A0A087XJ72_POEFO Loading...

Transketolase

AlphaFold DB , UniProt , Accession A0A087XJ72, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 626 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
1M53.5Low85.7Confident238 Ų238105.7 Ų105.7100%1.17254%0.537SS*.  0132.70-68.1177.4-168.800107.1
2A69.1Low86.7Confident68 Ų6898 Ų9856%0.56250%0.498SS*.PPolyproline II helixtrans-63.3141.7172.300000109W229A2-W229 WeakPolarHBondContact O-CH2 3.34Å; A2-W229 WeakPolarHBondContact O-CZ2 3.41Å
3S80.6Confident87.6Confident73 Ų7392.7 Ų92.751%0.5147%0.47SS..PPolyproline II helixtrans-78.6144.7171.543.90000110.2H5 W229S3-H5 PolarHBondContact O-CD2 3.09Å; S3-H5 PolarHBondContact O-N 2.88Å; S3-H5 VanDerWaalsContact O-N 3.16Å; S3-H5 PolarHBondContact OG-NE2 2.98Å; S3-W229 VanDerWaalsContact C-CZ2 3.46Å
4Y88.4Confident88.3Confident54 Ų5486.2 Ų86.221%0.21244%0.438CS..PPolyproline II helixtrans-64.1117.1169.1175-123.8000108.9K6 P7 C225 K226 W229Y4-K6 HydrophobicContact CE1-CB 3.99Å; Y4-P7 VanDerWaalsContact OH-CD 3.25Å; Y4-P7 WeakPolarHBondContact OH-CD 3.15Å; Y4-C225 WeakPolarHBondContact OH-CB 3.23Å; Y4-K226 HydrophobicContact CD1-CB 4.49Å; Y4-K226 HydrophobicContact CD1-CG 4.06Å; Y4-K226 HydrophobicContact CE1-CB 3.84Å; Y4-K226 HydrophobicContact CE1-CD 4.34Å; Y4-K226 HydrophobicContact CE1-CG 3.87Å; Y4-K226 HydrophobicContact CE2-CB 4.29Å; Y4-K226 PolarHBondContact OH-N 3.03Å; Y4-W229 HydrophobicContact CD2-CB 3.79Å; Y4-W229 AromaticContact CD2-CD2 3.66Å; Y4-W229 HydrophobicContact CD2-CD2 3.66Å; Y4-W229 AromaticContact CD2-CE3 3.99Å; Y4-W229 HydrophobicContact CD2-CE3 3.99Å; Y4-W229 AromaticContact CD2-CG 3.54Å; Y4-W229 HydrophobicContact CD2-CG 3.54Å; Y4-W229 HydrophobicContact CE2-CB 3.99Å; Y4-W229 HydrophobicContact CE2-CG 4.22Å; Y4-W229 HydrophobicContact CG-CD2 4.16Å; Y4-W229 HydrophobicContact CG-CE3 4.11Å; Y4-W229 HydrophobicContact CG-CG 4.49Å; Y4-W229 VanDerWaalsContact N-CZ2 3.26Å
5H85.8Confident89Confident151 Ų15180.5 Ų80.570%0.69941%0.409SS*.  trans-91.6102.9169.4-68.4-79.7000107.8S3S3-H5 PolarHBondContact O-CD2 3.09Å; S3-H5 PolarHBondContact O-N 2.88Å; S3-H5 VanDerWaalsContact O-N 3.16Å; S3-H5 PolarHBondContact OG-NE2 2.98Å
6K91.5Very high89.6Confident115 Ų11581.1 Ų81.150%0.541%0.408SS..PPolyproline II helixtrans-54.3127.7173.4176.3178169.9155.10109.1Y4 E222Y4-K6 HydrophobicContact CE1-CB 3.99Å; K6-E222 WeakPolarHBondContact CD-OE1 3.36Å; K6-E222 WeakPolarHBondContact CE-OE1 3.1Å; K6-E222 WeakPolarHBondContact CE-OE2 3.05Å; K6-E222 HydrophobicContact CG-CG 4.49Å; K6-E222 IonicContact NZ-OE1 3.44Å; K6-E222 PolarHBondContact NZ-OE1 3.2Å; K6-E222 IonicContact NZ-OE2 3.14Å; K6-E222 PolarHBondContact NZ-OE2 2.62Å
7P94.2Very high90.1Very high18 Ų1876.6 Ų76.612%0.11739%0.385CS..PPolyproline II helixtrans-56.9143.8173.2-22.732000110.9Y4 T11 L12 C225Y4-P7 VanDerWaalsContact OH-CD 3.25Å; Y4-P7 WeakPolarHBondContact OH-CD 3.15Å; P7-T11 HydrophobicContact CB-CG2 3.94Å; P7-L12 HydrophobicContact CB-CD2 3.89Å; P7-L12 HydrophobicContact CB-CG 4.13Å; P7-L12 HydrophobicContact CG-CD2 4.1Å; P7-C225 HydrophobicContact CG-CB 4.03Å
8D94.9Very high90.6Very high94 Ų9472.7 Ų72.750%0.50337%0.366SS..PPolyproline II helixtrans-63.6160.8176.266.838.6000111.8K10 T11 L12D8-K10 PolarHBondContact O-N 2.88Å; D8-K10 PolarHBondContact OD1-N 2.63Å; D8-T11 WeakPolarHBondContact O-CB 3.48Å; D8-T11 PolarHBondContact O-N 3.31Å; D8-T11 VanDerWaalsContact OD1-CB 3.27Å; D8-T11 WeakPolarHBondContact OD1-CB 3.26Å; D8-T11 PolarHBondContact OD1-N 3.22Å; D8-T11 PolarHBondContact OD1-OG1 3.5Å; D8-L12 PolarHBondContact O-N 3.02Å
9E94.8Very high91Very high170 Ų17068.9 Ų68.979%0.79435%0.346SS*.Hα-helixtrans-58.1-33.4-177-66.5-176.9160.500112.9T11 Q13E9-T11 VanDerWaalsContact C-N 3.35Å; E9-Q13 WeakPolarHBondContact O-CB 3.27Å; E9-Q13 PolarHBondContact O-N 2.85Å
10K94.6Very high91.4Very high157 Ų15766.1 Ų66.168%0.68333%0.333SS*.Hα-helixtrans-68.4-36.1177.6-70.5-175.6178.6179.10111.7D8 G14D8-K10 PolarHBondContact O-N 2.88Å; D8-K10 PolarHBondContact OD1-N 2.63Å; K10-G14 PolarHBondContact O-N 2.84Å
11T95.7Very high91.7Very high25 Ų2565.1 Ų65.115%0.15333%0.326CS..Hα-helixtrans-71.9-45.4176.7-57.50000110.2P7 D8 E9 Q13 G14 L15 L288P7-T11 HydrophobicContact CB-CG2 3.94Å; D8-T11 WeakPolarHBondContact O-CB 3.48Å; D8-T11 PolarHBondContact O-N 3.31Å; D8-T11 VanDerWaalsContact OD1-CB 3.27Å; D8-T11 WeakPolarHBondContact OD1-CB 3.26Å; D8-T11 PolarHBondContact OD1-N 3.22Å; D8-T11 PolarHBondContact OD1-OG1 3.5Å; E9-T11 VanDerWaalsContact C-N 3.35Å; T11-Q13 VanDerWaalsContact C-N 3.31Å; T11-Q13 PolarHBondContact O-N 3.32Å; T11-G14 PolarHBondContact O-N 2.88Å; T11-G14 VanDerWaalsContact O-N 3.16Å; T11-L15 WeakPolarHBondContact O-CG 3.34Å; T11-L15 PolarHBondContact O-N 2.87Å; T11-L288 HydrophobicContact CG2-CD2 4.23Å
12L97.4Very high93.9Very high13 Ų1353.8 Ų53.87%0.06827%0.27CS..Hα-helixtrans-58.6-43.4173.4-64.9176.4000111.4P7 D8 L15 K16 V221 E222P7-L12 HydrophobicContact CB-CD2 3.89Å; P7-L12 HydrophobicContact CB-CG 4.13Å; P7-L12 HydrophobicContact CG-CD2 4.1Å; D8-L12 PolarHBondContact O-N 3.02Å; L12-L15 PolarHBondContact O-N 3.24Å; L12-K16 WeakPolarHBondContact O-CG 3.44Å; L12-K16 PolarHBondContact O-N 3.44Å; L12-K16 VanDerWaalsContact O-N 3.12Å; L12-V221 HydrophobicContact CB-CG2 4.27Å; L12-V221 HydrophobicContact CD2-CG2 4.16Å; L12-E222 HydrophobicContact CD1-CB 4.18Å; L12-E222 HydrophobicContact CD1-CG 4.3Å; L12-E222 HydrophobicContact CD2-CB 3.95Å; L12-E222 HydrophobicContact CD2-CG 4.4Å
13Q98Very high95.3Very high29 Ų2950.8 Ų50.814%0.13625%0.245CC..Hα-helixtrans-66.5-40175.2-171.15747.500112.1E9 T11 L15 K16 D17 Q282 V283E9-Q13 WeakPolarHBondContact O-CB 3.27Å; E9-Q13 PolarHBondContact O-N 2.85Å; T11-Q13 VanDerWaalsContact C-N 3.31Å; T11-Q13 PolarHBondContact O-N 3.32Å; Q13-L15 VanDerWaalsContact C-N 3.28Å; Q13-L15 PolarHBondContact O-N 3.37Å; Q13-K16 WeakPolarHBondContact O-CB 3.29Å; Q13-K16 PolarHBondContact O-N 3.01Å; Q13-D17 PolarHBondContact NE2-OD1 3.44Å; Q13-D17 PolarHBondContact O-N 3.17Å; Q13-Q282 HydrophobicContact CG-CB 3.97Å; Q13-Q282 HydrophobicContact CG-CG 4.5Å; Q13-V283 HydrophobicContact CB-CG2 4.35Å; Q13-V283 HydrophobicContact CG-CG2 4.02Å
14G98.1Very high96.1Very high2 Ų247.6 Ų47.62%0.02122%0.222CC..Hα-helixtrans-59-37.6173.900000113.1K10 T11 D17 I18K10-G14 PolarHBondContact O-N 2.84Å; T11-G14 PolarHBondContact O-N 2.88Å; T11-G14 VanDerWaalsContact O-N 3.16Å; G14-D17 PolarHBondContact O-N 2.91Å; G14-I18 WeakPolarHBondContact O-CG1 3.37Å; G14-I18 PolarHBondContact O-N 2.81Å
15L98.3Very high96.6Very high0 Ų045.6 Ų45.60%021%0.214CC..Hα-helixtrans-66.8-43.5174.1-68167.4000111.8T11 L12 Q13 D17 I18 A19 S49 V50 F53 N54 V221 L288T11-L15 WeakPolarHBondContact O-CG 3.34Å; T11-L15 PolarHBondContact O-N 2.87Å; L12-L15 PolarHBondContact O-N 3.24Å; Q13-L15 VanDerWaalsContact C-N 3.28Å; Q13-L15 PolarHBondContact O-N 3.37Å; L15-D17 VanDerWaalsContact C-N 3.3Å; L15-D17 PolarHBondContact O-N 3.28Å; L15-I18 PolarHBondContact O-N 2.69Å; L15-A19 PolarHBondContact O-N 2.69Å; L15-S49 PolarHBondContact O-OG 3.41Å; L15-V50 HydrophobicContact CD1-CG2 4.35Å; L15-F53 HydrophobicContact CD2-CB 4Å; L15-N54 HydrophobicContact CD1-CB 4.28Å; L15-N54 HydrophobicContact CD2-CB 4.26Å; L15-V221 HydrophobicContact CB-CB 4.25Å; L15-V221 HydrophobicContact CB-CG1 4.12Å; L15-L288 HydrophobicContact CD2-CD1 3.68Å; L15-L288 HydrophobicContact CG-CD1 3.78Å
16K98.6Very high97.3Very high91 Ų9138.4 Ų38.440%0.39618%0.181SC..Hα-helixtrans-59.6-41.9173.6-67.3172.8-175.6177.20111.9L12 Q13 A19 N20 V221L12-K16 WeakPolarHBondContact O-CG 3.44Å; L12-K16 PolarHBondContact O-N 3.44Å; L12-K16 VanDerWaalsContact O-N 3.12Å; Q13-K16 WeakPolarHBondContact O-CB 3.29Å; Q13-K16 PolarHBondContact O-N 3.01Å; K16-A19 PolarHBondContact O-N 2.64Å; K16-N20 PolarHBondContact O-N 2.82Å; K16-N20 PolarHBondContact O-ND2 3.38Å; K16-V221 HydrophobicContact CD-CG2 4.33Å; K16-V221 HydrophobicContact CG-CG1 3.97Å; K16-V221 HydrophobicContact CG-CG2 3.81Å
17D98.5Very high97.6Very high4 Ų433 Ų332%0.02116%0.157CC..Hα-helixtrans-62.9-46177.7-759.7000111.4Q13 G14 L15 N20 K21 I281 Q282 V283Q13-D17 PolarHBondContact NE2-OD1 3.44Å; Q13-D17 PolarHBondContact O-N 3.17Å; G14-D17 PolarHBondContact O-N 2.91Å; L15-D17 VanDerWaalsContact C-N 3.3Å; L15-D17 PolarHBondContact O-N 3.28Å; D17-N20 PolarHBondContact O-N 3.3Å; D17-K21 WeakPolarHBondContact O-CG 3.49Å; D17-K21 PolarHBondContact O-N 3.2Å; D17-I281 HydrophobicContact CB-CG2 4.09Å; D17-I281 WeakPolarHBondContact OD1-CA 3.27Å; D17-Q282 PolarHBondContact OD1-N 2.69Å; D17-Q282 VanDerWaalsContact OD1-N 3.09Å; D17-Q282 PolarHBondContact OD2-N 3.28Å; D17-V283 WeakPolarHBondContact OD2-CA 3.14Å; D17-V283 WeakPolarHBondContact OD2-CG2 3.26Å; D17-V283 PolarHBondContact OD2-N 2.89Å
