Å; R185-E189 VanDerWaalsContact CZ-OE1 3.29Å; R185-E189 IonicContact NE-OE1 3.07Å; R185-E189 PolarHBondContact NE-OE1 3.03Å; R185-E189 IonicContact NE-OE2 3.32Å; R185-E189 IonicContact NH2-OE1 3.29Å; R185-E189 PolarHBondContact NH2-OE1 3.17Å; R185-E189 WeakPolarHBondContact O-CG 3.4Å; R185-E189 PolarHBondContact O-N 3.29Å
186Y97.7Very high95.3Very high24 Ų2472 Ų729%0.09435%0.352CS..Hα-helixtrans-59.6-45.7178.3-176.9-97.2000112.4L150 E151 F153 S154 D182 P183 F184 Y188 E189 N190 V193L150-Y186 HydrophobicContact CD1-CD1 4.48Å; L150-Y186 HydrophobicContact CD1-CE1 4.27Å; L150-Y186 HydrophobicContact CD2-CD1 3.85Å; L150-Y186 HydrophobicContact CD2-CE1 4.44Å; L150-Y186 HydrophobicContact CG-CD1 3.68Å; L150-Y186 HydrophobicContact CG-CE1 3.79Å; L150-Y186 VanDerWaalsContact O-CE1 3.22Å; L150-Y186 WeakPolarHBondContact O-CE1 3.19Å; L150-Y186 PolarHBondContact O-OH 3.06Å; E151-Y186 HydrophobicContact CB-CD2 4.25Å; E151-Y186 HydrophobicContact CB-CE2 4.3Å; E151-Y186 HydrophobicContact CG-CD1 4.44Å; E151-Y186 HydrophobicContact CG-CD2 3.85Å; E151-Y186 HydrophobicContact CG-CE2 4.39Å; E151-Y186 HydrophobicContact CG-CG 3.88Å; F153-Y186 WeakPolarHBondContact CB-OH 3.27Å; S154-Y186 PolarHBondContact N-OH 3.09Å; S154-Y186 VanDerWaalsContact OG-CE2 3.25Å; S154-Y186 WeakPolarHBondContact OG-CE2 3.32Å; S154-Y186 PolarHBondContact OG-OH 3.06Å; D182-Y186 PolarHBondContact O-N 3.25Å; P183-Y186 PolarHBondContact O-N 3.3Å; F184-Y186 VanDerWaalsContact C-N 3.32Å; Y186-Y188 VanDerWaalsContact C-N 3.27Å; Y186-Y188 PolarHBondContact O-N 3.49Å; Y186-E189 PolarHBondContact O-N 3.14Å; Y186-N190 HydrophobicContact CE1-CB 4.29Å; Y186-N190 WeakPolarHBondContact O-CB 3.22Å; Y186-N190 PolarHBondContact O-N 3.01Å; Y186-N190 PolarHBondContact OH-ND2 3.4Å; Y186-N190 VanDerWaalsContact OH-ND2 3.14Å; Y186-V193 HydrophobicContact CE1-CG2 4.1Å
187V97.9Very high95.3Very high12 Ų1275.3 Ų75.37%0.07337%0.368CS..Hα-helixtrans-58.8-39.5174.9169.90000111.3L150 P183 F184 R185 V193 Y194 Q197 V200 I202L150-V187 HydrophobicContact CD2-CG2 4.02Å; P183-V187 VanDerWaalsContact O-CG2 3.25Å; P183-V187 WeakPolarHBondContact O-CG2 3.32Å; P183-V187 PolarHBondContact O-N 3.3Å; F184-V187 PolarHBondContact O-N 3.12Å; R185-V187 PolarHBondContact O-N 3.36Å; V187-V193 HydrophobicContact CB-CG1 4.18Å; V187-V193 HydrophobicContact CG1-CG1 4.2Å; V187-V193 HydrophobicContact CG2-CG1 3.68Å; V187-Y194 WeakPolarHBondContact O-CA 3.16Å; V187-Y194 VanDerWaalsContact O-CB 3.31Å; V187-Y194 WeakPolarHBondContact O-CB 3.35Å; V187-Y194 PolarHBondContact O-N 3.18Å; V187-Q197 HydrophobicContact CG1-CB 3.66Å; V187-V200 HydrophobicContact CG2-CG1 4.18Å; V187-I202 HydrophobicContact CG2-CD1 3.91Å
188Y97.7Very high95.4Very high175 Ų17583 Ų8369%0.68640%0.399SS*.Hα-helixtrans-68.2-39.3178.5176.2-105.3000113.2F184 R185 Y186 Y194F184-Y188 PolarHBondContact O-N 3.46Å; F184-Y188 VanDerWaalsContact O-N 3.15Å; R185-Y188 WeakPolarHBondContact O-CB 3.47Å; R185-Y188 PolarHBondContact O-N 3.08Å; R185-Y188 VanDerWaalsContact O-N 3.13Å; Y186-Y188 VanDerWaalsContact C-N 3.27Å; Y186-Y188 PolarHBondContact O-N 3.49Å; Y188-Y194 HydrophobicContact CD2-CE2 4.37Å
189E97.5Very high95.8Very high112 Ų11281.6 Ų81.652%0.52340%0.397SS..Hα-helixtrans-84.9-19.8-174.9-69179166.800113.7R185 Y186R185-E189 HydrophobicContact CG-CG 4.26Å; R185-E189 IonicContact CZ-OE1 3.63Å; R185-E189 VanDerWaalsContact CZ-OE1 3.29Å; R185-E189 IonicContact NE-OE1 3.07Å; R185-E189 PolarHBondContact NE-OE1 3.03Å; R185-E189 IonicContact NE-OE2 3.32Å; R185-E189 IonicContact NH2-OE1 3.29Å; R185-E189 PolarHBondContact NH2-OE1 3.17Å; R185-E189 WeakPolarHBondContact O-CG 3.4Å; R185-E189 PolarHBondContact O-N 3.29Å; Y186-E189 PolarHBondContact O-N 3.14Å
190N97.7Very high96.5Very high29 Ų2978.2 Ų78.216%0.15537%0.373CS..  trans-96.9111.7179.4-174.8-58.8000111.9S154 Y186 L192 V193 Y194S154-N190 PolarHBondContact OG-ND2 3.44Å; Y186-N190 HydrophobicContact CE1-CB 4.29Å; Y186-N190 WeakPolarHBondContact O-CB 3.22Å; Y186-N190 PolarHBondContact O-N 3.01Å; Y186-N190 PolarHBondContact OH-ND2 3.4Å; Y186-N190 VanDerWaalsContact OH-ND2 3.14Å; N190-L192 VanDerWaalsContact C-N 3.3Å; N190-L192 PolarHBondContact O-N 3.37Å; N190-L192 PolarHBondContact OD1-N 2.56Å; N190-V193 HydrophobicContact CB-CB 4.1Å; N190-V193 HydrophobicContact CB-CG2 4.08Å; N190-V193 PolarHBondContact O-N 2.8Å; N190-V193 WeakPolarHBondContact OD1-CG2 3.4Å; N190-V193 PolarHBondContact OD1-N 3.24Å; N190-Y194 VanDerWaalsContact O-CB 3.28Å; N190-Y194 WeakPolarHBondContact O-CB 3.37Å; N190-Y194 PolarHBondContact O-N 3.15Å
191D97.8Very high97Very high137 Ų13775 Ų7573%0.73333%0.333SS*.Hα-helixtrans-54.1-39.6-177.2-72.3-27.1000114.7R195D191-R195 WeakPolarHBondContact O-CB 3.21Å; D191-R195 PolarHBondContact O-N 3.07Å; D191-R195 VanDerWaalsContact O-N 3.12Å
