A0A077Z878_TRITR Loading...

Replication termination factor 2

AlphaFold DB , UniProt , Accession A0A077Z878, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 276 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
1M57.9Low71.4Confident252 Ų252125.9 Ų125.9100%1.24176%0.761SS**  0114.90-61.4-84.1-130.500106.1
2G65.8Low71.6Confident69 Ų69119.3 Ų119.371%0.71174%0.738SS**  cis-161.6164.61.900000108D4G2-D4 PolarHBondContact O-N 2.9Å; G2-D4 VanDerWaalsContact O-N 3.16Å
3C53.1Low72.3Confident132 Ų132120.2 Ų120.289%0.89273%0.728SS**  trans-28102.3178-60.10000116.6G5C3-G5 PolarHBondContact O-N 3.01Å
4D67.6Low73.1Confident167 Ų167120.5 Ų120.589%0.89372%0.723SS**  trans-68.583.8150.1-75.8-36.8000107G2 G6G2-D4 PolarHBondContact O-N 2.9Å; G2-D4 VanDerWaalsContact O-N 3.16Å; D4-G6 PolarHBondContact O-N 3.27Å
5G66.1Low73.7Confident66 Ų66117.9 Ų117.968%0.6871%0.707SS**  trans-55.7103.5173.900000108.1C3 T7C3-G5 PolarHBondContact O-N 3.01Å; G5-T7 PolarHBondContact O-N 3.02Å
6G74.1Confident73.9Confident68 Ų68125.8 Ų125.870%0.70172%0.721SS**  trans-47.1115-172.900000110.4D4 I8D4-G6 PolarHBondContact O-N 3.27Å; G6-I8 PolarHBondContact O-N 2.88Å
7T77.7Confident73.9Confident124 Ų124124.1 Ų124.176%0.76171%0.713SS**  trans-56.6115.4173.9-440000107G5 P9G5-T7 PolarHBondContact O-N 3.02Å; T7-P9 WeakPolarHBondContact O-CD 3.42Å
8I81.3Confident74Confident152 Ų152128.2 Ų128.278%0.77972%0.721SS**  trans-60.4113.7174.2-62171.6000105.7G6 T10G6-I8 PolarHBondContact O-N 2.88Å; I8-T10 PolarHBondContact O-N 3.39Å
9P79.7Confident73.7Confident61 Ų61131 Ų13140%0.39673%0.725SS.*  trans-67.6131.6-172-1.712.9000108.4T7 E13 L14T7-P9 WeakPolarHBondContact O-CD 3.42Å; P9-E13 VanDerWaalsContact CA-OE2 3.24Å; P9-E13 WeakPolarHBondContact CA-OE2 3.49Å; P9-E13 HydrophobicContact CB-CB 4.15Å; P9-E13 VanDerWaalsContact CB-OE2 3.29Å; P9-E13 WeakPolarHBondContact CB-OE2 3.42Å; P9-L14 HydrophobicContact CB-CD1 3.42Å; P9-L14 VanDerWaalsContact CB-CD1 3.42Å; P9-L14 HydrophobicContact CG-CD1 3.49Å; P9-L14 VanDerWaalsContact CG-CD1 3.49Å
10T80.6Confident73.4Confident88 Ų88134.2 Ų134.254%0.5473%0.731SS.*  trans-69159.1-175.849.50000110.5I8 G12 E13 L14I8-T10 PolarHBondContact O-N 3.39Å; T10-G12 PolarHBondContact O-N 3Å; T10-E13 PolarHBondContact N-OE2 2.91Å; T10-E13 WeakPolarHBondContact O-CA 3.24Å; T10-E13 WeakPolarHBondContact O-CB 3.29Å; T10-E13 PolarHBondContact O-N 3.03Å; T10-L14 PolarHBondContact O-N 3.13Å
11R81Confident72.9Confident206 Ų206129.8 Ų129.878%0.77771%0.712SS**Hα-helixtrans-50.1-33.9-179.9-177-178.9179.6-160.42.5113.3E13 V15R11-E13 VanDerWaalsContact C-N 3.32Å; R11-V15 WeakPolarHBondContact O-CA 3.48Å; R11-V15 WeakPolarHBondContact O-CB 3.38Å; R11-V15 PolarHBondContact O-N 3.35Å
12G73.9Confident73.5Confident47 Ų47121.5 Ų121.549%0.48568%0.684SS.*Hα-helixtrans-71.8-22.7178.300000114.6T10 V15T10-G12 PolarHBondContact O-N 3Å; G12-V15 CarbonylContact C-O 3.58Å; G12-V15 VanDerWaalsContact O-O 3.12Å
13E81.6Confident73.9Confident130 Ų130125.8 Ų125.861%0.60768%0.684SS**Hα-helixtrans-86.2-45.6174.9-65.8170.7-169.800110.9P9 T10 R11 V15P9-E13 VanDerWaalsContact CA-OE2 3.24Å; P9-E13 WeakPolarHBondContact CA-OE2 3.49Å; P9-E13 HydrophobicContact CB-CB 4.15Å; P9-E13 VanDerWaalsContact CB-OE2 3.29Å; P9-E13 WeakPolarHBondContact CB-OE2 3.42Å; T10-E13 PolarHBondContact N-OE2 2.91Å; T10-E13 WeakPolarHBondContact O-CA 3.24Å; T10-E13 WeakPolarHBondContact O-CB 3.29Å; T10-E13 PolarHBondContact O-N 3.03Å; R11-E13 VanDerWaalsContact C-N 3.32Å; E13-V15 VanDerWaalsContact C-N 3.32Å; E13-V15 PolarHBondContact O-N 2.84Å
14L82.7Confident75Confident125 Ų125123.5 Ų123.565%0.65467%0.665SS**Hα-helixtrans-65.3-36.6177-118.770.9000112.1P9 T10P9-L14 HydrophobicContact CB-CD1 3.42Å; P9-L14 VanDerWaalsContact CB-CD1 3.42Å; P9-L14 HydrophobicContact CG-CD1 3.49Å; P9-L14 VanDerWaalsContact CG-CD1 3.49Å; T10-L14 PolarHBondContact O-N 3.13Å
15V82.7Confident75.7Confident81 Ų81122.3 Ų122.349%0.49165%0.654SS.*SBendtrans-124.7107.3-179.5-176.20000108.1R11 G12 E13 T17R11-V15 WeakPolarHBondContact O-CA 3.48Å; R11-V15 WeakPolarHBondContact O-CB 3.38Å; R11-V15 PolarHBondContact O-N 3.35Å; G12-V15 CarbonylContact C-O 3.58Å; G12-V15 VanDerWaalsContact O-O 3.12Å; E13-V15 VanDerWaalsContact C-N 3.32Å; E13-V15 PolarHBondContact O-N 2.84Å; V15-T17 VanDerWaalsContact C-N 3.25Å; V15-T17 PolarHBondContact O-N 3.04Å
16R76.7Confident76.5Confident245 Ų245127.9 Ų127.993%0.92566%0.655SS**  trans-65.185.4175.2-160.1174.5-172.9157.61.8109.6K18R16-K18 PolarHBondContact O-N 3.48Å
17T73Confident76.9Confident96 Ų96128.2 Ų128.259%0.58964%0.638SS**PPolyproline II helixtrans-66.3128175.750.80000109.1V15 K19V15-T17 VanDerWaalsContact C-N 3.25Å; V15-T17 PolarHBondContact O-N 3.04Å; T17-K19 PolarHBondContact O-N 3.16Å
18K75.7Confident77.3Confident198 Ų198125.9 Ų125.986%0.86162%0.623SS**PPolyproline II helixtrans-53.8123178.6-172.4175-177.1175.50109.7R16 K20R16-K18 PolarHBondContact O-N 3.48Å; K18-K20 PolarHBondContact O-N 3.41Å; K18-K20 VanDerWaalsContact O-N 3.11Å
19K69.6Low77.6Confident182 Ų182120.8 Ų120.879%0.79160%0.604SS**PPolyproline II helixtrans-50.1119.7176.6-170-178178.8-179.30108.8T17 A21T17-K19 PolarHBondContact O-N 3.16Å; K19-A21 HydrophobicContact CB-CB 4.44Å; K19-A21 HydrophobicContact CD-CB 4.08Å; K19-A21 HydrophobicContact CG-CB 3.99Å; K19-A21 PolarHBondContact O-N 3.45Å
20K66Low78Confident195 Ų195119.8 Ų119.885%0.84860%0.595SS**  trans-71.568.6173-71.8-177.6-179.8177.30109.3K18K18-K20 PolarHBondContact O-N 3.41Å; K18-K20 VanDerWaalsContact O-N 3.11Å
21A63.6Low78.3Confident41 Ų41115.9 Ų115.934%0.33957%0.572SS.*  trans-90.1-52.8-166.200000113.5K19 E25K19-A21 HydrophobicContact CB-CB 4.44Å; K19-A21 HydrophobicContact CD-CB 4.08Å; K19-A21 HydrophobicContact CG-CB 3.99Å; K19-A21 PolarHBondContact O-N 3.45Å; A21-E25 VanDerWaalsContact O-CB 3.31Å; A21-E25 WeakPolarHBondContact O-CB 3.21Å
22A70.1Confident78.7Confident79 Ų79108 Ų10865%0.65355%0.551SS**Hα-helixtrans-80.9-40.4-160.100000116.4R26A22-R26 WeakPolarHBondContact O-CB 3.47Å; A22-R26 PolarHBondContact O-N 3.48Å; A22-R26 VanDerWaalsContact O-N 3.17Å
23K75.2Confident79.5Confident159 Ų159112.7 Ų112.769%0.69155%0.554SS**Hα-helixtrans-74.9-43.7-171-175.6174.2179.5-179.10113R26 Q27K23-R26 PolarHBondContact O-N 2.7Å; K23-Q27 WeakPolarHBondContact O-CG 3.28Å; K23-Q27 PolarHBondContact O-N 3.47Å; K23-Q27 VanDerWaalsContact O-N 3.11Å
24V75.5Confident79.9Confident84 Ų84107.5 Ų107.551%0.50953%0.529SS..Hα-helixtrans-66.1-43.1-179.9179.40000109.8R26 Q27 V28V24-R26 PolarHBondContact O-N 3.34Å; V24-Q27 PolarHBondContact O-N 2.97Å; V24-V28 HydrophobicContact CG1-CG2 4.41Å; V24-V28 WeakPolarHBondContact O-CG2 3.43Å; V24-V28 PolarHBondContact O-N 3.3Å
25E82Confident80.3Confident141 Ų141104.6 Ų104.666%0.65951%0.511SS*.Hα-helixtrans-60.6-42.1176.5-172.5169.7-150.100112.2A21 Q27 V28 A29A21-E25 VanDerWaalsContact O-CB 3.31Å; A21-E25 WeakPolarHBondContact O-CB 3.21Å; E25-Q27 PolarHBondContact O-N 3.26Å; E25-V28 PolarHBondContact O-N 3.21Å; E25-A29 WeakPolarHBondContact O-CB 3.38Å; E25-A29 PolarHBondContact O-N 3.32Å
26R83.9Confident80.7Confident183 Ų183102.7 Ų102.769%0.69150%0.498SS*.Hα-helixtrans-62.3-40.2174.5-175.2176.9175.6-175.8-0.5112.8A22 K23 V24 N30A22-R26 WeakPolarHBondContact O-CB 3.47Å; A22-R26 PolarHBondContact O-N 3.48Å; A22-R26 VanDerWaalsContact O-N 3.17Å; K23-R26 PolarHBondContact O-N 2.7Å; V24-R26 PolarHBondContact O-N 3.34Å; R26-N30 WeakPolarHBondContact O-CB 3.31Å; R26-N30 PolarHBondContact O-N 2.87Å
27Q82.4Confident81.5Confident76 Ų7691 Ų9136%0.35545%0.454SS..Hα-helixtrans-66.7-43.1177.6-73.4177.9-45.400111.6K23 V24 E25 N30 A31K23-Q27 WeakPolarHBondContact O-CG 3.28Å; K23-Q27 PolarHBondContact O-N 3.47Å; K23-Q27 VanDerWaalsContact O-N 3.11Å; V24-Q27 PolarHBondContact O-N 2.97Å; E25-Q27 PolarHBondContact O-N 3.26Å; Q27-N30 PolarHBondContact O-N 3.36Å; Q27-A31 WeakPolarHBondContact O-CB 3.19Å; Q27-A31 PolarHBondContact O-N 3.45Å
28V85.3Confident82.4Confident74 Ų7488.2 Ų88.245%0.44844%0.439SS..Hα-helixtrans-64.7-43.8176.9175.20000111V24 E25 N30 A31 A32V24-V28 HydrophobicContact CG1-CG2 4.41Å; V24-V28 WeakPolarHBondContact O-CG2 3.43Å; V24-V28 PolarHBondContact O-N 3.3Å; E25-V28 PolarHBondContact O-N 3.21Å; V28-N30 VanDerWaalsContact C-N 3.34Å; V28-N30 PolarHBondContact O-N 2.88Å; V28-A31 PolarHBondContact O-N 2.76Å; V28-A32 WeakPolarHBondContact O-CB 3.43Å; V28-A32 PolarHBondContact O-N 3.12Å
29A87.1Confident83.1Confident45 Ų4580.5 Ų80.537%0.37241%0.406SS..Hα-helixtrans-62.2-41176.400000112.1E25 A32 R33E25-A29 WeakPolarHBondContact O-CB 3.38Å; E25-A29 PolarHBondContact O-N 3.32Å; A29-A32 PolarHBondContact O-N 3.36Å; A29-R33 WeakPolarHBondContact O-CG 3.32Å; A29-R33 PolarHBondContact O-N 3.13Å; A29-R33 VanDerWaalsContact O-N 3.11Å
30N88.4Confident84.1Confident40 Ų4074.1 Ų74.121%0.21438%0.383CS..Hα-helixtrans-65.3-47.3174.2-79.71.2000111.3R26 Q27 V28 A32 R33 W34R26-N30 WeakPolarHBondContact O-CB 3.31Å; R26-N30 PolarHBondContact O-N 2.87Å; Q27-N30 PolarHBondContact O-N 3.36Å; V28-N30 VanDerWaalsContact C-N 3.34Å; V28-N30 PolarHBondContact O-N 2.88Å; N30-A32 PolarHBondContact O-N 2.81Å; N30-R33 WeakPolarHBondContact O-CB 3.25Å; N30-R33 PolarHBondContact O-N 3.35Å; N30-W34 PolarHBondContact O-N 3.26Å
31A87.5Confident85.3Confident7 Ų770.8 Ų70.86%0.05837%0.371CS..Hα-helixtrans-58.1-39.5176.900000111.9Q27 V28 R33 W34 K35 N127Q27-A31 WeakPolarHBondContact O-CB 3.19Å; Q27-A31 PolarHBondContact O-N 3.45Å; V28-A31 PolarHBondContact O-N 2.76Å; A31-R33 PolarHBondContact O-N 3.19Å; A31-W34 PolarHBondContact O-N 3.13Å; A31-K35 WeakPolarHBondContact O-CG 3.36Å; A31-K35 PolarHBondContact O-N 3.31Å; A31-N127 WeakPolarHBondContact CA-O 3.37Å
32A89.1Confident86.7Confident41 Ų4174.5 Ų74.534%0.33938%0.381SS..Hα-helixtrans-61.7-41.917500000112.4V28 A29 N30 W34 K35 N36V28-A32 WeakPolarHBondContact O-CB 3.43Å; V28-A32 PolarHBondContact O-N 3.12Å; A29-A32 PolarHBondContact O-N 3.36Å; N30-A32 PolarHBondContact O-N 2.81Å; A32-W34 PolarHBondContact O-N 3.35Å; A32-K35 PolarHBondContact O-N 2.77Å; A32-N36 VanDerWaalsContact O-CB 3.29Å; A32-N36 WeakPolarHBondContact O-CB 3.39Å; A32-N36 PolarHBondContact O-N 3.01Å
33R90.6Very high87.7Confident145 Ų14576.3 Ų76.355%0.54737%0.371SS..Hα-helixtrans-60.7-31.8176.1-70.3171.8-174.8-166.8-0113.1A29 N30 A31 Y171A29-R33 WeakPolarHBondContact O-CG 3.32Å; A29-R33 PolarHBondContact O-N 3.13Å; A29-R33 VanDerWaalsContact O-N 3.11Å; N30-R33 WeakPolarHBondContact O-CB 3.25Å; N30-R33 PolarHBondContact O-N 3.35Å; A31-R33 PolarHBondContact O-N 3.19Å; R33-Y171 HydrophobicContact CB-CE2 4.5Å; R33-Y171 WeakPolarHBondContact O-CE2 3.33Å; R33-Y171 PolarHBondContact O-OH 3.24Å
34W91.4Very high88.5Confident20 Ų2069.4 Ų69.48%0.07634%0.341CS..Hα-helixtrans-87.2-23.1-179.7-74.467.8000113.3N30 A31 A32 L44 M56 M126 G128 F132 I170 Y171N30-W34 PolarHBondContact O-N 3.26Å; A31-W34 PolarHBondContact O-N 3.13Å; A32-W34 PolarHBondContact O-N 3.35Å; W34-L44 WeakPolarHBondContact O-CD1 3.37Å; W34-M56 HydrophobicContact CD2-CE 4.21Å; W34-M56 HydrophobicContact CE3-CE 3.84Å; W34-M56 HydrophobicContact CZ3-CE 4.38Å; W34-M126 HydrophobicContact CE3-CB 3.83Å; W34-M126 HydrophobicContact CE3-CE 3.79Å; W34-M126 HydrophobicContact CE3-CG 4.34Å; W34-M126 HydrophobicContact CZ3-CB 4.1Å; W34-M126 HydrophobicContact CZ3-CE 3.55Å; W34-M126 HydrophobicContact CZ3-CG 4.13Å; W34-G128 VanDerWaalsContact CD1-CA 3.46Å; W34-G128 VanDerWaalsContact NE1-CA 3.26Å; W34-F132 HydrophobicContact CH2-CB 3.68Å; W34-F132 AromaticContact CH2-CD2 3.46Å; W34-F132 HydrophobicContact CH2-CD2 3.46Å; W34-F132 VanDerWaalsContact CH2-CD2 3.46Å; W34-F132 HydrophobicContact CH2-CE2 4.44Å; W34-F132 AromaticContact CH2-CG 3.9Å; W34-F132 HydrophobicContact CH2-CG 3.9Å; W34-F132 HydrophobicContact CZ2-CD2 4.47Å; W34-F132 HydrophobicContact CZ3-CB 4Å; W34-F132 AromaticContact CZ3-CD2 3.56Å; W34-F132 HydrophobicContact CZ3-CD2 3.56Å; W34-F132 HydrophobicContact CZ3-CE2 4.27Å; W34-F132 AromaticContact CZ3-CG 3.92Å; W34-F132 HydrophobicContact CZ3-CG 3.92Å; W34-I170 HydrophobicContact CH2-CB 3.96Å; W34-I170 HydrophobicContact CH2-CG2 3.86Å; W34-I170 HydrophobicContact CZ2-CB 4.35Å; W34-I170 HydrophobicContact CZ2-CG2 4.03Å; W34-I170 HydrophobicContact CZ3-CD1 4.47Å; W34-I170 HydrophobicContact CZ3-CG2 4.26Å; W34-Y171 AromaticContact CD1-CD2 3.92Å; W34-Y171 HydrophobicContact CD2-CD2 4.27Å; W34-Y171 AromaticContact CE2-CD2 3.75Å; W34-Y171 HydrophobicContact CG-CD2 4.4Å; W34-Y171 HydrophobicContact CG-CE2 4.49Å; W34-Y171 HydrophobicContact CZ2-CD2 4.14Å; W34-Y171 AromaticContact NE1-CD2 3.53Å
35K89.8Confident89.2Confident64 Ų6471.4 Ų71.428%0.27834%0.343SS..Hα-helixtrans-87-22.8176.6-69.7175.4-176.8-176.20112.5A31 A32 R43 L44 S112 V114A31-K35 WeakPolarHBondContact O-CG 3.36Å; A31-K35 PolarHBondContact O-N 3.31Å; A32-K35 PolarHBondContact O-N 2.77Å; K35-R43 CarbonylContact O-C 3.53Å; K35-R43 WeakPolarHBondContact O-CA 3.29Å; K35-L44 PolarHBondContact O-N 2.94Å; K35-S112 PolarHBondContact NZ-O 3.31Å; K35-V114 PolarHBondContact NZ-O 3.29Å
36N92.3Very high89.6Confident41 Ų4172.8 Ų72.822%0.21934%0.342CS..BIsolated β-bridgetrans-117.7148.4-170.7-60.210000112.6A32 S38 Q41 Q42A32-N36 VanDerWaalsContact O-CB 3.29Å; A32-N36 WeakPolarHBondContact O-CB 3.39Å; A32-N36 PolarHBondContact O-N 3.01Å; N36-S38 PolarHBondContact O-N 3.02Å; N36-Q41 PolarHBondContact ND2-O 3.26Å; N36-Q42 CarbonylContact C-O 3.59Å; N36-Q42 VanDerWaalsContact CA-O 3.27Å; N36-Q42 WeakPolarHBondContact CA-O 3.49Å
37C93.3Very high90.1Very high0 Ų066.9 Ų66.90%033%0.328CS..  trans-64.3128.6173.5176.10000110.2L39 T40 Q41 Q42 L44 N58C37-L39 PolarHBondContact O-N 3.06Å; C37-L39 VanDerWaalsContact O-N 3.08Å; C37-T40 WeakPolarHBondContact CB-OG1 2.99Å; C37-T40 PolarHBondContact SG-OG1 3.11Å; C37-Q41 VanDerWaalsContact O-CA 3.22Å; C37-Q41 WeakPolarHBondContact O-CA 3.4Å; C37-Q41 PolarHBondContact O-N 2.65Å; C37-Q42 WeakPolarHBondContact CB-O 3.39Å; C37-Q42 PolarHBondContact N-O 3.2Å; C37-L44 HydrophobicContact CB-CD2 4.08Å; C37-N58 PolarHBondContact SG-N 3.01Å
38S91.5Very high90.6Very high38 Ų3863.5 Ų63.527%0.26631%0.312SS..THydrogen-bonded Turntrans-64.4-16.9-179.7-177.40000114N36 M56N36-S38 PolarHBondContact O-N 3.02Å; S38-M56 WeakPolarHBondContact CB-O 3.34Å; S38-M56 PolarHBondContact N-O 3.35Å
39L91Very high91.1Very high35 Ų3560 Ų6018%0.18329%0.291CS..THydrogen-bonded Turntrans-94.1-50.4-179.2-173.466.6000112.1C37 Y57 A61 A65 L78C37-L39 PolarHBondContact O-N 3.06Å; C37-L39 VanDerWaalsContact O-N 3.08Å; L39-Y57 HydrophobicContact CB-CD1 3.61Å; L39-Y57 HydrophobicContact CB-CE1 3.82Å; L39-A61 HydrophobicContact CD2-CB 4.4Å; L39-A65 HydrophobicContact CD2-CB 3.6Å; L39-L78 HydrophobicContact CD1-CD2 4.1Å; L39-L78 HydrophobicContact CD1-CG 4.24Å; L39-L78 HydrophobicContact CD2-CD2 4.07Å
40T91.1Very high91.4Very high49 Ų4958 Ų5830%0.30127%0.274SS..THydrogen-bonded Turntrans-100.7-8.7-173.656.70000113.8C37 Q42 A61C37-T40 WeakPolarHBondContact CB-OG1 2.99Å; C37-T40 PolarHBondContact SG-OG1 3.11Å; T40-Q42 PolarHBondContact O-N 2.99Å; T40-A61 HydrophobicContact CG2-CB 3.61Å