18I98.4Very high97.8Very high7 Ų735.9 Ų35.94%0.03617%0.168CC..Hα-helixtrans-59.4-47.2174-71.3174.6000110.3G14 L15 N20 K21 L22 S49 F53 L288G14-I18 WeakPolarHBondContact O-CG1 3.37Å; G14-I18 PolarHBondContact O-N 2.81Å; L15-I18 PolarHBondContact O-N 2.69Å; I18-N20 PolarHBondContact O-N 2.77Å; I18-K21 CarbonylContact O-C 3.55Å; I18-K21 WeakPolarHBondContact O-CA 3.37Å; I18-K21 WeakPolarHBondContact O-CB 3.37Å; I18-K21 PolarHBondContact O-N 3.41Å; I18-L22 HydrophobicContact CG2-CD1 4.17Å; I18-L22 HydrophobicContact CG2-CG 4.09Å; I18-L22 VanDerWaalsContact O-CG 3.3Å; I18-L22 WeakPolarHBondContact O-CG 3.24Å; I18-L22 PolarHBondContact O-N 3.24Å; I18-S49 WeakPolarHBondContact CB-OG 3.39Å; I18-S49 WeakPolarHBondContact CG2-OG 3.39Å; I18-F53 HydrophobicContact CD1-CB 3.98Å; I18-F53 HydrophobicContact CD1-CD1 3.99Å; I18-F53 HydrophobicContact CD1-CD2 3.9Å; I18-F53 HydrophobicContact CD1-CE1 4.48Å; I18-F53 HydrophobicContact CD1-CE2 4.41Å; I18-F53 HydrophobicContact CD1-CG 3.67Å; I18-F53 HydrophobicContact CG2-CD2 3.66Å; I18-F53 HydrophobicContact CG2-CE2 3.63Å; I18-F53 HydrophobicContact CG2-CG 4.49Å; I18-F53 HydrophobicContact CG2-CZ 4.45Å; I18-L288 HydrophobicContact CD1-CB 3.98Å; I18-L288 HydrophobicContact CD1-CD1 3.93Å; I18-L288 HydrophobicContact CD1-CG 4.25Å
19A98.8Very high98Very high0 Ų031.6 Ų31.60%015%0.146CC..Hα-helixtrans-54.1-42.117700000111.9L15 K16 L22 R23 A45 E46L15-A19 PolarHBondContact O-N 2.69Å; K16-A19 PolarHBondContact O-N 2.64Å; A19-L22 PolarHBondContact O-N 3.19Å; A19-R23 WeakPolarHBondContact O-CG 3.37Å; A19-R23 PolarHBondContact O-N 3.39Å; A19-A45 HydrophobicContact CB-CB 4.09Å; A19-A45 WeakPolarHBondContact O-CB 3.39Å; A19-E46 HydrophobicContact CB-CG 3.94Å
20N98.7Very high98.1Very high13 Ų1323.5 Ų23.57%0.0711%0.108CC..Hα-helixtrans-67.7-38.3175.1-71-34.3000113.3K16 D17 I18 R23 I24 L280 I281K16-N20 PolarHBondContact O-N 2.82Å; K16-N20 PolarHBondContact O-ND2 3.38Å; D17-N20 PolarHBondContact O-N 3.3Å; I18-N20 PolarHBondContact O-N 2.77Å; N20-R23 WeakPolarHBondContact O-CB 3.45Å; N20-R23 PolarHBondContact O-N 2.88Å; N20-R23 PolarHBondContact OD1-NH1 2.73Å; N20-I24 VanDerWaalsContact O-CG1 3.31Å; N20-I24 WeakPolarHBondContact O-CG1 3.5Å; N20-I24 PolarHBondContact O-N 3.41Å; N20-L280 WeakPolarHBondContact ND2-CB 3.48Å; N20-I281 HydrophobicContact CB-CD1 4.45Å; N20-I281 HydrophobicContact CB-CG1 4.04Å
21K98.4Very high98.3Very high46 Ų4617.8 Ų17.820%0.29%0.087CC..Hα-helixtrans-60.4-44171.1-67.4179.2-176.5-179.60111.6D17 I18 R23 I24 H25 E88 I281D17-K21 WeakPolarHBondContact O-CG 3.49Å; D17-K21 PolarHBondContact O-N 3.2Å; I18-K21 CarbonylContact O-C 3.55Å; I18-K21 WeakPolarHBondContact O-CA 3.37Å; I18-K21 WeakPolarHBondContact O-CB 3.37Å; I18-K21 PolarHBondContact O-N 3.41Å; K21-R23 VanDerWaalsContact C-N 3.31Å; K21-R23 PolarHBondContact O-N 3.36Å; K21-I24 WeakPolarHBondContact O-CB 3.21Å; K21-I24 PolarHBondContact O-N 3.39Å; K21-I24 VanDerWaalsContact O-N 3.14Å; K21-H25 WeakPolarHBondContact O-CB 3.27Å; K21-H25 PolarHBondContact O-CD2 3.2Å; K21-H25 VanDerWaalsContact O-CG 3.32Å; K21-H25 PolarHBondContact O-N 2.88Å; K21-E88 WeakPolarHBondContact CD-OE2 3.45Å; K21-E88 IonicContact NZ-OE2 3.19Å; K21-E88 PolarHBondContact NZ-OE2 3.23Å; K21-I281 HydrophobicContact CG-CD1 3.83Å
22L98.8Very high98.4Very high0 Ų019.1 Ų19.10%010%0.101CC..Hα-helixtrans-60.3-39.7177-62.7-175.7000112.1I18 A19 S26 M48 V81 A84 A85 E88I18-L22 HydrophobicContact CG2-CD1 4.17Å; I18-L22 HydrophobicContact CG2-CG 4.09Å; I18-L22 VanDerWaalsContact O-CG 3.3Å; I18-L22 WeakPolarHBondContact O-CG 3.24Å; I18-L22 PolarHBondContact O-N 3.24Å; A19-L22 PolarHBondContact O-N 3.19Å; L22-S26 WeakPolarHBondContact O-CB 3.41Å; L22-S26 PolarHBondContact O-N 3.44Å; L22-S26 PolarHBondContact O-OG 2.91Å; L22-M48 HydrophobicContact CD1-CB 3.81Å; L22-V81 HydrophobicContact CB-CG2 3.97Å; L22-V81 HydrophobicContact CD1-CG2 4.26Å; L22-A84 VanDerWaalsContact CD2-C 3.44Å; L22-A84 HydrophobicContact CD2-CB 3.66Å; L22-A85 HydrophobicContact CD2-CB 4.17Å; L22-E88 HydrophobicContact CD2-CG 3.98Å
23R98.8Very high98.3Very high5 Ų519.7 Ų19.72%0.01911%0.106CC..Hα-helixtrans-60.7-52.1171.3-69.5-178.4175.691.813.4111.4A19 N20 K21 H25 S26 I27 C42 A45 E46 K249 L277A19-R23 WeakPolarHBondContact O-CG 3.37Å; A19-R23 PolarHBondContact O-N 3.39Å; N20-R23 WeakPolarHBondContact O-CB 3.45Å; N20-R23 PolarHBondContact O-N 2.88Å; N20-R23 PolarHBondContact OD1-NH1 2.73Å; K21-R23 VanDerWaalsContact C-N 3.31Å; K21-R23 PolarHBondContact O-N 3.36Å; R23-H25 VanDerWaalsContact C-N 3.35Å; R23-H25 PolarHBondContact O-N 3.15Å; R23-S26 PolarHBondContact O-N 3.45Å; R23-I27 WeakPolarHBondContact O-CD1 3.2Å; R23-I27 WeakPolarHBondContact O-CG1 3.22Å; R23-I27 PolarHBondContact O-N 3.02Å; R23-C42 HydrophobicContact CG-CB 4.33Å; R23-C42 PolarHBondContact NH2-O 3.44Å; R23-A45 HydrophobicContact CG-CB 3.76Å; R23-E46 IonicContact CZ-OE1 3.96Å; R23-E46 IonicContact CZ-OE2 3.47Å; R23-E46 IonicContact NH1-OE1 3.56Å; R23-E46 PolarHBondContact NH1-OE1 3.32Å; R23-E46 IonicContact NH1-OE2 2.59Å; R23-E46 IonicContact NH2-OE1 3.83Å; R23-E46 PolarHBondContact NH2-OE1 3.1Å; R23-E46 IonicContact NH2-OE2 2.68Å; R23-E46 PolarHBondContact NH2-OE2 2.91Å; R23-K249 WeakPolarHBondContact CD-O 3.42Å; R23-K249 PolarHBondContact NE-O 3.17Å; R23-K249 VanDerWaalsContact NH2-CG 3.29Å; R23-L277 HydrophobicContact CB-CD1 3.9Å; R23-L277 HydrophobicContact CB-CD2 4.47Å
24I98.7Very high98.3Very high6 Ų624.5 Ų24.53%0.03113%0.132CC..Hα-helixtrans-55.5-50.3-179.5-73.5164.7000110.6N20 K21 S26 I27 K28 L274 L277 Q278 I281N20-I24 VanDerWaalsContact O-CG1 3.31Å; N20-I24 WeakPolarHBondContact O-CG1 3.5Å; N20-I24 PolarHBondContact O-N 3.41Å; K21-I24 WeakPolarHBondContact O-CB 3.21Å; K21-I24 PolarHBondContact O-N 3.39Å; K21-I24 VanDerWaalsContact O-N 3.14Å; I24-S26 PolarHBondContact O-N 3.4Å; I24-I27 PolarHBondContact O-N 3.42Å; I24-K28 HydrophobicContact CG2-CD 3.96Å; I24-K28 HydrophobicContact CG2-CG 4.46Å; I24-K28 WeakPolarHBondContact O-CB 3.25Å; I24-K28 WeakPolarHBondContact O-CG 3.28Å; I24-K28 PolarHBondContact O-N 3.44Å; I24-L274 HydrophobicContact CB-CD2 4.27Å; I24-L274 HydrophobicContact CG1-CD2 4.16Å; I24-L274 HydrophobicContact CG2-CD2 4.07Å; I24-L277 HydrophobicContact CD1-CB 3.96Å; I24-L277 HydrophobicContact CG1-CB 3.77Å; I24-L277 HydrophobicContact CG1-CD1 4.1Å; I24-Q278 HydrophobicContact CD1-CB 4.43Å; I24-I281 HydrophobicContact CD1-CD1 4.09Å
25H98.7Very high98.3Very high12 Ų1226.2 Ų26.26%0.05614%0.144CC..Hα-helixtrans-61.1-44.5179-71.1-25.3000112.2K21 R23 I27 K28 A29 A84 E88 E94 L97K21-H25 WeakPolarHBondContact O-CB 3.27Å; K21-H25 PolarHBondContact O-CD2 3.2Å; K21-H25 VanDerWaalsContact O-CG 3.32Å; K21-H25 PolarHBondContact O-N 2.88Å; R23-H25 VanDerWaalsContact C-N 3.35Å; R23-H25 PolarHBondContact O-N 3.15Å; H25-I27 PolarHBondContact O-N 3.43Å; H25-K28 PolarHBondContact O-N 3.25Å; H25-A29 VanDerWaalsContact O-CB 3.24Å; H25-A29 WeakPolarHBondContact O-CB 3.49Å; H25-A29 PolarHBondContact O-N 3.06Å; H25-A84 HydrophobicContact CB-CB 3.58Å; H25-E88 IonicContact CD2-OE1 3.76Å; H25-E88 PolarHBondContact CD2-OE1 3.36Å; H25-E88 IonicContact CE1-OE1 2.69Å; H25-E88 IonicContact NE2-OE1 2.82Å; H25-E88 PolarHBondContact NE2-OE1 2.83Å; H25-E94 IonicContact CE1-OE1 3.88Å; H25-E94 PolarHBondContact CE1-OE1 2.83Å; H25-L97 HydrophobicContact CB-CD1 3.96Å
26S98.8Very high98.2Very high0 Ų026.3 Ų26.30%015%0.145CC..Hα-helixtrans-62.6-41.5177.7-59.80000112.3L22 R23 I24 T30 V81L22-S26 WeakPolarHBondContact O-CB 3.41Å; L22-S26 PolarHBondContact O-N 3.44Å; L22-S26 PolarHBondContact O-OG 2.91Å; R23-S26 PolarHBondContact O-N 3.45Å; I24-S26 PolarHBondContact O-N 3.4Å; S26-T30 WeakPolarHBondContact O-CB 3.42Å; S26-T30 VanDerWaalsContact O-CG2 3.31Å; S26-T30 WeakPolarHBondContact O-CG2 3.43Å; S26-T30 PolarHBondContact O-N 2.63Å; S26-T30 VanDerWaalsContact O-N 3.08Å; S26-T30 PolarHBondContact O-OG1 3.03Å; S26-V81 PolarHBondContact OG-N 3.18Å
27I98.6Very high98.2Very high0 Ų023.1 Ų23.10%013%0.132CC..Hα-helixtrans-65-51.6176.4-65.8159.9000109.8R23 I24 H25 A29 T30 C31 P38 L251 I265 V270 L274 L277R23-I27 WeakPolarHBondContact O-CD1 3.2Å; R23-I27 WeakPolarHBondContact O-CG1 3.22Å; R23-I27 PolarHBondContact O-N 3.02Å; I24-I27 PolarHBondContact O-N 3.42Å; H25-I27 PolarHBondContact O-N 3.43Å; I27-A29 PolarHBondContact O-N 2.8Å; I27-T30 PolarHBondContact O-N 2.79Å; I27-T30 PolarHBondContact O-OG1 3.17Å; I27-C31 WeakPolarHBondContact O-CB 3.33Å; I27-C31 PolarHBondContact O-N 3.28Å; I27-C31 PolarHBondContact O-SG 3.4Å; I27-P38 HydrophobicContact CG1-CB 4.33Å; I27-L251 HydrophobicContact CD1-CD2 3.55Å; I27-L251 HydrophobicContact CG1-CD2 4.3Å; I27-I265 HydrophobicContact CG1-CG1 4.42Å; I27-I265 HydrophobicContact CG2-CB 4.34Å; I27-I265 HydrophobicContact CG2-CG1 3.94Å; I27-V270 HydrophobicContact CG2-CG2 3.68Å; I27-L274 HydrophobicContact CB-CD2 4.11Å; I27-L274 HydrophobicContact CD1-CD2 4.24Å; I27-L274 HydrophobicContact CG2-CD2 3.93Å; I27-L274 HydrophobicContact CG2-CG 4.45Å; I27-L277 HydrophobicContact CD1-CD1 3.5Å