192L97.9Very high97.5Very high27 Ų2774.6 Ų74.614%0.14133%0.329CS..Hα-helixtrans-73-45.1-177.7-178.363.7000110.6M164 L168 N190 R195 Y196M164-L192 HydrophobicContact CB-CD2 3.63Å; M164-L192 HydrophobicContact CE-CD2 4.34Å; L168-L192 HydrophobicContact CD1-CD2 4.21Å; L168-L192 HydrophobicContact CD1-CG 3.87Å; N190-L192 VanDerWaalsContact C-N 3.3Å; N190-L192 PolarHBondContact O-N 3.37Å; N190-L192 PolarHBondContact OD1-N 2.56Å; L192-R195 WeakPolarHBondContact O-CB 3.2Å; L192-R195 PolarHBondContact O-N 2.71Å; L192-Y196 HydrophobicContact CD1-CD2 4.17Å; L192-Y196 HydrophobicContact CD1-CE2 3.84Å; L192-Y196 WeakPolarHBondContact O-CD2 3.38Å; L192-Y196 PolarHBondContact O-N 3.27Å
193V98.2Very high97.7Very high0 Ų071.1 Ų71.10%031%0.311CS..Hα-helixtrans-67.9-42.9178.7-175.40000110.2L150 F153 L168 Y186 V187 N190 R195 Y196 Q197 V200L150-V193 HydrophobicContact CD1-CG1 4.16Å; L150-V193 HydrophobicContact CD1-CG2 4.4Å; F153-V193 HydrophobicContact CD2-CG2 4.15Å; L168-V193 HydrophobicContact CD1-CG2 4.07Å; L168-V193 HydrophobicContact CD2-CG1 4.42Å; Y186-V193 HydrophobicContact CE1-CG2 4.1Å; V187-V193 HydrophobicContact CB-CG1 4.18Å; V187-V193 HydrophobicContact CG1-CG1 4.2Å; V187-V193 HydrophobicContact CG2-CG1 3.68Å; N190-V193 HydrophobicContact CB-CB 4.1Å; N190-V193 HydrophobicContact CB-CG2 4.08Å; N190-V193 PolarHBondContact O-N 2.8Å; N190-V193 WeakPolarHBondContact OD1-CG2 3.4Å; N190-V193 PolarHBondContact OD1-N 3.24Å; V193-R195 VanDerWaalsContact C-N 3.3Å; V193-R195 PolarHBondContact O-N 3.3Å; V193-Y196 CarbonylContact O-C 3.34Å; V193-Y196 PolarHBondContact O-N 3.41Å; V193-Y196 VanDerWaalsContact O-N 3.08Å; V193-Q197 WeakPolarHBondContact O-CA 3.41Å; V193-Q197 PolarHBondContact O-N 3.13Å; V193-V200 HydrophobicContact CG1-CG2 4.18Å
194Y98.2Very high97.6Very high111 Ų11173.3 Ų73.344%0.43532%0.324SS..Hα-helixtrans-56.2-43.9175.8-173.6-103.9000112.2V187 Y188 N190 Y196 Q197V187-Y194 WeakPolarHBondContact O-CA 3.16Å; V187-Y194 VanDerWaalsContact O-CB 3.31Å; V187-Y194 WeakPolarHBondContact O-CB 3.35Å; V187-Y194 PolarHBondContact O-N 3.18Å; Y188-Y194 HydrophobicContact CD2-CE2 4.37Å; N190-Y194 VanDerWaalsContact O-CB 3.28Å; N190-Y194 WeakPolarHBondContact O-CB 3.37Å; N190-Y194 PolarHBondContact O-N 3.15Å; Y194-Y196 PolarHBondContact O-N 3.28Å; Y194-Q197 WeakPolarHBondContact O-CB 3.42Å; Y194-Q197 VanDerWaalsContact O-CG 3.25Å; Y194-Q197 WeakPolarHBondContact O-CG 3.34Å; Y194-Q197 PolarHBondContact O-N 2.91Å; Y194-Q197 PolarHBondContact O-NE2 2.79Å
195R98.4Very high97.4Very high176 Ų17669.2 Ų69.266%0.66431%0.307SS*.Hα-helixtrans-55.5-36.9177.2-179.3-178.3-62.1173.72.8112.6D191 L192 V193D191-R195 WeakPolarHBondContact O-CB 3.21Å; D191-R195 PolarHBondContact O-N 3.07Å; D191-R195 VanDerWaalsContact O-N 3.12Å; L192-R195 WeakPolarHBondContact O-CB 3.2Å; L192-R195 PolarHBondContact O-N 2.71Å; V193-R195 VanDerWaalsContact C-N 3.3Å; V193-R195 PolarHBondContact O-N 3.3Å
196Y98Very high97.1Very high60 Ų6072.5 Ų72.524%0.23532%0.319CS..THydrogen-bonded Turntrans-109.818.1-177.2-63.6-68.5000113.3T165 L168 S169 L192 V193 Y194 K198 N199T165-Y196 HydrophobicContact CG2-CE2 4.14Å; L168-Y196 HydrophobicContact CB-CD2 3.8Å; L168-Y196 HydrophobicContact CB-CG 3.92Å; L168-Y196 HydrophobicContact CD1-CD2 4.4Å; S169-Y196 VanDerWaalsContact CB-CE1 3.47Å; L192-Y196 HydrophobicContact CD1-CD2 4.17Å; L192-Y196 HydrophobicContact CD1-CE2 3.84Å; L192-Y196 WeakPolarHBondContact O-CD2 3.38Å; L192-Y196 PolarHBondContact O-N 3.27Å; V193-Y196 CarbonylContact O-C 3.34Å; V193-Y196 PolarHBondContact O-N 3.41Å; V193-Y196 VanDerWaalsContact O-N 3.08Å; Y194-Y196 PolarHBondContact O-N 3.28Å; Y196-K198 PolarHBondContact O-N 3.3Å; Y196-N199 WeakPolarHBondContact O-CB 3.43Å; Y196-N199 PolarHBondContact O-N 3.09Å
197Q97.9Very high96.8Very high78 Ų7876.3 Ų76.336%0.36434%0.34SS..G310 helixtrans-55.8-25.8-171.966.3-172.6-40.900114.7V187 V193 Y194 N199 V200V187-Q197 HydrophobicContact CG1-CB 3.66Å; V193-Q197 WeakPolarHBondContact O-CA 3.41Å; V193-Q197 PolarHBondContact O-N 3.13Å; Y194-Q197 WeakPolarHBondContact O-CB 3.42Å; Y194-Q197 VanDerWaalsContact O-CG 3.25Å; Y194-Q197 WeakPolarHBondContact O-CG 3.34Å; Y194-Q197 PolarHBondContact O-N 2.91Å; Y194-Q197 PolarHBondContact O-NE2 2.79Å; Q197-N199 PolarHBondContact O-N 2.9Å; Q197-V200 PolarHBondContact O-N 3.09Å
198K96.8Very high96.3Very high186 Ų18681.2 Ų81.281%0.80937%0.372SS*.G310 helixtrans-63.8-22.9175.7-67.1-174.3177.7-177.10113.4Y196Y196-K198 PolarHBondContact O-N 3.3Å