41Q90.6Very high91.7Very high125 Ų12556.1 Ų56.158%0.58426%0.264SS*.  trans56.510.4-171.8-56.2-65.6-7.300114.6N36 C37N36-Q41 PolarHBondContact ND2-O 3.26Å; C37-Q41 VanDerWaalsContact O-CA 3.22Å; C37-Q41 WeakPolarHBondContact O-CA 3.4Å; C37-Q41 PolarHBondContact O-N 2.65Å
42Q92.3Very high91.9Very high118 Ų11858.6 Ų58.655%0.55127%0.272SS*.SBendtrans-80.8157.6173.2-66176.4-11.900110.4N36 C37 T40N36-Q42 CarbonylContact C-O 3.59Å; N36-Q42 VanDerWaalsContact CA-O 3.27Å; N36-Q42 WeakPolarHBondContact CA-O 3.49Å; C37-Q42 WeakPolarHBondContact CB-O 3.39Å; C37-Q42 PolarHBondContact N-O 3.2Å; T40-Q42 PolarHBondContact O-N 2.99Å
43R91.1Very high92Very high118 Ų11856.9 Ų56.945%0.44526%0.257SS..BIsolated β-bridgetrans-55.9144.4177.2-61.4-173.379.1170.34111.6K35 K45 N58 Y98K35-R43 CarbonylContact O-C 3.53Å; K35-R43 WeakPolarHBondContact O-CA 3.29Å; R43-K45 PolarHBondContact O-N 3.36Å; R43-N58 PolarHBondContact O-ND2 3.04Å; R43-Y98 PolarHBondContact NH2-OH 2.74Å
44L92.5Very high92.1Very high14 Ų1450 Ų507%0.07323%0.231CC..PPolyproline II helixtrans-65.9125.1178.1-70.8177.8000110.5W34 K35 C37 V48 M56 N58W34-L44 WeakPolarHBondContact O-CD1 3.37Å; K35-L44 PolarHBondContact O-N 2.94Å; C37-L44 HydrophobicContact CB-CD2 4.08Å; L44-V48 HydrophobicContact CB-CG2 4.11Å; L44-V48 HydrophobicContact CD1-CG1 4.26Å; L44-V48 HydrophobicContact CD2-CG1 4.17Å; L44-M56 HydrophobicContact CD1-CE 4.16Å; L44-N58 WeakPolarHBondContact CA-OD1 3.43Å; L44-N58 WeakPolarHBondContact CD2-OD1 3.08Å
45K90.9Very high92.1Very high125 Ų12551.4 Ų51.454%0.54324%0.238SC..  trans-114.2143.9176.3-67.6-176.5-178.2177.80109.3R43 P47 V48 N58R43-K45 PolarHBondContact O-N 3.36Å; K45-P47 CarbonylContact O-C 3.56Å; K45-P47 VanDerWaalsContact O-C 3.31Å; K45-V48 WeakPolarHBondContact O-CG2 3.32Å; K45-N58 PolarHBondContact N-OD1 3.08Å
46R89.7Confident92.3Very high171 Ų17148.4 Ų48.465%0.64523%0.225SC*.SBendtrans-70.1137.5173.7-63.517969.6-1404.8109.4Y117R46-Y117 VanDerWaalsContact CG-OH 3.3Å; R46-Y117 WeakPolarHBondContact CG-OH 3.44Å
47P93.7Very high92.4Very high59 Ų5946.5 Ų46.538%0.38322%0.215SC..SBendcis-79.2131.5-2.929.6-32.3000113.2K45 K59K45-P47 CarbonylContact O-C 3.56Å; K45-P47 VanDerWaalsContact O-C 3.31Å; P47-K59 HydrophobicContact CB-CD 4.41Å; P47-K59 HydrophobicContact CG-CB 3.83Å; P47-K59 HydrophobicContact CG-CD 3.55Å; P47-K59 HydrophobicContact CG-CG 4.33Å; P47-K59 WeakPolarHBondContact O-CB 3.47Å; P47-K59 PolarHBondContact O-N 2.94Å
48V94.5Very high92.5Very high4 Ų446.7 Ų46.72%0.02422%0.216CC..EExtended strand (participates in β ladder)trans-88.4139.4175.1-176.50000108.9L44 K45 M56 L90 L92L44-V48 HydrophobicContact CB-CG2 4.11Å; L44-V48 HydrophobicContact CD1-CG1 4.26Å; L44-V48 HydrophobicContact CD2-CG1 4.17Å; K45-V48 WeakPolarHBondContact O-CG2 3.32Å; V48-M56 HydrophobicContact CG1-CB 4.41Å; V48-L90 HydrophobicContact CG1-CD1 4.11Å; V48-L90 PolarHBondContact O-N 3.06Å; V48-L92 HydrophobicContact CB-CD1 3.98Å; V48-L92 HydrophobicContact CG1-CD1 4.29Å; V48-L92 HydrophobicContact CG2-CD1 4.06Å
49V95Very high92.7Very high2 Ų248.2 Ų48.21%0.01222%0.218CC..EExtended strand (participates in β ladder)trans-126148-178.3-58.80000111.5M56 Y57 K59 V62 V87 K88 E89V49-M56 CarbonylContact O-C 3.49Å; V49-M56 WeakPolarHBondContact O-CA 3.39Å; V49-Y57 WeakPolarHBondContact CG2-O 3.42Å; V49-Y57 PolarHBondContact N-O 3.33Å; V49-Y57 PolarHBondContact O-N 3Å; V49-K59 HydrophobicContact CG1-CB 3.88Å; V49-K59 HydrophobicContact CG1-CG 4.17Å; V49-V62 HydrophobicContact CG2-CG2 3.99Å; V49-V87 HydrophobicContact CB-CG1 3.3Å; V49-V87 HydrophobicContact CG1-CG1 3.95Å; V49-V87 HydrophobicContact CG2-CG1 3.37Å; V49-K88 CarbonylContact C-O 3.31Å; V49-K88 VanDerWaalsContact CA-O 3.28Å; V49-K88 WeakPolarHBondContact CA-O 3.44Å; V49-E89 HydrophobicContact CG1-CG 3.91Å
50A94.2Very high92.8Very high2 Ų251.8 Ų51.82%0.01723%0.233CC..EExtended strand (participates in β ladder)trans-111.8146.1172.300000111.6K55 V87 K88 L90 V134 W136A50-K55 CarbonylContact C-O 3.56Å; A50-K55 VanDerWaalsContact CA-O 3.31Å; A50-K55 WeakPolarHBondContact CA-O 3.45Å; A50-V87 WeakPolarHBondContact O-CA 3.41Å; A50-K88 PolarHBondContact N-O 3.36Å; A50-K88 PolarHBondContact O-N 3.46Å; A50-L90 HydrophobicContact CB-CD1 3.99Å; A50-L90 HydrophobicContact CB-CD2 3.67Å; A50-L90 HydrophobicContact CB-CG 4.01Å; A50-V134 HydrophobicContact CB-CG2 4.35Å; A50-W136 WeakPolarHBondContact O-CH2 3.44Å
51S92.7Very high92.9Very high0 Ų049.8 Ų49.80%022%0.222CC..EExtended strand (participates in β ladder)trans-89.2158.9166.4171.80000111.6L53 G54 K55 C80 W136S51-L53 PolarHBondContact O-N 3.26Å; S51-L53 PolarHBondContact OG-N 2.86Å; S51-G54 PolarHBondContact O-N 3.08Å; S51-K55 PolarHBondContact N-O 2.77Å; S51-C80 PolarHBondContact OG-SG 2.96Å; S51-W136 WeakPolarHBondContact O-CZ2 3.22Å
52R91.8Very high93Very high60 Ų6043.9 Ų43.923%0.22619%0.194CC..THydrogen-bonded Turntrans-57.2-17.5175.7-68.4-174.9-179.3-90.10.5114G54 W136 V168 V184R52-G54 VanDerWaalsContact C-N 3.33Å; R52-W136 HydrophobicContact CB-CH2 4.27Å; R52-W136 HydrophobicContact CB-CZ2 3.96Å; R52-W136 HydrophobicContact CG-CD2 4.15Å; R52-W136 HydrophobicContact CG-CE3 4.11Å; R52-W136 HydrophobicContact CG-CH2 3.39Å; R52-W136 HydrophobicContact CG-CZ2 3.46Å; R52-W136 VanDerWaalsContact CG-CZ2 3.46Å; R52-W136 HydrophobicContact CG-CZ3 3.7Å; R52-V168 WeakPolarHBondContact O-CG1 3.45Å; R52-V184 HydrophobicContact CB-CG2 3.54Å; R52-V184 HydrophobicContact CG-CG2 4.23Å
53L91.6Very high93.1Very high4 Ų441.5 Ų41.52%0.02119%0.185CC..THydrogen-bonded Turntrans-872.3174.7-57.4-171.3000114.2S51 C80 V177 R181S51-L53 PolarHBondContact O-N 3.26Å; S51-L53 PolarHBondContact OG-N 2.86Å; L53-C80 HydrophobicContact CD1-CB 3.8Å; L53-C80 WeakPolarHBondContact CD1-SG 3.2Å; L53-C80 HydrophobicContact CG-CB 3.84Å; L53-C80 VanDerWaalsContact CG-SG 3.53Å; L53-V177 HydrophobicContact CB-CG1 4.5Å; L53-R181 HydrophobicContact CD1-CG 3.88Å; L53-R181 HydrophobicContact CD2-CB 4.17Å; L53-R181 HydrophobicContact CD2-CG 3.43Å; L53-R181 VanDerWaalsContact CD2-CG 3.43Å; L53-R181 HydrophobicContact CG-CG 4.3Å
54G92.4Very high93.1Very high1 Ų140.7 Ų40.71%0.0119%0.186CC..SBendtrans80.118.4179.900000114.6S51 R52 V169 I170 Y171S51-G54 PolarHBondContact O-N 3.08Å; R52-G54 VanDerWaalsContact C-N 3.33Å; G54-V169 WeakPolarHBondContact CA-O 3.35Å; G54-I170 WeakPolarHBondContact O-CA 3.41Å; G54-Y171 PolarHBondContact O-N 3.3Å
55K93Very high93Very high50 Ų5040.2 Ų40.222%0.21718%0.184CC..  trans-93140.7171.8-67.3-179178-179.60110.6A50 S51 Y57 Y171A50-K55 CarbonylContact C-O 3.56Å; A50-K55 VanDerWaalsContact CA-O 3.31Å; A50-K55 WeakPolarHBondContact CA-O 3.45Å; S51-K55 PolarHBondContact N-O 2.77Å; K55-Y57 HydrophobicContact CB-CD2 4.49Å; K55-Y57 HydrophobicContact CB-CE2 3.54Å; K55-Y57 WeakPolarHBondContact CB-OH 3.34Å; K55-Y57 WeakPolarHBondContact CD-OH 3.41Å; K55-Y57 WeakPolarHBondContact O-CE2 3.3Å; K55-Y171 HydrophobicContact CG-CE1 4.37Å
56M93.8Very high93Very high1 Ų135.1 Ų35.11%0.00516%0.162CC..EExtended strand (participates in β ladder)trans-101.3143.4176.7-61.2-167.8-70.800111.9W34 S38 L44 V48 V49 L90 M126 I170 Y171W34-M56 HydrophobicContact CD2-CE 4.21Å; W34-M56 HydrophobicContact CE3-CE 3.84Å; W34-M56 HydrophobicContact CZ3-CE 4.38Å; S38-M56 WeakPolarHBondContact CB-O 3.34Å; S38-M56 PolarHBondContact N-O 3.35Å; L44-M56 HydrophobicContact CD1-CE 4.16Å; V48-M56 HydrophobicContact CG1-CB 4.41Å; V49-M56 CarbonylContact O-C 3.49Å; V49-M56 WeakPolarHBondContact O-CA 3.39Å; M56-L90 HydrophobicContact CG-CD1 4.18Å; M56-L90 HydrophobicContact SD-CD1 3.9Å; M56-M126 HydrophobicContact CE-CE 4.41Å; M56-M126 HydrophobicContact SD-CE 4.25Å; M56-I170 HydrophobicContact CE-CG2 4.05Å; M56-I170 HydrophobicContact CG-CG2 4.02Å; M56-I170 HydrophobicContact SD-CD1 4.04Å; M56-I170 HydrophobicContact SD-CG2 4.15Å; M56-Y171 HydrophobicContact CE-CE2 3.71Å; M56-Y171 HydrophobicContact CG-CE2 4.49Å; M56-Y171 PolarHBondContact N-OH 3.29Å
57Y94.5Very high93.1Very high1 Ų131.7 Ų31.70%0.00416%0.156CC..EExtended strand (participates in β ladder)trans-142.5159.5-177.2-52.8-84.2000111.3L39 V49 K55 V62 G77 I81L39-Y57 HydrophobicContact CB-CD1 3.61Å; L39-Y57 HydrophobicContact CB-CE1 3.82Å; V49-Y57 WeakPolarHBondContact CG2-O 3.42Å; V49-Y57 PolarHBondContact N-O 3.33Å; V49-Y57 PolarHBondContact O-N 3Å; K55-Y57 HydrophobicContact CB-CD2 4.49Å; K55-Y57 HydrophobicContact CB-CE2 3.54Å; K55-Y57 WeakPolarHBondContact CB-OH 3.34Å; K55-Y57 WeakPolarHBondContact CD-OH 3.41Å; K55-Y57 WeakPolarHBondContact O-CE2 3.3Å; Y57-V62 HydrophobicContact CD2-CG2 4.46Å; Y57-V62 HydrophobicContact CG-CG2 3.99Å; Y57-G77 PolarHBondContact OH-O 3.23Å; Y57-I81 HydrophobicContact CD2-CD1 4.15Å; Y57-I81 HydrophobicContact CE2-CD1 3.79Å
58N94.8Very high92.8Very high4 Ų433.2 Ų33.22%0.02116%0.157CC..EExtended strand (participates in β ladder)trans-78.1136.2163.9-69.2-17.5000109.1C37 R43 L44 K45 E60 A61 V62C37-N58 PolarHBondContact SG-N 3.01Å; R43-N58 PolarHBondContact O-ND2 3.04Å; L44-N58 WeakPolarHBondContact CA-OD1 3.43Å; L44-N58 WeakPolarHBondContact CD2-OD1 3.08Å; K45-N58 PolarHBondContact N-OD1 3.08Å; N58-E60 PolarHBondContact O-N 3.18Å; N58-A61 HydrophobicContact CB-CB 4.03Å; N58-A61 PolarHBondContact O-N 3.03Å; N58-V62 PolarHBondContact O-N 3.14Å; N58-V62 VanDerWaalsContact O-N 3.12Å
59K94.5Very high92.5Very high70 Ų7037 Ų3730%0.30417%0.173SC..Hα-helixtrans-56.6-40.8177.2-170.1176.7178178.70112.1P47 V49 V62 I63 E89P47-K59 HydrophobicContact CB-CD 4.41Å; P47-K59 HydrophobicContact CG-CB 3.83Å; P47-K59 HydrophobicContact CG-CD 3.55Å; P47-K59 HydrophobicContact CG-CG 4.33Å; P47-K59 WeakPolarHBondContact O-CB 3.47Å; P47-K59 PolarHBondContact O-N 2.94Å; V49-K59 HydrophobicContact CG1-CB 3.88Å; V49-K59 HydrophobicContact CG1-CG 4.17Å; K59-V62 PolarHBondContact O-N 3.49Å; K59-I63 HydrophobicContact CG-CD1 4Å; K59-I63 VanDerWaalsContact O-CG1 3.31Å; K59-I63 WeakPolarHBondContact O-CG1 3.43Å; K59-I63 PolarHBondContact O-N 3.32Å; K59-E89 WeakPolarHBondContact CE-OE1 3.41Å; K59-E89 IonicContact NZ-OE1 2.65Å; K59-E89 PolarHBondContact NZ-OE1 2.98Å
60E94.5Very high92Very high110 Ų11045.9 Ų45.951%0.51421%0.211SC..Hα-helixtrans-58.2-49.9176.8-62.3178.4158.200111.4N58 V62 I63 E64N58-E60 PolarHBondContact O-N 3.18Å; E60-V62 VanDerWaalsContact C-N 3.31Å; E60-V62 PolarHBondContact O-N 3.1Å; E60-I63 PolarHBondContact O-N 3.2Å; E60-I63 VanDerWaalsContact O-N 3.16Å; E60-E64 WeakPolarHBondContact O-CG 3.4Å; E60-E64 PolarHBondContact O-N 3.35Å
61A92.6Very high91.7Very high6 Ų651.4 Ų51.45%0.0525%0.245CC..Hα-helixtrans-60.5-38.9179.400000112.8L39 T40 N58 A65L39-A61 HydrophobicContact CD2-CB 4.4Å; T40-A61 HydrophobicContact CG2-CB 3.61Å; N58-A61 HydrophobicContact CB-CB 4.03Å; N58-A61 PolarHBondContact O-N 3.03Å; A61-A65 VanDerWaalsContact O-CB 3.29Å; A61-A65 WeakPolarHBondContact O-CB 3.32Å; A61-A65 PolarHBondContact O-N 3.45Å
62V92.7Very high91.2Very high2 Ų254.3 Ų54.31%0.01228%0.275CS..Hα-helixtrans-66.9-43.2176.8175.10000111V49 Y57 N58 K59 E60 A65 L66 I81 V87V49-V62 HydrophobicContact CG2-CG2 3.99Å; Y57-V62 HydrophobicContact CD2-CG2 4.46Å; Y57-V62 HydrophobicContact CG-CG2 3.99Å; N58-V62 PolarHBondContact O-N 3.14Å; N58-V62 VanDerWaalsContact O-N 3.12Å; K59-V62 PolarHBondContact O-N 3.49Å; E60-V62 VanDerWaalsContact C-N 3.31Å; E60-V62 PolarHBondContact O-N 3.1Å; V62-A65 PolarHBondContact O-N 3.47Å; V62-L66 HydrophobicContact CG1-CD1 3.98Å; V62-L66 HydrophobicContact CG1-CG 4.34Å; V62-L66 WeakPolarHBondContact O-CB 3.39Å; V62-L66 WeakPolarHBondContact O-CG 3.37Å; V62-L66 PolarHBondContact O-N 2.87Å; V62-I81 HydrophobicContact CG1-CG2 4.04Å; V62-V87 HydrophobicContact CG1-CG2 4.32Å
63I93.5Very high90.6Very high68 Ų6853.4 Ų53.435%0.34928%0.28SS..Hα-helixtrans-63.2-48.8179-68.5165.5000110.3K59 E60 A65 L66 I67 L84K59-I63 HydrophobicContact CG-CD1 4Å; K59-I63 VanDerWaalsContact O-CG1 3.31Å; K59-I63 WeakPolarHBondContact O-CG1 3.43Å; K59-I63 PolarHBondContact O-N 3.32Å; E60-I63 PolarHBondContact O-N 3.2Å; E60-I63 VanDerWaalsContact O-N 3.16Å; I63-A65 VanDerWaalsContact C-N 3.28Å; I63-A65 PolarHBondContact O-N 3.41Å; I63-L66 PolarHBondContact O-N 3.11Å; I63-I67 HydrophobicContact CG2-CD1 3.83Å; I63-I67 HydrophobicContact CG2-CG1 4.49Å; I63-I67 VanDerWaalsContact O-CG1 3.31Å; I63-I67 WeakPolarHBondContact O-CG1 3.17Å; I63-I67 PolarHBondContact O-N 3.42Å; I63-L84 HydrophobicContact CG1-CD2 4.07Å
64E91.6Very high89.6Confident100 Ų10059.6 Ų59.647%0.46732%0.318SS..Hα-helixtrans-56.5-44.8177.1-73.6178.9-157.800111.6E60 I67 K68E60-E64 WeakPolarHBondContact O-CG 3.4Å; E60-E64 PolarHBondContact O-N 3.35Å; E64-I67 PolarHBondContact O-N 2.79Å; E64-K68 VanDerWaalsContact O-CG 3.26Å; E64-K68 WeakPolarHBondContact O-CG 3.2Å; E64-K68 PolarHBondContact O-N 3.03Å; E64-K68 IonicContact OE2-NZ 3.11Å
65A90.3Very high88.5Confident4 Ų463.3 Ų63.33%0.03333%0.334CS..Hα-helixtrans-71.2-34.7-17900000112.6L39 A61 V62 I63 K68 K69 L78L39-A65 HydrophobicContact CD2-CB 3.6Å; A61-A65 VanDerWaalsContact O-CB 3.29Å; A61-A65 WeakPolarHBondContact O-CB 3.32Å; A61-A65 PolarHBondContact O-N 3.45Å; V62-A65 PolarHBondContact O-N 3.47Å; I63-A65 VanDerWaalsContact C-N 3.28Å; I63-A65 PolarHBondContact O-N 3.41Å; A65-K68 PolarHBondContact O-N 2.96Å; A65-K69 VanDerWaalsContact O-CB 3.26Å; A65-K69 WeakPolarHBondContact O-CB 3.42Å; A65-K69 PolarHBondContact O-N 3.17Å; A65-L78 HydrophobicContact CB-CD1 3.74Å
66L90.9Very high87.4Confident18 Ų1869.8 Ų69.89%0.09437%0.365CS..Hα-helixtrans-65.4-37.8172.4-77.4175.3000112.4V62 I63 K70 I81 L84V62-L66 HydrophobicContact CG1-CD1 3.98Å; V62-L66 HydrophobicContact CG1-CG 4.34Å; V62-L66 WeakPolarHBondContact O-CB 3.39Å; V62-L66 WeakPolarHBondContact O-CG 3.37Å; V62-L66 PolarHBondContact O-N 2.87Å; I63-L66 PolarHBondContact O-N 3.11Å; L66-K70 WeakPolarHBondContact O-CG 3.34Å; L66-K70 PolarHBondContact O-N 2.76Å; L66-I81 HydrophobicContact CD1-CG2 4.39Å; L66-I81 HydrophobicContact CD2-CG2 4.22Å; L66-L84 HydrophobicContact CD1-CD2 3.98Å; L66-L84 HydrophobicContact CD1-CG 4.32Å
67I91.6Very high86.3Confident99 Ų9970.9 Ų70.951%0.50838%0.376SS..Hα-helixtrans-64.4-51.3174.4-67.1165.5000109.4I63 E64 K69 K70 T71I63-I67 HydrophobicContact CG2-CD1 3.83Å; I63-I67 HydrophobicContact CG2-CG1 4.49Å; I63-I67 VanDerWaalsContact O-CG1 3.31Å; I63-I67 WeakPolarHBondContact O-CG1 3.17Å; I63-I67 PolarHBondContact O-N 3.42Å; E64-I67 PolarHBondContact O-N 2.79Å; I67-K69 VanDerWaalsContact C-N 3.31Å; I67-K69 PolarHBondContact O-N 3.11Å; I67-K70 WeakPolarHBondContact O-CB 3.38Å; I67-K70 PolarHBondContact O-N 3.21Å; I67-K70 VanDerWaalsContact O-N 3.08Å; I67-T71 PolarHBondContact O-N 3.39Å; I67-T71 VanDerWaalsContact O-N 3.08Å; I67-T71 PolarHBondContact O-OG1 3.17Å; I67-T71 VanDerWaalsContact O-OG1 3.09Å