28K98.5Very high98.2Very high80 Ų8023 Ų2335%0.34813%0.131SC..Hα-helixtrans-56.8-48.5179.3-75.7178.1176.1176.40111.8I24 H25 C31 A32 L98 L274I24-K28 HydrophobicContact CG2-CD 3.96Å; I24-K28 HydrophobicContact CG2-CG 4.46Å; I24-K28 WeakPolarHBondContact O-CB 3.25Å; I24-K28 WeakPolarHBondContact O-CG 3.28Å; I24-K28 PolarHBondContact O-N 3.44Å; H25-K28 PolarHBondContact O-N 3.25Å; K28-C31 PolarHBondContact O-N 2.96Å; K28-A32 WeakPolarHBondContact O-CB 3.31Å; K28-A32 PolarHBondContact O-N 3.08Å; K28-L98 HydrophobicContact CB-CD2 3.95Å; K28-L274 HydrophobicContact CG-CD1 4.03Å; K28-L274 HydrophobicContact CG-CD2 4.37Å
29A98.5Very high98.2Very high4 Ų422.8 Ų22.83%0.03313%0.13CC..Hα-helixtrans-60.4-48.5179.900000111.8H25 I27 A32 S33 L97 L100H25-A29 VanDerWaalsContact O-CB 3.24Å; H25-A29 WeakPolarHBondContact O-CB 3.49Å; H25-A29 PolarHBondContact O-N 3.06Å; I27-A29 PolarHBondContact O-N 2.8Å; A29-A32 PolarHBondContact O-N 3.13Å; A29-S33 PolarHBondContact O-N 3.23Å; A29-S33 PolarHBondContact O-OG 2.68Å; A29-L97 WeakPolarHBondContact CB-O 3.26Å; A29-L100 HydrophobicContact CB-CB 4.19Å; A29-L100 HydrophobicContact CB-CD2 3.87Å
30T98.5Very high98.2Very high0 Ų022.8 Ų22.80%013%0.13CC..Hα-helixtrans-71.4-31.4-178.755.40000113.7S26 I27 S33 N34 S35 P80 L100S26-T30 WeakPolarHBondContact O-CB 3.42Å; S26-T30 VanDerWaalsContact O-CG2 3.31Å; S26-T30 WeakPolarHBondContact O-CG2 3.43Å; S26-T30 PolarHBondContact O-N 2.63Å; S26-T30 VanDerWaalsContact O-N 3.08Å; S26-T30 PolarHBondContact O-OG1 3.03Å; I27-T30 PolarHBondContact O-N 2.79Å; I27-T30 PolarHBondContact O-OG1 3.17Å; T30-S33 WeakPolarHBondContact CA-OG 3.36Å; T30-S33 PolarHBondContact O-OG 3.05Å; T30-N34 PolarHBondContact O-N 2.75Å; T30-N34 VanDerWaalsContact O-N 3.11Å; T30-S35 PolarHBondContact O-N 3.37Å; T30-P80 HydrophobicContact CG2-CB 4.37Å; T30-P80 HydrophobicContact CG2-CG 3.84Å; T30-L100 HydrophobicContact CG2-CD2 3.91Å
31C97.8Very high98.2Very high36 Ų3622.1 Ų22.124%0.24313%0.127CC..Hα-helixtrans-66.8-41.8169.7-72.40000111.4I27 K28 S33 N34 I265I27-C31 WeakPolarHBondContact O-CB 3.33Å; I27-C31 PolarHBondContact O-N 3.28Å; I27-C31 PolarHBondContact O-SG 3.4Å; K28-C31 PolarHBondContact O-N 2.96Å; C31-S33 VanDerWaalsContact C-N 3.31Å; C31-S33 PolarHBondContact O-N 3.04Å; C31-N34 PolarHBondContact O-N 2.63Å; C31-I265 PolarHBondContact SG-O 3.17Å
32A97.2Very high98.2Very high53 Ų5320 Ų2044%0.43812%0.117SC..Hα-helixtrans-63.1-36.5177.300000112.4K28 A29 L98K28-A32 WeakPolarHBondContact O-CB 3.31Å; K28-A32 PolarHBondContact O-N 3.08Å; A29-A32 PolarHBondContact O-N 3.13Å; A32-L98 HydrophobicContact CB-CB 4.38Å; A32-L98 HydrophobicContact CB-CD2 4.32Å
33S96.7Very high98.3Very high25 Ų2520 Ų2018%0.17512%0.117CC..THydrogen-bonded Turntrans-86.4-1.1176.360.90000114.7A29 T30 C31 S35 L100A29-S33 PolarHBondContact O-N 3.23Å; A29-S33 PolarHBondContact O-OG 2.68Å; T30-S33 WeakPolarHBondContact CA-OG 3.36Å; T30-S33 PolarHBondContact O-OG 3.05Å; C31-S33 VanDerWaalsContact C-N 3.31Å; C31-S33 PolarHBondContact O-N 3.04Å; S33-S35 PolarHBondContact O-N 3.13Å; S33-S35 PolarHBondContact O-OG 2.64Å; S33-S35 VanDerWaalsContact O-OG 3.11Å; S33-S35 PolarHBondContact OG-O 3.15Å; S33-L100 WeakPolarHBondContact CB-O 3.45Å
34N96.8Very high98.3Very high130 Ų13019.7 Ų19.770%0.69512%0.116SC*.THydrogen-bonded Turntrans47.528.7-174.1-16346.2000113.9T30 C31T30-N34 PolarHBondContact O-N 2.75Å; T30-N34 VanDerWaalsContact O-N 3.11Å; C31-N34 PolarHBondContact O-N 2.63Å
35S97.4Very high98.3Very high38 Ų3819.4 Ų19.427%0.26612%0.115SC..  trans-168.4155.3-176.565.70000110.2T30 S33 R101T30-S35 PolarHBondContact O-N 3.37Å; S33-S35 PolarHBondContact O-N 3.13Å; S33-S35 PolarHBondContact O-OG 2.64Å; S33-S35 VanDerWaalsContact O-OG 3.11Å; S33-S35 PolarHBondContact OG-O 3.15Å; S35-R101 VanDerWaalsContact OG-CD 3.25Å; S35-R101 WeakPolarHBondContact OG-CD 3.02Å; S35-R101 PolarHBondContact OG-NH1 2.94Å
36G97.3Very high98.3Very high2 Ų219.5 Ų19.52%0.02112%0.115CC..SBendtrans127.8-172.1177.600000113.1P38 G262 K263G36-P38 VanDerWaalsContact C-CD 3.43Å; G36-P38 VanDerWaalsContact O-CD 3.28Å; G36-P38 WeakPolarHBondContact O-CD 3.42Å; G36-G262 CarbonylContact O-C 3.53Å; G36-G262 VanDerWaalsContact O-CA 3.29Å; G36-G262 WeakPolarHBondContact O-CA 3.38Å; G36-K263 PolarHBondContact O-N 2.9Å
37H98.6Very high98.3Very high25 Ų2519.5 Ų19.512%0.11612%0.115CC..  trans-123.359.4-164.6-47.488000113S39 S40 C41 H77 H261 G262H37-S39 VanDerWaalsContact C-N 3.29Å; H37-S39 PolarHBondContact O-N 2.85Å; H37-S40 PolarHBondContact O-N 2.73Å; H37-S40 VanDerWaalsContact O-N 3.09Å; H37-C41 PolarHBondContact O-N 2.86Å; H37-C41 VanDerWaalsContact O-N 3.12Å; H37-C41 PolarHBondContact O-SG 3.34Å; H37-H77 PolarHBondContact ND1-O 3.05Å; H37-H261 AromaticContact CD2-CE1 3.76Å; H37-H261 AromaticContact CD2-NE2 3.59Å; H37-H261 AromaticContact NE2-NE2 3.97Å; H37-G262 WeakPolarHBondContact CD2-CA 3.35Å
38P98.4Very high98.3Very high0 Ų019.5 Ų19.50%012%0.115CC..Hα-helixtrans-61-36.2-175.725.3-33.5000112.6I27 G36 S40 C41 C42 K263 I265I27-P38 HydrophobicContact CG1-CB 4.33Å; G36-P38 VanDerWaalsContact C-CD 3.43Å; G36-P38 VanDerWaalsContact O-CD 3.28Å; G36-P38 WeakPolarHBondContact O-CD 3.42Å; P38-S40 VanDerWaalsContact C-N 3.29Å; P38-S40 PolarHBondContact O-N 3.5Å; P38-C41 WeakPolarHBondContact O-CB 3.46Å; P38-C41 PolarHBondContact O-N 2.85Å; P38-C42 PolarHBondContact O-N 3.01Å; P38-C42 PolarHBondContact O-SG 3.47Å; P38-K263 WeakPolarHBondContact CD-O 3.2Å; P38-K263 VanDerWaalsContact CG-O 3.25Å; P38-K263 WeakPolarHBondContact CG-O 3.4Å; P38-I265 HydrophobicContact CG-CD1 4.18Å; P38-I265 HydrophobicContact CG-CG1 4.26Å
39S98.6Very high98.3Very high3 Ų315.7 Ų15.72%0.02110%0.099CC..Hα-helixtrans-62.7-35177.160.40000113H37 S43 G248 W260H37-S39 VanDerWaalsContact C-N 3.29Å; H37-S39 PolarHBondContact O-N 2.85Å; S39-S43 PolarHBondContact O-N 3.37Å; S39-G248 PolarHBondContact O-N 3.14Å; S39-W260 PolarHBondContact OG-O 3.23Å
40S98.8Very high98.3Very high0 Ų015.5 Ų15.50%010%0.097CC..Hα-helixtrans-79.8-22.5178.7-50.30000112.6H37 P38 S43 K75 K247 H261H37-S40 PolarHBondContact O-N 2.73Å; H37-S40 VanDerWaalsContact O-N 3.09Å; P38-S40 VanDerWaalsContact C-N 3.29Å; P38-S40 PolarHBondContact O-N 3.5Å; S40-S43 PolarHBondContact O-OG 3.47Å; S40-K75 PolarHBondContact O-NZ 3.18Å; S40-K247 WeakPolarHBondContact OG-CE 3.19Å; S40-H261 PolarHBondContact OG-ND1 3.45Å
41C98.9Very high98.3Very high0 Ų015.5 Ų15.50%010%0.097CC..Hα-helixtrans-74.2-42169.7-62.70000110.9H37 P38 S43 A44 A45 V81H37-C41 PolarHBondContact O-N 2.86Å; H37-C41 VanDerWaalsContact O-N 3.12Å; H37-C41 PolarHBondContact O-SG 3.34Å; P38-C41 WeakPolarHBondContact O-CB 3.46Å; P38-C41 PolarHBondContact O-N 2.85Å; C41-S43 PolarHBondContact O-N 2.89Å; C41-A44 PolarHBondContact O-N 3.14Å; C41-A44 VanDerWaalsContact O-N 3.14Å; C41-A45 PolarHBondContact O-N 3.12Å; C41-V81 HydrophobicContact CB-CB 3.87Å
42C98.8Very high98.3Very high0 Ų013.8 Ų13.80%09%0.086CC..Hα-helixtrans-67.1-33.8-174.9-70.50000113.9R23 P38 A44 A45 K249R23-C42 HydrophobicContact CG-CB 4.33Å; R23-C42 PolarHBondContact NH2-O 3.44Å; P38-C42 PolarHBondContact O-N 3.01Å; P38-C42 PolarHBondContact O-SG 3.47Å; C42-A44 PolarHBondContact O-N 3.29Å; C42-A45 PolarHBondContact O-N 2.84Å; C42-K249 WeakPolarHBondContact CB-O 3.37Å
43S98.9Very high98.4Very high0 Ų011.7 Ų11.70%07%0.066CC..THydrogen-bonded Turntrans-63.8-30.9173.656.20000112.3S39 S40 C41 D183 H219 F246S39-S43 PolarHBondContact O-N 3.37Å; S40-S43 PolarHBondContact O-OG 3.47Å; C41-S43 PolarHBondContact O-N 2.89Å; S43-D183 WeakPolarHBondContact CB-OD1 3.31Å; S43-D183 WeakPolarHBondContact CB-OD2 3.46Å; S43-D183 PolarHBondContact OG-OD1 3.02Å; S43-D183 PolarHBondContact OG-OD2 3.21Å; S43-H219 PolarHBondContact O-CE1 3.37Å; S43-F246 WeakPolarHBondContact CB-O 3.28Å
44A98.8Very high98.4Very high0 Ų013 Ų130%07%0.072CC..THydrogen-bonded Turntrans-93.42.8-176.700000114.4C41 C42 E46 L47 M48 M152C41-A44 PolarHBondContact O-N 3.14Å; C41-A44 VanDerWaalsContact O-N 3.14Å; C42-A44 PolarHBondContact O-N 3.29Å; A44-E46 PolarHBondContact O-N 2.7Å; A44-L47 WeakPolarHBondContact O-CB 3.49Å; A44-L47 PolarHBondContact O-N 3.37Å; A44-M48 HydrophobicContact CB-CG 4.33Å; A44-M48 WeakPolarHBondContact O-CB 3.45Å; A44-M48 VanDerWaalsContact O-CG 3.25Å; A44-M48 WeakPolarHBondContact O-CG 3.39Å; A44-M48 PolarHBondContact O-N 3.37Å; A44-M152 HydrophobicContact CB-CE 4.49Å; A44-M152 HydrophobicContact CB-SD 3.71Å