199N96.9Very high95.7Very high44 Ų4474.6 Ų74.624%0.23535%0.349CS..G310 helixtrans-96.55.8176.4-64.4-9.5000112.2L168 S169 G172 M173 Y196 Q197L168-N199 WeakPolarHBondContact O-CB 3.35Å; L168-N199 PolarHBondContact O-ND2 3.05Å; S169-N199 PolarHBondContact O-ND2 3.21Å; G172-N199 CarbonylContact C-O 3.26Å; G172-N199 WeakPolarHBondContact CA-O 3.3Å; M173-N199 PolarHBondContact N-O 3.35Å; Y196-N199 WeakPolarHBondContact O-CB 3.43Å; Y196-N199 PolarHBondContact O-N 3.09Å; Q197-N199 PolarHBondContact O-N 2.9Å
200V98.4Very high95.2Very high13 Ų1373.7 Ų73.78%0.07934%0.344CS..EExtended strand (participates in β ladder)trans-114.499.1179.3-176.90000108.5L150 L168 V175 V187 V193 Q197 I202L150-V200 HydrophobicContact CD2-CG1 4.36Å; L168-V200 HydrophobicContact CD2-CG2 3.55Å; V175-V200 HydrophobicContact CG2-CG1 4.04Å; V187-V200 HydrophobicContact CG2-CG1 4.18Å; V193-V200 HydrophobicContact CG1-CG2 4.18Å; Q197-V200 PolarHBondContact O-N 3.09Å; V200-I202 HydrophobicContact CG1-CG1 4.43Å; V200-I202 PolarHBondContact O-N 2.88Å
201H98.5Very high95Very high23 Ų2374 Ų7411%0.10635%0.346CS..EExtended strand (participates in β ladder)trans-89.4100.4-179-58.1-76.5000109.6Y33 L34 F40 M173 V174 V175Y33-H201 HydrophobicContact CD1-CB 4.46Å; Y33-H201 HydrophobicContact CE1-CB 3.92Å; L34-H201 HydrophobicContact CD2-CB 4.24Å; F40-H201 AromaticContact CE2-NE2 3.99Å; M173-H201 PolarHBondContact O-N 2.92Å; V174-H201 CarbonylContact C-O 3.54Å; V174-H201 WeakPolarHBondContact CA-O 3.45Å; V174-H201 HydrophobicContact CG1-CB 4.45Å; V174-H201 HydrophobicContact CG2-CB 4.4Å; V175-H201 PolarHBondContact N-O 3.39Å
202I98.2Very high94.9Very high17 Ų1769.7 Ų69.79%0.08733%0.327CS..EExtended strand (participates in β ladder)trans-81.2124.6174.7-59.4169.5000108.9V175 T177 P183 F184 V187 V200V175-I202 WeakPolarHBondContact O-CA 3.28Å; T177-I202 HydrophobicContact CG2-CG2 3.9Å; P183-I202 HydrophobicContact CB-CD1 4.01Å; P183-I202 HydrophobicContact CB-CG1 4.27Å; P183-I202 HydrophobicContact CB-CG2 4.28Å; P183-I202 HydrophobicContact CG-CD1 4.44Å; P183-I202 HydrophobicContact CG-CG2 3.74Å; F184-I202 HydrophobicContact CB-CD1 4.38Å; F184-I202 HydrophobicContact CD1-CD1 3.57Å; F184-I202 HydrophobicContact CD2-CD1 4.33Å; F184-I202 HydrophobicContact CD2-CG2 4.08Å; F184-I202 HydrophobicContact CE1-CB 3.92Å; F184-I202 HydrophobicContact CE1-CD1 3.83Å; F184-I202 HydrophobicContact CE1-CG1 4.47Å; F184-I202 HydrophobicContact CE1-CG2 4.03Å; F184-I202 HydrophobicContact CE2-CB 4.29Å; F184-I202 HydrophobicContact CE2-CG2 3.47Å; F184-I202 VanDerWaalsContact CE2-CG2 3.47Å; F184-I202 HydrophobicContact CG-CD1 3.84Å; F184-I202 HydrophobicContact CZ-CB 3.78Å; F184-I202 HydrophobicContact CZ-CD1 4.32Å; F184-I202 HydrophobicContact CZ-CG2 3.44Å; F184-I202 VanDerWaalsContact CZ-CG2 3.44Å; V187-I202 HydrophobicContact CG2-CD1 3.91Å; V200-I202 HydrophobicContact CG1-CG1 4.43Å; V200-I202 PolarHBondContact O-N 2.88Å
203V97.7Very high94.8Very high5 Ų569.2 Ų69.23%0.0333%0.326CS..EExtended strand (participates in β ladder)trans-119.5118.9-177.9-169.90000109.7I29 Y33 V174 V175 I176 T177 E205I29-V203 HydrophobicContact CG2-CG1 3.44Å; I29-V203 VanDerWaalsContact CG2-CG1 3.44Å; Y33-V203 HydrophobicContact CD1-CG2 3.65Å; Y33-V203 HydrophobicContact CD2-CG1 4.05Å; Y33-V203 HydrophobicContact CD2-CG2 4.06Å; Y33-V203 HydrophobicContact CE1-CG2 4.22Å; Y33-V203 HydrophobicContact CG-CB 4.38Å; Y33-V203 HydrophobicContact CG-CG1 3.99Å; Y33-V203 HydrophobicContact CG-CG2 3.57Å; V174-V203 HydrophobicContact CG1-CG2 3.57Å; V175-V203 PolarHBondContact O-N 3.33Å; I176-V203 WeakPolarHBondContact CA-O 3.42Å; I176-V203 HydrophobicContact CD1-CB 3.83Å; I176-V203 HydrophobicContact CD1-CG1 4.35Å; I176-V203 HydrophobicContact CD1-CG2 4.36Å; T177-V203 PolarHBondContact N-O 2.99Å; V203-E205 PolarHBondContact O-N 3.23Å
204T94.7Very high94.7Very high49 Ų4972.3 Ų72.330%0.30135%0.345SS..  trans-76.5118.7179.1-54.50000110.6T177 W206T177-T204 WeakPolarHBondContact OG1-CA 3.15Å; T204-W206 HydrophobicContact CG2-CD2 3.81Å; T204-W206 HydrophobicContact CG2-CE3 4.07Å; T204-W206 HydrophobicContact CG2-CG 4.37Å; T204-W206 HydrophobicContact CG2-CH2 4.08Å; T204-W206 HydrophobicContact CG2-CZ2 3.8Å; T204-W206 HydrophobicContact CG2-CZ3 4.2Å
205E92Very high94.6Very high29 Ų2968.5 Ų68.514%0.13634%0.336CS..  trans-86.8111.3164.4173.957.7-7400108.8R25 I29 I176 T177 V203 I207R25-E205 IonicContact CZ-OE2 3.66Å; R25-E205 IonicContact NE-OE2 2.66Å; R25-E205 PolarHBondContact NE-OE2 3.04Å; R25-E205 IonicContact NH2-OE1 3.47Å; R25-E205 PolarHBondContact NH2-OE1 3.3Å; R25-E205 IonicContact NH2-OE2 3.95Å; R25-E205 PolarHBondContact NH2-OE2 2.71Å; I29-E205 HydrophobicContact CD1-CB 4.03Å; I29-E205 HydrophobicContact CD1-CG 4.05Å; I29-E205 WeakPolarHBondContact CD1-OE2 3.35Å; I176-E205 HydrophobicContact CG2-CB 3.85Å; T177-E205 PolarHBondContact OG1-N 3.19Å; V203-E205 PolarHBondContact O-N 3.23Å; E205-I207 WeakPolarHBondContact CG-O 3.48Å; E205-I207 WeakPolarHBondContact OE1-CB 3.32Å; E205-I207 PolarHBondContact OE1-N 3.02Å