68K89.1Confident85.6Confident92 Ų9271.2 Ų71.240%0.438%0.378SS..Hα-helixtrans-63.9-34.7-179.3-64.2171.2-174.1167.60112.7E64 A65 K70 T71 G72 A73 F75E64-K68 VanDerWaalsContact O-CG 3.26Å; E64-K68 WeakPolarHBondContact O-CG 3.2Å; E64-K68 PolarHBondContact O-N 3.03Å; E64-K68 IonicContact OE2-NZ 3.11Å; A65-K68 PolarHBondContact O-N 2.96Å; K68-K70 VanDerWaalsContact C-N 3.33Å; K68-K70 PolarHBondContact O-N 3.42Å; K68-T71 CarbonylContact O-C 3.49Å; K68-T71 WeakPolarHBondContact O-CA 3.13Å; K68-T71 WeakPolarHBondContact O-CB 3.31Å; K68-T71 PolarHBondContact O-N 2.85Å; K68-T71 VanDerWaalsContact O-N 3.1Å; K68-G72 PolarHBondContact O-N 2.88Å; K68-G72 VanDerWaalsContact O-N 3.17Å; K68-A73 HydrophobicContact CB-CB 4.07Å; K68-A73 WeakPolarHBondContact O-CB 3.47Å; K68-A73 PolarHBondContact O-N 3.02Å; K68-F75 HydrophobicContact CB-CD2 4.23Å; K68-F75 HydrophobicContact CB-CE2 3.42Å; K68-F75 VanDerWaalsContact CB-CE2 3.42Å; K68-F75 HydrophobicContact CB-CZ 4.18Å; K68-F75 HydrophobicContact CD-CE2 3.63Å; K68-F75 HydrophobicContact CD-CZ 3.45Å; K68-F75 VanDerWaalsContact CD-CZ 3.45Å; K68-F75 HydrophobicContact CG-CE2 4.16Å; K68-F75 HydrophobicContact CG-CZ 4.45Å
69K86.2Confident84.6Confident84 Ų8475.5 Ų75.537%0.36540%0.401SS..Hα-helixtrans-59.8-41.9172.5-173-179.3-176.41780111.5A65 I67 T71 G72 D82A65-K69 VanDerWaalsContact O-CB 3.26Å; A65-K69 WeakPolarHBondContact O-CB 3.42Å; A65-K69 PolarHBondContact O-N 3.17Å; I67-K69 VanDerWaalsContact C-N 3.31Å; I67-K69 PolarHBondContact O-N 3.11Å; K69-T71 VanDerWaalsContact C-N 3.29Å; K69-T71 PolarHBondContact O-N 2.93Å; K69-G72 PolarHBondContact O-N 3.43Å; K69-G72 VanDerWaalsContact O-N 3.11Å; K69-D82 IonicContact NZ-OD1 2.77Å; K69-D82 PolarHBondContact NZ-OD1 2.83Å
70K86.1Confident83.9Confident188 Ų18872.5 Ų72.582%0.81739%0.389SS*.Hα-helixtrans-66.7-30.7173.9-70.3177.8-179.6-175.60112.7L66 I67 K68 G72L66-K70 WeakPolarHBondContact O-CG 3.34Å; L66-K70 PolarHBondContact O-N 2.76Å; I67-K70 WeakPolarHBondContact O-CB 3.38Å; I67-K70 PolarHBondContact O-N 3.21Å; I67-K70 VanDerWaalsContact O-N 3.08Å; K68-K70 VanDerWaalsContact C-N 3.33Å; K68-K70 PolarHBondContact O-N 3.42Å; K70-G72 PolarHBondContact O-N 2.84Å
71T88.3Confident83.7Confident117 Ų11767.3 Ų67.372%0.71837%0.365SS*.THydrogen-bonded Turntrans-75.9-4.2173.3-44.40000112.9I67 K68 K69I67-T71 PolarHBondContact O-N 3.39Å; I67-T71 VanDerWaalsContact O-N 3.08Å; I67-T71 PolarHBondContact O-OG1 3.17Å; I67-T71 VanDerWaalsContact O-OG1 3.09Å; K68-T71 CarbonylContact O-C 3.49Å; K68-T71 WeakPolarHBondContact O-CA 3.13Å; K68-T71 WeakPolarHBondContact O-CB 3.31Å; K68-T71 PolarHBondContact O-N 2.85Å; K68-T71 VanDerWaalsContact O-N 3.1Å; K69-T71 VanDerWaalsContact C-N 3.29Å; K69-T71 PolarHBondContact O-N 2.93Å
72G82Confident83.4Confident62 Ų6270.8 Ų70.864%0.63938%0.382SS*.THydrogen-bonded Turntrans94.85.5177.500000115K68 K69 K70 V74K68-G72 PolarHBondContact O-N 2.88Å; K68-G72 VanDerWaalsContact O-N 3.17Å; K69-G72 PolarHBondContact O-N 3.43Å; K69-G72 VanDerWaalsContact O-N 3.11Å; K70-G72 PolarHBondContact O-N 2.84Å; G72-V74 PolarHBondContact O-N 3.26Å
73A79.3Confident83.2Confident41 Ų4173.1 Ų73.134%0.33940%0.399SS..  trans-75.7126.1172.600000110.3K68 F75K68-A73 HydrophobicContact CB-CB 4.07Å; K68-A73 WeakPolarHBondContact O-CB 3.47Å; K68-A73 PolarHBondContact O-N 3.02Å; A73-F75 HydrophobicContact CB-CD2 4.22Å; A73-F75 HydrophobicContact CB-CE2 3.71Å; A73-F75 PolarHBondContact O-N 3.49Å
74V70.2Confident83Confident134 Ų13474.9 Ų74.981%0.81241%0.409SS*.  trans-79.2120.7174.3-176.30000108.5G72G72-V74 PolarHBondContact O-N 3.26Å
75F68.2Low82.8Confident78 Ų7878.5 Ų78.534%0.34242%0.423SS..  trans-111.1115.8170.3-80-88.1000109.3K68 A73 L78K68-F75 HydrophobicContact CB-CD2 4.23Å; K68-F75 HydrophobicContact CB-CE2 3.42Å; K68-F75 VanDerWaalsContact CB-CE2 3.42Å; K68-F75 HydrophobicContact CB-CZ 4.18Å; K68-F75 HydrophobicContact CD-CE2 3.63Å; K68-F75 HydrophobicContact CD-CZ 3.45Å; K68-F75 VanDerWaalsContact CD-CZ 3.45Å; K68-F75 HydrophobicContact CG-CE2 4.16Å; K68-F75 HydrophobicContact CG-CZ 4.45Å; A73-F75 HydrophobicContact CB-CD2 4.22Å; A73-F75 HydrophobicContact CB-CE2 3.71Å; A73-F75 PolarHBondContact O-N 3.49Å; F75-L78 HydrophobicContact CB-CD1 4.27Å
76E70.5Confident82.8Confident187 Ų18779.8 Ų79.887%0.87443%0.429SS*.THydrogen-bonded Turntrans-70.3126.2170.5-63.2-178.9171.100109.1
77G71Confident82.9Confident23 Ų2380 Ų8024%0.23743%0.431CS..THydrogen-bonded Turntrans113.80.2176.800000116.8Y57Y57-G77 PolarHBondContact OH-O 3.23Å
78L79.5Confident83.1Confident8 Ų878 Ų784%0.04242%0.419CS..  trans-97.930.8173.2-68.3-175.9000113.9L39 A65 F75 C80 I81L39-L78 HydrophobicContact CD1-CD2 4.1Å; L39-L78 HydrophobicContact CD1-CG 4.24Å; L39-L78 HydrophobicContact CD2-CD2 4.07Å; A65-L78 HydrophobicContact CB-CD1 3.74Å; F75-L78 HydrophobicContact CB-CD1 4.27Å; L78-C80 PolarHBondContact O-N 3.23Å; L78-I81 HydrophobicContact CD2-CB 4.33Å; L78-I81 HydrophobicContact CD2-CD1 4Å; L78-I81 PolarHBondContact O-N 2.78Å; L78-I81 VanDerWaalsContact O-N 3.13Å
79D74.7Confident83.3Confident94 Ų9478.3 Ų78.350%0.50342%0.422SS..THydrogen-bonded Turntrans-53.1-25.2-168.5-48.4-18.1000115.4R181D79-R181 IonicContact OD2-NH2 3.87Å
80C79.4Confident83.7Confident8 Ų875.2 Ų75.25%0.05441%0.409CS..THydrogen-bonded Turntrans-121.7-1.6-172.748.70000113.8S51 L53 L78 R188S51-C80 PolarHBondContact OG-SG 2.96Å; L53-C80 HydrophobicContact CD1-CB 3.8Å; L53-C80 WeakPolarHBondContact CD1-SG 3.2Å; L53-C80 HydrophobicContact CG-CB 3.84Å; L53-C80 VanDerWaalsContact CG-SG 3.53Å; L78-C80 PolarHBondContact O-N 3.23Å; C80-R188 PolarHBondContact O-NH2 3.29Å; C80-R188 VanDerWaalsContact O-NH2 3.12Å
81I89.3Confident83.9Confident0 Ų072.2 Ų72.20%040%0.396CS..  trans-110.7103.5-174.6-55.5170.9000108.5Y57 V62 L66 L78 V87Y57-I81 HydrophobicContact CD2-CD1 4.15Å; Y57-I81 HydrophobicContact CE2-CD1 3.79Å; V62-I81 HydrophobicContact CG1-CG2 4.04Å; L66-I81 HydrophobicContact CD1-CG2 4.39Å; L66-I81 HydrophobicContact CD2-CG2 4.22Å; L78-I81 HydrophobicContact CD2-CB 4.33Å; L78-I81 HydrophobicContact CD2-CD1 4Å; L78-I81 PolarHBondContact O-N 2.78Å; L78-I81 VanDerWaalsContact O-N 3.13Å; I81-V87 HydrophobicContact CB-CG2 4.35Å; I81-V87 HydrophobicContact CD1-CG2 3.83Å; I81-V87 HydrophobicContact CG1-CG2 3.81Å; I81-V87 HydrophobicContact CG2-CG2 3.63Å
82D87.1Confident84Confident79 Ų7968 Ų6842%0.42237%0.369SS..SBendtrans-111.2-26.5173.7-66.4-52.3000111.5K69 D86 R188K69-D82 IonicContact NZ-OD1 2.77Å; K69-D82 PolarHBondContact NZ-OD1 2.83Å; D82-D86 PolarHBondContact N-OD2 3.3Å; D82-R188 IonicContact OD2-CZ 2.88Å; D82-R188 IonicContact OD2-NH1 3.05Å; D82-R188 PolarHBondContact OD2-NH1 2.88Å; D82-R188 IonicContact OD2-NH2 2.69Å; D82-R188 PolarHBondContact OD2-NH2 3.13Å
83S88.7Confident84.3Confident52 Ų5267.6 Ų67.636%0.36435%0.354SS..SBendtrans-136162.1178.7-169.60000112K85 D86S83-K85 PolarHBondContact O-N 3.45Å; S83-K85 VanDerWaalsContact O-N 3.08Å; S83-D86 PolarHBondContact N-OD2 2.89Å; S83-D86 PolarHBondContact O-N 3.28Å
84L88.4Confident84.8Confident105 Ų10571.5 Ų71.555%0.5536%0.363SS..G310 helixtrans-59.9-16.7170.5-66.6172.7000112.8I63 L66I63-L84 HydrophobicContact CG1-CD2 4.07Å; L66-L84 HydrophobicContact CD1-CD2 3.98Å; L66-L84 HydrophobicContact CD1-CG 4.32Å
85K88.8Confident85.6Confident176 Ų17665.8 Ų65.877%0.76533%0.328SS*.G310 helixtrans-75.6-21.6175.9-59.3-176.8-177-174.60113.7S83 V87S83-K85 PolarHBondContact O-N 3.45Å; S83-K85 VanDerWaalsContact O-N 3.08Å; K85-V87 PolarHBondContact O-N 2.85Å
86D90.1Very high86.4Confident30 Ų3067.8 Ų67.816%0.1635%0.349CS..G310 helixtrans-80.2-3.5-178.9-60-40.5000112.5D82 S83 W136D82-D86 PolarHBondContact N-OD2 3.3Å; S83-D86 PolarHBondContact N-OD2 2.89Å; S83-D86 PolarHBondContact O-N 3.28Å; D86-W136 VanDerWaalsContact O-CH2 3.32Å; D86-W136 WeakPolarHBondContact O-CH2 3.45Å
87V93.4Very high86.9Confident22 Ų2262.2 Ų62.213%0.13334%0.335CS..EExtended strand (participates in β ladder)trans-123.5135.6-170.9175.40000108.5V49 A50 V62 I81 K85V49-V87 HydrophobicContact CB-CG1 3.3Å; V49-V87 HydrophobicContact CG1-CG1 3.95Å; V49-V87 HydrophobicContact CG2-CG1 3.37Å; A50-V87 WeakPolarHBondContact O-CA 3.41Å; V62-V87 HydrophobicContact CG1-CG2 4.32Å; I81-V87 HydrophobicContact CB-CG2 4.35Å; I81-V87 HydrophobicContact CD1-CG2 3.83Å; I81-V87 HydrophobicContact CG1-CG2 3.81Å; I81-V87 HydrophobicContact CG2-CG2 3.63Å; K85-V87 PolarHBondContact O-N 2.85Å
88K94.5Very high87.2Confident58 Ų5862.8 Ų62.825%0.25233%0.33SS..EExtended strand (participates in β ladder)trans-114.3130.2179.4-17171.8175.6-153.60110.2V49 A50 W136 S137V49-K88 CarbonylContact C-O 3.31Å; V49-K88 VanDerWaalsContact CA-O 3.28Å; V49-K88 WeakPolarHBondContact CA-O 3.44Å; A50-K88 PolarHBondContact N-O 3.36Å; A50-K88 PolarHBondContact O-N 3.46Å; K88-W136 HydrophobicContact CB-CD2 4.49Å; K88-W136 HydrophobicContact CB-CE3 3.92Å; K88-W136 HydrophobicContact CB-CH2 3.78Å; K88-W136 HydrophobicContact CB-CZ2 4.32Å; K88-W136 HydrophobicContact CB-CZ3 3.58Å; K88-W136 VanDerWaalsContact CE-O 3.25Å; K88-W136 WeakPolarHBondContact CE-O 3.25Å; K88-W136 PolarHBondContact NZ-O 2.84Å; K88-S137 PolarHBondContact NZ-O 3.16Å
89E94.9Very high86.9Confident99 Ų9966.5 Ų66.546%0.46335%0.35SS..EExtended strand (participates in β ladder)trans-68.4129.5170.8-67.4-178.5-17100110.7V49 K59V49-E89 HydrophobicContact CG1-CG 3.91Å; K59-E89 WeakPolarHBondContact CE-OE1 3.41Å; K59-E89 IonicContact NZ-OE1 2.65Å; K59-E89 PolarHBondContact NZ-OE1 2.98Å
90L92.9Very high86.4Confident19 Ų1966.2 Ų66.210%0.09935%0.352CS..  trans-90.7132.4-177.3-61.3-176.5000111.3V48 A50 M56 L92 V134 G139 V141V48-L90 HydrophobicContact CG1-CD1 4.11Å; V48-L90 PolarHBondContact O-N 3.06Å; A50-L90 HydrophobicContact CB-CD1 3.99Å; A50-L90 HydrophobicContact CB-CD2 3.67Å; A50-L90 HydrophobicContact CB-CG 4.01Å; M56-L90 HydrophobicContact CG-CD1 4.18Å; M56-L90 HydrophobicContact SD-CD1 3.9Å; L90-L92 HydrophobicContact CB-CD2 4.23Å; L90-L92 HydrophobicContact CB-CG 4.02Å; L90-L92 HydrophobicContact CD1-CD2 4.42Å; L90-L92 PolarHBondContact O-N 2.68Å; L90-V134 HydrophobicContact CD2-CB 4.3Å; L90-V134 HydrophobicContact CD2-CG1 3.51Å; L90-V134 HydrophobicContact CD2-CG2 3.72Å; L90-G139 WeakPolarHBondContact CA-O 3.31Å; L90-V141 HydrophobicContact CB-CG2 3.99Å; L90-V141 HydrophobicContact CD1-CG2 4.08Å; L90-V141 HydrophobicContact CD2-CG2 3.79Å; L90-V141 HydrophobicContact CG-CG2 4.17Å
91K91.2Very high85.4Confident124 Ų12473.5 Ų73.554%0.53938%0.382SS..BIsolated β-bridgetrans-90.192.1167.7-64.7-179.3-176.9178.20108.7G139K91-G139 PolarHBondContact N-O 2.79Å
92L89.5Confident83.7Confident29 Ų2975.6 Ų75.615%0.15240%0.397CS..PPolyproline II helixtrans-95.2135.3177.5-58.9175.3000110.7V48 L90 Y117 M126 V141V48-L92 HydrophobicContact CB-CD1 3.98Å; V48-L92 HydrophobicContact CG1-CD1 4.29Å; V48-L92 HydrophobicContact CG2-CD1 4.06Å; L90-L92 HydrophobicContact CB-CD2 4.23Å; L90-L92 HydrophobicContact CB-CG 4.02Å; L90-L92 HydrophobicContact CD1-CD2 4.42Å; L90-L92 PolarHBondContact O-N 2.68Å; L92-Y117 HydrophobicContact CB-CD1 3.36Å; L92-Y117 HydrophobicContact CB-CE1 3.71Å; L92-Y117 HydrophobicContact CB-CG 3.85Å; L92-Y117 HydrophobicContact CD1-CD1 4.03Å; L92-Y117 HydrophobicContact CD1-CD2 3.79Å; L92-Y117 HydrophobicContact CD1-CE1 4.05Å; L92-Y117 HydrophobicContact CD1-CE2 3.86Å; L92-Y117 HydrophobicContact CD1-CG 3.89Å; L92-Y117 HydrophobicContact CG-CD1 4.29Å; L92-Y117 HydrophobicContact CG-CG 4.38Å; L92-M126 HydrophobicContact CD2-CE 3.76Å; L92-M126 HydrophobicContact CD2-SD 3.77Å; L92-V141 HydrophobicContact CD2-CB 3.79Å; L92-V141 HydrophobicContact CD2-CG1 4.19Å; L92-V141 HydrophobicContact CD2-CG2 3.47Å; L92-V141 VanDerWaalsContact CD2-CG2 3.47Å
93T89.1Confident82.1Confident53 Ų5374 Ų7433%0.32539%0.391SS..EExtended strand (participates in β ladder)trans-89.9127.9173.7-55.80000109.1Y117 M118T93-Y117 VanDerWaalsContact O-CA 3.29Å; T93-Y117 WeakPolarHBondContact O-CA 3.3Å; T93-M118 HydrophobicContact CG2-CG 4.36Å; T93-M118 PolarHBondContact O-N 2.89Å
94K89.2Confident80.5Confident124 Ų12479.4 Ų79.454%0.53941%0.41SS..EExtended strand (participates in β ladder)trans-71140.6178.3-66.7-169.8174.8-168.70110.8E116 Y117K94-E116 WeakPolarHBondContact CA-O 3.45Å; K94-Y117 HydrophobicContact CG-CE1 4.36Å
95N88.4Confident78.8Confident14 Ų1478.5 Ų78.58%0.07541%0.409CS..PPolyproline II helixtrans-79.9122.2171.5-175.22.5000109.9A97 Y98 A115 E116 M118 E125N95-A97 PolarHBondContact O-N 3.45Å; N95-A97 WeakPolarHBondContact OD1-CB 3.24Å; N95-A97 PolarHBondContact OD1-N 3.32Å; N95-Y98 WeakPolarHBondContact O-CB 3.47Å; N95-Y98 PolarHBondContact O-N 3.11Å; N95-A115 VanDerWaalsContact CB-O 3.28Å; N95-A115 WeakPolarHBondContact CB-O 3.29Å; N95-A115 PolarHBondContact ND2-O 2.65Å; N95-A115 VanDerWaalsContact ND2-O 3.12Å; N95-E116 PolarHBondContact N-O 3.36Å; N95-M118 HydrophobicContact CB-CB 4.34Å; N95-M118 HydrophobicContact CB-CG 4.36Å; N95-M118 HydrophobicContact CB-SD 4.36Å; N95-E125 PolarHBondContact ND2-OE1 3.17Å
96P83.9Confident77.2Confident120 Ų12077.3 Ų77.378%0.77942%0.416SS*.THydrogen-bonded Turntrans-64.8-23.9175.527-35.1000113.1Y98P96-Y98 PolarHBondContact O-N 3.4Å
97A81Confident75.3Confident70 Ų7079 Ų7958%0.57944%0.441SS*.THydrogen-bonded Turntrans-75.6-9.8177.500000113.5N95 D99N95-A97 PolarHBondContact O-N 3.45Å; N95-A97 WeakPolarHBondContact OD1-CB 3.24Å; N95-A97 PolarHBondContact OD1-N 3.32Å; A97-D99 PolarHBondContact O-N 2.85Å
98Y77.8Confident73.2Confident35 Ų3581.1 Ų81.114%0.13746%0.457CS..  trans-84.298.7-178.9-175.9-100.3000110.9R43 N95 P96 T100 V114 E116R43-Y98 PolarHBondContact NH2-OH 2.74Å; N95-Y98 WeakPolarHBondContact O-CB 3.47Å; N95-Y98 PolarHBondContact O-N 3.11Å; P96-Y98 PolarHBondContact O-N 3.4Å; Y98-T100 HydrophobicContact CE1-CG2 4.33Å; Y98-T100 PolarHBondContact O-N 3.34Å; Y98-V114 HydrophobicContact CD2-CG1 4.13Å; Y98-E116 HydrophobicContact CD1-CB 3.87Å; Y98-E116 HydrophobicContact CD1-CG 3.76Å; Y98-E116 HydrophobicContact CD2-CB 4.14Å; Y98-E116 HydrophobicContact CE1-CB 3.74Å; Y98-E116 HydrophobicContact CE1-CG 3.67Å; Y98-E116 HydrophobicContact CE2-CB 4.04Å; Y98-E116 HydrophobicContact CG-CB 4.05Å; Y98-E116 HydrophobicContact CG-CG 4.38Å
99D71.9Confident71.3Confident85 Ų8587.8 Ų87.846%0.45549%0.488SS..  trans-83.6112.9170.8-170.3-1000110.5A97 K101 S102A97-D99 PolarHBondContact O-N 2.85Å; D99-K101 PolarHBondContact O-N 2.92Å; D99-K101 WeakPolarHBondContact OD1-CB 3.27Å; D99-K101 PolarHBondContact OD1-N 2.86Å; D99-S102 PolarHBondContact O-N 2.76Å; D99-S102 PolarHBondContact O-OG 2.99Å
100T65.5Low69.4Low89 Ų8986.7 Ų86.755%0.54648%0.483SS..THydrogen-bonded Turntrans-62-29.7177.9-250000112Y98 S102 T103Y98-T100 HydrophobicContact CE1-CG2 4.33Å; Y98-T100 PolarHBondContact O-N 3.34Å; T100-S102 VanDerWaalsContact C-N 3.32Å; T100-S102 PolarHBondContact O-N 3.45Å; T100-T103 PolarHBondContact O-N 3.21Å