45A98.9Very high98.5Very high0 Ų06.9 Ų6.90%04%0.039CC..Hα-helixtrans-64-47-168.300000113.5A19 R23 C41 C42 S49A19-A45 HydrophobicContact CB-CB 4.09Å; A19-A45 WeakPolarHBondContact O-CB 3.39Å; R23-A45 HydrophobicContact CG-CB 3.76Å; C41-A45 PolarHBondContact O-N 3.12Å; C42-A45 PolarHBondContact O-N 2.84Å; A45-S49 VanDerWaalsContact O-CB 3.31Å; A45-S49 WeakPolarHBondContact O-CB 3.39Å; A45-S49 PolarHBondContact O-N 3.13Å
46E98.9Very high98.5Very high14 Ų145.3 Ų5.37%0.0653%0.027CC..Hα-helixtrans-68-39.5174.4-70.674.3-155.100111.6A19 R23 A44 M48 S49 V50 H219 V221 L224A19-E46 HydrophobicContact CB-CG 3.94Å; R23-E46 IonicContact CZ-OE1 3.96Å; R23-E46 IonicContact CZ-OE2 3.47Å; R23-E46 IonicContact NH1-OE1 3.56Å; R23-E46 PolarHBondContact NH1-OE1 3.32Å; R23-E46 IonicContact NH1-OE2 2.59Å; R23-E46 IonicContact NH2-OE1 3.83Å; R23-E46 PolarHBondContact NH2-OE1 3.1Å; R23-E46 IonicContact NH2-OE2 2.68Å; R23-E46 PolarHBondContact NH2-OE2 2.91Å; A44-E46 PolarHBondContact O-N 2.7Å; E46-M48 VanDerWaalsContact C-N 3.33Å; E46-M48 PolarHBondContact O-N 3.31Å; E46-S49 PolarHBondContact O-N 2.85Å; E46-V50 WeakPolarHBondContact O-CB 3.46Å; E46-V50 WeakPolarHBondContact O-CG2 3.37Å; E46-V50 PolarHBondContact O-N 3.39Å; E46-H219 IonicContact OE2-CE1 2.89Å; E46-H219 IonicContact OE2-CG 3.81Å; E46-H219 IonicContact OE2-ND1 3.79Å; E46-H219 PolarHBondContact OE2-ND1 2.93Å; E46-V221 HydrophobicContact CB-CG1 4.18Å; E46-V221 HydrophobicContact CG-CG1 3.87Å; E46-L224 HydrophobicContact CB-CD1 3.86Å
47L98.9Very high98.6Very high0 Ų09 Ų90%04%0.041CC..Hα-helixtrans-56-48.7176-59.5176.6000111.1A44 L51 M152 I181 D183 L224 A243 T245A44-L47 WeakPolarHBondContact O-CB 3.49Å; A44-L47 PolarHBondContact O-N 3.37Å; L47-L51 WeakPolarHBondContact O-CB 3.41Å; L47-L51 PolarHBondContact O-N 2.64Å; L47-M152 HydrophobicContact CB-CE 3.55Å; L47-M152 HydrophobicContact CD1-CE 4.29Å; L47-I181 HydrophobicContact CD1-CG2 3.95Å; L47-I181 HydrophobicContact CD2-CG2 4.05Å; L47-I181 HydrophobicContact CG-CG2 4.46Å; L47-D183 HydrophobicContact CD1-CB 4.11Å; L47-L224 HydrophobicContact CD2-CD1 3.88Å; L47-L224 HydrophobicContact CD2-CD2 3.44Å; L47-L224 VanDerWaalsContact CD2-CD2 3.44Å; L47-L224 HydrophobicContact CD2-CG 4.31Å; L47-A243 HydrophobicContact CD1-CB 4.29Å; L47-A243 HydrophobicContact CD2-CB 3.81Å; L47-T245 HydrophobicContact CD1-CG2 4.36Å
48M98.8Very high98.6Very high0 Ų08 Ų80%04%0.036CC..Hα-helixtrans-66.7-43.6177.4-70.3-66-66.100111.9L22 A44 E46 L51 F52 F71 V81 L82 A85 M152L22-M48 HydrophobicContact CD1-CB 3.81Å; A44-M48 HydrophobicContact CB-CG 4.33Å; A44-M48 WeakPolarHBondContact O-CB 3.45Å; A44-M48 VanDerWaalsContact O-CG 3.25Å; A44-M48 WeakPolarHBondContact O-CG 3.39Å; A44-M48 PolarHBondContact O-N 3.37Å; E46-M48 VanDerWaalsContact C-N 3.33Å; E46-M48 PolarHBondContact O-N 3.31Å; M48-L51 PolarHBondContact O-N 3.44Å; M48-F52 HydrophobicContact CE-CD2 3.88Å; M48-F52 HydrophobicContact CE-CE2 3.33Å; M48-F52 HydrophobicContact CE-CZ 3.94Å; M48-F52 WeakPolarHBondContact O-CB 3.48Å; M48-F52 WeakPolarHBondContact O-CD2 3.25Å; M48-F52 PolarHBondContact O-N 3.32Å; M48-F52 HydrophobicContact SD-CE2 4.12Å; M48-F71 HydrophobicContact CE-CE1 3.77Å; M48-F71 HydrophobicContact CE-CZ 4.14Å; M48-F71 HydrophobicContact SD-CE1 3.74Å; M48-F71 HydrophobicContact SD-CE2 4.4Å; M48-F71 HydrophobicContact SD-CZ 3.45Å; M48-F71 WeakPolarHBondContact SD-CZ 3.46Å; M48-V81 HydrophobicContact CB-CG2 4.3Å; M48-V81 HydrophobicContact CE-CG1 4.38Å; M48-V81 HydrophobicContact CG-CG1 3.81Å; M48-V81 HydrophobicContact CG-CG2 3.99Å; M48-V81 HydrophobicContact SD-CG1 4.38Å; M48-L82 HydrophobicContact CE-CB 4.31Å; M48-L82 HydrophobicContact CE-CD1 4.29Å; M48-A85 HydrophobicContact CE-CB 3.93Å; M48-M152 HydrophobicContact CG-CE 4.05Å; M48-M152 HydrophobicContact SD-CE 3.72Å; M48-M152 HydrophobicContact SD-SD 4.31Å
49S98.7Very high98.5Very high0 Ų010.1 Ų10.10%05%0.045CC..Hα-helixtrans-60.5-52.4179.6176.70000111.9L15 I18 A45 E46 L51 F53L15-S49 PolarHBondContact O-OG 3.41Å; I18-S49 WeakPolarHBondContact CB-OG 3.39Å; I18-S49 WeakPolarHBondContact CG2-OG 3.39Å; A45-S49 VanDerWaalsContact O-CB 3.31Å; A45-S49 WeakPolarHBondContact O-CB 3.39Å; A45-S49 PolarHBondContact O-N 3.13Å; E46-S49 PolarHBondContact O-N 2.85Å; S49-L51 VanDerWaalsContact C-N 3.31Å; S49-L51 PolarHBondContact O-N 3.44Å; S49-F53 WeakPolarHBondContact O-CB 3.37Å; S49-F53 WeakPolarHBondContact O-CD2 3.33Å; S49-F53 PolarHBondContact O-N 2.84Å
50V98.8Very high98.4Very high0 Ų011 Ų110%05%0.053CC..Hα-helixtrans-64.9-39.5179.3177.90000110.6L15 E46 N54 A55 V221 L224 C225 F228L15-V50 HydrophobicContact CD1-CG2 4.35Å; E46-V50 WeakPolarHBondContact O-CB 3.46Å; E46-V50 WeakPolarHBondContact O-CG2 3.37Å; E46-V50 PolarHBondContact O-N 3.39Å; V50-N54 HydrophobicContact CG1-CB 4.43Å; V50-N54 WeakPolarHBondContact O-CB 3.31Å; V50-N54 PolarHBondContact O-N 3.25Å; V50-N54 VanDerWaalsContact O-N 3.13Å; V50-A55 PolarHBondContact O-N 2.88Å; V50-V221 HydrophobicContact CG2-CB 3.93Å; V50-V221 HydrophobicContact CG2-CG1 4.01Å; V50-L224 HydrophobicContact CB-CB 4.16Å; V50-L224 HydrophobicContact CG1-CB 3.95Å; V50-L224 HydrophobicContact CG2-CB 3.95Å; V50-L224 HydrophobicContact CG2-CD1 4.06Å; V50-C225 HydrophobicContact CG1-CB 4.47Å; V50-F228 HydrophobicContact CB-CE2 4.29Å; V50-F228 HydrophobicContact CG1-CD2 3.64Å; V50-F228 HydrophobicContact CG1-CE2 3.91Å
51L98.5Very high98.4Very high0 Ų017.5 Ų17.50%09%0.087CC..Iπ-helixtrans-63.3-52.6179.9-17664.2000112L47 M48 S49 A55 M56 F71 Y150 I181 F228L47-L51 WeakPolarHBondContact O-CB 3.41Å; L47-L51 PolarHBondContact O-N 2.64Å; M48-L51 PolarHBondContact O-N 3.44Å; S49-L51 VanDerWaalsContact C-N 3.31Å; S49-L51 PolarHBondContact O-N 3.44Å; L51-A55 HydrophobicContact CD1-CB 4.28Å; L51-A55 PolarHBondContact O-N 2.63Å; L51-M56 HydrophobicContact CD1-CG 3.51Å; L51-M56 HydrophobicContact CD1-SD 4.01Å; L51-M56 HydrophobicContact CD2-CE 4.5Å; L51-M56 HydrophobicContact CD2-SD 4.22Å; L51-M56 HydrophobicContact CG-CE 4.01Å; L51-M56 HydrophobicContact CG-CG 3.78Å; L51-M56 HydrophobicContact CG-SD 3.82Å; L51-M56 WeakPolarHBondContact O-CB 3.29Å; L51-M56 WeakPolarHBondContact O-CG 3.32Å; L51-M56 PolarHBondContact O-N 2.98Å; L51-F71 HydrophobicContact CD2-CD2 3.36Å; L51-F71 HydrophobicContact CD2-CE2 3.35Å; L51-F71 HydrophobicContact CD2-CG 4.24Å; L51-F71 HydrophobicContact CD2-CZ 4.23Å; L51-Y150 HydrophobicContact CD1-CD1 3.42Å; L51-Y150 VanDerWaalsContact CD1-CD1 3.42Å; L51-Y150 HydrophobicContact CD1-CD2 4.05Å; L51-Y150 HydrophobicContact CD1-CE1 3.83Å; L51-Y150 HydrophobicContact CD1-CE2 4.42Å; L51-Y150 HydrophobicContact CD1-CG 3.55Å; L51-I181 HydrophobicContact CD2-CD1 4.02Å; L51-F228 HydrophobicContact CB-CZ 4.35Å; L51-F228 HydrophobicContact CD1-CE1 4Å; L51-F228 HydrophobicContact CD1-CZ 4.12Å
52F98.5Very high98.3Very high0 Ų020.5 Ų20.50%010%0.103CC..Iπ-helixtrans-75-36.2-175.3-84.5-111.3000113.4M48 M56 Y58 F71 L82 A85 W86M48-F52 HydrophobicContact CE-CD2 3.88Å; M48-F52 HydrophobicContact CE-CE2 3.33Å; M48-F52 HydrophobicContact CE-CZ 3.94Å; M48-F52 WeakPolarHBondContact O-CB 3.48Å; M48-F52 WeakPolarHBondContact O-CD2 3.25Å; M48-F52 PolarHBondContact O-N 3.32Å; M48-F52 HydrophobicContact SD-CE2 4.12Å; F52-M56 HydrophobicContact CB-CE 4.35Å; F52-M56 HydrophobicContact CD1-CE 3.93Å; F52-M56 HydrophobicContact CD2-CE 3.51Å; F52-M56 HydrophobicContact CE1-CE 4.03Å; F52-M56 HydrophobicContact CE2-CE 3.6Å; F52-M56 HydrophobicContact CG-CE 3.67Å; F52-M56 HydrophobicContact CZ-CE 3.86Å; F52-Y58 HydrophobicContact CD1-CE1 4.3Å; F52-Y58 AromaticContact CD1-CZ 3.94Å; F52-Y58 WeakPolarHBondContact CD1-OH 3.36Å; F52-Y58 VanDerWaalsContact O-CE1 3.31Å; F52-Y58 WeakPolarHBondContact O-CE1 3.24Å; F52-Y58 PolarHBondContact O-OH 2.84Å; F52-F71 AromaticContact CE2-CD1 3.64Å; F52-F71 HydrophobicContact CE2-CD1 3.64Å; F52-F71 AromaticContact CE2-CE1 3.87Å; F52-F71 HydrophobicContact CE2-CE1 3.87Å; F52-F71 HydrophobicContact CE2-CG 4.03Å; F52-F71 HydrophobicContact CE2-CZ 4.45Å; F52-F71 AromaticContact CZ-CD1 3.67Å; F52-F71 HydrophobicContact CZ-CD1 3.67Å; F52-F71 HydrophobicContact CZ-CE1 4.18Å; F52-F71 HydrophobicContact CZ-CG 4.24Å; F52-L82 HydrophobicContact CZ-CD1 3.79Å; F52-A85 HydrophobicContact CD1-CB 3.88Å; F52-A85 HydrophobicContact CD2-CB 4.29Å; F52-A85 HydrophobicContact CE1-CB 4.03Å; F52-A85 HydrophobicContact CE2-CB 4.44Å; F52-A85 HydrophobicContact CG-CB 4.03Å; F52-A85 HydrophobicContact CZ-CB 4.32Å; F52-W86 HydrophobicContact CE1-CD2 4.34Å; F52-W86 AromaticContact CE1-CE2 3.76Å; F52-W86 HydrophobicContact CE1-CZ2 4.15Å; F52-W86 AromaticContact CE1-NE1 3.59Å; F52-W86 AromaticContact CZ-NE1 3.95Å