206W91.3Very high94.5Very high215 Ų21560.2 Ų60.281%0.81431%0.305SS*.  trans-80.7-19.8-178.7-61.6101000112.8T204 P208T204-W206 HydrophobicContact CG2-CD2 3.81Å; T204-W206 HydrophobicContact CG2-CE3 4.07Å; T204-W206 HydrophobicContact CG2-CG 4.37Å; T204-W206 HydrophobicContact CG2-CH2 4.08Å; T204-W206 HydrophobicContact CG2-CZ2 3.8Å; T204-W206 HydrophobicContact CG2-CZ3 4.2Å; W206-P208 WeakPolarHBondContact O-CD 3.46Å
207I91Very high94.5Very high104 Ų10457.8 Ų57.853%0.53330%0.295SS..SBendtrans-94.5110.5179.1-57.6174.3000108.5E205 N209E205-I207 WeakPolarHBondContact CG-O 3.48Å; E205-I207 WeakPolarHBondContact OE1-CB 3.32Å; E205-I207 PolarHBondContact OE1-N 3.02Å; I207-N209 PolarHBondContact O-N 3.32Å; I207-N209 VanDerWaalsContact O-N 3.08Å
208P86.8Confident94.4Very high115 Ų11559.1 Ų59.175%0.74730%0.297SS*.  trans-57.3119.3179.4-24.334.6000111.4W206W206-P208 WeakPolarHBondContact O-CD 3.46Å
209N85Confident94.4Very high36 Ų3651.3 Ų51.319%0.19327%0.267CS..  trans-140.597.4-178.9-172.7-13.3000111.2L22 I207 I211L22-N209 HydrophobicContact CD1-CB 4.03Å; I207-N209 PolarHBondContact O-N 3.32Å; I207-N209 VanDerWaalsContact O-N 3.08Å; N209-I211 WeakPolarHBondContact OD1-CB 3.32Å; N209-I211 WeakPolarHBondContact OD1-CD1 3.45Å; N209-I211 WeakPolarHBondContact OD1-CG1 3.38Å; N209-I211 PolarHBondContact OD1-N 3.31Å
210E88.7Confident94.4Very high93 Ų9350.6 Ų50.644%0.43526%0.263SS..  trans-103.326.1-177.7-62.7-57.2155.500113.4R178 S179 S212R178-E210 IonicContact CZ-OE2 3.31Å; R178-E210 IonicContact NE-OE2 3.46Å; R178-E210 IonicContact NH2-OE2 2.74Å; R178-E210 PolarHBondContact NH2-OE2 3.22Å; R178-E210 VanDerWaalsContact NH2-OE2 3.08Å; S179-E210 WeakPolarHBondContact CB-OE1 3.22Å; S179-E210 PolarHBondContact N-OE1 3.15Å; S179-E210 PolarHBondContact OG-OE1 3Å; E210-S212 PolarHBondContact O-N 3.08Å
211I93.6Very high94.3Very high36 Ų3653.1 Ų53.119%0.18527%0.271CS..  trans-63.7122.8176.9-62.1170.8000109.3T20 L22 N209 I216 L229T20-I211 HydrophobicContact CG2-CG2 4.13Å; L22-I211 HydrophobicContact CB-CB 4.18Å; L22-I211 WeakPolarHBondContact CD2-O 3.49Å; N209-I211 WeakPolarHBondContact OD1-CB 3.32Å; N209-I211 WeakPolarHBondContact OD1-CD1 3.45Å; N209-I211 WeakPolarHBondContact OD1-CG1 3.38Å; N209-I211 PolarHBondContact OD1-N 3.31Å; I211-I216 HydrophobicContact CG2-CD1 3.78Å; I211-L229 HydrophobicContact CD1-CD2 3.87Å; I211-L229 HydrophobicContact CG1-CD2 4.09Å; I211-L229 HydrophobicContact CG2-CB 4.33Å
212S94.3Very high94.2Very high47 Ų4760.7 Ų60.733%0.32930%0.299SS..  trans-126.3143.9174.467.80000111.7E210 T214 A215 I216E210-S212 PolarHBondContact O-N 3.08Å; S212-T214 PolarHBondContact O-N 3.06Å; S212-A215 PolarHBondContact O-N 3.05Å; S212-A215 WeakPolarHBondContact OG-CB 3.31Å; S212-A215 PolarHBondContact OG-N 3.38Å; S212-I216 PolarHBondContact O-N 2.76Å
213S96.7Very high94Very high17 Ų1769.5 Ų69.512%0.11934%0.337CS..Hα-helixtrans-58.2-32.4175.8-50.40000112N17 P18 I216 R217N17-S213 WeakPolarHBondContact O-CB 3.26Å; P18-S213 WeakPolarHBondContact O-CB 3.41Å; P18-S213 PolarHBondContact O-OG 3.34Å; S213-I216 PolarHBondContact O-N 2.93Å; S213-R217 WeakPolarHBondContact O-CG 3.17Å; S213-R217 PolarHBondContact O-N 3.34Å; S213-R217 PolarHBondContact O-NH1 3.32Å
214T95.5Very high94Very high65 Ų6571.6 Ų71.640%0.39935%0.354SS..Hα-helixtrans-65.7-40.9176.1-61.60000112.1S212 R217 R218S212-T214 PolarHBondContact O-N 3.06Å; T214-R217 PolarHBondContact OG1-NH2 2.85Å; T214-R218 WeakPolarHBondContact O-CB 3.32Å; T214-R218 PolarHBondContact O-N 3.44Å; T214-R218 VanDerWaalsContact O-N 3.09Å
215A96.3Very high94.1Very high31 Ų3174 Ų7426%0.25637%0.373SS..Hα-helixtrans-66-39.8174.200000111.6S212 R218 A219S212-A215 PolarHBondContact O-N 3.05Å; S212-A215 WeakPolarHBondContact OG-CB 3.31Å; S212-A215 PolarHBondContact OG-N 3.38Å; A215-R218 PolarHBondContact O-N 2.99Å; A215-A219 WeakPolarHBondContact O-CB 3.28Å; A215-A219 PolarHBondContact O-N 3.42Å
216I97.4Very high94.4Very high1 Ų172.7 Ų72.71%0.00537%0.367CS..Hα-helixtrans-61.9-50.6176-70.5163.7000111.2P18 T20 I211 S212 S213 R218 A219 L220 V226 L229 V230P18-I216 HydrophobicContact CG-CG2 3.74Å; T20-I216 HydrophobicContact CG2-CD1 3.32Å; I211-I216 HydrophobicContact CG2-CD1 3.78Å; S212-I216 PolarHBondContact O-N 2.76Å; S213-I216 PolarHBondContact O-N 2.93Å; I216-R218 VanDerWaalsContact C-N 3.25Å; I216-R218 PolarHBondContact O-N 3Å; I216-A219 PolarHBondContact O-N 3.36Å; I216-A219 VanDerWaalsContact O-N 3.09Å; I216-L220 HydrophobicContact CG2-CD1 3.98Å; I216-L220 HydrophobicContact CG2-CG 4.47Å; I216-L220 WeakPolarHBondContact O-CG 3.49Å; I216-L220 PolarHBondContact O-N 3.22Å; I216-V226 HydrophobicContact CG2-CB 4.23Å; I216-V226 HydrophobicContact CG2-CG1 4.11Å; I216-V226 HydrophobicContact CG2-CG2 4.29Å; I216-L229 HydrophobicContact CD1-CB 4.08Å; I216-L229 HydrophobicContact CG1-CB 4.19Å; I216-L229 HydrophobicContact CG1-CD1 4.24Å; I216-V230 HydrophobicContact CD1-CG1 3.81Å; I216-V230 HydrophobicContact CG2-CG1 4.36Å