101K57.8Low68.1Low160 Ų16090.5 Ų90.570%0.69650%0.504SS*.THydrogen-bonded Turntrans-68.8-30.7-177.7-64.4179.8178.91790112.8D99 T103D99-K101 PolarHBondContact O-N 2.92Å; D99-K101 WeakPolarHBondContact OD1-CB 3.27Å; D99-K101 PolarHBondContact OD1-N 2.86Å; K101-T103 VanDerWaalsContact C-N 3.32Å; K101-T103 PolarHBondContact O-N 3.42Å
102S53.8Low67Low45 Ų4587.6 Ų87.632%0.31550%0.499SS..G310 helixtrans-60.1-43.1179.767.50000111.3D99 T100 E104 V105 H110D99-S102 PolarHBondContact O-N 2.76Å; D99-S102 PolarHBondContact O-OG 2.99Å; T100-S102 VanDerWaalsContact C-N 3.32Å; T100-S102 PolarHBondContact O-N 3.45Å; S102-E104 PolarHBondContact O-N 3.39Å; S102-E104 VanDerWaalsContact O-N 3.13Å; S102-V105 PolarHBondContact O-N 3.35Å; S102-H110 VanDerWaalsContact C-CE1 3.43Å; S102-H110 PolarHBondContact O-CE1 2.85Å
103T53.9Low66.2Low46 Ų4689.5 Ų89.528%0.28251%0.509SS..G310 helixtrans-69-18.6-169.4-39.20000114.5T100 K101T100-T103 PolarHBondContact O-N 3.21Å; K101-T103 VanDerWaalsContact C-N 3.32Å; K101-T103 PolarHBondContact O-N 3.42Å
104E54.7Low65.8Low164 Ų16489 Ų8977%0.76651%0.506SS*.G310 helixtrans-83.1-20.3179.9-66.4-178.6176.400112.9S102 T106S102-E104 PolarHBondContact O-N 3.39Å; S102-E104 VanDerWaalsContact O-N 3.13Å; E104-T106 PolarHBondContact O-N 2.98Å
105V53.5Low65.6Low86 Ų8683.3 Ų83.352%0.52148%0.482SS..SBendtrans-85.9108.2-179.5-173.40000109.4S102 G107 S108 H110S102-V105 PolarHBondContact O-N 3.35Å; V105-G107 PolarHBondContact O-N 3.05Å; V105-S108 PolarHBondContact O-N 2.75Å; V105-H110 PolarHBondContact O-NE2 2.79Å
106T53.6Low65.6Low152 Ų15285.2 Ų85.293%0.93349%0.49SS*.THydrogen-bonded Turntrans-63.824.8-174.1-32.90000115.8E104E104-T106 PolarHBondContact O-N 2.98Å
107G50.6Low66Low66 Ų6680.1 Ų80.168%0.6846%0.456SS*.THydrogen-bonded Turntrans-154.5-2.2-176.600000116.4V105V105-G107 PolarHBondContact O-N 3.05Å
108S49.8Very low66.5Low65 Ų6578.6 Ų78.646%0.45544%0.437SS..SBendtrans-79.9137.1172.8-65.60000109.7V105 H110V105-S108 PolarHBondContact O-N 2.75Å; S108-H110 VanDerWaalsContact C-N 3.27Å; S108-H110 PolarHBondContact O-CD2 3.22Å; S108-H110 VanDerWaalsContact O-CD2 3.31Å; S108-H110 PolarHBondContact O-N 2.92Å; S108-H110 PolarHBondContact O-NE2 2.97Å
109H53.5Low67.2Low198 Ų19877 Ų7792%0.91743%0.431SS*.  trans-60.789.6171.6-79.3-92.9000109.4D111H109-D111 PolarHBondContact O-N 3.49Å; H109-D111 VanDerWaalsContact O-N 3.13Å
110H55.8Low68.1Low76 Ų7675.3 Ų75.335%0.35242%0.424SS..  trans-67.8110.7175.4-64.6-47.3000108.3S102 V105 S108 S112S102-H110 VanDerWaalsContact C-CE1 3.43Å; S102-H110 PolarHBondContact O-CE1 2.85Å; V105-H110 PolarHBondContact O-NE2 2.79Å; S108-H110 VanDerWaalsContact C-N 3.27Å; S108-H110 PolarHBondContact O-CD2 3.22Å; S108-H110 VanDerWaalsContact O-CD2 3.31Å; S108-H110 PolarHBondContact O-N 2.92Å; S108-H110 PolarHBondContact O-NE2 2.97Å; H110-S112 PolarHBondContact O-N 2.98Å
111D66.7Low69.3Low100 Ų10074.1 Ų74.154%0.53541%0.414SS..  trans-61.3109.8169.1-172-3000107.4H109 N113 V114H109-D111 PolarHBondContact O-N 3.49Å; H109-D111 VanDerWaalsContact O-N 3.13Å; D111-N113 PolarHBondContact O-N 3.11Å; D111-N113 WeakPolarHBondContact OD1-CB 3.46Å; D111-N113 PolarHBondContact OD1-N 2.85Å; D111-V114 HydrophobicContact CB-CG2 3.95Å; D111-V114 PolarHBondContact O-N 2.77Å
112S66.7Low70.9Confident62 Ų6268.4 Ų68.443%0.43440%0.397SS..THydrogen-bonded Turntrans-60.4-17.6179.7-650000111.4K35 H110K35-S112 PolarHBondContact NZ-O 3.31Å; H110-S112 PolarHBondContact O-N 2.98Å
113N72.8Confident72.6Confident70 Ų7068.4 Ų68.437%0.37440%0.404SS..THydrogen-bonded Turntrans-9212.9177.9-162.543.8000114D111 N127D111-N113 PolarHBondContact O-N 3.11Å; D111-N113 WeakPolarHBondContact OD1-CB 3.46Å; D111-N113 PolarHBondContact OD1-N 2.85Å; N113-N127 PolarHBondContact O-ND2 2.69Å; N113-N127 PolarHBondContact OD1-ND2 2.8Å; N113-N127 VanDerWaalsContact OD1-ND2 3.14Å
114V80.8Confident74.4Confident42 Ų4267.4 Ų67.426%0.25540%0.398SS..  trans-100.3118.9164.5-175.40000109K35 Y98 D111 E125K35-V114 PolarHBondContact NZ-O 3.29Å; Y98-V114 HydrophobicContact CD2-CG1 4.13Å; D111-V114 HydrophobicContact CB-CG2 3.95Å; D111-V114 PolarHBondContact O-N 2.77Å; V114-E125 VanDerWaalsContact CA-OE2 3.32Å; V114-E125 WeakPolarHBondContact CA-OE2 3.21Å
115A85.3Confident76.1Confident4 Ų461.7 Ų61.73%0.03337%0.371CS..  trans-102.3150.5174.500000112.2N95 Y117 E125 M126 N127N95-A115 VanDerWaalsContact CB-O 3.28Å; N95-A115 WeakPolarHBondContact CB-O 3.29Å; N95-A115 PolarHBondContact ND2-O 2.65Å; N95-A115 VanDerWaalsContact ND2-O 3.12Å; A115-Y117 PolarHBondContact O-N 3.18Å; A115-E125 HydrophobicContact CB-CB 4.27Å; A115-E125 PolarHBondContact N-OE2 2.97Å; A115-E125 VanDerWaalsContact N-OE2 3.11Å; A115-M126 HydrophobicContact CB-CB 4.35Å; A115-N127 WeakPolarHBondContact CA-OD1 3.5Å; A115-N127 WeakPolarHBondContact CB-OD1 3.04Å; A115-N127 PolarHBondContact N-OD1 3.05Å
116E88Confident77.7Confident54 Ų5458.1 Ų58.125%0.25235%0.349SS..SBendtrans-64.8-26.1172.6-175.1174.7174.500112.7K94 N95 Y98K94-E116 WeakPolarHBondContact CA-O 3.45Å; N95-E116 PolarHBondContact N-O 3.36Å; Y98-E116 HydrophobicContact CD1-CB 3.87Å; Y98-E116 HydrophobicContact CD1-CG 3.76Å; Y98-E116 HydrophobicContact CD2-CB 4.14Å; Y98-E116 HydrophobicContact CE1-CB 3.74Å; Y98-E116 HydrophobicContact CE1-CG 3.67Å; Y98-E116 HydrophobicContact CE2-CB 4.04Å; Y98-E116 HydrophobicContact CG-CB 4.05Å; Y98-E116 HydrophobicContact CG-CG 4.38Å
117Y92Very high79.2Confident13 Ų1351 Ų515%0.05131%0.305CS..EExtended strand (participates in β ladder)trans-123.7147.3-174.8-56.9-70.1000112.3R46 L92 T93 K94 A115 M126R46-Y117 VanDerWaalsContact CG-OH 3.3Å; R46-Y117 WeakPolarHBondContact CG-OH 3.44Å; L92-Y117 HydrophobicContact CB-CD1 3.36Å; L92-Y117 HydrophobicContact CB-CE1 3.71Å; L92-Y117 HydrophobicContact CB-CG 3.85Å; L92-Y117 HydrophobicContact CD1-CD1 4.03Å; L92-Y117 HydrophobicContact CD1-CD2 3.79Å; L92-Y117 HydrophobicContact CD1-CE1 4.05Å; L92-Y117 HydrophobicContact CD1-CE2 3.86Å; L92-Y117 HydrophobicContact CD1-CG 3.89Å; L92-Y117 HydrophobicContact CG-CD1 4.29Å; L92-Y117 HydrophobicContact CG-CG 4.38Å; T93-Y117 VanDerWaalsContact O-CA 3.29Å; T93-Y117 WeakPolarHBondContact O-CA 3.3Å; K94-Y117 HydrophobicContact CG-CE1 4.36Å; A115-Y117 PolarHBondContact O-N 3.18Å; Y117-M126 VanDerWaalsContact CB-SD 3.54Å; Y117-M126 WeakPolarHBondContact O-CB 3.39Å; Y117-M126 PolarHBondContact O-N 3.12Å
118M92.2Very high80.9Confident39 Ų3948.4 Ų48.419%0.19228%0.278CS..EExtended strand (participates in β ladder)trans-135.7158.3-179.566.5179.3-67.900112.2T93 N95 V124T93-M118 HydrophobicContact CG2-CG 4.36Å; T93-M118 PolarHBondContact O-N 2.89Å; N95-M118 HydrophobicContact CB-CB 4.34Å; N95-M118 HydrophobicContact CB-CG 4.36Å; N95-M118 HydrophobicContact CB-SD 4.36Å; M118-V124 CarbonylContact C-O 3.53Å; M118-V124 WeakPolarHBondContact CA-O 3.48Å
119C92.6Very high82.7Confident0 Ų048.8 Ų48.80%028%0.275CS..  trans-70.3126.5169.5-173.50000109.7I121 A122 G123 V124 F132 S143C119-I121 PolarHBondContact O-N 2.85Å; C119-A122 HydrophobicContact CB-CB 4.29Å; C119-G123 WeakPolarHBondContact O-CA 3.49Å; C119-G123 PolarHBondContact O-N 2.95Å; C119-G123 VanDerWaalsContact O-N 3.13Å; C119-V124 PolarHBondContact N-O 3.47Å; C119-F132 HydrophobicContact CB-CE1 3.69Å; C119-F132 HydrophobicContact CB-CZ 4.38Å; C119-S143 PolarHBondContact SG-N 2.91Å
120P90.9Very high84.5Confident50 Ų5045.6 Ų45.633%0.32526%0.256SS..THydrogen-bonded Turntrans-66-24178.824.8-33000113.6N157P120-N157 HydrophobicContact CG-CB 4.43Å
121I91.2Very high86.3Confident64 Ų6445.9 Ų45.933%0.32825%0.254SS..THydrogen-bonded Turntrans-97.8-55.1-172.4-61.6149.2000111C119 G123 I142 A146 I150 A156C119-I121 PolarHBondContact O-N 2.85Å; I121-G123 VanDerWaalsContact C-N 3.33Å; I121-I142 HydrophobicContact CD1-CD1 3.85Å; I121-I142 HydrophobicContact CD1-CG1 4.03Å; I121-I142 HydrophobicContact CD1-CG2 3.76Å; I121-A146 HydrophobicContact CB-CB 4.06Å; I121-A146 HydrophobicContact CG2-CB 3.79Å; I121-I150 HydrophobicContact CG2-CD1 3.78Å; I121-A156 HydrophobicContact CD1-CB 3.39Å; I121-A156 HydrophobicContact CG1-CB 4.21Å
122A90.6Very high87.6Confident40 Ų4041.1 Ų41.133%0.33123%0.229SC..THydrogen-bonded Turntrans-80.3-13.2-177.800000113.6C119 V124 S143 A146C119-A122 HydrophobicContact CB-CB 4.29Å; A122-V124 HydrophobicContact CB-CB 4.3Å; A122-V124 HydrophobicContact CB-CG2 3.75Å; A122-V124 PolarHBondContact O-N 2.93Å; A122-S143 VanDerWaalsContact CB-OG 3.25Å; A122-S143 WeakPolarHBondContact CB-OG 3.41Å; A122-A146 HydrophobicContact CB-CB 4.14Å
123G89.3Confident88.9Confident45 Ų4538.4 Ų38.446%0.46421%0.209SC..  trans67.116.8-173.400000114.2C119 I121C119-G123 WeakPolarHBondContact O-CA 3.49Å; C119-G123 PolarHBondContact O-N 2.95Å; C119-G123 VanDerWaalsContact O-N 3.13Å; I121-G123 VanDerWaalsContact C-N 3.33Å
124V91.6Very high90Very high26 Ų2635.1 Ų35.116%0.15819%0.192CC..  trans-93.3138.3-174.5177.30000111M118 C119 A122 Y130 F132M118-V124 CarbonylContact C-O 3.53Å; M118-V124 WeakPolarHBondContact CA-O 3.48Å; C119-V124 PolarHBondContact N-O 3.47Å; A122-V124 HydrophobicContact CB-CB 4.3Å; A122-V124 HydrophobicContact CB-CG2 3.75Å; A122-V124 PolarHBondContact O-N 2.93Å; V124-Y130 HydrophobicContact CG1-CD1 3.94Å; V124-Y130 HydrophobicContact CG1-CD2 3.09Å; V124-Y130 HydrophobicContact CG1-CE1 4.31Å; V124-Y130 HydrophobicContact CG1-CE2 3.55Å; V124-Y130 HydrophobicContact CG1-CG 3.3Å; V124-F132 HydrophobicContact CG1-CZ 4.34Å; V124-F132 WeakPolarHBondContact O-CZ 3.39Å
125E90.1Very high90.6Very high43 Ų4333.1 Ų33.120%0.20118%0.18CC..BIsolated β-bridgetrans-81.7147.3-178.8-63-170-179.600114.5N95 V114 A115 N127N95-E125 PolarHBondContact ND2-OE1 3.17Å; V114-E125 VanDerWaalsContact CA-OE2 3.32Å; V114-E125 WeakPolarHBondContact CA-OE2 3.21Å; A115-E125 HydrophobicContact CB-CB 4.27Å; A115-E125 PolarHBondContact N-OE2 2.97Å; A115-E125 VanDerWaalsContact N-OE2 3.11Å; E125-N127 VanDerWaalsContact C-N 3.28Å; E125-N127 VanDerWaalsContact CB-ND2 3.31Å; E125-N127 WeakPolarHBondContact CB-ND2 3.33Å; E125-N127 PolarHBondContact O-N 3.46Å; E125-N127 PolarHBondContact OE2-ND2 2.85Å
126M87.8Confident91Very high11 Ų1133.8 Ų33.85%0.05418%0.181CC..  trans-83.156.2-178.6-71.5178.869.900113.3W34 M56 L92 A115 Y117 F132 V141W34-M126 HydrophobicContact CE3-CB 3.83Å; W34-M126 HydrophobicContact CE3-CE 3.79Å; W34-M126 HydrophobicContact CE3-CG 4.34Å; W34-M126 HydrophobicContact CZ3-CB 4.1Å; W34-M126 HydrophobicContact CZ3-CE 3.55Å; W34-M126 HydrophobicContact CZ3-CG 4.13Å; M56-M126 HydrophobicContact CE-CE 4.41Å; M56-M126 HydrophobicContact SD-CE 4.25Å; L92-M126 HydrophobicContact CD2-CE 3.76Å; L92-M126 HydrophobicContact CD2-SD 3.77Å; A115-M126 HydrophobicContact CB-CB 4.35Å; Y117-M126 VanDerWaalsContact CB-SD 3.54Å; Y117-M126 WeakPolarHBondContact O-CB 3.39Å; Y117-M126 PolarHBondContact O-N 3.12Å; M126-F132 HydrophobicContact CB-CE2 4.3Å; M126-F132 HydrophobicContact CB-CZ 4.22Å; M126-F132 HydrophobicContact CG-CD1 3.92Å; M126-F132 HydrophobicContact CG-CD2 4.17Å; M126-F132 HydrophobicContact CG-CE1 3.42Å; M126-F132 VanDerWaalsContact CG-CE1 3.42Å; M126-F132 HydrophobicContact CG-CE2 3.76Å; M126-F132 HydrophobicContact CG-CG 4.26Å; M126-F132 HydrophobicContact CG-CZ 3.36Å; M126-F132 HydrophobicContact SD-CD1 4.46Å; M126-F132 HydrophobicContact SD-CE1 4.3Å; M126-V141 HydrophobicContact CE-CG1 4.03Å; M126-V141 HydrophobicContact SD-CG1 4.34Å
127N85.4Confident91.2Very high2 Ų233.1 Ų33.11%0.01118%0.183CC..SBendtrans-91.3-0.6-179.1-62.5-48.2000114.6A31 N113 A115 E125 N129A31-N127 WeakPolarHBondContact CA-O 3.37Å; N113-N127 PolarHBondContact O-ND2 2.69Å; N113-N127 PolarHBondContact OD1-ND2 2.8Å; N113-N127 VanDerWaalsContact OD1-ND2 3.14Å; A115-N127 WeakPolarHBondContact CA-OD1 3.5Å; A115-N127 WeakPolarHBondContact CB-OD1 3.04Å; A115-N127 PolarHBondContact N-OD1 3.05Å; E125-N127 VanDerWaalsContact C-N 3.28Å; E125-N127 VanDerWaalsContact CB-ND2 3.31Å; E125-N127 WeakPolarHBondContact CB-ND2 3.33Å; E125-N127 PolarHBondContact O-N 3.46Å; E125-N127 PolarHBondContact OE2-ND2 2.85Å; N127-N129 PolarHBondContact O-N 3.08Å
128G86Confident91.3Very high12 Ų1233 Ų3312%0.12418%0.184CC..SBendtrans78.62-17300000115.2W34W34-G128 VanDerWaalsContact CD1-CA 3.46Å; W34-G128 VanDerWaalsContact NE1-CA 3.26Å
129N88Confident91.3Very high74 Ų7431.2 Ų31.240%0.39618%0.175SC..SBendtrans-75.1-32.9167-69.549.3000111.6N127N127-N129 PolarHBondContact O-N 3.08Å
130Y91Very high91.4Very high130 Ų13031.2 Ų31.251%0.5118%0.175SC..SBendtrans-111.2146.2179.7-55.4-82000109.8V124 F132V124-Y130 HydrophobicContact CG1-CD1 3.94Å; V124-Y130 HydrophobicContact CG1-CD2 3.09Å; V124-Y130 HydrophobicContact CG1-CE1 4.31Å; V124-Y130 HydrophobicContact CG1-CE2 3.55Å; V124-Y130 HydrophobicContact CG1-CG 3.3Å; Y130-F132 WeakPolarHBondContact O-CD2 3.33Å
131R92.7Very high91.5Very high82 Ų8229.2 Ų29.231%0.30916%0.162SC..  trans-84.1135.1178.8-65.31716388.7-6.7109.4E144 E176R131-E144 HydrophobicContact CB-CB 4.07Å; R131-E144 WeakPolarHBondContact CB-OE2 3.38Å; R131-E144 WeakPolarHBondContact CD-OE2 3.32Å; R131-E144 IonicContact CZ-OE2 3.96Å; R131-E144 IonicContact NE-OE2 3.78Å; R131-E144 PolarHBondContact NE-OE2 3.46Å; R131-E144 PolarHBondContact O-N 2.56Å; R131-E176 IonicContact CZ-OE2 2.86Å; R131-E176 IonicContact NH1-OE2 3.52Å; R131-E176 IonicContact NH2-OE1 3.89Å; R131-E176 PolarHBondContact NH2-OE1 3.36Å; R131-E176 IonicContact NH2-OE2 2.7Å; R131-E176 PolarHBondContact NH2-OE2 3.13Å
132F94.8Very high91.7Very high0 Ų026.2 Ų26.20%015%0.146CC..EExtended strand (participates in β ladder)trans-121.8156.9174.9-66.4-113.6000110.6W34 C119 V124 M126 Y130 V141 I142 I170W34-F132 HydrophobicContact CH2-CB 3.68Å; W34-F132 AromaticContact CH2-CD2 3.46Å; W34-F132 HydrophobicContact CH2-CD2 3.46Å; W34-F132 VanDerWaalsContact CH2-CD2 3.46Å; W34-F132 HydrophobicContact CH2-CE2 4.44Å; W34-F132 AromaticContact CH2-CG 3.9Å; W34-F132 HydrophobicContact CH2-CG 3.9Å; W34-F132 HydrophobicContact CZ2-CD2 4.47Å; W34-F132 HydrophobicContact CZ3-CB 4Å; W34-F132 AromaticContact CZ3-CD2 3.56Å; W34-F132 HydrophobicContact CZ3-CD2 3.56Å; W34-F132 HydrophobicContact CZ3-CE2 4.27Å; W34-F132 AromaticContact CZ3-CG 3.92Å; W34-F132 HydrophobicContact CZ3-CG 3.92Å; C119-F132 HydrophobicContact CB-CE1 3.69Å; C119-F132 HydrophobicContact CB-CZ 4.38Å; V124-F132 HydrophobicContact CG1-CZ 4.34Å; V124-F132 WeakPolarHBondContact O-CZ 3.39Å; M126-F132 HydrophobicContact CB-CE2 4.3Å; M126-F132 HydrophobicContact CB-CZ 4.22Å; M126-F132 HydrophobicContact CG-CD1 3.92Å; M126-F132 HydrophobicContact CG-CD2 4.17Å; M126-F132 HydrophobicContact CG-CE1 3.42Å; M126-F132 VanDerWaalsContact CG-CE1 3.42Å; M126-F132 HydrophobicContact CG-CE2 3.76Å; M126-F132 HydrophobicContact CG-CG 4.26Å; M126-F132 HydrophobicContact CG-CZ 3.36Å; M126-F132 HydrophobicContact SD-CD1 4.46Å; M126-F132 HydrophobicContact SD-CE1 4.3Å; Y130-F132 WeakPolarHBondContact O-CD2 3.33Å; F132-V141 HydrophobicContact CB-CG1 4Å; F132-V141 HydrophobicContact CD1-CG1 3.99Å; F132-V141 HydrophobicContact CG-CG1 4.42Å; F132-I142 CarbonylContact C-O 3.54Å; F132-I142 WeakPolarHBondContact CA-O 3.48Å; F132-I170 HydrophobicContact CB-CD1 4.25Å; F132-I170 PolarHBondContact O-N 3.36Å