53F98.3Very high98.3Very high8 Ų820.8 Ų20.84%0.03511%0.105CC..Iπ-helixtrans-111.69.7-168.4-56.9-81.5000113.7L15 I18 S49 E88 A89 L288L15-F53 HydrophobicContact CD2-CB 4Å; I18-F53 HydrophobicContact CD1-CB 3.98Å; I18-F53 HydrophobicContact CD1-CD1 3.99Å; I18-F53 HydrophobicContact CD1-CD2 3.9Å; I18-F53 HydrophobicContact CD1-CE1 4.48Å; I18-F53 HydrophobicContact CD1-CE2 4.41Å; I18-F53 HydrophobicContact CD1-CG 3.67Å; I18-F53 HydrophobicContact CG2-CD2 3.66Å; I18-F53 HydrophobicContact CG2-CE2 3.63Å; I18-F53 HydrophobicContact CG2-CG 4.49Å; I18-F53 HydrophobicContact CG2-CZ 4.45Å; S49-F53 WeakPolarHBondContact O-CB 3.37Å; S49-F53 WeakPolarHBondContact O-CD2 3.33Å; S49-F53 PolarHBondContact O-N 2.84Å; F53-E88 HydrophobicContact CE1-CB 4.24Å; F53-E88 HydrophobicContact CE2-CB 4.29Å; F53-E88 HydrophobicContact CZ-CB 3.55Å; F53-A89 HydrophobicContact CE1-CB 4.28Å; F53-A89 HydrophobicContact CZ-CB 4.4Å; F53-L288 HydrophobicContact CB-CB 4.02Å; F53-L288 WeakPolarHBondContact CD1-O 3.3Å
54N97.4Very high98.2Very high54 Ų5425.1 Ų25.129%0.28912%0.121SC..Iπ-helixtrans-146.3-47.1173.1-176.2-95.2000113.6L15 V50L15-N54 HydrophobicContact CD1-CB 4.28Å; L15-N54 HydrophobicContact CD2-CB 4.26Å; V50-N54 HydrophobicContact CG1-CB 4.43Å; V50-N54 WeakPolarHBondContact O-CB 3.31Å; V50-N54 PolarHBondContact O-N 3.25Å; V50-N54 VanDerWaalsContact O-N 3.13Å
55A97.4Very high98.2Very high1 Ų125.7 Ų25.71%0.00813%0.125CC..Iπ-helixtrans-86-45.4-169.100000114.2V50 L51 F228 K232V50-A55 PolarHBondContact O-N 2.88Å; L51-A55 HydrophobicContact CD1-CB 4.28Å; L51-A55 PolarHBondContact O-N 2.63Å; A55-F228 HydrophobicContact CB-CB 3.75Å; A55-F228 HydrophobicContact CB-CD1 4.39Å; A55-F228 HydrophobicContact CB-CD2 4.03Å; A55-F228 HydrophobicContact CB-CG 3.82Å; A55-K232 WeakPolarHBondContact O-CE 3.32Å; A55-K232 PolarHBondContact O-NZ 2.93Å
56M98.4Very high98.2Very high4 Ų428 Ų282%0.0214%0.135CC..  trans-79153.9-176.5-68.7-166.1-54.900112.6L51 F52 Y58 D69 F71 Y150L51-M56 HydrophobicContact CD1-CG 3.51Å; L51-M56 HydrophobicContact CD1-SD 4.01Å; L51-M56 HydrophobicContact CD2-CE 4.5Å; L51-M56 HydrophobicContact CD2-SD 4.22Å; L51-M56 HydrophobicContact CG-CE 4.01Å; L51-M56 HydrophobicContact CG-CG 3.78Å; L51-M56 HydrophobicContact CG-SD 3.82Å; L51-M56 WeakPolarHBondContact O-CB 3.29Å; L51-M56 WeakPolarHBondContact O-CG 3.32Å; L51-M56 PolarHBondContact O-N 2.98Å; F52-M56 HydrophobicContact CB-CE 4.35Å; F52-M56 HydrophobicContact CD1-CE 3.93Å; F52-M56 HydrophobicContact CD2-CE 3.51Å; F52-M56 HydrophobicContact CE1-CE 4.03Å; F52-M56 HydrophobicContact CE2-CE 3.6Å; F52-M56 HydrophobicContact CG-CE 3.67Å; F52-M56 HydrophobicContact CZ-CE 3.86Å; M56-Y58 HydrophobicContact CB-CD1 3.88Å; M56-Y58 HydrophobicContact CB-CE1 4.17Å; M56-Y58 HydrophobicContact CE-CD1 4.19Å; M56-Y58 HydrophobicContact CE-CE1 3.97Å; M56-D69 WeakPolarHBondContact CA-OD2 3.29Å; M56-D69 HydrophobicContact CB-CB 4.15Å; M56-D69 HydrophobicContact CG-CB 4.25Å; M56-D69 HydrophobicContact SD-CB 4.48Å; M56-F71 HydrophobicContact CE-CB 4.25Å; M56-F71 HydrophobicContact SD-CB 3.88Å; M56-Y150 HydrophobicContact CG-CD2 3.74Å; M56-Y150 HydrophobicContact CG-CE2 3.79Å; M56-Y150 HydrophobicContact CG-CG 4.44Å; M56-Y150 HydrophobicContact SD-CD2 3.99Å
57R98.5Very high98.1Very high81 Ų8127.4 Ų27.431%0.30613%0.133SC..BIsolated β-bridgetrans-113.1117.6169.3-60.7-180178-77.4-12.5110.8D69 E291 L292 P293R57-D69 PolarHBondContact N-OD2 2.95Å; R57-D69 PolarHBondContact O-N 3.4Å; R57-E291 CarbonylContact C-O 3.55Å; R57-E291 WeakPolarHBondContact CA-O 3.48Å; R57-E291 HydrophobicContact CG-CB 4.22Å; R57-E291 IonicContact CZ-OE2 2.72Å; R57-E291 IonicContact NE-OE2 3.02Å; R57-E291 IonicContact NH1-OE2 2.78Å; R57-E291 PolarHBondContact NH1-OE2 3.37Å; R57-E291 IonicContact NH2-OE2 3.94Å; R57-E291 PolarHBondContact NH2-OE2 2.94Å; R57-L292 PolarHBondContact NH1-O 3.41Å; R57-P293 HydrophobicContact CB-CB 4.16Å
58Y98.6Very high98.1Very high4 Ų427.5 Ų27.52%0.01613%0.133CC..  trans-158.8156.8179.564.1-84.8000112.7F52 M56 A60 N68 W86 A89 P290 E291F52-Y58 HydrophobicContact CD1-CE1 4.3Å; F52-Y58 AromaticContact CD1-CZ 3.94Å; F52-Y58 WeakPolarHBondContact CD1-OH 3.36Å; F52-Y58 VanDerWaalsContact O-CE1 3.31Å; F52-Y58 WeakPolarHBondContact O-CE1 3.24Å; F52-Y58 PolarHBondContact O-OH 2.84Å; M56-Y58 HydrophobicContact CB-CD1 3.88Å; M56-Y58 HydrophobicContact CB-CE1 4.17Å; M56-Y58 HydrophobicContact CE-CD1 4.19Å; M56-Y58 HydrophobicContact CE-CE1 3.97Å; Y58-A60 HydrophobicContact CD2-CB 4.48Å; Y58-A60 HydrophobicContact CE2-CB 4.08Å; Y58-N68 WeakPolarHBondContact CA-OD1 3.46Å; Y58-W86 AromaticContact CD2-CH2 3.76Å; Y58-W86 HydrophobicContact CD2-CH2 3.76Å; Y58-W86 HydrophobicContact CD2-CZ3 4.08Å; Y58-W86 AromaticContact CE2-CH2 3.83Å; Y58-W86 HydrophobicContact CE2-CH2 3.83Å; Y58-W86 AromaticContact CE2-CZ3 3.83Å; Y58-W86 HydrophobicContact CE2-CZ3 3.83Å; Y58-A89 HydrophobicContact CE2-CB 4.46Å; Y58-P290 HydrophobicContact CD1-CB 3.76Å; Y58-P290 HydrophobicContact CD1-CG 4.38Å; Y58-P290 HydrophobicContact CD2-CB 4.49Å; Y58-P290 HydrophobicContact CD2-CG 4.26Å; Y58-P290 HydrophobicContact CE1-CB 3.35Å; Y58-P290 HydrophobicContact CE1-CG 3.91Å; Y58-P290 HydrophobicContact CE2-CB 4.15Å; Y58-P290 HydrophobicContact CE2-CG 3.76Å; Y58-P290 HydrophobicContact CG-CB 4.31Å; Y58-E291 PolarHBondContact N-O 2.8Å
59K98.1Very high98.1Very high44 Ų4428.1 Ų28.119%0.19114%0.137CC..  trans-86112.3170.8-58.5-177.2-170.8172.80108.4D61 D62 N65 N68 L292 P293 D295K59-D61 VanDerWaalsContact C-N 3.3Å; K59-D61 PolarHBondContact O-N 2.94Å; K59-D62 HydrophobicContact CB-CB 4.21Å; K59-D62 CarbonylContact O-C 3.58Å; K59-D62 VanDerWaalsContact O-C 3.25Å; K59-D62 PolarHBondContact O-N 2.78Å; K59-N65 HydrophobicContact CD-CB 4.22Å; K59-N65 PolarHBondContact NZ-ND2 2.86Å; K59-N68 PolarHBondContact N-OD1 2.92Å; K59-L292 HydrophobicContact CG-CD2 4.23Å; K59-P293 HydrophobicContact CG-CG 4.2Å; K59-D295 IonicContact NZ-OD1 2.8Å; K59-D295 PolarHBondContact NZ-OD1 2.82Å; K59-D295 IonicContact NZ-OD2 2.71Å
60A96.4Very high98.1Very high21 Ų2128.2 Ų28.217%0.17414%0.137CC..SBendtrans-68.5-30.5-174.700000112.8Y58 A89 F91Y58-A60 HydrophobicContact CD2-CB 4.48Å; Y58-A60 HydrophobicContact CE2-CB 4.08Å; A60-A89 HydrophobicContact CB-CB 4.31Å; A60-A89 WeakPolarHBondContact CB-O 3.38Å; A60-F91 WeakPolarHBondContact O-CB 3.49Å; A60-F91 WeakPolarHBondContact O-CD2 3.39Å
61D97.1Very high98.1Very high137 Ų13729.4 Ų29.473%0.73314%0.142SC*.SBendtrans-82.7-16.4177.259.4-20000113.8K59K59-D61 VanDerWaalsContact C-N 3.3Å; K59-D61 PolarHBondContact O-N 2.94Å
62D97.8Very high98.2Very high62 Ų6229.6 Ų29.633%0.33214%0.143SC..  trans-130.376.8174.8-179.814.7000111.2K59 R64 N65 N68K59-D62 HydrophobicContact CB-CB 4.21Å; K59-D62 CarbonylContact O-C 3.58Å; K59-D62 VanDerWaalsContact O-C 3.25Å; K59-D62 PolarHBondContact O-N 2.78Å; D62-R64 PolarHBondContact O-N 2.94Å; D62-N65 HydrophobicContact CB-CB 4.29Å; D62-N65 VanDerWaalsContact O-CB 3.3Å; D62-N65 WeakPolarHBondContact O-CB 3.36Å; D62-N65 PolarHBondContact O-N 3.49Å; D62-N65 VanDerWaalsContact O-N 3.09Å; D62-N65 PolarHBondContact OD1-N 3.33Å; D62-N65 WeakPolarHBondContact OD2-CB 3.2Å; D62-N65 PolarHBondContact OD2-ND2 3.27Å; D62-N68 PolarHBondContact O-ND2 3.19Å
63P98.1Very high98.2Very high6 Ų629.9 Ų29.94%0.03915%0.145CC..THydrogen-bonded Turntrans-61-27.7-177-25.634.9000114.4N65 N68 W86 F91 A116 F117 R383P63-N65 VanDerWaalsContact C-N 3.32Å; P63-N68 PolarHBondContact O-ND2 3.05Å; P63-N68 VanDerWaalsContact O-ND2 3.14Å; P63-W86 HydrophobicContact CB-CH2 3.62Å; P63-W86 HydrophobicContact CB-CZ2 4.17Å; P63-W86 HydrophobicContact CB-CZ3 4Å; P63-W86 HydrophobicContact CG-CE3 4.32Å; P63-W86 HydrophobicContact CG-CH2 3.86Å; P63-W86 HydrophobicContact CG-CZ3 3.68Å; P63-F91 VanDerWaalsContact CD-CE2 3.41Å; P63-F91 HydrophobicContact CG-CD1 4.12Å; P63-F91 HydrophobicContact CG-CD2 3.67Å; P63-F91 HydrophobicContact CG-CE1 4.01Å; P63-F91 HydrophobicContact CG-CE2 3.53Å; P63-F91 HydrophobicContact CG-CG 3.96Å; P63-F91 HydrophobicContact CG-CZ 3.71Å; P63-A116 HydrophobicContact CG-CB 4.49Å; P63-F117 HydrophobicContact CB-CB 3.7Å; P63-F117 HydrophobicContact CG-CB 4.14Å; P63-R383 PolarHBondContact O-NH2 3.07Å
64R98Very high98.2Very high91 Ų9129.5 Ų29.534%0.34314%0.143SC..THydrogen-bonded Turntrans-84.1-3.1179.8-73-66.4177.591.61.6113.4D62 Q66 P113 A116 V118 D119 R383D62-R64 PolarHBondContact O-N 2.94Å; R64-Q66 PolarHBondContact O-N 2.98Å; R64-P113 PolarHBondContact NH2-O 2.65Å; R64-P113 VanDerWaalsContact NH2-O 3.07Å; R64-A116 VanDerWaalsContact CD-O 3.24Å; R64-A116 WeakPolarHBondContact CD-O 3.4Å; R64-A116 VanDerWaalsContact CG-O 3.24Å; R64-A116 WeakPolarHBondContact CG-O 3.46Å; R64-A116 PolarHBondContact NE-O 2.92Å; R64-V118 PolarHBondContact NH2-O 3.24Å; R64-D119 IonicContact NE-OD1 3.13Å; R64-R383 WeakPolarHBondContact O-CD 3.49Å; R64-R383 PolarHBondContact O-NH1 2.79Å