217R97.2Very high94.7Very high9 Ų968.5 Ų68.53%0.03435%0.351CS..Hα-helixtrans-57.1-40.6176.1-68.6-165.1-54.9-71-3.3111.6N17 S213 T214 L220 R221 Y244N17-R217 WeakPolarHBondContact O-CD 3.33Å; N17-R217 PolarHBondContact O-NH1 3.24Å; S213-R217 WeakPolarHBondContact O-CG 3.17Å; S213-R217 PolarHBondContact O-N 3.34Å; S213-R217 PolarHBondContact O-NH1 3.32Å; T214-R217 PolarHBondContact OG1-NH2 2.85Å; R217-L220 PolarHBondContact O-N 2.87Å; R217-R221 WeakPolarHBondContact O-CG 3.1Å; R217-R221 PolarHBondContact O-N 2.88Å; R217-R221 VanDerWaalsContact O-N 3.09Å; R217-Y244 HydrophobicContact CB-CD1 4.45Å; R217-Y244 VanDerWaalsContact CD-CE1 3.43Å; R217-Y244 HydrophobicContact CG-CD1 3.54Å; R217-Y244 HydrophobicContact CG-CD2 4.47Å; R217-Y244 HydrophobicContact CG-CE1 3.85Å; R217-Y244 HydrophobicContact CG-CG 3.86Å
218R96.4Very high94.9Very high106 Ų10671.8 Ų71.840%0.436%0.358SS..Hα-helixtrans-65.1-40.4176-179.8172.762.1-127.6-0.6112.7T214 A215 I216 R222T214-R218 WeakPolarHBondContact O-CB 3.32Å; T214-R218 PolarHBondContact O-N 3.44Å; T214-R218 VanDerWaalsContact O-N 3.09Å; A215-R218 PolarHBondContact O-N 2.99Å; I216-R218 VanDerWaalsContact C-N 3.25Å; I216-R218 PolarHBondContact O-N 3Å; R218-R222 VanDerWaalsContact O-CG 3.28Å; R218-R222 WeakPolarHBondContact O-CG 3.47Å; R218-R222 PolarHBondContact O-N 3.36Å
219A96.9Very high95.5Very high22 Ų2269.2 Ų69.218%0.18234%0.338CS..Hα-helixtrans-65.3-44.1176.600000111.5A215 I216 R221 R222 K223 A224 V226A215-A219 WeakPolarHBondContact O-CB 3.28Å; A215-A219 PolarHBondContact O-N 3.42Å; I216-A219 PolarHBondContact O-N 3.36Å; I216-A219 VanDerWaalsContact O-N 3.09Å; A219-R221 PolarHBondContact O-N 3.09Å; A219-R222 CarbonylContact O-C 3.58Å; A219-R222 WeakPolarHBondContact O-CA 3.44Å; A219-R222 WeakPolarHBondContact O-CB 3.25Å; A219-R222 PolarHBondContact O-N 2.98Å; A219-K223 PolarHBondContact O-N 2.92Å; A219-A224 HydrophobicContact CB-CB 4.21Å; A219-A224 PolarHBondContact O-N 2.73Å; A219-V226 HydrophobicContact CB-CG1 3.55Å
220L96.7Very high96.1Very high30 Ų3067.6 Ų67.616%0.15733%0.329CS..Hα-helixtrans-57.9-46.3175.4-71.9169.4000112.3I216 R217 R222 K223 V226 I238 Y244I216-L220 HydrophobicContact CG2-CD1 3.98Å; I216-L220 HydrophobicContact CG2-CG 4.47Å; I216-L220 WeakPolarHBondContact O-CG 3.49Å; I216-L220 PolarHBondContact O-N 3.22Å; R217-L220 PolarHBondContact O-N 2.87Å; L220-R222 PolarHBondContact O-N 3.34Å; L220-K223 WeakPolarHBondContact O-CA 3.22Å; L220-K223 PolarHBondContact O-N 3.17Å; L220-V226 HydrophobicContact CD1-CG2 4.5Å; L220-V226 HydrophobicContact CD2-CG1 4.24Å; L220-V226 HydrophobicContact CD2-CG2 3.65Å; L220-V226 HydrophobicContact CG-CG1 4.03Å; L220-V226 HydrophobicContact CG-CG2 4.07Å; L220-I238 HydrophobicContact CD1-CD1 4.37Å; L220-I238 HydrophobicContact CD1-CG2 3.96Å; L220-I238 HydrophobicContact CD2-CG2 4.36Å; L220-Y244 HydrophobicContact CD1-CD2 3.58Å; L220-Y244 HydrophobicContact CD1-CE2 4.48Å; L220-Y244 HydrophobicContact CD1-CG 4.14Å
221R95.8Very high96.5Very high65 Ų6564.6 Ų64.625%0.24532%0.318CS..Hα-helixtrans-60.3-31.7174.3-71.2-174.7-63.6-119.10.5113.5D58 R217 A219 K223 Y244 S247D58-R221 IonicContact OD2-CZ 2.91Å; D58-R221 IonicContact OD2-NH1 2.94Å; D58-R221 PolarHBondContact OD2-NH1 2.76Å; R217-R221 WeakPolarHBondContact O-CG 3.1Å; R217-R221 PolarHBondContact O-N 2.88Å; R217-R221 VanDerWaalsContact O-N 3.09Å; A219-R221 PolarHBondContact O-N 3.09Å; R221-K223 PolarHBondContact O-N 3.26Å; R221-Y244 WeakPolarHBondContact CG-O 3.45Å; R221-S247 VanDerWaalsContact CD-CB 3.45Å; R221-S247 WeakPolarHBondContact CD-O 3.38Å; R221-S247 WeakPolarHBondContact CD-OG 3.31Å; R221-S247 PolarHBondContact NH1-OG 3.49Å
222R95.6Very high96.7Very high182 Ų18266.8 Ų66.869%0.68733%0.33SS*.THydrogen-bonded Turntrans-83.86.2175.7-67.4172.1179.3-177.3-3.9113R218 A219 L220 A224R218-R222 VanDerWaalsContact O-CG 3.28Å; R218-R222 WeakPolarHBondContact O-CG 3.47Å; R218-R222 PolarHBondContact O-N 3.36Å; A219-R222 CarbonylContact O-C 3.58Å; A219-R222 WeakPolarHBondContact O-CA 3.44Å; A219-R222 WeakPolarHBondContact O-CB 3.25Å; A219-R222 PolarHBondContact O-N 2.98Å; L220-R222 PolarHBondContact O-N 3.34Å; R222-A224 PolarHBondContact O-N 3.43Å; R222-A224 VanDerWaalsContact O-N 3.16Å