133V94.6Very high91.8Very high5 Ų524.4 Ų24.43%0.0313%0.132CC..EExtended strand (participates in β ladder)trans-126.6138-175175.40000108.1V141 I142 E144 M147 V167 V168 V169V133-V141 WeakPolarHBondContact O-CA 3.48Å; V133-I142 PolarHBondContact N-O 3.04Å; V133-I142 PolarHBondContact O-N 2.96Å; V133-E144 HydrophobicContact CG2-CB 4.19Å; V133-E144 HydrophobicContact CG2-CG 4.41Å; V133-M147 HydrophobicContact CB-CG 4.43Å; V133-V167 HydrophobicContact CG1-CB 4.46Å; V133-V167 HydrophobicContact CG1-CG1 3.34Å; V133-V168 CarbonylContact C-O 3.58Å; V133-V168 WeakPolarHBondContact CA-O 3.43Å; V133-V169 HydrophobicContact CG2-CG2 4.15Å
134V94.6Very high92Very high1 Ų124.2 Ų24.21%0.00612%0.119CC..EExtended strand (participates in β ladder)trans-104.2133.2169.1-175.90000108.5A50 L90 V141 V168 I170A50-V134 HydrophobicContact CB-CG2 4.35Å; L90-V134 HydrophobicContact CD2-CB 4.3Å; L90-V134 HydrophobicContact CD2-CG1 3.51Å; L90-V134 HydrophobicContact CD2-CG2 3.72Å; V134-V141 HydrophobicContact CG2-CG2 4.13Å; V134-V168 PolarHBondContact N-O 2.89Å; V134-V168 PolarHBondContact O-N 3.04Å; V134-I170 HydrophobicContact CG2-CD1 3.48Å; V134-I170 VanDerWaalsContact CG2-CD1 3.48Å; V134-I170 HydrophobicContact CG2-CG1 3.49Å; V134-I170 VanDerWaalsContact CG2-CG1 3.49Å
135L94.7Very high92Very high0 Ų030.5 Ų30.50%014%0.144CC..EExtended strand (participates in β ladder)trans-91.9118.5168.1-66.3174.2000109.7S137 C138 G139 C140 I142 M147 C155 Y162 D166 V167L135-S137 VanDerWaalsContact C-N 3.31Å; L135-S137 PolarHBondContact O-N 2.9Å; L135-C138 VanDerWaalsContact CB-SG 3.56Å; L135-C138 PolarHBondContact O-N 3.04Å; L135-G139 VanDerWaalsContact O-CA 3.3Å; L135-G139 WeakPolarHBondContact O-CA 3.39Å; L135-G139 PolarHBondContact O-N 2.78Å; L135-C140 PolarHBondContact N-O 3.18Å; L135-I142 HydrophobicContact CD1-CD1 4.25Å; L135-M147 HydrophobicContact CD2-CE 4.05Å; L135-C155 HydrophobicContact CD1-CB 3.69Å; L135-Y162 HydrophobicContact CD1-CD1 3.6Å; L135-Y162 HydrophobicContact CD1-CE1 3.8Å; L135-Y162 HydrophobicContact CD1-CG 4.12Å; L135-Y162 HydrophobicContact CD2-CD1 3.9Å; L135-Y162 HydrophobicContact CD2-CD2 3.55Å; L135-Y162 HydrophobicContact CD2-CE1 4.16Å; L135-Y162 HydrophobicContact CD2-CE2 3.9Å; L135-Y162 HydrophobicContact CD2-CG 3.57Å; L135-Y162 HydrophobicContact CG-CD1 4.36Å; L135-Y162 HydrophobicContact CG-CG 4.4Å; L135-D166 WeakPolarHBondContact CA-O 3.28Å; L135-V167 HydrophobicContact CD2-CG2 3.92Å
136W93.1Very high92.1Very high18 Ų1828.7 Ų28.77%0.06814%0.137CC..THydrogen-bonded Turntrans-66.6-30.1-177.4-86.282.1000114A50 S51 R52 D86 K88 D166A50-W136 WeakPolarHBondContact O-CH2 3.44Å; S51-W136 WeakPolarHBondContact O-CZ2 3.22Å; R52-W136 HydrophobicContact CB-CH2 4.27Å; R52-W136 HydrophobicContact CB-CZ2 3.96Å; R52-W136 HydrophobicContact CG-CD2 4.15Å; R52-W136 HydrophobicContact CG-CE3 4.11Å; R52-W136 HydrophobicContact CG-CH2 3.39Å; R52-W136 HydrophobicContact CG-CZ2 3.46Å; R52-W136 VanDerWaalsContact CG-CZ2 3.46Å; R52-W136 HydrophobicContact CG-CZ3 3.7Å; D86-W136 VanDerWaalsContact O-CH2 3.32Å; D86-W136 WeakPolarHBondContact O-CH2 3.45Å; K88-W136 HydrophobicContact CB-CD2 4.49Å; K88-W136 HydrophobicContact CB-CE3 3.92Å; K88-W136 HydrophobicContact CB-CH2 3.78Å; K88-W136 HydrophobicContact CB-CZ2 4.32Å; K88-W136 HydrophobicContact CB-CZ3 3.58Å; K88-W136 VanDerWaalsContact CE-O 3.25Å; K88-W136 WeakPolarHBondContact CE-O 3.25Å; K88-W136 PolarHBondContact NZ-O 2.84Å; W136-D166 HydrophobicContact CB-CB 4.07Å; W136-D166 PolarHBondContact N-O 3.29Å
137S93Very high92.2Very high40 Ų4029.7 Ų29.728%0.2814%0.141SC..THydrogen-bonded Turntrans-60.8-50.2177.360.10000111K88 L135 A161 Y162K88-S137 PolarHBondContact NZ-O 3.16Å; L135-S137 VanDerWaalsContact C-N 3.31Å; L135-S137 PolarHBondContact O-N 2.9Å; S137-A161 PolarHBondContact OG-O 2.91Å; S137-Y162 WeakPolarHBondContact OG-CB 3.47Å
138C92.8Very high92.4Very high12 Ų1236.1 Ų36.18%0.08117%0.169CC..THydrogen-bonded Turntrans-106.9-22.3-172.465.20000115.7L135 C140 C155 C158 T160L135-C138 VanDerWaalsContact CB-SG 3.56Å; L135-C138 PolarHBondContact O-N 3.04Å; C138-C140 VanDerWaalsContact C-N 3.33Å; C138-C140 PolarHBondContact SG-N 3.47Å; C138-C140 VanDerWaalsContact SG-N 3.42Å; C138-C140 VanDerWaalsContact SG-SG 3.67Å; C138-C155 VanDerWaalsContact SG-SG 3.68Å; C138-C158 WeakPolarHBondContact CB-SG 3.43Å; C138-T160 HydrophobicContact CB-CG2 4.36Å
139G92.4Very high92.6Very high0 Ų043.2 Ų43.20%020%0.199CC..  trans77.411.9-173.700000114.5L90 K91 L135L90-G139 WeakPolarHBondContact CA-O 3.31Å; K91-G139 PolarHBondContact N-O 2.79Å; L135-G139 VanDerWaalsContact O-CA 3.3Å; L135-G139 WeakPolarHBondContact O-CA 3.39Å; L135-G139 PolarHBondContact O-N 2.78Å
140C94.5Very high92.6Very high1 Ų142.8 Ų42.81%0.00720%0.196CC..BIsolated β-bridgetrans-76.4144.8175.6-63.60000111L135 C138 N157 C158L135-C140 PolarHBondContact N-O 3.18Å; C138-C140 VanDerWaalsContact C-N 3.33Å; C138-C140 PolarHBondContact SG-N 3.47Å; C138-C140 VanDerWaalsContact SG-N 3.42Å; C138-C140 VanDerWaalsContact SG-SG 3.67Å; C140-N157 HydrophobicContact CB-CB 4.34Å; C140-N157 PolarHBondContact SG-ND2 2.69Å; C140-C158 VanDerWaalsContact SG-SG 3.63Å
141V94.2Very high92.1Very high7 Ų745.6 Ų45.64%0.04221%0.214CC..EExtended strand (participates in β ladder)trans-109.4121.6177.4-171.90000109.3L90 L92 M126 F132 V133 V134 I170L90-V141 HydrophobicContact CB-CG2 3.99Å; L90-V141 HydrophobicContact CD1-CG2 4.08Å; L90-V141 HydrophobicContact CD2-CG2 3.79Å; L90-V141 HydrophobicContact CG-CG2 4.17Å; L92-V141 HydrophobicContact CD2-CB 3.79Å; L92-V141 HydrophobicContact CD2-CG1 4.19Å; L92-V141 HydrophobicContact CD2-CG2 3.47Å; L92-V141 VanDerWaalsContact CD2-CG2 3.47Å; M126-V141 HydrophobicContact CE-CG1 4.03Å; M126-V141 HydrophobicContact SD-CG1 4.34Å; F132-V141 HydrophobicContact CB-CG1 4Å; F132-V141 HydrophobicContact CD1-CG1 3.99Å; F132-V141 HydrophobicContact CG-CG1 4.42Å; V133-V141 WeakPolarHBondContact O-CA 3.48Å; V134-V141 HydrophobicContact CG2-CG2 4.13Å; V141-I170 HydrophobicContact CG1-CD1 3.78Å
142I94.3Very high91.6Very high1 Ų143.2 Ų43.21%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-130.3147.7-174.8-57.3175.1000108.3I121 F132 V133 L135 A146 M147I121-I142 HydrophobicContact CD1-CD1 3.85Å; I121-I142 HydrophobicContact CD1-CG1 4.03Å; I121-I142 HydrophobicContact CD1-CG2 3.76Å; F132-I142 CarbonylContact C-O 3.54Å; F132-I142 WeakPolarHBondContact CA-O 3.48Å; V133-I142 PolarHBondContact N-O 3.04Å; V133-I142 PolarHBondContact O-N 2.96Å; L135-I142 HydrophobicContact CD1-CD1 4.25Å; I142-A146 HydrophobicContact CG2-CB 3.64Å; I142-M147 HydrophobicContact CB-CG 4.13Å; I142-M147 HydrophobicContact CB-SD 4.11Å; I142-M147 HydrophobicContact CD1-SD 3.96Å; I142-M147 HydrophobicContact CG2-CG 3.83Å; I142-M147 HydrophobicContact CG2-SD 4Å
143S94Very high91.2Very high3 Ų347.1 Ų47.12%0.02124%0.242CC..EExtended strand (participates in β ladder)trans-68.5145.7173.7680000110.4C119 A122 K145 A146 M147C119-S143 PolarHBondContact SG-N 2.91Å; A122-S143 VanDerWaalsContact CB-OG 3.25Å; A122-S143 WeakPolarHBondContact CB-OG 3.41Å; S143-K145 PolarHBondContact O-N 3.31Å; S143-A146 PolarHBondContact O-N 2.94Å; S143-A146 VanDerWaalsContact O-N 3.1Å; S143-A146 WeakPolarHBondContact OG-CB 3.42Å; S143-A146 PolarHBondContact OG-N 3.16Å; S143-M147 PolarHBondContact O-N 3.06Å; S143-M147 VanDerWaalsContact O-N 3.08Å
144E92.8Very high91.1Very high41 Ų4150.2 Ų50.219%0.19226%0.261CS..Hα-helixtrans-59.1-32.7176.4-169.7-173.7159.600111.2R131 V133 M147 K148R131-E144 HydrophobicContact CB-CB 4.07Å; R131-E144 WeakPolarHBondContact CB-OE2 3.38Å; R131-E144 WeakPolarHBondContact CD-OE2 3.32Å; R131-E144 IonicContact CZ-OE2 3.96Å; R131-E144 IonicContact NE-OE2 3.78Å; R131-E144 PolarHBondContact NE-OE2 3.46Å; R131-E144 PolarHBondContact O-N 2.56Å; V133-E144 HydrophobicContact CG2-CB 4.19Å; V133-E144 HydrophobicContact CG2-CG 4.41Å; E144-M147 PolarHBondContact O-N 3.34Å; E144-K148 WeakPolarHBondContact O-CG 3.46Å; E144-K148 PolarHBondContact O-N 3.3Å; E144-K148 WeakPolarHBondContact OE1-CE 3.49Å; E144-K148 IonicContact OE1-NZ 3.36Å; E144-K148 PolarHBondContact OE1-NZ 3.07Å
145K91.9Very high91Very high157 Ų15750.3 Ų50.368%0.68326%0.262SS*.Hα-helixtrans-60.9-47.3174.6-172.5-179.8178.1-174.10112.1S143 M147 K148 E149S143-K145 PolarHBondContact O-N 3.31Å; K145-M147 VanDerWaalsContact C-N 3.32Å; K145-M147 PolarHBondContact O-N 3.05Å; K145-K148 PolarHBondContact O-N 3.11Å; K145-E149 PolarHBondContact O-N 3.26Å; K145-E149 VanDerWaalsContact O-N 3.11Å
146A92.1Very high90.6Very high6 Ų652.7 Ų52.75%0.0528%0.281CS..Hα-helixtrans-66.5-34.6177.200000112.3I121 A122 I142 S143 K148 E149 I150I121-A146 HydrophobicContact CB-CB 4.06Å; I121-A146 HydrophobicContact CG2-CB 3.79Å; A122-A146 HydrophobicContact CB-CB 4.14Å; I142-A146 HydrophobicContact CG2-CB 3.64Å; S143-A146 PolarHBondContact O-N 2.94Å; S143-A146 VanDerWaalsContact O-N 3.1Å; S143-A146 WeakPolarHBondContact OG-CB 3.42Å; S143-A146 PolarHBondContact OG-N 3.16Å; A146-K148 VanDerWaalsContact C-N 3.33Å; A146-E149 PolarHBondContact O-N 3.33Å; A146-I150 WeakPolarHBondContact O-CB 3.43Å; A146-I150 WeakPolarHBondContact O-CG1 3.48Å; A146-I150 PolarHBondContact O-N 2.89Å
147M88.8Confident90.4Very high31 Ų3155.2 Ų55.215%0.15330%0.296CS..Hα-helixtrans-67.4-32.6176.5-70.2-66.6-62.600113V133 L135 I142 S143 E144 K145 Y162V133-M147 HydrophobicContact CB-CG 4.43Å; L135-M147 HydrophobicContact CD2-CE 4.05Å; I142-M147 HydrophobicContact CB-CG 4.13Å; I142-M147 HydrophobicContact CB-SD 4.11Å; I142-M147 HydrophobicContact CD1-SD 3.96Å; I142-M147 HydrophobicContact CG2-CG 3.83Å; I142-M147 HydrophobicContact CG2-SD 4Å; S143-M147 PolarHBondContact O-N 3.06Å; S143-M147 VanDerWaalsContact O-N 3.08Å; E144-M147 PolarHBondContact O-N 3.34Å; K145-M147 VanDerWaalsContact C-N 3.32Å; K145-M147 PolarHBondContact O-N 3.05Å; M147-Y162 HydrophobicContact CE-CE1 4.25Å; M147-Y162 HydrophobicContact CE-CE2 3.91Å; M147-Y162 WeakPolarHBondContact CE-OH 3.29Å
148K90Very high90.2Very high138 Ų13855.8 Ų55.860%0.630%0.3SS*.Hα-helixtrans-76.6-34.5175.8-72.1177.6-177.2172.50112.5E144 K145 A146E144-K148 WeakPolarHBondContact O-CG 3.46Å; E144-K148 PolarHBondContact O-N 3.3Å; E144-K148 WeakPolarHBondContact OE1-CE 3.49Å; E144-K148 IonicContact OE1-NZ 3.36Å; E144-K148 PolarHBondContact OE1-NZ 3.07Å; K145-K148 PolarHBondContact O-N 3.11Å; A146-K148 VanDerWaalsContact C-N 3.33Å
149E90.6Very high90Very high160 Ų16057.8 Ų57.875%0.74832%0.322SS*.Hα-helixtrans-71.2-34.1177-162.869.5-166.100111.9K145 A146 E151K145-E149 PolarHBondContact O-N 3.26Å; K145-E149 VanDerWaalsContact O-N 3.11Å; A146-E149 PolarHBondContact O-N 3.33Å; E149-E151 PolarHBondContact O-N 3.36Å
150I87.9Confident90Very high65 Ų6560.8 Ų60.833%0.33334%0.34SS..SBendtrans-100.283.6-179.4-55.4173.9000108.3I121 A146 G152 A156I121-I150 HydrophobicContact CG2-CD1 3.78Å; A146-I150 WeakPolarHBondContact O-CB 3.43Å; A146-I150 WeakPolarHBondContact O-CG1 3.48Å; A146-I150 PolarHBondContact O-N 2.89Å; I150-G152 PolarHBondContact O-N 3.38Å; I150-A156 HydrophobicContact CD1-CB 3.53Å; I150-A156 HydrophobicContact CG2-CB 4.42Å
151E80.5Confident89.9Confident190 Ų19064 Ų6489%0.88837%0.367SS*.  trans-71.679.9172.8-63.3-173.5169.300110.3E149E149-E151 PolarHBondContact O-N 3.36Å
152G82.3Confident89.8Confident31 Ų3164.9 Ų64.932%0.3237%0.37SS..  trans-140.1157.4178.800000112.3I150 T154 Y162I150-G152 PolarHBondContact O-N 3.38Å; G152-T154 VanDerWaalsContact C-N 3.26Å; G152-Y162 PolarHBondContact O-OH 3.47Å
153S87.1Confident89.7Confident83 Ų8367.9 Ų67.958%0.5839%0.39SS*.SBendtrans-89.610.9171.3570000112.8A161 Y162S153-A161 CarbonylContact O-C 3.59Å; S153-A161 VanDerWaalsContact O-CA 3.24Å; S153-A161 WeakPolarHBondContact O-CA 3.44Å; S153-Y162 PolarHBondContact O-N 3.42Å
154T92Very high89.4Confident70 Ų7075.3 Ų75.343%0.42943%0.429SS..BIsolated β-bridgetrans-125.6140.7-176.359.70000111G152 A156 Y162G152-T154 VanDerWaalsContact C-N 3.26Å; T154-A156 PolarHBondContact O-N 2.86Å; T154-Y162 VanDerWaalsContact C-CE1 3.43Å; T154-Y162 WeakPolarHBondContact O-CE1 3.31Å
155C91.6Very high89.2Confident2 Ų277.8 Ų77.81%0.01444%0.444CS..  trans-68.5121.1-178.1177.90000110.5L135 C138 N157 C158 G159 T160 Y162L135-C155 HydrophobicContact CD1-CB 3.69Å; C138-C155 VanDerWaalsContact SG-SG 3.68Å; C155-N157 PolarHBondContact O-N 3.46Å; C155-N157 VanDerWaalsContact O-N 3.08Å; C155-C158 VanDerWaalsContact CB-SG 3.58Å; C155-C158 PolarHBondContact O-N 3.38Å; C155-C158 PolarHBondContact SG-SG 3.06Å; C155-G159 WeakPolarHBondContact O-CA 3.04Å; C155-G159 PolarHBondContact O-N 3.28Å; C155-T160 WeakPolarHBondContact CB-O 3.38Å; C155-T160 PolarHBondContact N-O 3.17Å; C155-Y162 HydrophobicContact CB-CD1 4.34Å
156A87.2Confident89.2Confident50 Ų5072 Ų7241%0.41342%0.421SS..THydrogen-bonded Turntrans-62.8-17.1-179.500000115.1I121 I150 T154I121-A156 HydrophobicContact CD1-CB 3.39Å; I121-A156 HydrophobicContact CG1-CB 4.21Å; I150-A156 HydrophobicContact CD1-CB 3.53Å; I150-A156 HydrophobicContact CG2-CB 4.42Å; T154-A156 PolarHBondContact O-N 2.86Å
157N88Confident89.2Confident72 Ų7273.3 Ų73.339%0.38543%0.427SS..THydrogen-bonded Turntrans-93-28.1178-175.363.5000114.1P120 C140 C155P120-N157 HydrophobicContact CG-CB 4.43Å; C140-N157 HydrophobicContact CB-CB 4.34Å; C140-N157 PolarHBondContact SG-ND2 2.69Å; C155-N157 PolarHBondContact O-N 3.46Å; C155-N157 VanDerWaalsContact O-N 3.08Å
158C90.1Very high89.5Confident52 Ų5272 Ų7235%0.35142%0.421SS..THydrogen-bonded Turntrans-137.3-2.9-171.764.40000115.1C138 C140 C155 T160C138-C158 WeakPolarHBondContact CB-SG 3.43Å; C140-C158 VanDerWaalsContact SG-SG 3.63Å; C155-C158 VanDerWaalsContact CB-SG 3.58Å; C155-C158 PolarHBondContact O-N 3.38Å; C155-C158 PolarHBondContact SG-SG 3.06Å; C158-T160 PolarHBondContact O-N 2.94Å; C158-T160 PolarHBondContact SG-OG1 2.9Å
159G87.9Confident89.8Confident53 Ų5365.9 Ų65.955%0.54640%0.396SS..  trans73.7-1.3179.700000115.5C155 A161C155-G159 WeakPolarHBondContact O-CA 3.04Å; C155-G159 PolarHBondContact O-N 3.28Å; G159-A161 PolarHBondContact O-N 2.86Å
160T91.3Very high89.9Confident63 Ų6358.3 Ų58.339%0.38736%0.36SS..  trans-68.6129.9179.7-47.60000110.8C138 C155 C158C138-T160 HydrophobicContact CB-CG2 4.36Å; C155-T160 WeakPolarHBondContact CB-O 3.38Å; C155-T160 PolarHBondContact N-O 3.17Å; C158-T160 PolarHBondContact O-N 2.94Å; C158-T160 PolarHBondContact SG-OG1 2.9Å
161A93.4Very high90.2Very high68 Ų6857.7 Ų57.756%0.56235%0.354SS*.BIsolated β-bridgetrans-62.9143172.300000111.1S137 S153 G159S137-A161 PolarHBondContact OG-O 2.91Å; S153-A161 CarbonylContact O-C 3.59Å; S153-A161 VanDerWaalsContact O-CA 3.24Å; S153-A161 WeakPolarHBondContact O-CA 3.44Å; G159-A161 PolarHBondContact O-N 2.86Å