65N98.3Very high98.3Very high13 Ų1327 Ų277%0.0713%0.13CC..  trans-49.5128.8-178.3-165.6-85.6000112K59 D62 P63 C67 N68 R383K59-N65 HydrophobicContact CD-CB 4.22Å; K59-N65 PolarHBondContact NZ-ND2 2.86Å; D62-N65 HydrophobicContact CB-CB 4.29Å; D62-N65 VanDerWaalsContact O-CB 3.3Å; D62-N65 WeakPolarHBondContact O-CB 3.36Å; D62-N65 PolarHBondContact O-N 3.49Å; D62-N65 VanDerWaalsContact O-N 3.09Å; D62-N65 PolarHBondContact OD1-N 3.33Å; D62-N65 WeakPolarHBondContact OD2-CB 3.2Å; D62-N65 PolarHBondContact OD2-ND2 3.27Å; P63-N65 VanDerWaalsContact C-N 3.32Å; N65-C67 PolarHBondContact O-N 3Å; N65-C67 WeakPolarHBondContact OD1-CB 3.42Å; N65-C67 PolarHBondContact OD1-N 3.21Å; N65-N68 WeakPolarHBondContact O-CB 3.48Å; N65-N68 PolarHBondContact O-N 3.33Å; N65-N68 VanDerWaalsContact O-N 3.09Å; N65-R383 PolarHBondContact O-NH1 3.49Å
66Q98Very high98.3Very high48 Ų4827 Ų2722%0.22413%0.129CC..THydrogen-bonded Turntrans-63.8-15.4-17470-81.17.300114.5R64 R70 A297R64-Q66 PolarHBondContact O-N 2.98Å; Q66-R70 VanDerWaalsContact O-CZ 3.25Å; Q66-R70 PolarHBondContact O-NH1 3.17Å; Q66-R70 PolarHBondContact O-NH2 2.99Å; Q66-A297 HydrophobicContact CB-CB 4.3Å; Q66-A297 HydrophobicContact CG-CB 3.8Å; Q66-A297 WeakPolarHBondContact CG-O 3.2Å; Q66-A297 PolarHBondContact NE2-O 3.23Å; Q66-A297 WeakPolarHBondContact O-CB 3.31Å
67C98.5Very high98.4Very high2 Ų227.9 Ų27.91%0.01413%0.133CC..THydrogen-bonded Turntrans-93.7-13.4179.1-57.40000113.5N65 P293 N294N65-C67 PolarHBondContact O-N 3Å; N65-C67 WeakPolarHBondContact OD1-CB 3.42Å; N65-C67 PolarHBondContact OD1-N 3.21Å; C67-P293 HydrophobicContact CB-CB 4.09Å; C67-P293 HydrophobicContact CB-CG 4.08Å; C67-P293 WeakPolarHBondContact O-CB 3.45Å; C67-N294 VanDerWaalsContact CB-O 3.29Å; C67-N294 WeakPolarHBondContact CB-O 3.22Å
68N98.8Very high98.4Very high1 Ų124 Ų241%0.00512%0.119CC..SBendtrans-61.7145.6-177.3-71.7-10.1000111.9Y58 K59 D62 P63 N65 R70 Y147Y58-N68 WeakPolarHBondContact CA-OD1 3.46Å; K59-N68 PolarHBondContact N-OD1 2.92Å; D62-N68 PolarHBondContact O-ND2 3.19Å; P63-N68 PolarHBondContact O-ND2 3.05Å; P63-N68 VanDerWaalsContact O-ND2 3.14Å; N65-N68 WeakPolarHBondContact O-CB 3.48Å; N65-N68 PolarHBondContact O-N 3.33Å; N65-N68 VanDerWaalsContact O-N 3.09Å; N68-R70 WeakPolarHBondContact O-CD 3.46Å; N68-R70 PolarHBondContact O-NH1 3.41Å; N68-Y147 WeakPolarHBondContact O-CB 3.35Å
69D98.9Very high98.4Very high13 Ų1323.8 Ų23.87%0.0712%0.118CC..PPolyproline II helixtrans-55.6145158.3-72.3-20000109.7M56 R57 Y147 R148 Y150M56-D69 WeakPolarHBondContact CA-OD2 3.29Å; M56-D69 HydrophobicContact CB-CB 4.15Å; M56-D69 HydrophobicContact CG-CB 4.25Å; M56-D69 HydrophobicContact SD-CB 4.48Å; R57-D69 PolarHBondContact N-OD2 2.95Å; R57-D69 PolarHBondContact O-N 3.4Å; D69-Y147 WeakPolarHBondContact OD1-CA 3.19Å; D69-R148 CarbonylContact C-O 3.37Å; D69-R148 WeakPolarHBondContact CA-O 3.26Å; D69-R148 PolarHBondContact OD1-N 3.2Å; D69-Y150 HydrophobicContact CB-CD2 4.45Å; D69-Y150 HydrophobicContact CB-CE2 4.23Å
70R98.9Very high98.4Very high3 Ų322 Ų221%0.01111%0.111CC..EExtended strand (participates in β ladder)trans-98.1138.4180-83.654.7169.3-163.8-4.3109.6Q66 N68 M135 R148 V149 Y150Q66-R70 VanDerWaalsContact O-CZ 3.25Å; Q66-R70 PolarHBondContact O-NH1 3.17Å; Q66-R70 PolarHBondContact O-NH2 2.99Å; N68-R70 WeakPolarHBondContact O-CD 3.46Å; N68-R70 PolarHBondContact O-NH1 3.41Å; R70-M135 HydrophobicContact CB-SD 4.1Å; R70-M135 HydrophobicContact CG-SD 4.05Å; R70-R148 PolarHBondContact N-O 3.32Å; R70-V149 HydrophobicContact CB-CB 4.43Å; R70-V149 HydrophobicContact CB-CG1 4.06Å; R70-V149 HydrophobicContact CB-CG2 4.16Å; R70-V149 WeakPolarHBondContact O-CA 3.23Å; R70-Y150 PolarHBondContact O-N 3Å
71F98.9Very high98.5Very high25 Ų2521 Ų2111%0.1110%0.103CC..EExtended strand (participates in β ladder)trans-121.9126.5171.4179.9-117.8000110.9M48 L51 F52 M56 L73 L82 Y150 M152M48-F71 HydrophobicContact CE-CE1 3.77Å; M48-F71 HydrophobicContact CE-CZ 4.14Å; M48-F71 HydrophobicContact SD-CE1 3.74Å; M48-F71 HydrophobicContact SD-CE2 4.4Å; M48-F71 HydrophobicContact SD-CZ 3.45Å; M48-F71 WeakPolarHBondContact SD-CZ 3.46Å; L51-F71 HydrophobicContact CD2-CD2 3.36Å; L51-F71 HydrophobicContact CD2-CE2 3.35Å; L51-F71 HydrophobicContact CD2-CG 4.24Å; L51-F71 HydrophobicContact CD2-CZ 4.23Å; F52-F71 AromaticContact CE2-CD1 3.64Å; F52-F71 HydrophobicContact CE2-CD1 3.64Å; F52-F71 AromaticContact CE2-CE1 3.87Å; F52-F71 HydrophobicContact CE2-CE1 3.87Å; F52-F71 HydrophobicContact CE2-CG 4.03Å; F52-F71 HydrophobicContact CE2-CZ 4.45Å; F52-F71 AromaticContact CZ-CD1 3.67Å; F52-F71 HydrophobicContact CZ-CD1 3.67Å; F52-F71 HydrophobicContact CZ-CE1 4.18Å; F52-F71 HydrophobicContact CZ-CG 4.24Å; M56-F71 HydrophobicContact CE-CB 4.25Å; M56-F71 HydrophobicContact SD-CB 3.88Å; F71-L73 HydrophobicContact CE1-CB 3.92Å; F71-L73 HydrophobicContact CE1-CD1 4.35Å; F71-L73 HydrophobicContact CZ-CB 4.19Å; F71-L73 HydrophobicContact CZ-CD1 4.05Å; F71-L82 HydrophobicContact CD1-CD1 3.92Å; F71-L82 HydrophobicContact CE1-CD1 3.97Å; F71-Y150 CarbonylContact C-O 3.44Å; F71-Y150 WeakPolarHBondContact CA-O 3.44Å; F71-M152 HydrophobicContact CE2-CB 3.93Å; F71-M152 HydrophobicContact CE2-CE 4.46Å; F71-M152 HydrophobicContact CZ-CB 4.04Å; F71-M152 HydrophobicContact CZ-CE 4.32Å
72V98.9Very high98.6Very high4 Ų414.8 Ų14.82%0.0247%0.069CC..EExtended strand (participates in β ladder)trans-116115.2174.3-176.50000108.9S74 V120 T122 A132 M135 Y150 C151 M152V72-S74 PolarHBondContact O-N 3.29Å; V72-V120 HydrophobicContact CG1-CG2 4.04Å; V72-T122 HydrophobicContact CG1-CG2 3.99Å; V72-A132 HydrophobicContact CB-CB 4.44Å; V72-A132 HydrophobicContact CG2-CB 4.1Å; V72-M135 HydrophobicContact CG2-CE 4Å; V72-M135 HydrophobicContact CG2-SD 3.74Å; V72-Y150 PolarHBondContact N-O 2.8Å; V72-C151 HydrophobicContact CB-CB 4.44Å; V72-C151 WeakPolarHBondContact O-CA 3.45Å; V72-M152 PolarHBondContact O-N 3.46Å
73L98.9Very high98.7Very high6 Ų612 Ų123%0.0315%0.054CC..EExtended strand (participates in β ladder)trans-85.783.2171.9-175.367.7000109.1F71 K75 G76 A78 L82 P111 T122 M152F71-L73 HydrophobicContact CE1-CB 3.92Å; F71-L73 HydrophobicContact CE1-CD1 4.35Å; F71-L73 HydrophobicContact CZ-CB 4.19Å; F71-L73 HydrophobicContact CZ-CD1 4.05Å; L73-K75 VanDerWaalsContact C-N 3.31Å; L73-K75 HydrophobicContact CD1-CG 3.95Å; L73-K75 PolarHBondContact O-N 3.44Å; L73-G76 WeakPolarHBondContact O-CA 3.41Å; L73-G76 PolarHBondContact O-N 3.17Å; L73-A78 HydrophobicContact CD2-CB 4.26Å; L73-L82 HydrophobicContact CB-CD2 4.43Å; L73-L82 HydrophobicContact CD2-CB 3.96Å; L73-L82 HydrophobicContact CD2-CD2 4.31Å; L73-P111 HydrophobicContact CD2-CG 4.34Å; L73-T122 WeakPolarHBondContact O-CB 3.4Å; L73-T122 PolarHBondContact O-OG1 3.48Å; L73-M152 HydrophobicContact CD1-CB 4.31Å; L73-M152 HydrophobicContact CD1-SD 4.15Å
74S98.9Very high98.7Very high0 Ų011.7 Ų11.70%05%0.052CC..SBendtrans-60.8-39.7-178.8-1580000112.1V72 G76 G128 M152 E157V72-S74 PolarHBondContact O-N 3.29Å; S74-G76 PolarHBondContact O-N 2.75Å; S74-G128 VanDerWaalsContact OG-CA 3.23Å; S74-G128 WeakPolarHBondContact OG-CA 3.49Å; S74-G128 PolarHBondContact OG-N 2.85Å; S74-M152 WeakPolarHBondContact CA-O 3.37Å; S74-M152 WeakPolarHBondContact CB-O 3.43Å; S74-M152 PolarHBondContact N-O 3.47Å; S74-E157 WeakPolarHBondContact CB-OE1 3.2Å; S74-E157 PolarHBondContact OG-OE1 3.49Å
75K98.8Very high98.7Very high1 Ų17.3 Ų7.30%0.0044%0.036CC..SBendtrans-74.161.316756.2171.5-74.8175.10112.2S40 L73 H77 A78 M152 E157 D183S40-K75 PolarHBondContact O-NZ 3.18Å; L73-K75 VanDerWaalsContact C-N 3.31Å; L73-K75 HydrophobicContact CD1-CG 3.95Å; L73-K75 PolarHBondContact O-N 3.44Å; K75-H77 PolarHBondContact O-N 2.84Å; K75-A78 PolarHBondContact O-N 3.02Å; K75-M152 HydrophobicContact CD-CG 4.32Å; K75-M152 HydrophobicContact CD-SD 4.48Å; K75-M152 HydrophobicContact CG-CG 4.41Å; K75-M152 PolarHBondContact N-O 2.57Å; K75-E157 PolarHBondContact N-OE2 3.07Å; K75-D183 HydrophobicContact CD-CB 4.33Å; K75-D183 IonicContact NZ-OD2 2.74Å; K75-D183 PolarHBondContact NZ-OD2 3.03Å
76G98.5Very high98.7Very high0 Ų07.5 Ų7.50%04%0.035CC..G310 helixtrans-56.3-21.8-167.700000115L73 S74 A78 A79 H110 P111 T122L73-G76 WeakPolarHBondContact O-CA 3.41Å; L73-G76 PolarHBondContact O-N 3.17Å; S74-G76 PolarHBondContact O-N 2.75Å; G76-A78 PolarHBondContact O-N 3.14Å; G76-A78 VanDerWaalsContact O-N 3.14Å; G76-A79 WeakPolarHBondContact O-CB 3.48Å; G76-A79 PolarHBondContact O-N 3.14Å; G76-H110 VanDerWaalsContact C-CD2 3.49Å; G76-P111 WeakPolarHBondContact O-CD 3.44Å; G76-T122 WeakPolarHBondContact CA-OG1 3.19Å; G76-T122 PolarHBondContact N-O 2.82Å