223K95.3Very high96.9Very high203 Ų20366 Ų6688%0.88333%0.327SS*.THydrogen-bonded Turntrans55.128.6-175.5-53.9179.8180179.50112.8A219 L220 R221A219-K223 PolarHBondContact O-N 2.92Å; L220-K223 WeakPolarHBondContact O-CA 3.22Å; L220-K223 PolarHBondContact O-N 3.17Å; R221-K223 PolarHBondContact O-N 3.26Å
224A96.8Very high97Very high48 Ų4865.2 Ų65.240%0.39732%0.321SS..  trans-88.8146.9174.600000109.9A219 R222 V226A219-A224 HydrophobicContact CB-CB 4.21Å; A219-A224 PolarHBondContact O-N 2.73Å; R222-A224 PolarHBondContact O-N 3.43Å; R222-A224 VanDerWaalsContact O-N 3.16Å; A224-V226 PolarHBondContact O-N 3.04Å
225S97.1Very high97.1Very high99 Ų9962.6 Ų62.669%0.69230%0.304SS*.  trans-63.6136.2176.3-177.60000111R227S225-R227 PolarHBondContact OG-N 3.45Å
226V97.7Very high97.2Very high2 Ų267.3 Ų67.31%0.01232%0.321CS..  trans-11811.5169.8-57.70000111.9I216 A219 L220 A224 Y228 L229 V230 L235I216-V226 HydrophobicContact CG2-CB 4.23Å; I216-V226 HydrophobicContact CG2-CG1 4.11Å; I216-V226 HydrophobicContact CG2-CG2 4.29Å; A219-V226 HydrophobicContact CB-CG1 3.55Å; L220-V226 HydrophobicContact CD1-CG2 4.5Å; L220-V226 HydrophobicContact CD2-CG1 4.24Å; L220-V226 HydrophobicContact CD2-CG2 3.65Å; L220-V226 HydrophobicContact CG-CG1 4.03Å; L220-V226 HydrophobicContact CG-CG2 4.07Å; A224-V226 PolarHBondContact O-N 3.04Å; V226-Y228 PolarHBondContact O-N 3.5Å; V226-L229 HydrophobicContact CB-CD1 4.28Å; V226-L229 WeakPolarHBondContact O-CB 3.41Å; V226-L229 PolarHBondContact O-N 2.93Å; V226-V230 HydrophobicContact CG2-CG2 4.42Å; V226-L235 HydrophobicContact CG2-CD1 3.8Å
227R97.7Very high97.3Very high127 Ų12769.4 Ų69.448%0.47933%0.329SS..BIsolated β-bridgetrans-55137.8175-174.7174.8-72.91550.5109.3S225 L229 L235S225-R227 PolarHBondContact OG-N 3.45Å; R227-L229 PolarHBondContact O-N 3.46Å; R227-L235 HydrophobicContact CB-CD2 3.96Å; R227-L235 HydrophobicContact CG-CD2 4.4Å
228Y96.1Very high97.3Very high173 Ų17369.1 Ų69.168%0.67833%0.329SS*.THydrogen-bonded Turntrans67.510.8-174.1-38.1-55.3000115.7I21 V226I21-Y228 VanDerWaalsContact CD1-O 3.3Å; I21-Y228 WeakPolarHBondContact CD1-O 3.21Å; V226-Y228 PolarHBondContact O-N 3.5Å
229L97.8Very high97.4Very high62 Ų6270 Ų7033%0.32534%0.337SS..THydrogen-bonded Turntrans-102.4-21.2162.7-51.9-178.5000111.9I21 I211 I216 V226 R227I21-L229 PolarHBondContact N-O 3.32Å; I211-L229 HydrophobicContact CD1-CD2 3.87Å; I211-L229 HydrophobicContact CG1-CD2 4.09Å; I211-L229 HydrophobicContact CG2-CB 4.33Å; I216-L229 HydrophobicContact CD1-CB 4.08Å; I216-L229 HydrophobicContact CG1-CB 4.19Å; I216-L229 HydrophobicContact CG1-CD1 4.24Å; V226-L229 HydrophobicContact CB-CD1 4.28Å; V226-L229 WeakPolarHBondContact O-CB 3.41Å; V226-L229 PolarHBondContact O-N 2.93Å; R227-L229 PolarHBondContact O-N 3.46Å
230V98.2Very high97.4Very high2 Ų272.9 Ų72.91%0.01236%0.361CS..BIsolated β-bridgetrans-130.4165172.6-58.30000108.3P18 P19 I216 V226 V234 L235P18-V230 HydrophobicContact CG-CG1 4.24Å; P19-V230 WeakPolarHBondContact O-CG1 3.24Å; I216-V230 HydrophobicContact CD1-CG1 3.81Å; I216-V230 HydrophobicContact CG2-CG1 4.36Å; V226-V230 HydrophobicContact CG2-CG2 4.42Å; V230-V234 HydrophobicContact CB-CB 4.32Å; V230-V234 HydrophobicContact CB-CG1 4.05Å; V230-V234 HydrophobicContact CG1-CG1 4.48Å; V230-V234 HydrophobicContact CG2-CG1 4.31Å; V230-L235 HydrophobicContact CG2-CB 3.97Å
231S97.6Very high97.5Very high30 Ų3074.6 Ų74.621%0.2137%0.37CS..  trans-67.2152.3172.266.30000110.9A233 V234 L235S231-A233 VanDerWaalsContact C-N 3.26Å; S231-A233 PolarHBondContact O-N 3.16Å; S231-V234 WeakPolarHBondContact O-CB 3.4Å; S231-V234 PolarHBondContact O-N 2.74Å; S231-V234 WeakPolarHBondContact OG-CG2 3.42Å; S231-V234 PolarHBondContact OG-N 2.94Å; S231-L235 PolarHBondContact O-N 2.94Å
232D98.1Very high97.5Very high82 Ų8279.1 Ų79.144%0.43939%0.392SS..Hα-helixtrans-59-40.7179.3-69.5-29.2000111.4V234 L235 E236D232-V234 VanDerWaalsContact C-N 3.3Å; D232-V234 PolarHBondContact O-N 2.98Å; D232-L235 WeakPolarHBondContact O-CB 3.48Å; D232-L235 PolarHBondContact O-N 2.99Å; D232-L235 VanDerWaalsContact O-N 3.07Å; D232-E236 WeakPolarHBondContact O-CG 3.1Å; D232-E236 PolarHBondContact O-N 2.96Å
233A98.3Very high97.5Very high30 Ų3071.4 Ų71.425%0.24836%0.364CS..Hα-helixtrans-58.8-37.817500000113.1L71 S231 Y237L71-A233 HydrophobicContact CB-CB 4.02Å; L71-A233 HydrophobicContact CD2-CB 4.09Å; S231-A233 VanDerWaalsContact C-N 3.26Å; S231-A233 PolarHBondContact O-N 3.16Å; A233-Y237 WeakPolarHBondContact O-CB 3.48Å; A233-Y237 PolarHBondContact O-N 3.17Å; A233-Y237 VanDerWaalsContact O-N 3.12Å