162Y92.8Very high90.7Very high27 Ų2749.3 Ų49.311%0.10632%0.319CS..  trans-137.5154.2176.665.5-95000110.8L135 S137 M147 G152 S153 T154 C155 V167L135-Y162 HydrophobicContact CD1-CD1 3.6Å; L135-Y162 HydrophobicContact CD1-CE1 3.8Å; L135-Y162 HydrophobicContact CD1-CG 4.12Å; L135-Y162 HydrophobicContact CD2-CD1 3.9Å; L135-Y162 HydrophobicContact CD2-CD2 3.55Å; L135-Y162 HydrophobicContact CD2-CE1 4.16Å; L135-Y162 HydrophobicContact CD2-CE2 3.9Å; L135-Y162 HydrophobicContact CD2-CG 3.57Å; L135-Y162 HydrophobicContact CG-CD1 4.36Å; L135-Y162 HydrophobicContact CG-CG 4.4Å; S137-Y162 WeakPolarHBondContact OG-CB 3.47Å; M147-Y162 HydrophobicContact CE-CE1 4.25Å; M147-Y162 HydrophobicContact CE-CE2 3.91Å; M147-Y162 WeakPolarHBondContact CE-OH 3.29Å; G152-Y162 PolarHBondContact O-OH 3.47Å; S153-Y162 PolarHBondContact O-N 3.42Å; T154-Y162 VanDerWaalsContact C-CE1 3.43Å; T154-Y162 WeakPolarHBondContact O-CE1 3.31Å; C155-Y162 HydrophobicContact CB-CD1 4.34Å; Y162-V167 HydrophobicContact CD2-CG2 3.91Å; Y162-V167 HydrophobicContact CE2-CG2 3.94Å
163S92.1Very high91.2Very high63 Ų6351 Ų5144%0.44132%0.323SS..  trans-94.7158175.1-400000109.3D165 D166S163-D165 PolarHBondContact O-N 3.4Å; S163-D166 WeakPolarHBondContact CB-OD2 3.41Å; S163-D166 PolarHBondContact N-OD2 3.03Å; S163-D166 WeakPolarHBondContact O-CB 3.32Å; S163-D166 PolarHBondContact O-N 3.33Å; S163-D166 PolarHBondContact OG-OD2 3.44Å
164L87.5Confident91.4Very high159 Ų15953.4 Ų53.483%0.83233%0.329SS*.G310 helixtrans-57.4-31.7171.3-65.3177.1000111.8D166 V167L164-D166 VanDerWaalsContact C-N 3.33Å; L164-D166 PolarHBondContact O-N 2.97Å; L164-V167 WeakPolarHBondContact O-CB 3.45Å; L164-V167 WeakPolarHBondContact O-CG2 3.17Å; L164-V167 PolarHBondContact O-N 2.97Å
165D88.8Confident91.6Very high93 Ų9357.5 Ų57.550%0.49734%0.344SS..G310 helixtrans-56.2-41.3167.5-88-39.8000112.2S163 V167 R183S163-D165 PolarHBondContact O-N 3.4Å; D165-V167 PolarHBondContact O-N 2.95Å; D165-R183 VanDerWaalsContact C-CZ 3.44Å; D165-R183 PolarHBondContact O-NH1 2.91Å; D165-R183 PolarHBondContact O-NH2 3.08Å; D165-R183 IonicContact OD1-CZ 2.68Å; D165-R183 IonicContact OD1-NE 3.71Å; D165-R183 PolarHBondContact OD1-NE 3.08Å; D165-R183 IonicContact OD1-NH2 2.79Å
166D90.8Very high91.6Very high37 Ų3759.9 Ų59.920%0.19836%0.355CS..G310 helixtrans-74.3-2.1-176.6-60.5-45.9000113.8L135 W136 S163 L164L135-D166 WeakPolarHBondContact CA-O 3.28Å; W136-D166 HydrophobicContact CB-CB 4.07Å; W136-D166 PolarHBondContact N-O 3.29Å; S163-D166 WeakPolarHBondContact CB-OD2 3.41Å; S163-D166 PolarHBondContact N-OD2 3.03Å; S163-D166 WeakPolarHBondContact O-CB 3.32Å; S163-D166 PolarHBondContact O-N 3.33Å; S163-D166 PolarHBondContact OG-OD2 3.44Å; L164-D166 VanDerWaalsContact C-N 3.33Å; L164-D166 PolarHBondContact O-N 2.97Å
167V93.8Very high91.9Very high32 Ų3258.6 Ų58.619%0.19434%0.341CS..EExtended strand (participates in β ladder)trans-87.3116.1-177.1-1740000110V133 L135 Y162 L164 D165V133-V167 HydrophobicContact CG1-CB 4.46Å; V133-V167 HydrophobicContact CG1-CG1 3.34Å; L135-V167 HydrophobicContact CD2-CG2 3.92Å; Y162-V167 HydrophobicContact CD2-CG2 3.91Å; Y162-V167 HydrophobicContact CE2-CG2 3.94Å; L164-V167 WeakPolarHBondContact O-CB 3.45Å; L164-V167 WeakPolarHBondContact O-CG2 3.17Å; L164-V167 PolarHBondContact O-N 2.97Å; D165-V167 PolarHBondContact O-N 2.95Å
168V94.6Very high92.2Very high4 Ų460.9 Ų60.92%0.02435%0.35CS..EExtended strand (participates in β ladder)trans-125.8121.9175.2172.40000110.5R52 V133 V134 Y180R52-V168 WeakPolarHBondContact O-CG1 3.45Å; V133-V168 CarbonylContact C-O 3.58Å; V133-V168 WeakPolarHBondContact CA-O 3.43Å; V134-V168 PolarHBondContact N-O 2.89Å; V134-V168 PolarHBondContact O-N 3.04Å; V168-Y180 HydrophobicContact CB-CE1 4.49Å; V168-Y180 HydrophobicContact CB-CE2 4.49Å; V168-Y180 HydrophobicContact CG1-CD2 4.06Å; V168-Y180 HydrophobicContact CG1-CE2 3.88Å; V168-Y180 HydrophobicContact CG2-CD1 4.11Å; V168-Y180 HydrophobicContact CG2-CE1 4.01Å
169V95.1Very high92.3Very high10 Ų1061 Ų616%0.06136%0.355CS..EExtended strand (participates in β ladder)trans-74.5129.7174.8-177.50000109.7G54 V133 Y180G54-V169 WeakPolarHBondContact CA-O 3.35Å; V133-V169 HydrophobicContact CG2-CG2 4.15Å; V169-Y180 PolarHBondContact N-OH 3.37Å
170I94.1Very high92.5Very high1 Ų159.9 Ų59.91%0.00533%0.334CS..EExtended strand (participates in β ladder)trans-75.9127.7174.1-59177.2000108.9W34 G54 M56 F132 V134 V141 G172W34-I170 HydrophobicContact CH2-CB 3.96Å; W34-I170 HydrophobicContact CH2-CG2 3.86Å; W34-I170 HydrophobicContact CZ2-CB 4.35Å; W34-I170 HydrophobicContact CZ2-CG2 4.03Å; W34-I170 HydrophobicContact CZ3-CD1 4.47Å; W34-I170 HydrophobicContact CZ3-CG2 4.26Å; G54-I170 WeakPolarHBondContact O-CA 3.41Å; M56-I170 HydrophobicContact CE-CG2 4.05Å; M56-I170 HydrophobicContact CG-CG2 4.02Å; M56-I170 HydrophobicContact SD-CD1 4.04Å; M56-I170 HydrophobicContact SD-CG2 4.15Å; F132-I170 HydrophobicContact CB-CD1 4.25Å; F132-I170 PolarHBondContact O-N 3.36Å; V134-I170 HydrophobicContact CG2-CD1 3.48Å; V134-I170 VanDerWaalsContact CG2-CD1 3.48Å; V134-I170 HydrophobicContact CG2-CG1 3.49Å; V134-I170 VanDerWaalsContact CG2-CG1 3.49Å; V141-I170 HydrophobicContact CG1-CD1 3.78Å; I170-G172 VanDerWaalsContact C-N 3.26Å; I170-G172 PolarHBondContact O-N 3.08Å
171Y92.9Very high92.6Very high51 Ų5161.6 Ų61.620%0.233%0.334CS..THydrogen-bonded Turntrans46.651.1-177.8-57.3-60.3000112.4R33 W34 G54 K55 M56R33-Y171 HydrophobicContact CB-CE2 4.5Å; R33-Y171 WeakPolarHBondContact O-CE2 3.33Å; R33-Y171 PolarHBondContact O-OH 3.24Å; W34-Y171 AromaticContact CD1-CD2 3.92Å; W34-Y171 HydrophobicContact CD2-CD2 4.27Å; W34-Y171 AromaticContact CE2-CD2 3.75Å; W34-Y171 HydrophobicContact CG-CD2 4.4Å; W34-Y171 HydrophobicContact CG-CE2 4.49Å; W34-Y171 HydrophobicContact CZ2-CD2 4.14Å; W34-Y171 AromaticContact NE1-CD2 3.53Å; G54-Y171 PolarHBondContact O-N 3.3Å; K55-Y171 HydrophobicContact CG-CE1 4.37Å; M56-Y171 HydrophobicContact CE-CE2 3.71Å; M56-Y171 HydrophobicContact CG-CE2 4.49Å; M56-Y171 PolarHBondContact N-OH 3.29Å
172G90.8Very high92.5Very high15 Ų1563.4 Ų63.416%0.15533%0.333CS..  trans-64.2-173.3175.500000114I170 E176I170-G172 VanDerWaalsContact C-N 3.26Å; I170-G172 PolarHBondContact O-N 3.08Å; G172-E176 WeakPolarHBondContact CA-OE2 3.31Å
173T92.8Very high92.5Very high65 Ų6564.4 Ų64.440%0.39934%0.337SS..  trans-69.2161.4168.759.60000110.3E175 E176 V177T173-E175 PolarHBondContact O-N 2.84Å; T173-E176 PolarHBondContact N-OE2 3.12Å; T173-E176 PolarHBondContact O-N 3.44Å; T173-E176 VanDerWaalsContact O-N 3.11Å; T173-E176 WeakPolarHBondContact OG1-CG 3.35Å; T173-E176 PolarHBondContact OG1-N 2.98Å; T173-V177 WeakPolarHBondContact O-CG2 3.26Å; T173-V177 PolarHBondContact O-N 2.87Å; T173-V177 VanDerWaalsContact O-N 3.07Å
174D92.7Very high92.3Very high134 Ų13461.9 Ų61.972%0.71732%0.319SS*.Hα-helixtrans-59.6-35179.2-62.6-33.6000111.4V177 E178D174-V177 PolarHBondContact O-N 2.7Å; D174-E178 WeakPolarHBondContact O-CG 3.45Å; D174-E178 PolarHBondContact O-N 2.98Å
175E94.6Very high92.5Very high157 Ų15758.1 Ų58.173%0.73430%0.3SS*.Hα-helixtrans-61-43.5174.2-62.4176.8-177.100113T173 E178 A179T173-E175 PolarHBondContact O-N 2.84Å; E175-E178 PolarHBondContact O-N 3.26Å; E175-A179 PolarHBondContact O-N 3.33Å
176E93.5Very high92.7Very high52 Ų5258 Ų5824%0.24330%0.299CS..Hα-helixtrans-66-41.7177.1-70.1170152.900110.8R131 G172 T173 E178 A179 Y180R131-E176 IonicContact CZ-OE2 2.86Å; R131-E176 IonicContact NH1-OE2 3.52Å; R131-E176 IonicContact NH2-OE1 3.89Å; R131-E176 PolarHBondContact NH2-OE1 3.36Å; R131-E176 IonicContact NH2-OE2 2.7Å; R131-E176 PolarHBondContact NH2-OE2 3.13Å; G172-E176 WeakPolarHBondContact CA-OE2 3.31Å; T173-E176 PolarHBondContact N-OE2 3.12Å; T173-E176 PolarHBondContact O-N 3.44Å; T173-E176 VanDerWaalsContact O-N 3.11Å; T173-E176 WeakPolarHBondContact OG1-CG 3.35Å; T173-E176 PolarHBondContact OG1-N 2.98Å; E176-E178 VanDerWaalsContact C-N 3.33Å; E176-E178 PolarHBondContact O-N 3.27Å; E176-A179 PolarHBondContact O-N 2.96Å; E176-Y180 HydrophobicContact CB-CE2 4.11Å; E176-Y180 WeakPolarHBondContact O-CD2 3.44Å; E176-Y180 VanDerWaalsContact O-CG 3.22Å; E176-Y180 PolarHBondContact O-N 3.02Å
177V92.5Very high92.5Very high22 Ų2260.1 Ų60.113%0.13331%0.309CS..Hα-helixtrans-62.7-41.5177.2175.40000110.8L53 T173 D174 Y180 R181L53-V177 HydrophobicContact CB-CG1 4.5Å; T173-V177 WeakPolarHBondContact O-CG2 3.26Å; T173-V177 PolarHBondContact O-N 2.87Å; T173-V177 VanDerWaalsContact O-N 3.07Å; D174-V177 PolarHBondContact O-N 2.7Å; V177-Y180 PolarHBondContact O-N 3.36Å; V177-R181 WeakPolarHBondContact O-CG 3.26Å; V177-R181 PolarHBondContact O-N 3.26Å
178E93.3Very high92.3Very high120 Ų12062.2 Ų62.256%0.56131%0.313SS*.Hα-helixtrans-64.9-41.4175.1-74.5178.2-178.300112.6D174 E175 E176 Y180 R181 L182D174-E178 WeakPolarHBondContact O-CG 3.45Å; D174-E178 PolarHBondContact O-N 2.98Å; E175-E178 PolarHBondContact O-N 3.26Å; E176-E178 VanDerWaalsContact C-N 3.33Å; E176-E178 PolarHBondContact O-N 3.27Å; E178-Y180 VanDerWaalsContact C-N 3.31Å; E178-Y180 PolarHBondContact O-N 2.99Å; E178-R181 WeakPolarHBondContact O-CB 3.41Å; E178-R181 PolarHBondContact O-N 3.47Å; E178-L182 PolarHBondContact O-N 3.4Å
179A93Very high92.1Very high55 Ų5566.9 Ų66.946%0.45534%0.337SS..Hα-helixtrans-60.1-41.8173.500000111.6E175 E176 L182 R183E175-A179 PolarHBondContact O-N 3.33Å; E176-A179 PolarHBondContact O-N 2.96Å; A179-L182 PolarHBondContact O-N 3.38Å; A179-R183 WeakPolarHBondContact O-CB 3.41Å; A179-R183 PolarHBondContact O-N 3.32Å
180Y93.1Very high91.8Very high30 Ų3068 Ų6812%0.11835%0.347CS..Hα-helixtrans-65.6-39.8174.2-59.6-39.6000112.5V168 V169 E176 V177 E178 R183 V184V168-Y180 HydrophobicContact CB-CE1 4.49Å; V168-Y180 HydrophobicContact CB-CE2 4.49Å; V168-Y180 HydrophobicContact CG1-CD2 4.06Å; V168-Y180 HydrophobicContact CG1-CE2 3.88Å; V168-Y180 HydrophobicContact CG2-CD1 4.11Å; V168-Y180 HydrophobicContact CG2-CE1 4.01Å; V169-Y180 PolarHBondContact N-OH 3.37Å; E176-Y180 HydrophobicContact CB-CE2 4.11Å; E176-Y180 WeakPolarHBondContact O-CD2 3.44Å; E176-Y180 VanDerWaalsContact O-CG 3.22Å; E176-Y180 PolarHBondContact O-N 3.02Å; V177-Y180 PolarHBondContact O-N 3.36Å; E178-Y180 VanDerWaalsContact C-N 3.31Å; E178-Y180 PolarHBondContact O-N 2.99Å; Y180-R183 PolarHBondContact O-N 3.42Å; Y180-V184 WeakPolarHBondContact O-CG2 3.45Å; Y180-V184 PolarHBondContact O-N 3.48Å
181R91.8Very high91.5Very high99 Ų9969.9 Ų69.937%0.37436%0.363SS..Hα-helixtrans-58.7-49.3174-74.4172.7170.4171.7-7.9111.3L53 D79 V177 E178 R183 V184 N185L53-R181 HydrophobicContact CD1-CG 3.88Å; L53-R181 HydrophobicContact CD2-CB 4.17Å; L53-R181 HydrophobicContact CD2-CG 3.43Å; L53-R181 VanDerWaalsContact CD2-CG 3.43Å; L53-R181 HydrophobicContact CG-CG 4.3Å; D79-R181 IonicContact OD2-NH2 3.87Å; V177-R181 WeakPolarHBondContact O-CG 3.26Å; V177-R181 PolarHBondContact O-N 3.26Å; E178-R181 WeakPolarHBondContact O-CB 3.41Å; E178-R181 PolarHBondContact O-N 3.47Å; R181-R183 VanDerWaalsContact C-N 3.27Å; R181-R183 PolarHBondContact O-N 3.13Å; R181-V184 PolarHBondContact O-N 2.82Å; R181-N185 PolarHBondContact O-N 3.46Å
182L92.4Very high91.3Very high105 Ų10571 Ų7155%0.5537%0.372SS..Hα-helixtrans-58.4-42.4177.9-176.765.2000111.1E178 A179 N185 N186E178-L182 PolarHBondContact O-N 3.4Å; A179-L182 PolarHBondContact O-N 3.38Å; L182-N185 PolarHBondContact O-N 3.35Å; L182-N186 WeakPolarHBondContact O-CB 3.42Å; L182-N186 PolarHBondContact O-N 2.97Å; L182-N186 PolarHBondContact O-ND2 3.44Å
183R91.5Very high91.2Very high48 Ų4874 Ų7418%0.18139%0.388CS..Hα-helixtrans-65.4-42.4178.2179.7144.9163.3-90.7-15.1113.4D165 A179 Y180 R181 N185 N186 M187D165-R183 VanDerWaalsContact C-CZ 3.44Å; D165-R183 PolarHBondContact O-NH1 2.91Å; D165-R183 PolarHBondContact O-NH2 3.08Å; D165-R183 IonicContact OD1-CZ 2.68Å; D165-R183 IonicContact OD1-NE 3.71Å; D165-R183 PolarHBondContact OD1-NE 3.08Å; D165-R183 IonicContact OD1-NH2 2.79Å; A179-R183 WeakPolarHBondContact O-CB 3.41Å; A179-R183 PolarHBondContact O-N 3.32Å; Y180-R183 PolarHBondContact O-N 3.42Å; R181-R183 VanDerWaalsContact C-N 3.27Å; R181-R183 PolarHBondContact O-N 3.13Å; R183-N185 VanDerWaalsContact C-N 3.33Å; R183-N186 PolarHBondContact O-N 3.09Å; R183-M187 HydrophobicContact CG-CE 4.14Å; R183-M187 WeakPolarHBondContact O-CG 3.46Å; R183-M187 PolarHBondContact O-N 3.47Å
184V89.6Confident90.9Very high10 Ų1080 Ų806%0.06140%0.403CS..Hα-helixtrans-61.6-43.5174.3173.40000110.8R52 Y180 R181 M187 R188R52-V184 HydrophobicContact CB-CG2 3.54Å; R52-V184 HydrophobicContact CG-CG2 4.23Å; Y180-V184 WeakPolarHBondContact O-CG2 3.45Å; Y180-V184 PolarHBondContact O-N 3.48Å; R181-V184 PolarHBondContact O-N 2.82Å; V184-M187 PolarHBondContact O-N 3.1Å; V184-R188 WeakPolarHBondContact O-CG 3.44Å; V184-R188 PolarHBondContact O-N 3.21Å
185N91.1Very high90.5Very high81 Ų8180 Ų8043%0.43340%0.397SS..Hα-helixtrans-63-44177.5-70.5-15.1000111.8R181 L182 R183 M187 R188 I189R181-N185 PolarHBondContact O-N 3.46Å; L182-N185 PolarHBondContact O-N 3.35Å; R183-N185 VanDerWaalsContact C-N 3.33Å; N185-M187 VanDerWaalsContact C-N 3.32Å; N185-M187 PolarHBondContact O-N 3.48Å; N185-R188 WeakPolarHBondContact O-CB 3.45Å; N185-R188 PolarHBondContact O-N 3.11Å; N185-R188 VanDerWaalsContact O-N 3.14Å; N185-I189 WeakPolarHBondContact O-CG1 3.43Å; N185-I189 PolarHBondContact O-N 2.89Å
186N92Very high89.8Confident89 Ų8978.9 Ų78.948%0.47639%0.391SS..Hα-helixtrans-61.6-38.7175.7-71.1-16.4000112.1L182 R183 R188 A190L182-N186 WeakPolarHBondContact O-CB 3.42Å; L182-N186 PolarHBondContact O-N 2.97Å; L182-N186 PolarHBondContact O-ND2 3.44Å; R183-N186 PolarHBondContact O-N 3.09Å; N186-R188 VanDerWaalsContact C-N 3.35Å; N186-A190 VanDerWaalsContact O-CB 3.23Å; N186-A190 WeakPolarHBondContact O-CB 3.15Å; N186-A190 PolarHBondContact O-N 3.49Å
187M88.2Confident89.2Confident83 Ų8379.1 Ų79.141%0.40940%0.402SS..Hα-helixtrans-64.1-38.1174.3-73.9-174.2-178.500112.4R183 V184 N185 A191R183-M187 HydrophobicContact CG-CE 4.14Å; R183-M187 WeakPolarHBondContact O-CG 3.46Å; R183-M187 PolarHBondContact O-N 3.47Å; V184-M187 PolarHBondContact O-N 3.1Å; N185-M187 VanDerWaalsContact C-N 3.32Å; N185-M187 PolarHBondContact O-N 3.48Å; M187-A191 WeakPolarHBondContact O-CB 3.38Å; M187-A191 PolarHBondContact O-N 2.65Å
188R88.1Confident88.4Confident75 Ų7580.4 Ų80.428%0.28342%0.415SS..Hα-helixtrans-66.5-49.9176.9-69.6170.6179.2-150.8-8.1111.3C80 D82 V184 N185 N186 A190 A191 D192C80-R188 PolarHBondContact O-NH2 3.29Å; C80-R188 VanDerWaalsContact O-NH2 3.12Å; D82-R188 IonicContact OD2-CZ 2.88Å; D82-R188 IonicContact OD2-NH1 3.05Å; D82-R188 PolarHBondContact OD2-NH1 2.88Å; D82-R188 IonicContact OD2-NH2 2.69Å; D82-R188 PolarHBondContact OD2-NH2 3.13Å; V184-R188 WeakPolarHBondContact O-CG 3.44Å; V184-R188 PolarHBondContact O-N 3.21Å; N185-R188 WeakPolarHBondContact O-CB 3.45Å; N185-R188 PolarHBondContact O-N 3.11Å; N185-R188 VanDerWaalsContact O-N 3.14Å; N186-R188 VanDerWaalsContact C-N 3.35Å; R188-A190 VanDerWaalsContact C-N 3.3Å; R188-A190 PolarHBondContact O-N 3.17Å; R188-A191 WeakPolarHBondContact O-CB 3.48Å; R188-A191 PolarHBondContact O-N 3.48Å; R188-D192 PolarHBondContact O-N 3.31Å