77H98.7Very high98.7Very high23 Ų235.9 Ų5.911%0.1063%0.03CC..G310 helixtrans-63.5-18.2176.262.3-94.9000113.5H37 K75 A79 H110 H261H37-H77 PolarHBondContact ND1-O 3.05Å; K75-H77 PolarHBondContact O-N 2.84Å; H77-A79 PolarHBondContact O-N 3.29Å; H77-H110 VanDerWaalsContact CA-CD2 3.47Å; H77-H110 WeakPolarHBondContact CA-CD2 3.42Å; H77-H110 PolarHBondContact N-CD2 2.72Å; H77-H261 AromaticContact CD2-CE1 3.79Å; H77-H261 AromaticContact NE2-CE1 3.82Å
78A98.7Very high98.7Very high0 Ų08 Ų80%04%0.04CC..G310 helixtrans-80.217.217000000113.5L73 K75 G76 P80 V81L73-A78 HydrophobicContact CD2-CB 4.26Å; K75-A78 PolarHBondContact O-N 3.02Å; G76-A78 PolarHBondContact O-N 3.14Å; G76-A78 VanDerWaalsContact O-N 3.14Å; A78-P80 VanDerWaalsContact C-N 3.26Å; A78-P80 WeakPolarHBondContact O-CD 3.39Å; A78-V81 HydrophobicContact CB-CG1 4.28Å; A78-V81 VanDerWaalsContact O-CG1 3.31Å; A78-V81 WeakPolarHBondContact O-CG1 3.38Å; A78-V81 PolarHBondContact O-N 2.79Å
79A98.8Very high98.6Very high0 Ų08.9 Ų8.90%05%0.048CC..Hα-helixtrans-41.6-41.8178.400000115.4G76 H77 V81 L82 Y83 P111G76-A79 WeakPolarHBondContact O-CB 3.48Å; G76-A79 PolarHBondContact O-N 3.14Å; H77-A79 PolarHBondContact O-N 3.29Å; A79-V81 VanDerWaalsContact C-N 3.27Å; A79-V81 PolarHBondContact O-N 3.06Å; A79-L82 WeakPolarHBondContact O-CA 3.33Å; A79-L82 WeakPolarHBondContact O-CB 3.49Å; A79-L82 PolarHBondContact O-N 2.81Å; A79-Y83 HydrophobicContact CB-CE1 4Å; A79-Y83 HydrophobicContact CB-CE2 3.73Å; A79-Y83 VanDerWaalsContact CB-CZ 3.42Å; A79-Y83 WeakPolarHBondContact CB-OH 3.44Å; A79-Y83 VanDerWaalsContact O-CD1 3.31Å; A79-Y83 WeakPolarHBondContact O-CD1 3.48Å; A79-Y83 WeakPolarHBondContact O-CD2 3.43Å; A79-Y83 PolarHBondContact O-N 3.15Å; A79-P111 HydrophobicContact CB-CG 4.01Å
80P98.9Very high98.4Very high6 Ų611.4 Ų11.44%0.0398%0.077CC..Hα-helixtrans-57.4-33.8179.4-2736.1000114.7T30 A78 Y83 A84 L100T30-P80 HydrophobicContact CG2-CB 4.37Å; T30-P80 HydrophobicContact CG2-CG 3.84Å; A78-P80 VanDerWaalsContact C-N 3.26Å; A78-P80 WeakPolarHBondContact O-CD 3.39Å; P80-Y83 PolarHBondContact O-N 3.31Å; P80-A84 VanDerWaalsContact O-CB 3.3Å; P80-A84 WeakPolarHBondContact O-CB 3.38Å; P80-A84 PolarHBondContact O-N 3.35Å; P80-L100 HydrophobicContact CB-CD2 4.48Å; P80-L100 HydrophobicContact CG-CD1 4.44Å; P80-L100 HydrophobicContact CG-CD2 3.84Å
81V98.9Very high98.4Very high0 Ų014.9 Ų14.90%09%0.092CC..Hα-helixtrans-72.5-31.817780.20000112L22 S26 C41 M48 A78 A79 A85L22-V81 HydrophobicContact CB-CG2 3.97Å; L22-V81 HydrophobicContact CD1-CG2 4.26Å; S26-V81 PolarHBondContact OG-N 3.18Å; C41-V81 HydrophobicContact CB-CB 3.87Å; M48-V81 HydrophobicContact CB-CG2 4.3Å; M48-V81 HydrophobicContact CE-CG1 4.38Å; M48-V81 HydrophobicContact CG-CG1 3.81Å; M48-V81 HydrophobicContact CG-CG2 3.99Å; M48-V81 HydrophobicContact SD-CG1 4.38Å; A78-V81 HydrophobicContact CB-CG1 4.28Å; A78-V81 VanDerWaalsContact O-CG1 3.31Å; A78-V81 WeakPolarHBondContact O-CG1 3.38Å; A78-V81 PolarHBondContact O-N 2.79Å; A79-V81 VanDerWaalsContact C-N 3.27Å; A79-V81 PolarHBondContact O-N 3.06Å; V81-A85 WeakPolarHBondContact O-CB 3.35Å; V81-A85 PolarHBondContact O-N 3.14Å
82L98.9Very high98.3Very high6 Ų614.5 Ų14.53%0.0319%0.091CC..Hα-helixtrans-66.4-45.7172170.864.2000110.8M48 F52 F71 L73 A79 A84 A85 W86 P111 F117 V118M48-L82 HydrophobicContact CE-CB 4.31Å; M48-L82 HydrophobicContact CE-CD1 4.29Å; F52-L82 HydrophobicContact CZ-CD1 3.79Å; F71-L82 HydrophobicContact CD1-CD1 3.92Å; F71-L82 HydrophobicContact CE1-CD1 3.97Å; L73-L82 HydrophobicContact CB-CD2 4.43Å; L73-L82 HydrophobicContact CD2-CB 3.96Å; L73-L82 HydrophobicContact CD2-CD2 4.31Å; A79-L82 WeakPolarHBondContact O-CA 3.33Å; A79-L82 WeakPolarHBondContact O-CB 3.49Å; A79-L82 PolarHBondContact O-N 2.81Å; L82-A84 VanDerWaalsContact C-N 3.33Å; L82-A84 PolarHBondContact O-N 3.49Å; L82-A85 PolarHBondContact O-N 3.19Å; L82-W86 VanDerWaalsContact O-CD1 3.3Å; L82-W86 PolarHBondContact O-N 2.9Å; L82-W86 VanDerWaalsContact O-N 3.09Å; L82-P111 HydrophobicContact CD2-CB 4.24Å; L82-P111 HydrophobicContact CD2-CG 3.96Å; L82-F117 HydrophobicContact CG-CD2 4.47Å; L82-F117 HydrophobicContact CG-CE2 4.44Å; L82-V118 HydrophobicContact CD2-CG2 4.28Å
83Y98.8Very high98.2Very high3 Ų321.2 Ų21.21%0.01212%0.12CC..Hα-helixtrans-64.4-41.2179.2-51.2-22.2000111.1A79 P80 A85 W86 A87 L100 L107 E108 H110 L115 F117A79-Y83 HydrophobicContact CB-CE1 4Å; A79-Y83 HydrophobicContact CB-CE2 3.73Å; A79-Y83 VanDerWaalsContact CB-CZ 3.42Å; A79-Y83 WeakPolarHBondContact CB-OH 3.44Å; A79-Y83 VanDerWaalsContact O-CD1 3.31Å; A79-Y83 WeakPolarHBondContact O-CD1 3.48Å; A79-Y83 WeakPolarHBondContact O-CD2 3.43Å; A79-Y83 PolarHBondContact O-N 3.15Å; P80-Y83 PolarHBondContact O-N 3.31Å; Y83-A85 VanDerWaalsContact C-N 3.34Å; Y83-A85 PolarHBondContact O-N 3.39Å; Y83-W86 PolarHBondContact O-N 3.31Å; Y83-A87 PolarHBondContact O-N 3.35Å; Y83-L100 HydrophobicContact CD2-CD1 4.03Å; Y83-L100 HydrophobicContact CE2-CD1 3.69Å; Y83-L107 HydrophobicContact CD1-CD2 4.04Å; Y83-L107 HydrophobicContact CD2-CB 4.05Å; Y83-L107 HydrophobicContact CD2-CD1 4.42Å; Y83-L107 HydrophobicContact CD2-CD2 3.94Å; Y83-L107 HydrophobicContact CD2-CG 4.37Å; Y83-L107 HydrophobicContact CE1-CD2 4.44Å; Y83-L107 HydrophobicContact CE2-CB 4.03Å; Y83-L107 HydrophobicContact CE2-CD2 4.32Å; Y83-L107 HydrophobicContact CG-CD2 3.79Å; Y83-E108 VanDerWaalsContact CE2-O 3.3Å; Y83-E108 WeakPolarHBondContact CE2-O 3.37Å; Y83-E108 PolarHBondContact OH-O 2.84Å; Y83-H110 PolarHBondContact OH-O 3.34Å; Y83-L115 HydrophobicContact CD1-CD1 4.34Å; Y83-L115 HydrophobicContact CE1-CD1 3.63Å; Y83-F117 AromaticContact CD1-CE2 3.87Å; Y83-F117 HydrophobicContact CD1-CE2 3.87Å; Y83-F117 HydrophobicContact CD1-CZ 4.15Å; Y83-F117 HydrophobicContact CE1-CE2 4.19Å
84A98.8Very high98.1Very high0 Ų026.2 Ų26.20%014%0.144CC..Hα-helixtrans-60.8-41173.600000112.2L22 H25 P80 L82 W86 A87 E88L22-A84 VanDerWaalsContact CD2-C 3.44Å; L22-A84 HydrophobicContact CD2-CB 3.66Å; H25-A84 HydrophobicContact CB-CB 3.58Å; P80-A84 VanDerWaalsContact O-CB 3.3Å; P80-A84 WeakPolarHBondContact O-CB 3.38Å; P80-A84 PolarHBondContact O-N 3.35Å; L82-A84 VanDerWaalsContact C-N 3.33Å; L82-A84 PolarHBondContact O-N 3.49Å; A84-W86 VanDerWaalsContact C-N 3.34Å; A84-W86 PolarHBondContact O-N 3.01Å; A84-A87 WeakPolarHBondContact O-CB 3.3Å; A84-A87 PolarHBondContact O-N 2.93Å; A84-E88 WeakPolarHBondContact O-CG 3.48Å; A84-E88 PolarHBondContact O-N 3.24Å
85A98.6Very high98Very high0 Ų029.9 Ų29.90%017%0.169CC..Hα-helixtrans-63.8-39.6177.400000112L22 M48 F52 V81 L82 Y83 A87 E88 A89L22-A85 HydrophobicContact CD2-CB 4.17Å; M48-A85 HydrophobicContact CE-CB 3.93Å; F52-A85 HydrophobicContact CD1-CB 3.88Å; F52-A85 HydrophobicContact CD2-CB 4.29Å; F52-A85 HydrophobicContact CE1-CB 4.03Å; F52-A85 HydrophobicContact CE2-CB 4.44Å; F52-A85 HydrophobicContact CG-CB 4.03Å; F52-A85 HydrophobicContact CZ-CB 4.32Å; V81-A85 WeakPolarHBondContact O-CB 3.35Å; V81-A85 PolarHBondContact O-N 3.14Å; L82-A85 PolarHBondContact O-N 3.19Å; Y83-A85 VanDerWaalsContact C-N 3.34Å; Y83-A85 PolarHBondContact O-N 3.39Å; A85-A87 VanDerWaalsContact C-N 3.33Å; A85-E88 PolarHBondContact O-N 3.37Å; A85-A89 WeakPolarHBondContact O-CB 3.32Å; A85-A89 PolarHBondContact O-N 3.35Å
86W98.6Very high97.9Very high16 Ų1632.7 Ų32.76%0.06118%0.184CC..Hα-helixtrans-72-24.6173.9-77.2105.7000113.9F52 Y58 P63 L82 Y83 A84 A89 G90 F91 V92 F117F52-W86 HydrophobicContact CE1-CD2 4.34Å; F52-W86 AromaticContact CE1-CE2 3.76Å; F52-W86 HydrophobicContact CE1-CZ2 4.15Å; F52-W86 AromaticContact CE1-NE1 3.59Å; F52-W86 AromaticContact CZ-NE1 3.95Å; Y58-W86 AromaticContact CD2-CH2 3.76Å; Y58-W86 HydrophobicContact CD2-CH2 3.76Å; Y58-W86 HydrophobicContact CD2-CZ3 4.08Å; Y58-W86 AromaticContact CE2-CH2 3.83Å; Y58-W86 HydrophobicContact CE2-CH2 3.83Å; Y58-W86 AromaticContact CE2-CZ3 3.83Å; Y58-W86 HydrophobicContact CE2-CZ3 3.83Å; P63-W86 HydrophobicContact CB-CH2 3.62Å; P63-W86 HydrophobicContact CB-CZ2 4.17Å; P63-W86 HydrophobicContact CB-CZ3 4Å; P63-W86 HydrophobicContact CG-CE3 4.32Å; P63-W86 HydrophobicContact CG-CH2 3.86Å; P63-W86 HydrophobicContact CG-CZ3 3.68Å; L82-W86 VanDerWaalsContact O-CD1 3.3Å; L82-W86 PolarHBondContact O-N 2.9Å; L82-W86 VanDerWaalsContact O-N 3.09Å; Y83-W86 PolarHBondContact O-N 3.31Å; A84-W86 VanDerWaalsContact C-N 3.34Å; A84-W86 PolarHBondContact O-N 3.01Å; W86-A89 HydrophobicContact CE3-CB 4.38Å; W86-G90 PolarHBondContact O-N 2.96Å; W86-F91 HydrophobicContact CE3-CB 3.7Å; W86-F91 HydrophobicContact CE3-CD1 4.48Å; W86-F91 HydrophobicContact CE3-CG 4.19Å; W86-F91 HydrophobicContact CZ3-CB 4.34Å; W86-F91 PolarHBondContact O-N 3.47Å; W86-V92 HydrophobicContact CB-CB 4.41Å; W86-V92 HydrophobicContact CB-CG2 3.79Å; W86-V92 PolarHBondContact O-N 2.77Å; W86-V92 VanDerWaalsContact O-N 3.11Å; W86-F117 HydrophobicContact CB-CD1 4.33Å; W86-F117 HydrophobicContact CB-CE1 4.37Å; W86-F117 AromaticContact CD1-CD2 3.35Å; W86-F117 AromaticContact CD1-CE2 3.87Å; W86-F117 AromaticContact CD1-CG 3.49Å; W86-F117 VanDerWaalsContact CD1-CG 3.49Å; W86-F117 HydrophobicContact CD2-CB 3.66Å; W86-F117 HydrophobicContact CD2-CD1 4.15Å; W86-F117 HydrophobicContact CD2-CD2 4.5Å; W86-F117 AromaticContact CD2-CG 3.87Å; W86-F117 HydrophobicContact CD2-CG 3.87Å; W86-F117 AromaticContact CE2-CG 3.75Å; W86-F117 HydrophobicContact CE3-CB 4.3Å; W86-F117 HydrophobicContact CG-CB 4.06Å; W86-F117 AromaticContact CG-CD1 3.94Å; W86-F117 HydrophobicContact CG-CD1 3.94Å; W86-F117 HydrophobicContact CG-CD2 4Å; W86-F117 HydrophobicContact CG-CE1 4.39Å; W86-F117 HydrophobicContact CG-CE2 4.44Å; W86-F117 AromaticContact CG-CG 3.73Å; W86-F117 HydrophobicContact CG-CG 3.73Å; W86-F117 HydrophobicContact CH2-CB 4.09Å; W86-F117 HydrophobicContact CZ2-CB 3.43Å; W86-F117 VanDerWaalsContact CZ2-CB 3.43Å; W86-F117 HydrophobicContact CZ2-CG 4.46Å; W86-F117 HydrophobicContact CZ3-CB 4.48Å; W86-F117 VanDerWaalsContact NE1-CB 3.31Å; W86-F117 AromaticContact NE1-CD2 3.52Å; W86-F117 AromaticContact NE1-CG 3.51Å