234V98.6Very high97.5Very high0 Ų062.8 Ų62.80%033%0.326CS..Hα-helixtrans-70.5-40.1174.6169.40000111.1P18 P19 M68 L71 A72 V230 S231 D232 Y237 I238P18-V234 HydrophobicContact CB-CG1 4.23Å; P19-V234 HydrophobicContact CG-CG1 4.44Å; P19-V234 HydrophobicContact CG-CG2 4.25Å; M68-V234 HydrophobicContact CB-CG1 4.28Å; M68-V234 HydrophobicContact CB-CG2 4.33Å; M68-V234 HydrophobicContact CG-CG1 4.19Å; M68-V234 WeakPolarHBondContact O-CG2 3.21Å; M68-V234 HydrophobicContact SD-CG1 4.29Å; L71-V234 HydrophobicContact CB-CG2 3.92Å; A72-V234 HydrophobicContact CB-CG2 3.95Å; V230-V234 HydrophobicContact CB-CB 4.32Å; V230-V234 HydrophobicContact CB-CG1 4.05Å; V230-V234 HydrophobicContact CG1-CG1 4.48Å; V230-V234 HydrophobicContact CG2-CG1 4.31Å; S231-V234 WeakPolarHBondContact O-CB 3.4Å; S231-V234 PolarHBondContact O-N 2.74Å; S231-V234 WeakPolarHBondContact OG-CG2 3.42Å; S231-V234 PolarHBondContact OG-N 2.94Å; D232-V234 VanDerWaalsContact C-N 3.3Å; D232-V234 PolarHBondContact O-N 2.98Å; V234-Y237 PolarHBondContact O-N 3.13Å; V234-I238 HydrophobicContact CG1-CD1 3.84Å; V234-I238 HydrophobicContact CG1-CG1 4.42Å; V234-I238 VanDerWaalsContact O-CG1 3.25Å; V234-I238 WeakPolarHBondContact O-CG1 3.4Å; V234-I238 PolarHBondContact O-N 3.12Å
235L98.3Very high96.9Very high10 Ų1064.1 Ų64.15%0.05233%0.329CS..Hα-helixtrans-62.3-47.5177.2179.556.8000111.4V226 R227 V230 S231 D232 Y237 I238 E239V226-L235 HydrophobicContact CG2-CD1 3.8Å; R227-L235 HydrophobicContact CB-CD2 3.96Å; R227-L235 HydrophobicContact CG-CD2 4.4Å; V230-L235 HydrophobicContact CG2-CB 3.97Å; S231-L235 PolarHBondContact O-N 2.94Å; D232-L235 WeakPolarHBondContact O-CB 3.48Å; D232-L235 PolarHBondContact O-N 2.99Å; D232-L235 VanDerWaalsContact O-N 3.07Å; L235-Y237 VanDerWaalsContact C-N 3.3Å; L235-Y237 PolarHBondContact O-N 3.5Å; L235-I238 WeakPolarHBondContact O-CB 3.45Å; L235-I238 PolarHBondContact O-N 3.39Å; L235-E239 HydrophobicContact CD1-CG 4.38Å; L235-E239 WeakPolarHBondContact O-CG 3.48Å; L235-E239 PolarHBondContact O-N 3.1Å
236E98.3Very high95.9Very high130 Ų13066.4 Ų66.461%0.60733%0.334SS*.Hα-helixtrans-57.4-43.4175.3-72172.7-172.100111.5D232 I238 E239 A240D232-E236 WeakPolarHBondContact O-CG 3.1Å; D232-E236 PolarHBondContact O-N 2.96Å; E236-I238 PolarHBondContact O-N 3.31Å; E236-E239 PolarHBondContact O-N 3.5Å; E236-A240 VanDerWaalsContact O-CB 3.31Å; E236-A240 WeakPolarHBondContact O-CB 3.44Å; E236-A240 PolarHBondContact O-N 3Å
237Y98.6Very high93.9Very high45 Ų4572.6 Ų72.618%0.17638%0.377CS..Hα-helixtrans-62.6-43.2176.4-173.4-86.7000112.6H64 E67 M68 L71 A233 V234 L235 E239 N241 L243H64-Y237 HydrophobicContact CB-CE1 4.18Å; H64-Y237 AromaticContact ND1-CE1 3.69Å; H64-Y237 AromaticContact ND1-CZ 3.72Å; H64-Y237 PolarHBondContact ND1-OH 3.11Å; E67-Y237 HydrophobicContact CB-CE2 3.9Å; E67-Y237 HydrophobicContact CG-CD2 3.98Å; E67-Y237 HydrophobicContact CG-CE2 3.4Å; E67-Y237 VanDerWaalsContact CG-CE2 3.4Å; M68-Y237 HydrophobicContact CG-CD1 3.51Å; M68-Y237 HydrophobicContact CG-CE1 3.97Å; M68-Y237 HydrophobicContact CG-CG 4.28Å; M68-Y237 HydrophobicContact SD-CD1 4.3Å; L71-Y237 HydrophobicContact CD1-CD2 3.79Å; L71-Y237 HydrophobicContact CD1-CG 3.9Å; A233-Y237 WeakPolarHBondContact O-CB 3.48Å; A233-Y237 PolarHBondContact O-N 3.17Å; A233-Y237 VanDerWaalsContact O-N 3.12Å; V234-Y237 PolarHBondContact O-N 3.13Å; L235-Y237 VanDerWaalsContact C-N 3.3Å; L235-Y237 PolarHBondContact O-N 3.5Å; Y237-E239 VanDerWaalsContact C-N 3.34Å; Y237-E239 PolarHBondContact O-N 3.05Å; Y237-N241 HydrophobicContact CE1-CB 4.48Å; Y237-N241 WeakPolarHBondContact CE2-ND2 3.42Å; Y237-N241 WeakPolarHBondContact O-CB 3.44Å; Y237-N241 PolarHBondContact O-N 3.35Å; Y237-N241 PolarHBondContact O-ND2 3.07Å; Y237-L243 HydrophobicContact CD1-CD1 4.18Å; Y237-L243 HydrophobicContact CE1-CD1 3.98Å
238I98.2Very high93.7Very high4 Ų469.9 Ų69.92%0.02137%0.372CS..Hα-helixtrans-60-45.7177.1-73.9168.3000110.7P18 M68 L220 V234 L235 E236 K242 L243 Y244P18-I238 HydrophobicContact CB-CD1 3.86Å; P18-I238 HydrophobicContact CG-CD1 3.97Å; M68-I238 HydrophobicContact SD-CD1 4.13Å; M68-I238 HydrophobicContact SD-CG1 3.69Å; L220-I238 HydrophobicContact CD1-CD1 4.37Å; L220-I238 HydrophobicContact CD1-CG2 3.96Å; L220-I238 HydrophobicContact CD2-CG2 4.36Å; V234-I238 HydrophobicContact CG1-CD1 3.84Å; V234-I238 HydrophobicContact CG1-CG1 4.42Å; V234-I238 VanDerWaalsContact O-CG1 3.25Å; V234-I238 WeakPolarHBondContact O-CG1 3.4Å; V234-I238 PolarHBondContact O-N 3.12Å; L235-I238 WeakPolarHBondContact O-CB 3.45Å; L235-I238 PolarHBondContact O-N 3.39Å; E236-I238 PolarHBondContact O-N 3.31Å; I238-K242 WeakPolarHBondContact O-CA 3.43Å; I238-K242 PolarHBondContact O-N 3.05Å; I238-L243 HydrophobicContact CG2-CB 4.27Å; I238-L243 PolarHBondContact O-N 3.32Å; I238-Y244 HydrophobicContact CD1-CD2 4.24Å; I238-Y244 HydrophobicContact CD1-CE2 3.86Å; I238-Y244 HydrophobicContact CG1-CD2 4.26Å; I238-Y244 HydrophobicContact CG1-CE2 3.88Å; I238-Y244 HydrophobicContact CG2-CD2 3.96Å; I238-Y244 HydrophobicContact CG2-CE2 4.43Å