189I90.1Very high87.2Confident103 Ų10377.2 Ų77.253%0.52841%0.406SS..Hα-helixtrans-58.4-43.6176.4-63.7164.1000110.7N185 A191 D192 T193N185-I189 WeakPolarHBondContact O-CG1 3.43Å; N185-I189 PolarHBondContact O-N 2.89Å; I189-A191 VanDerWaalsContact C-N 3.32Å; I189-A191 PolarHBondContact O-N 2.88Å; I189-D192 PolarHBondContact O-N 2.96Å; I189-T193 HydrophobicContact CG2-CG2 4.34Å; I189-T193 WeakPolarHBondContact O-CB 3.23Å; I189-T193 VanDerWaalsContact O-CG2 3.31Å; I189-T193 WeakPolarHBondContact O-CG2 3.31Å; I189-T193 PolarHBondContact O-N 3.35Å; I189-T193 PolarHBondContact O-OG1 3.14Å
190A90.1Very high85.5Confident33 Ų3379.1 Ų79.127%0.27342%0.415SS..Hα-helixtrans-64.3-33.6176.400000113.1N186 R188 T193 R194N186-A190 VanDerWaalsContact O-CB 3.23Å; N186-A190 WeakPolarHBondContact O-CB 3.15Å; N186-A190 PolarHBondContact O-N 3.49Å; R188-A190 VanDerWaalsContact C-N 3.3Å; R188-A190 PolarHBondContact O-N 3.17Å; A190-T193 VanDerWaalsContact CA-OG1 3.31Å; A190-T193 WeakPolarHBondContact CA-OG1 3.34Å; A190-T193 PolarHBondContact O-OG1 3.5Å; A190-R194 WeakPolarHBondContact O-CD 3.37Å; A190-R194 WeakPolarHBondContact O-CG 3.35Å; A190-R194 PolarHBondContact O-N 3.04Å; A190-R194 PolarHBondContact O-NE 2.93Å
191A87Confident83.9Confident41 Ų4183.8 Ų83.834%0.33944%0.44SS..Hα-helixtrans-71.2-40.9175.200000111.7M187 R188 I189 R194 K195M187-A191 WeakPolarHBondContact O-CB 3.38Å; M187-A191 PolarHBondContact O-N 2.65Å; R188-A191 WeakPolarHBondContact O-CB 3.48Å; R188-A191 PolarHBondContact O-N 3.48Å; I189-A191 VanDerWaalsContact C-N 3.32Å; I189-A191 PolarHBondContact O-N 2.88Å; A191-R194 PolarHBondContact O-N 2.99Å; A191-K195 WeakPolarHBondContact O-CG 3.45Å; A191-K195 PolarHBondContact O-N 2.89Å; A191-K195 VanDerWaalsContact O-N 3.11Å
192D88.3Confident82.2Confident73 Ų7386.4 Ų86.439%0.3946%0.457SS..Hα-helixtrans-73.7-40.3-177.8-64.9-27000111.8R188 I189 R194 K195 H196R188-D192 PolarHBondContact O-N 3.31Å; I189-D192 PolarHBondContact O-N 2.96Å; D192-R194 VanDerWaalsContact C-N 3.31Å; D192-R194 PolarHBondContact O-N 3.42Å; D192-K195 WeakPolarHBondContact O-CB 3.4Å; D192-K195 PolarHBondContact O-N 3.4Å; D192-K195 VanDerWaalsContact O-N 3.14Å; D192-K195 IonicContact OD1-NZ 2.65Å; D192-K195 PolarHBondContact OD1-NZ 3.37Å; D192-H196 PolarHBondContact O-CD2 3.04Å; D192-H196 PolarHBondContact O-N 2.95Å
193T88.8Confident80.1Confident79 Ų7988 Ų8849%0.48547%0.466SS..Hα-helixtrans-58.2-39.8171.148.30000112.7I189 A190 H196 A197I189-T193 HydrophobicContact CG2-CG2 4.34Å; I189-T193 WeakPolarHBondContact O-CB 3.23Å; I189-T193 VanDerWaalsContact O-CG2 3.31Å; I189-T193 WeakPolarHBondContact O-CG2 3.31Å; I189-T193 PolarHBondContact O-N 3.35Å; I189-T193 PolarHBondContact O-OG1 3.14Å; A190-T193 VanDerWaalsContact CA-OG1 3.31Å; A190-T193 WeakPolarHBondContact CA-OG1 3.34Å; A190-T193 PolarHBondContact O-OG1 3.5Å; T193-H196 PolarHBondContact O-N 2.85Å; T193-A197 WeakPolarHBondContact O-CB 3.38Å; T193-A197 PolarHBondContact O-N 3.24Å
194R86.9Confident77.7Confident190 Ų19088 Ų8872%0.71748%0.481SS*.Hα-helixtrans-65.6-39.5174.7-71.7170.6-162.7-167.74.6112.3A190 A191 D192 A198A190-R194 WeakPolarHBondContact O-CD 3.37Å; A190-R194 WeakPolarHBondContact O-CG 3.35Å; A190-R194 PolarHBondContact O-N 3.04Å; A190-R194 PolarHBondContact O-NE 2.93Å; A191-R194 PolarHBondContact O-N 2.99Å; D192-R194 VanDerWaalsContact C-N 3.31Å; D192-R194 PolarHBondContact O-N 3.42Å; R194-A198 WeakPolarHBondContact O-CB 3.36Å; R194-A198 PolarHBondContact O-N 3.02Å
195K84Confident75.1Confident135 Ų13593.3 Ų93.359%0.58751%0.513SS*.Hα-helixtrans-66.2-43.2175-68.7170.1-167.6159.80111.7A191 D192 A198 S199A191-K195 WeakPolarHBondContact O-CG 3.45Å; A191-K195 PolarHBondContact O-N 2.89Å; A191-K195 VanDerWaalsContact O-N 3.11Å; D192-K195 WeakPolarHBondContact O-CB 3.4Å; D192-K195 PolarHBondContact O-N 3.4Å; D192-K195 VanDerWaalsContact O-N 3.14Å; D192-K195 IonicContact OD1-NZ 2.65Å; D192-K195 PolarHBondContact OD1-NZ 3.37Å; K195-A198 PolarHBondContact O-N 3.35Å; K195-S199 WeakPolarHBondContact O-CB 3.5Å; K195-S199 PolarHBondContact O-N 3.4Å
196H80.5Confident72.3Confident134 Ų13497.6 Ų97.662%0.6254%0.536SS*.Hα-helixtrans-62.3-45.6175.7-80.1-67.6000111.6D192 T193 A198 S199 C200D192-H196 PolarHBondContact O-CD2 3.04Å; D192-H196 PolarHBondContact O-N 2.95Å; T193-H196 PolarHBondContact O-N 2.85Å; H196-A198 VanDerWaalsContact C-N 3.33Å; H196-A198 PolarHBondContact O-N 3.46Å; H196-S199 PolarHBondContact O-N 3.05Å; H196-C200 PolarHBondContact O-N 3.27Å; H196-C200 PolarHBondContact O-SG 2.99Å
197A81.1Confident69.4Low57 Ų5796.5 Ų96.547%0.47155%0.545SS..Hα-helixtrans-61-40.2175.500000112.4T193 I201T193-A197 WeakPolarHBondContact O-CB 3.38Å; T193-A197 PolarHBondContact O-N 3.24Å; A197-I201 WeakPolarHBondContact O-CG1 3.46Å; A197-I201 PolarHBondContact O-N 3.14Å
198A75.2Confident66.6Low49 Ų49100.2 Ų100.241%0.40557%0.566SS.*Hα-helixtrans-65.8-42.417500000112.4R194 K195 H196 C200 I201 E202R194-A198 WeakPolarHBondContact O-CB 3.36Å; R194-A198 PolarHBondContact O-N 3.02Å; K195-A198 PolarHBondContact O-N 3.35Å; H196-A198 VanDerWaalsContact C-N 3.33Å; H196-A198 PolarHBondContact O-N 3.46Å; A198-C200 VanDerWaalsContact C-N 3.34Å; A198-C200 PolarHBondContact O-N 3.34Å; A198-I201 WeakPolarHBondContact O-CB 3.31Å; A198-I201 PolarHBondContact O-N 3.14Å; A198-I201 VanDerWaalsContact O-N 3.08Å; A198-E202 PolarHBondContact O-N 2.99Å; A198-E202 VanDerWaalsContact O-N 3.1Å
199S69Low63.9Low52 Ų52103.5 Ų103.536%0.36459%0.588SS.*Hα-helixtrans-65.6-34.3178.1-177.20000112.9K195 H196 I201 E202 N203K195-S199 WeakPolarHBondContact O-CB 3.5Å; K195-S199 PolarHBondContact O-N 3.4Å; H196-S199 PolarHBondContact O-N 3.05Å; S199-I201 PolarHBondContact O-N 3.11Å; S199-E202 PolarHBondContact O-N 3.37Å; S199-N203 PolarHBondContact O-N 3.33Å; S199-N203 PolarHBondContact O-ND2 2.86Å; S199-N203 PolarHBondContact OG-ND2 3.17Å
200C55.8Low61.1Low96 Ų96103.8 Ų103.865%0.64960%0.596SS**Hα-helixtrans-65.7-26.9172.8-690000112.8H196 A198H196-C200 PolarHBondContact O-N 3.27Å; H196-C200 PolarHBondContact O-SG 2.99Å; A198-C200 VanDerWaalsContact C-N 3.34Å; A198-C200 PolarHBondContact O-N 3.34Å
201I61.3Low58.3Low127 Ų127112 Ų11265%0.65163%0.626SS**Hα-helixtrans-78.6-40175.9-64.9167.4000110.3A197 A198 S199 G204A197-I201 WeakPolarHBondContact O-CG1 3.46Å; A197-I201 PolarHBondContact O-N 3.14Å; A198-I201 WeakPolarHBondContact O-CB 3.31Å; A198-I201 PolarHBondContact O-N 3.14Å; A198-I201 VanDerWaalsContact O-N 3.08Å; S199-I201 PolarHBondContact O-N 3.11Å; I201-G204 PolarHBondContact O-N 2.98Å
202E54.4Low55.5Low155 Ų155118.4 Ų118.472%0.72465%0.647SS**Hα-helixtrans-70.8-38.8-179.8-71.3-172.2158.900113.2A198 S199 G204A198-E202 PolarHBondContact O-N 2.99Å; A198-E202 VanDerWaalsContact O-N 3.1Å; S199-E202 PolarHBondContact O-N 3.37Å; E202-G204 PolarHBondContact O-N 3.44Å
203N48.6Very low52.8Low138 Ų138120.6 Ų120.674%0.73867%0.665SS**THydrogen-bonded Turntrans-77.1-2.9177.4-70.4-40.4000113.8S199S199-N203 PolarHBondContact O-N 3.33Å; S199-N203 PolarHBondContact O-ND2 2.86Å; S199-N203 PolarHBondContact OG-ND2 3.17Å
204G40.6Very low50Low49 Ų49124.1 Ų124.151%0.50568%0.68SS.*THydrogen-bonded Turntrans-92.8-2.7-178.900000115.5I201 E202 N206I201-G204 PolarHBondContact O-N 2.98Å; E202-G204 PolarHBondContact O-N 3.44Å; G204-N206 PolarHBondContact O-N 2.83Å
205V36.2Very low47Very low120 Ų120124.7 Ų124.773%0.72769%0.688SS**  trans-87.860-176.7-167.90000111.3
206N32.2Very low44.3Very low172 Ų172126.5 Ų126.592%0.9270%0.695SS**SBendtrans-137.568.4154.4-91.5-20.8000106.6G204G204-N206 PolarHBondContact O-N 2.83Å
207G32Very low41.5Very low65 Ų65130.1 Ų130.167%0.6771%0.709SS**SBendtrans176.8102.3-176.500000111.9L209G207-L209 PolarHBondContact O-N 2.92Å
208I28Very low39.2Very low162 Ų162133 Ų13383%0.83172%0.721SS**  trans-60.4114.5-179.4-70.1153.1000111.2
209L30.9Very low36.8Very low143 Ų143139.9 Ų139.975%0.74974%0.742SS**  166.6142.2116.6-83.7176.9000112.1G207G207-L209 PolarHBondContact O-N 2.92Å
210P32.5Very low34.7Very low109 Ų109144.1 Ų144.171%0.70877%0.765SS**  trans-90.8118.5-165.434.4-31.3000112.8K212P210-K212 PolarHBondContact O-N 3.32Å
211F31Very low33.6Very low206 Ų206143.7 Ų143.790%0.90476%0.763SS**  trans-82.8100.8162.1-83.2-83.4000109.9
212K29.2Very low33Very low176 Ų176142.6 Ų142.677%0.76577%0.767SS**  trans-60.9138.7164.9-76176.9178.1175.80109.5P210 L214P210-K212 PolarHBondContact O-N 3.32Å; K212-L214 PolarHBondContact O-N 3.48Å; K212-L214 VanDerWaalsContact O-N 3.14Å
213P31.2Very low32.3Very low118 Ų118140.4 Ų140.477%0.76676%0.76SS**  trans-70.6112.2-176.426.9-32.2000110.4K215P213-K215 PolarHBondContact O-N 3.42Å
214L30.5Very low32Very low154 Ų154139.4 Ų139.481%0.80675%0.753SS**  trans-65.6101.7166.4-9681.9000108.8K212 K216K212-L214 PolarHBondContact O-N 3.48Å; K212-L214 VanDerWaalsContact O-N 3.14Å; L214-K216 PolarHBondContact O-N 3.08Å
215K23.7Very low32.1Very low202 Ų202140.9 Ų140.988%0.87876%0.761SS**  trans-64.281.8159.6-68.7179.9179178.30108.8P213 K217P213-K215 PolarHBondContact O-N 3.42Å; K215-K217 PolarHBondContact O-N 2.87Å
216K26.3Very low32.5Very low172 Ų172138.3 Ų138.375%0.74875%0.748SS**  trans-87.893.7169.5-143.5174.2-173.3174.60108.6L214 V218L214-K216 PolarHBondContact O-N 3.08Å; K216-V218 HydrophobicContact CB-CG2 4.43Å; K216-V218 HydrophobicContact CD-CG2 4.27Å; K216-V218 HydrophobicContact CG-CG2 3.96Å; K216-V218 PolarHBondContact O-N 3.26Å; K216-V218 VanDerWaalsContact O-N 3.13Å
217K22.9Very low33.1Very low210 Ų210134.4 Ų134.491%0.91373%0.728SS**  trans-56.4109.1158-74.3179.2175178.50106.9K215K215-K217 PolarHBondContact O-N 2.87Å
218V32Very low34.1Very low119 Ų119138.3 Ų138.372%0.72173%0.728SS**  trans-120.6123.8166.4-179.10000107.5K216K216-V218 HydrophobicContact CB-CG2 4.43Å; K216-V218 HydrophobicContact CD-CG2 4.27Å; K216-V218 HydrophobicContact CG-CG2 3.96Å; K216-V218 PolarHBondContact O-N 3.26Å; K216-V218 VanDerWaalsContact O-N 3.13Å
219K25.3Very low35Very low193 Ų193135.7 Ų135.784%0.83972%0.715SS**  trans-61.5148.9-178.6-70.3172174.3175.90110.5S221K219-S221 PolarHBondContact O-N 3.1Å
220V25.3Very low35.7Very low141 Ų141136.9 Ų136.986%0.85571%0.71SS**  trans-43.8118.9169.2178.40000111
221S32.5Very low36.3Very low87 Ų87137.9 Ų137.961%0.60871%0.705SS**  trans-129.7130.3146.6-67.20000106.5K219 D223K219-S221 PolarHBondContact O-N 3.1Å; S221-D223 PolarHBondContact O-N 3.08Å
222S48.2Very low36.9Very low104 Ų104131.5 Ų131.573%0.72769%0.691SS**THydrogen-bonded Turntrans-66.321.8-162.3430000116.8
223D38.7Very low37.8Very low108 Ų108132 Ų13258%0.57869%0.687SS**THydrogen-bonded Turntrans-102.31.5-175.2-60.8-42.3000114.1S221 S226S221-D223 PolarHBondContact O-N 3.08Å; D223-S226 PolarHBondContact O-OG 3.44Å; D223-S226 VanDerWaalsContact O-OG 3.13Å
224I42.5Very low38.5Very low117 Ų117131.7 Ų131.760%0.667%0.674SS**Hα-helixtrans-82.3-29.9179.3-58.5176.5000111.5S226 N227 Q228I224-S226 VanDerWaalsContact C-N 3.35Å; I224-S226 PolarHBondContact O-N 3.3Å; I224-N227 PolarHBondContact O-N 2.98Å; I224-Q228 PolarHBondContact O-N 3.42Å
225A43.7Very low39.4Very low81 Ų81132 Ų13267%0.66968%0.676SS**Hα-helixtrans-69-33.118000000112.6N227A225-N227 VanDerWaalsContact C-N 3.33Å
226S44.9Very low40.5Very low66 Ų66127.7 Ų127.746%0.46267%0.666SS.*Hα-helixtrans-75-21.417642.50000113.1D223 I224 R230D223-S226 PolarHBondContact O-OG 3.44Å; D223-S226 VanDerWaalsContact O-OG 3.13Å; I224-S226 VanDerWaalsContact C-N 3.35Å; I224-S226 PolarHBondContact O-N 3.3Å; S226-R230 PolarHBondContact O-N 3.44Å
227N43.8Very low41.4Very low90 Ų90129 Ų12948%0.48167%0.672SS.*Hα-helixtrans-77.5-34.5176.4-84.2-17.5000113.3I224 A225 R230 E231I224-N227 PolarHBondContact O-N 2.98Å; A225-N227 VanDerWaalsContact C-N 3.33Å; N227-R230 WeakPolarHBondContact O-CB 3.44Å; N227-R230 PolarHBondContact O-N 3.27Å; N227-E231 PolarHBondContact O-N 3.3Å
228Q53.3Low43.3Very low147 Ų147123.1 Ų123.169%0.68765%0.653SS**Hα-helixtrans-72.8-33.2-179.1-67.3-172.5-5.800113.1I224 R230 E231 A232I224-Q228 PolarHBondContact O-N 3.42Å; Q228-R230 VanDerWaalsContact C-N 3.3Å; Q228-E231 PolarHBondContact O-N 3.32Å; Q228-A232 PolarHBondContact O-N 2.91Å
229L46.4Very low45.5Very low107 Ų107119.7 Ų119.756%0.5664%0.635SS**Hα-helixtrans-73.9-23.8172.5-164.367.1000112.3R233L229-R233 WeakPolarHBondContact O-CG 3.44Å; L229-R233 PolarHBondContact O-N 3.4Å
230R45.4Very low48.1Very low168 Ų168113.8 Ų113.863%0.63461%0.611SS**Hα-helixtrans-73.1-35.5169.7-93179.9164.1-176.1-3.4112.3S226 N227 Q228 R233 K234S226-R230 PolarHBondContact O-N 3.44Å; N227-R230 WeakPolarHBondContact O-CB 3.44Å; N227-R230 PolarHBondContact O-N 3.27Å; Q228-R230 VanDerWaalsContact C-N 3.3Å; R230-R233 PolarHBondContact O-N 3.45Å; R230-K234 WeakPolarHBondContact O-CB 3.48Å; R230-K234 WeakPolarHBondContact O-CG 3.4Å; R230-K234 PolarHBondContact O-N 3.05Å
231E46.3Very low50.4Low130 Ų130109 Ų10961%0.60758%0.58SS**Hα-helixtrans-67.1-40.1-179.4-148.968.8-174.400112N227 Q228 R233 K234N227-E231 PolarHBondContact O-N 3.3Å; Q228-E231 PolarHBondContact O-N 3.32Å; E231-R233 VanDerWaalsContact C-N 3.34Å; E231-R233 PolarHBondContact O-N 3.36Å; E231-K234 PolarHBondContact O-N 3.36Å
232A43.6Very low52.7Low72 Ų72110.4 Ų110.460%0.59558%0.581SS**Hα-helixtrans-69.9-29.3174.900000113.1Q228Q228-A232 PolarHBondContact O-N 2.91Å
233R47.7Very low54.4Low185 Ų185108.6 Ų108.670%0.69856%0.563SS**Hα-helixtrans-82.5-22.1175.2-72-179.7178.2-179.60.3113.3L229 R230 E231 L235 V236L229-R233 WeakPolarHBondContact O-CG 3.44Å; L229-R233 PolarHBondContact O-N 3.4Å; R230-R233 PolarHBondContact O-N 3.45Å; E231-R233 VanDerWaalsContact C-N 3.34Å; E231-R233 PolarHBondContact O-N 3.36Å; R233-L235 VanDerWaalsContact C-N 3.28Å; R233-L235 PolarHBondContact O-N 3.38Å; R233-V236 PolarHBondContact O-N 3.4Å
234K45.2Very low56.5Low113 Ų113109.1 Ų109.149%0.49157%0.572SS.*Hα-helixtrans-74.4-14.5174.3-84.9179.6178.5-178.80113.8R230 E231 V236 T238R230-K234 WeakPolarHBondContact O-CB 3.48Å; R230-K234 WeakPolarHBondContact O-CG 3.4Å; R230-K234 PolarHBondContact O-N 3.05Å; E231-K234 PolarHBondContact O-N 3.36Å; K234-V236 PolarHBondContact O-N 3.39Å; K234-V236 VanDerWaalsContact O-N 3.08Å; K234-T238 HydrophobicContact CB-CG2 4.14Å; K234-T238 HydrophobicContact CG-CG2 4.33Å; K234-T238 WeakPolarHBondContact O-CG2 3.38Å
235L50.3Low58.6Low160 Ų160109.7 Ų109.784%0.83858%0.581SS**THydrogen-bonded Turntrans-63.2-13.9170.1-155.478.2000112.3R233 K237R233-L235 VanDerWaalsContact C-N 3.28Å; R233-L235 PolarHBondContact O-N 3.38Å; L235-K237 PolarHBondContact O-N 2.87Å
236V45.5Very low60.6Low111 Ų111107.5 Ų107.567%0.67356%0.559SS**THydrogen-bonded Turntrans-9492.9173.4-172.80000109.1R233 K234R233-V236 PolarHBondContact O-N 3.4Å; K234-V236 PolarHBondContact O-N 3.39Å; K234-V236 VanDerWaalsContact O-N 3.08Å
237K45Very low62.5Low201 Ų201107.7 Ų107.787%0.87456%0.561SS**THydrogen-bonded Turntrans71.740164.4-53.3176.1179.6178.90117.3L235 S239L235-K237 PolarHBondContact O-N 2.87Å; K237-S239 PolarHBondContact O-N 3.39Å
238T64.7Low64.5Low85 Ų85111.3 Ų111.352%0.52157%0.572SS.*  trans-66.9127.1154.149.50000108.6K234K234-T238 HydrophobicContact CB-CG2 4.14Å; K234-T238 HydrophobicContact CG-CG2 4.33Å; K234-T238 WeakPolarHBondContact O-CG2 3.38Å
239S76.5Confident66Low47 Ų47107.5 Ų107.533%0.32957%0.566SS.*  trans-59.2141175.7-179.90000109.1K237 Q241 D242K237-S239 PolarHBondContact O-N 3.39Å; S239-Q241 PolarHBondContact O-N 2.71Å; S239-Q241 WeakPolarHBondContact OG-CG 3.36Å; S239-Q241 PolarHBondContact OG-N 3.12Å; S239-D242 PolarHBondContact O-N 3.47Å
240I79.9Confident67.8Low69 Ų69107.6 Ų107.635%0.35456%0.56SS.*G310 helixtrans-52.2-24.2174.3-64.4159.3000111.1D242 D243 T246 Y250 F254I240-D242 VanDerWaalsContact C-N 3.29Å; I240-D242 PolarHBondContact O-N 3.48Å; I240-D243 PolarHBondContact O-N 3.39Å; I240-T246 PolarHBondContact O-OG1 3.45Å; I240-Y250 HydrophobicContact CG2-CD1 4.1Å; I240-Y250 HydrophobicContact CG2-CE1 3.84Å; I240-F254 HydrophobicContact CD1-CE2 4.22Å; I240-F254 HydrophobicContact CD1-CZ 4.24Å
241Q75.2Confident69.8Low40 Ų40101.4 Ų101.419%0.18754%0.538CS..G310 helixtrans-62.7-31.3176.7-58.7-58-43.400113.7S239 K251 T256S239-Q241 PolarHBondContact O-N 2.71Å; S239-Q241 WeakPolarHBondContact OG-CG 3.36Å; S239-Q241 PolarHBondContact OG-N 3.12Å; Q241-K251 PolarHBondContact NE2-O 3.32Å; Q241-K251 WeakPolarHBondContact O-CE 3.4Å; Q241-K251 PolarHBondContact O-NZ 2.84Å; Q241-T256 WeakPolarHBondContact CG-OG1 3.35Å; Q241-T256 PolarHBondContact NE2-OG1 2.92Å
242D79.9Confident71.6Confident118 Ų11895.6 Ų95.663%0.63151%0.512SS*.G310 helixtrans-86.6-11-174.8-57.3-45.8000113S239 I240 P244S239-D242 PolarHBondContact O-N 3.47Å; I240-D242 VanDerWaalsContact C-N 3.29Å; I240-D242 PolarHBondContact O-N 3.48Å; D242-P244 WeakPolarHBondContact O-CD 3.47Å
243D84.1Confident73.5Confident65 Ų6594.7 Ų94.735%0.34850%0.496SS..  trans-74.9118.1-176-171.7-18.3000111.3I240 T245 T246 K251I240-D243 PolarHBondContact O-N 3.39Å; D243-T245 VanDerWaalsContact C-N 3.26Å; D243-T245 PolarHBondContact O-N 2.99Å; D243-T245 WeakPolarHBondContact OD1-CB 3.44Å; D243-T245 PolarHBondContact OD1-N 3.34Å; D243-T246 HydrophobicContact CB-CG2 4.18Å; D243-T246 PolarHBondContact O-OG1 2.93Å; D243-T246 VanDerWaalsContact O-OG1 3.12Å; D243-K251 WeakPolarHBondContact O-CE 3.13Å; D243-K251 PolarHBondContact O-NZ 2.91Å
244P82.4Confident75.3Confident120 Ų12089.5 Ų89.578%0.77948%0.479SS*.THydrogen-bonded Turntrans-71.7-16.717930.4-35.7000113.7D242D242-P244 WeakPolarHBondContact O-CD 3.47Å
245T87.5Confident76.9Confident128 Ų12887.1 Ų87.179%0.78547%0.474SS*.THydrogen-bonded Turntrans-82-21.2-177.9-54.60000112.4D243D243-T245 VanDerWaalsContact C-N 3.26Å; D243-T245 PolarHBondContact O-N 2.99Å; D243-T245 WeakPolarHBondContact OD1-CB 3.44Å; D243-T245 PolarHBondContact OD1-N 3.34Å
246T84.1Confident78.5Confident35 Ų3583.3 Ų83.322%0.21546%0.457CS..SBendtrans-84.3140-177.955.70000112.6I240 D243 Y250 K251I240-T246 PolarHBondContact O-OG1 3.45Å; D243-T246 HydrophobicContact CB-CG2 4.18Å; D243-T246 PolarHBondContact O-OG1 2.93Å; D243-T246 VanDerWaalsContact O-OG1 3.12Å; T246-Y250 HydrophobicContact CG2-CD1 4.3Å; T246-K251 WeakPolarHBondContact OG1-CE 3.4Å
247S86.6Confident80.4Confident71 Ų7178.2 Ų78.250%0.49743%0.427SS..  trans-68.9149-179.869.40000111.7A249 Y250 K251S247-A249 PolarHBondContact O-N 3.11Å; S247-Y250 PolarHBondContact O-N 3.23Å; S247-Y250 VanDerWaalsContact O-N 3.12Å; S247-Y250 WeakPolarHBondContact OG-CB 2.85Å; S247-Y250 PolarHBondContact OG-N 3.3Å; S247-K251 PolarHBondContact O-N 3Å; S247-K251 VanDerWaalsContact O-N 3.11Å
248K85.7Confident82.1Confident165 Ų16576.8 Ų76.872%0.71742%0.421SS*.Hα-helixtrans-54.7-41.5176.3-66.1-176.2180-178.10112Y250 K251 S252K248-Y250 PolarHBondContact O-N 3.18Å; K248-K251 PolarHBondContact O-N 2.96Å; K248-S252 PolarHBondContact O-N 2.66Å
249A83.4Confident83Confident68 Ų6877.5 Ų77.556%0.56242%0.418SS*.Hα-helixtrans-57.9-45.4177.400000112.3S247 S252S247-A249 PolarHBondContact O-N 3.11Å; A249-S252 WeakPolarHBondContact O-CB 3.42Å; A249-S252 PolarHBondContact O-N 2.88Å; A249-S252 PolarHBondContact O-OG 3.29Å
250Y84.4Confident83.1Confident108 Ų10875.5 Ų75.542%0.42441%0.405SS..Hα-helixtrans-65.3-42.4177.6-174.4-106.3000112.1I240 T246 S247 K248 S252 L253 F254I240-Y250 HydrophobicContact CG2-CD1 4.1Å; I240-Y250 HydrophobicContact CG2-CE1 3.84Å; T246-Y250 HydrophobicContact CG2-CD1 4.3Å; S247-Y250 PolarHBondContact O-N 3.23Å; S247-Y250 VanDerWaalsContact O-N 3.12Å; S247-Y250 WeakPolarHBondContact OG-CB 2.85Å; S247-Y250 PolarHBondContact OG-N 3.3Å; K248-Y250 PolarHBondContact O-N 3.18Å; Y250-S252 PolarHBondContact O-N 3.12Å; Y250-L253 HydrophobicContact CD2-CD1 3.91Å; Y250-L253 HydrophobicContact CE2-CD1 4.37Å; Y250-L253 WeakPolarHBondContact O-CB 3.28Å; Y250-L253 PolarHBondContact O-N 3.27Å; Y250-F254 HydrophobicContact CD1-CE2 4.41Å; Y250-F254 AromaticContact CE1-CE2 3.91Å; Y250-F254 HydrophobicContact CE1-CE2 3.91Å; Y250-F254 HydrophobicContact CE2-CE2 4.31Å; Y250-F254 AromaticContact CZ-CE2 3.86Å
251K87.3Confident83.2Confident39 Ų3978.3 Ų78.317%0.1741%0.414CS..Hα-helixtrans-58.9-37.1175.5-68.2-177-178.5-167.40112.3Q241 D243 T246 S247 K248 L253 F254 S257Q241-K251 PolarHBondContact NE2-O 3.32Å; Q241-K251 WeakPolarHBondContact O-CE 3.4Å; Q241-K251 PolarHBondContact O-NZ 2.84Å; D243-K251 WeakPolarHBondContact O-CE 3.13Å; D243-K251 PolarHBondContact O-NZ 2.91Å; T246-K251 WeakPolarHBondContact OG1-CE 3.4Å; S247-K251 PolarHBondContact O-N 3Å; S247-K251 VanDerWaalsContact O-N 3.11Å; K248-K251 PolarHBondContact O-N 2.96Å; K251-L253 PolarHBondContact O-N 3.25Å; K251-F254 PolarHBondContact O-N 3.39Å; K251-S257 VanDerWaalsContact O-CB 3.28Å; K251-S257 WeakPolarHBondContact O-CB 3.04Å; K251-S257 PolarHBondContact O-OG 3.35Å
252S84.6Confident83.4Confident8 Ų884 Ų846%0.05644%0.44CS..THydrogen-bonded Turntrans-69.2-9.8-179.6850000115.1K248 A249 Y250 E259 R263K248-S252 PolarHBondContact O-N 2.66Å; A249-S252 WeakPolarHBondContact O-CB 3.42Å; A249-S252 PolarHBondContact O-N 2.88Å; A249-S252 PolarHBondContact O-OG 3.29Å; Y250-S252 PolarHBondContact O-N 3.12Å; S252-E259 WeakPolarHBondContact CB-OE2 3.1Å; S252-R263 VanDerWaalsContact CB-NH2 3.29Å; S252-R263 PolarHBondContact OG-NH2 2.99Å
253L83.3Confident83.3Confident53 Ų5381.7 Ų81.728%0.27742%0.423SS..THydrogen-bonded Turntrans-74.5-29.8177.1-62.9174.3000111.9Y250 K251 H267 T270Y250-L253 HydrophobicContact CD2-CD1 3.91Å; Y250-L253 HydrophobicContact CE2-CD1 4.37Å; Y250-L253 WeakPolarHBondContact O-CB 3.28Å; Y250-L253 PolarHBondContact O-N 3.27Å; K251-L253 PolarHBondContact O-N 3.25Å; L253-H267 VanDerWaalsContact CD2-NE2 3.3Å; L253-H267 WeakPolarHBondContact CD2-NE2 3.48Å; L253-T270 WeakPolarHBondContact O-CG2 3.46Å; L253-T270 PolarHBondContact O-OG1 3.25Å
254F86.8Confident83.1Confident75 Ų7584.3 Ų84.333%0.32944%0.443SS..SBendtrans-96136.8-174.5-59.2-82.6000111.1I240 Y250 K251 T256 S257 A260I240-F254 HydrophobicContact CD1-CE2 4.22Å; I240-F254 HydrophobicContact CD1-CZ 4.24Å; Y250-F254 HydrophobicContact CD1-CE2 4.41Å; Y250-F254 AromaticContact CE1-CE2 3.91Å; Y250-F254 HydrophobicContact CE1-CE2 3.91Å; Y250-F254 HydrophobicContact CE2-CE2 4.31Å; Y250-F254 AromaticContact CZ-CE2 3.86Å; K251-F254 PolarHBondContact O-N 3.39Å; F254-T256 PolarHBondContact O-N 3.41Å; F254-S257 PolarHBondContact O-N 3.5Å; F254-S257 PolarHBondContact O-OG 3.22Å; F254-A260 VanDerWaalsContact O-CB 3.3Å; F254-A260 WeakPolarHBondContact O-CB 3.3Å
255T78.8Confident83Confident63 Ų6385.2 Ų85.239%0.38744%0.437SS..THydrogen-bonded Turntrans-61.4-9.7178.655.70000113.9S257 K261 N272T255-S257 VanDerWaalsContact C-N 3.31Å; T255-K261 WeakPolarHBondContact O-CE 3.5Å; T255-N272 HydrophobicContact CG2-CB 4.38Å
256T82.6Confident82.6Confident80 Ų8082.3 Ų82.349%0.49142%0.421SS..THydrogen-bonded Turntrans-70.2-25.2170.553.50000113.1Q241 F254Q241-T256 WeakPolarHBondContact CG-OG1 3.35Å; Q241-T256 PolarHBondContact NE2-OG1 2.92Å; F254-T256 PolarHBondContact O-N 3.41Å
257S84.7Confident82.3Confident5 Ų582.6 Ų82.64%0.03542%0.419CS..SBendtrans-75.6149.5178.268.10000111.6K251 F254 T255 A260K251-S257 VanDerWaalsContact O-CB 3.28Å; K251-S257 WeakPolarHBondContact O-CB 3.04Å; K251-S257 PolarHBondContact O-OG 3.35Å; F254-S257 PolarHBondContact O-N 3.5Å; F254-S257 PolarHBondContact O-OG 3.22Å; T255-S257 VanDerWaalsContact C-N 3.31Å; S257-A260 PolarHBondContact O-N 2.94Å; S257-A260 WeakPolarHBondContact OG-CB 3.33Å; S257-A260 PolarHBondContact OG-N 2.91Å; S257-A260 VanDerWaalsContact OG-N 3.1Å
258K82.2Confident81.9Confident170 Ų17090 Ų9074%0.73944%0.437SS*.Hα-helixtrans-65.8-41.7173.5-65.1-176.8179.5-177.50111.3A260 K261 E262K258-A260 VanDerWaalsContact C-N 3.28Å; K258-A260 PolarHBondContact O-N 2.98Å; K258-K261 PolarHBondContact O-N 3.29Å; K258-E262 PolarHBondContact O-N 3.1Å
259E82.1Confident81.4Confident101 Ų10186.1 Ų86.147%0.47243%0.427SS..Hα-helixtrans-57.8-37.3177.2-68.3179.8-17900112.7S252 K261 R263S252-E259 WeakPolarHBondContact CB-OE2 3.1Å; E259-K261 VanDerWaalsContact C-N 3.33Å; E259-K261 PolarHBondContact O-N 3.49Å; E259-R263 WeakPolarHBondContact O-CG 3.46Å
260A80.2Confident80.9Confident5 Ų585 Ų854%0.04141%0.413CS..Hα-helixtrans-71.3-25.7177.200000113.6F254 S257 K258F254-A260 VanDerWaalsContact O-CB 3.3Å; F254-A260 WeakPolarHBondContact O-CB 3.3Å; S257-A260 PolarHBondContact O-N 2.94Å; S257-A260 WeakPolarHBondContact OG-CB 3.33Å; S257-A260 PolarHBondContact OG-N 2.91Å; S257-A260 VanDerWaalsContact OG-N 3.1Å; K258-A260 VanDerWaalsContact C-N 3.28Å; K258-A260 PolarHBondContact O-N 2.98Å
261K80.5Confident80Confident127 Ų12788.4 Ų88.455%0.55243%0.426SS*.Hα-helixtrans-82.3-30.6-179.5-67.6178.9-177.6-175.10112.9T255 K258 E259T255-K261 WeakPolarHBondContact O-CE 3.5Å; K258-K261 PolarHBondContact O-N 3.29Å; E259-K261 VanDerWaalsContact C-N 3.33Å; E259-K261 PolarHBondContact O-N 3.49Å
262E80.7Confident79.2Confident159 Ų15987.1 Ų87.174%0.74342%0.421SS*.SBendtrans-89.3-0.2-177.6-69.4172.6-170.600113.5K258K258-E262 PolarHBondContact O-N 3.1Å
263R77Confident78.5Confident71 Ų7190.8 Ų90.827%0.26845%0.445SS..  trans-62.9143.6179.3-82.3169.4-175.7-1720.9110.6S252 E259 H267 Y275S252-R263 VanDerWaalsContact CB-NH2 3.29Å; S252-R263 PolarHBondContact OG-NH2 2.99Å; E259-R263 WeakPolarHBondContact O-CG 3.46Å; R263-H267 PolarHBondContact NH1-ND1 3.02Å; R263-Y275 VanDerWaalsContact C-OH 3.29Å; R263-Y275 WeakPolarHBondContact CB-OH 3.24Å; R263-Y275 VanDerWaalsContact O-CE1 3.24Å; R263-Y275 WeakPolarHBondContact O-CE1 3.3Å; R263-Y275 VanDerWaalsContact O-CZ 3.23Å; R263-Y275 PolarHBondContact O-OH 3.36Å
264P80.9Confident77.9Confident119 Ų11993.8 Ų93.877%0.77346%0.46SS*.SBendtrans-81-18.7176.730.2-34.6000113.2
265Q80.5Confident77Confident139 Ų13993.1 Ų93.165%0.6546%0.456SS*.SBendtrans-132.2147.9-176-68.8-69.9-15.500109.9
266P78.8Confident76.1Confident67 Ų67100.6 Ų100.644%0.43548%0.479SS..  trans-62.4148.6177.925.4-32.8000111.5Y275P266-Y275 HydrophobicContact CB-CD2 3.86Å; P266-Y275 HydrophobicContact CB-CG 4.05Å
267H77.2Confident75.8Confident41 Ų41101.6 Ų101.619%0.1948%0.478CS..  trans-79.3130.4175.6-165.953.4000110.1L253 R263 V269 T270L253-H267 VanDerWaalsContact CD2-NE2 3.3Å; L253-H267 WeakPolarHBondContact CD2-NE2 3.48Å; R263-H267 PolarHBondContact NH1-ND1 3.02Å; H267-V269 VanDerWaalsContact C-N 3.29Å; H267-V269 PolarHBondContact O-N 3.5Å; H267-T270 PolarHBondContact CD2-N 3.18Å; H267-T270 PolarHBondContact CD2-OG1 3.06Å; H267-T270 VanDerWaalsContact CD2-OG1 3.22Å; H267-T270 CarbonylContact O-C 3.34Å
268W77.5Confident75.3Confident227 Ų227106.7 Ų106.786%0.8650%0.502SS*.SBendtrans-67.2-28.1-175.168.9-90.6000113.6
269V76.6Confident75Confident84 Ų84103.2 Ų103.251%0.50949%0.488SS..SBendtrans-84.1-45.5177.5-171.50000111.4H267H267-V269 VanDerWaalsContact C-N 3.29Å; H267-V269 PolarHBondContact O-N 3.5Å
270T71.6Confident74.6Confident44 Ų44103.3 Ų103.327%0.2749%0.489SS..SBendtrans-104.495.8-179.1580000108.4L253 H267 N272L253-T270 WeakPolarHBondContact O-CG2 3.46Å; L253-T270 PolarHBondContact O-OG1 3.25Å; H267-T270 PolarHBondContact CD2-N 3.18Å; H267-T270 PolarHBondContact CD2-OG1 3.06Å; H267-T270 VanDerWaalsContact CD2-OG1 3.22Å; H267-T270 CarbonylContact O-C 3.34Å; T270-N272 VanDerWaalsContact C-N 3.34Å; T270-N272 PolarHBondContact O-N 3.41Å
271Y66.1Low74.2Confident180 Ų180109.4 Ų109.471%0.70652%0.517SS*.  trans-57.395.8175.1-173.1-104.8000109.4P273 Y276Y271-P273 WeakPolarHBondContact O-CD 3.13Å; Y271-Y276 WeakPolarHBondContact CE1-OH 3.34Å; Y271-Y276 VanDerWaalsContact CZ-OH 3.32Å; Y271-Y276 WeakPolarHBondContact OH-CE1 3.46Å; Y271-Y276 PolarHBondContact OH-OH 3.33Å
272N71Confident73.8Confident11 Ų11108.3 Ų108.36%0.05952%0.515CS..  trans-88.9116.2-171.9-174.7-7.2000109.2T255 T270 L274 Y275T255-N272 HydrophobicContact CG2-CB 4.38Å; T270-N272 VanDerWaalsContact C-N 3.34Å; T270-N272 PolarHBondContact O-N 3.41Å; N272-L274 PolarHBondContact O-N 2.81Å; N272-L274 PolarHBondContact OD1-N 2.51Å; N272-Y275 HydrophobicContact CB-CD2 3.97Å; N272-Y275 HydrophobicContact CB-CE2 4.12Å; N272-Y275 WeakPolarHBondContact ND2-CE2 3.37Å; N272-Y275 PolarHBondContact O-N 2.9Å
273P69.1Low73.3Confident86 Ų86104.6 Ų104.656%0.55850%0.499SS*.THydrogen-bonded Turntrans-70.8-1.2-175.330.4-37.5000114.2Y271 Y275 Y276Y271-P273 WeakPolarHBondContact O-CD 3.13Å; P273-Y275 VanDerWaalsContact C-N 3.3Å; P273-Y276 HydrophobicContact CB-CE2 4.02Å; P273-Y276 WeakPolarHBondContact O-CD2 3.36Å; P273-Y276 WeakPolarHBondContact O-CE2 3.07Å
274L71Confident73Confident115 Ų115107.2 Ų107.260%0.60252%0.516SS*.THydrogen-bonded Turntrans-79.1-11.7176.3-68.1168.8000113.5N272N272-L274 PolarHBondContact O-N 2.81Å; N272-L274 PolarHBondContact OD1-N 2.51Å
275Y68.5Low72.3Confident62 Ų62106.3 Ų106.324%0.24350%0.495CS..  trans-108.685.3177.1-55.5-88.3000109.2R263 P266 N272 P273R263-Y275 VanDerWaalsContact C-OH 3.29Å; R263-Y275 WeakPolarHBondContact CB-OH 3.24Å; R263-Y275 VanDerWaalsContact O-CE1 3.24Å; R263-Y275 WeakPolarHBondContact O-CE1 3.3Å; R263-Y275 VanDerWaalsContact O-CZ 3.23Å; R263-Y275 PolarHBondContact O-OH 3.36Å; P266-Y275 HydrophobicContact CB-CD2 3.86Å; P266-Y275 HydrophobicContact CB-CG 4.05Å; N272-Y275 HydrophobicContact CB-CD2 3.97Å; N272-Y275 HydrophobicContact CB-CE2 4.12Å; N272-Y275 WeakPolarHBondContact ND2-CE2 3.37Å; N272-Y275 PolarHBondContact O-N 2.9Å; P273-Y275 VanDerWaalsContact C-N 3.3Å
276Y60.2Low71.6Confident219 Ų219103.3 Ų103.386%0.85948%0.481SS*.  trans-131.60162.6-67.7-73000107.8Y271 P273Y271-Y276 WeakPolarHBondContact CE1-OH 3.34Å; Y271-Y276 VanDerWaalsContact CZ-OH 3.32Å; Y271-Y276 WeakPolarHBondContact OH-CE1 3.46Å; Y271-Y276 PolarHBondContact OH-OH 3.33Å; P273-Y276 HydrophobicContact CB-CE2 4.02Å; P273-Y276 WeakPolarHBondContact O-CD2 3.36Å; P273-Y276 WeakPolarHBondContact O-CE2 3.07Å

Retrieved 276 of 276 residues in 66.5 ms (Link to these results)

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