239E96.9Very high93.6Very high124 Ų12464.5 Ų64.558%0.57936%0.356SS*.Hα-helixtrans-66-48-179.9-70.9177178.500111.6L235 E236 Y237 N241 K242L235-E239 HydrophobicContact CD1-CG 4.38Å; L235-E239 WeakPolarHBondContact O-CG 3.48Å; L235-E239 PolarHBondContact O-N 3.1Å; E236-E239 PolarHBondContact O-N 3.5Å; Y237-E239 VanDerWaalsContact C-N 3.34Å; Y237-E239 PolarHBondContact O-N 3.05Å; E239-N241 VanDerWaalsContact C-N 3.28Å; E239-N241 PolarHBondContact O-N 2.86Å; E239-K242 PolarHBondContact O-N 2.88Å; E239-K242 VanDerWaalsContact O-N 3.14Å
240A98Very high93.3Very high82 Ų8264.6 Ų64.668%0.67836%0.358SS*.Hα-helixtrans-59.8-38179.300000112.5E236E236-A240 VanDerWaalsContact O-CB 3.31Å; E236-A240 WeakPolarHBondContact O-CB 3.44Å; E236-A240 PolarHBondContact O-N 3Å
241N97.8Very high93Very high67 Ų6768.3 Ų68.336%0.35838%0.378SS..THydrogen-bonded Turntrans-94.84.6-179.6-67.5-85.6000113.5Y237 E239 L243Y237-N241 HydrophobicContact CE1-CB 4.48Å; Y237-N241 WeakPolarHBondContact CE2-ND2 3.42Å; Y237-N241 WeakPolarHBondContact O-CB 3.44Å; Y237-N241 PolarHBondContact O-N 3.35Å; Y237-N241 PolarHBondContact O-ND2 3.07Å; E239-N241 VanDerWaalsContact C-N 3.28Å; E239-N241 PolarHBondContact O-N 2.86Å; N241-L243 HydrophobicContact CB-CD1 4.28Å; N241-L243 HydrophobicContact CB-CD2 4.09Å; N241-L243 HydrophobicContact CB-CG 3.8Å; N241-L243 PolarHBondContact O-N 2.92Å; N241-L243 VanDerWaalsContact O-N 3.13Å
242K95.7Very high92.8Very high160 Ų16070.7 Ų70.770%0.69639%0.389SS*.THydrogen-bonded Turntrans51.334-178.8-56.9179.4-177.61760113.5I238 E239 T245I238-K242 WeakPolarHBondContact O-CA 3.43Å; I238-K242 PolarHBondContact O-N 3.05Å; E239-K242 PolarHBondContact O-N 2.88Å; E239-K242 VanDerWaalsContact O-N 3.14Å; K242-T245 HydrophobicContact CB-CG2 4.34Å; K242-T245 WeakPolarHBondContact O-CG2 3.46Å; K242-T245 PolarHBondContact O-OG1 3.14Å
243L96.4Very high92.4Very high19 Ų1969.9 Ų69.910%0.09939%0.386CS..THydrogen-bonded Turntrans-70.4146.3-178.5-57.3-179.4000110.7H64 M68 Y237 I238 N241 T245H64-L243 HydrophobicContact CB-CD1 3.99Å; M68-L243 HydrophobicContact CE-CD1 4.05Å; M68-L243 HydrophobicContact SD-CD1 4.06Å; Y237-L243 HydrophobicContact CD1-CD1 4.18Å; Y237-L243 HydrophobicContact CE1-CD1 3.98Å; I238-L243 HydrophobicContact CG2-CB 4.27Å; I238-L243 PolarHBondContact O-N 3.32Å; N241-L243 HydrophobicContact CB-CD1 4.28Å; N241-L243 HydrophobicContact CB-CD2 4.09Å; N241-L243 HydrophobicContact CB-CG 3.8Å; N241-L243 PolarHBondContact O-N 2.92Å; N241-L243 VanDerWaalsContact O-N 3.13Å; L243-T245 PolarHBondContact O-N 3.36Å; L243-T245 VanDerWaalsContact O-N 3.1Å
244Y95.1Very high92Very high23 Ų2372.8 Ų72.89%0.0940%0.395CS..THydrogen-bonded Turntrans60.518.3176.1-37.7-63.2000115.4N17 P18 M68 R217 L220 R221 I238N17-Y244 WeakPolarHBondContact CA-OH 3.32Å; N17-Y244 WeakPolarHBondContact OD1-CE1 3.35Å; N17-Y244 PolarHBondContact OD1-OH 2.82Å; N17-Y244 VanDerWaalsContact OD1-OH 3.09Å; P18-Y244 HydrophobicContact CB-CE2 4.06Å; P18-Y244 HydrophobicContact CG-CE2 4.08Å; P18-Y244 VanDerWaalsContact N-OH 3.16Å; M68-Y244 VanDerWaalsContact CE-OH 3.26Å; M68-Y244 WeakPolarHBondContact CE-OH 3.46Å; M68-Y244 HydrophobicContact SD-CE2 4.35Å; R217-Y244 HydrophobicContact CB-CD1 4.45Å; R217-Y244 VanDerWaalsContact CD-CE1 3.43Å; R217-Y244 HydrophobicContact CG-CD1 3.54Å; R217-Y244 HydrophobicContact CG-CD2 4.47Å; R217-Y244 HydrophobicContact CG-CE1 3.85Å; R217-Y244 HydrophobicContact CG-CG 3.86Å; L220-Y244 HydrophobicContact CD1-CD2 3.58Å; L220-Y244 HydrophobicContact CD1-CE2 4.48Å; L220-Y244 HydrophobicContact CD1-CG 4.14Å; R221-Y244 WeakPolarHBondContact CG-O 3.45Å; I238-Y244 HydrophobicContact CD1-CD2 4.24Å; I238-Y244 HydrophobicContact CD1-CE2 3.86Å; I238-Y244 HydrophobicContact CG1-CD2 4.26Å; I238-Y244 HydrophobicContact CG1-CE2 3.88Å; I238-Y244 HydrophobicContact CG2-CD2 3.96Å; I238-Y244 HydrophobicContact CG2-CE2 4.43Å
245T85.3Confident91.5Very high76 Ų7678.4 Ų78.447%0.46643%0.426SS..  trans-84.4-24.9-178.553.50000113.5K242 L243K242-T245 HydrophobicContact CB-CG2 4.34Å; K242-T245 WeakPolarHBondContact O-CG2 3.46Å; K242-T245 PolarHBondContact O-OG1 3.14Å; L243-T245 PolarHBondContact O-N 3.36Å; L243-T245 VanDerWaalsContact O-N 3.1Å
246N76.1Confident90.9Very high146 Ų14684.1 Ų84.178%0.78146%0.457SS*.  trans-108.8104.2-177.4-66-25000111.1
247S54.7Low90.2Very high133 Ų13379.9 Ų79.993%0.9344%0.443SS*.  trans-166.50141.4-17.60000109.9R221R221-S247 VanDerWaalsContact CD-CB 3.45Å; R221-S247 WeakPolarHBondContact CD-O 3.38Å; R221-S247 WeakPolarHBondContact CD-OG 3.31Å; R221-S247 PolarHBondContact NH1-OG 3.49Å

Retrieved 247 of 247 residues in 441.7 ms (Link to these results)