87A98.1Very high97.9Very high14 Ų1433.1 Ų33.112%0.11619%0.186CC..Hα-helixtrans-71.9-44.8170.400000111.8Y83 A84 A85 A89 G90 V92 L97Y83-A87 PolarHBondContact O-N 3.35Å; A84-A87 WeakPolarHBondContact O-CB 3.3Å; A84-A87 PolarHBondContact O-N 2.93Å; A85-A87 VanDerWaalsContact C-N 3.33Å; A87-A89 VanDerWaalsContact C-N 3.25Å; A87-A89 PolarHBondContact O-N 3.03Å; A87-G90 WeakPolarHBondContact O-CA 3.35Å; A87-G90 PolarHBondContact O-N 2.82Å; A87-V92 VanDerWaalsContact CA-O 3.26Å; A87-V92 WeakPolarHBondContact CA-O 3.47Å; A87-V92 HydrophobicContact CB-CB 4.12Å; A87-V92 HydrophobicContact CB-CG1 4.33Å; A87-L97 HydrophobicContact CB-CD1 3.81Å; A87-L97 HydrophobicContact CB-CD2 4.25Å; A87-L97 HydrophobicContact CB-CG 4.27Å
88E97.4Very high97.9Very high47 Ų4735.8 Ų35.822%0.2220%0.201CC..Hα-helixtrans-65.2-29.2173.9-68.7-64.1139.600112.2K21 L22 H25 F53 A84 A85 G90K21-E88 WeakPolarHBondContact CD-OE2 3.45Å; K21-E88 IonicContact NZ-OE2 3.19Å; K21-E88 PolarHBondContact NZ-OE2 3.23Å; L22-E88 HydrophobicContact CD2-CG 3.98Å; H25-E88 IonicContact CD2-OE1 3.76Å; H25-E88 PolarHBondContact CD2-OE1 3.36Å; H25-E88 IonicContact CE1-OE1 2.69Å; H25-E88 IonicContact NE2-OE1 2.82Å; H25-E88 PolarHBondContact NE2-OE1 2.83Å; F53-E88 HydrophobicContact CE1-CB 4.24Å; F53-E88 HydrophobicContact CE2-CB 4.29Å; F53-E88 HydrophobicContact CZ-CB 3.55Å; A84-E88 WeakPolarHBondContact O-CG 3.48Å; A84-E88 PolarHBondContact O-N 3.24Å; A85-E88 PolarHBondContact O-N 3.37Å; E88-G90 PolarHBondContact O-N 3.06Å
89A96.7Very high97.9Very high20 Ų2038.2 Ų38.217%0.16521%0.214CC..THydrogen-bonded Turntrans-76.5-7.3171.400000113.7F53 Y58 A60 A85 W86 A87F53-A89 HydrophobicContact CE1-CB 4.28Å; F53-A89 HydrophobicContact CZ-CB 4.4Å; Y58-A89 HydrophobicContact CE2-CB 4.46Å; A60-A89 HydrophobicContact CB-CB 4.31Å; A60-A89 WeakPolarHBondContact CB-O 3.38Å; A85-A89 WeakPolarHBondContact O-CB 3.32Å; A85-A89 PolarHBondContact O-N 3.35Å; W86-A89 HydrophobicContact CE3-CB 4.38Å; A87-A89 VanDerWaalsContact C-N 3.25Å; A87-A89 PolarHBondContact O-N 3.03Å
90G95.9Very high97.9Very high66 Ų6638.2 Ų38.268%0.6821%0.214SC*.THydrogen-bonded Turntrans86.86.317600000116.2W86 A87 E88W86-G90 PolarHBondContact O-N 2.96Å; A87-G90 WeakPolarHBondContact O-CA 3.35Å; A87-G90 PolarHBondContact O-N 2.82Å; E88-G90 PolarHBondContact O-N 3.06Å
91F97.3Very high97.8Very high76 Ų7642.1 Ų42.133%0.33323%0.228SC..SBendtrans-86-45178.7-173-98.8000112.4A60 P63 W86 A116 F117A60-F91 WeakPolarHBondContact O-CB 3.49Å; A60-F91 WeakPolarHBondContact O-CD2 3.39Å; P63-F91 VanDerWaalsContact CD-CE2 3.41Å; P63-F91 HydrophobicContact CG-CD1 4.12Å; P63-F91 HydrophobicContact CG-CD2 3.67Å; P63-F91 HydrophobicContact CG-CE1 4.01Å; P63-F91 HydrophobicContact CG-CE2 3.53Å; P63-F91 HydrophobicContact CG-CG 3.96Å; P63-F91 HydrophobicContact CG-CZ 3.71Å; W86-F91 HydrophobicContact CE3-CB 3.7Å; W86-F91 HydrophobicContact CE3-CD1 4.48Å; W86-F91 HydrophobicContact CE3-CG 4.19Å; W86-F91 HydrophobicContact CZ3-CB 4.34Å; W86-F91 PolarHBondContact O-N 3.47Å; F91-A116 HydrophobicContact CE1-CB 4.22Å; F91-A116 HydrophobicContact CZ-CB 3.85Å; F91-F117 AromaticContact CD1-CD1 3.53Å; F91-F117 HydrophobicContact CD1-CD1 3.53Å; F91-F117 AromaticContact CD1-CE1 3.9Å; F91-F117 HydrophobicContact CD1-CE1 3.9Å; F91-F117 AromaticContact CE1-CD1 3.57Å; F91-F117 HydrophobicContact CE1-CD1 3.57Å; F91-F117 AromaticContact CE1-CE1 3.98Å; F91-F117 HydrophobicContact CE1-CE1 3.98Å
92V97.7Very high97.8Very high16 Ų1646.5 Ų46.510%0.09725%0.247CC..SBendtrans-90.9136.6175.8174.50000108.8W86 A87 E94 L97 L107 F117W86-V92 HydrophobicContact CB-CB 4.41Å; W86-V92 HydrophobicContact CB-CG2 3.79Å; W86-V92 PolarHBondContact O-N 2.77Å; W86-V92 VanDerWaalsContact O-N 3.11Å; A87-V92 VanDerWaalsContact CA-O 3.26Å; A87-V92 WeakPolarHBondContact CA-O 3.47Å; A87-V92 HydrophobicContact CB-CB 4.12Å; A87-V92 HydrophobicContact CB-CG1 4.33Å; V92-E94 PolarHBondContact O-N 3.26Å; V92-L97 HydrophobicContact CG1-CD2 4Å; V92-L107 HydrophobicContact CG1-CD1 4.3Å; V92-F117 HydrophobicContact CG2-CD1 4.38Å; V92-F117 HydrophobicContact CG2-CE1 3.47Å; V92-F117 VanDerWaalsContact CG2-CE1 3.47Å; V92-F117 HydrophobicContact CG2-CZ 3.9Å
93K96.9Very high97.7Very high145 Ų14554.9 Ų54.963%0.6329%0.29SS*.  trans-71.3131172.3-62.7173.8-178.2172.20109S95 D96K93-S95 PolarHBondContact O-N 3.34Å; K93-S95 VanDerWaalsContact O-N 3.14Å; K93-D96 HydrophobicContact CB-CB 4.48Å; K93-D96 WeakPolarHBondContact O-CB 3.35Å; K93-D96 PolarHBondContact O-N 2.91Å
94E95.8Very high97.5Very high112 Ų11261.1 Ų61.152%0.52332%0.324SS..G310 helixtrans-54.2-37179.3-172-174.9151.500112.3H25 V92 D96 L97H25-E94 IonicContact CE1-OE1 3.88Å; H25-E94 PolarHBondContact CE1-OE1 2.83Å; V92-E94 PolarHBondContact O-N 3.26Å; E94-D96 PolarHBondContact O-N 3.41Å; E94-L97 HydrophobicContact CG-CD1 4.3Å; E94-L97 VanDerWaalsContact O-CB 3.31Å; E94-L97 WeakPolarHBondContact O-CB 3.44Å; E94-L97 WeakPolarHBondContact O-CG 3.45Å; E94-L97 PolarHBondContact O-N 2.98Å
95S96.9Very high97.4Very high77 Ų7762.2 Ų62.254%0.53833%0.331SS..G310 helixtrans-59.3-32.6176.655.70000113.6K93 L97 L98K93-S95 PolarHBondContact O-N 3.34Å; K93-S95 VanDerWaalsContact O-N 3.14Å; S95-L97 PolarHBondContact O-N 2.88Å; S95-L98 PolarHBondContact O-N 3.35Å
96D97.5Very high97.3Very high60 Ų6066.4 Ų66.432%0.32135%0.354SS..G310 helixtrans-73.4-21.8-175.6-62.4-11.8000111.2K93 E94 L98 N99 L107K93-D96 HydrophobicContact CB-CB 4.48Å; K93-D96 WeakPolarHBondContact O-CB 3.35Å; K93-D96 PolarHBondContact O-N 2.91Å; E94-D96 PolarHBondContact O-N 3.41Å; D96-L98 PolarHBondContact O-N 2.94Å; D96-L98 VanDerWaalsContact O-N 3.14Å; D96-N99 WeakPolarHBondContact O-CA 3.46Å; D96-N99 WeakPolarHBondContact O-CB 3.37Å; D96-N99 PolarHBondContact O-N 2.84Å; D96-L107 HydrophobicContact CB-CD1 4.45Å; D96-L107 WeakPolarHBondContact O-CD1 3.22Å
97L98.4Very high97.3Very high8 Ų866 Ų664%0.04235%0.353CS..G310 helixtrans-57.7-30175.9-59.6177.4000112.4H25 A29 A87 V92 E94 S95 N99 L100 L107H25-L97 HydrophobicContact CB-CD1 3.96Å; A29-L97 WeakPolarHBondContact CB-O 3.26Å; A87-L97 HydrophobicContact CB-CD1 3.81Å; A87-L97 HydrophobicContact CB-CD2 4.25Å; A87-L97 HydrophobicContact CB-CG 4.27Å; V92-L97 HydrophobicContact CG1-CD2 4Å; E94-L97 HydrophobicContact CG-CD1 4.3Å; E94-L97 VanDerWaalsContact O-CB 3.31Å; E94-L97 WeakPolarHBondContact O-CB 3.44Å; E94-L97 WeakPolarHBondContact O-CG 3.45Å; E94-L97 PolarHBondContact O-N 2.98Å; S95-L97 PolarHBondContact O-N 2.88Å; L97-N99 PolarHBondContact O-N 3.22Å; L97-L100 WeakPolarHBondContact O-CB 3.31Å; L97-L100 PolarHBondContact O-N 2.88Å; L97-L107 HydrophobicContact CD2-CD1 4.04Å
98L98.2Very high97.3Very high79 Ų7967.9 Ų67.941%0.41436%0.359SS..G310 helixtrans-75.3-7177.3-57.2-178.2000113.3K28 A32 S95 D96K28-L98 HydrophobicContact CB-CD2 3.95Å; A32-L98 HydrophobicContact CB-CB 4.38Å; A32-L98 HydrophobicContact CB-CD2 4.32Å; S95-L98 PolarHBondContact O-N 3.35Å; D96-L98 PolarHBondContact O-N 2.94Å; D96-L98 VanDerWaalsContact O-N 3.14Å
99N98.3Very high97.3Very high51 Ų5166.4 Ų66.427%0.27336%0.357SS..G310 helixtrans-97.910.2175.4-61.1-39.7000113.1D96 L97 R101 K102 C105D96-N99 WeakPolarHBondContact O-CA 3.46Å; D96-N99 WeakPolarHBondContact O-CB 3.37Å; D96-N99 PolarHBondContact O-N 2.84Å; L97-N99 PolarHBondContact O-N 3.22Å; N99-R101 PolarHBondContact O-N 3.19Å; N99-K102 HydrophobicContact CB-CD 4.1Å; N99-K102 WeakPolarHBondContact O-CB 3.48Å; N99-K102 WeakPolarHBondContact O-CG 3.48Å; N99-K102 PolarHBondContact O-N 2.93Å; N99-K102 VanDerWaalsContact O-N 3.1Å; N99-K102 PolarHBondContact OD1-NZ 2.89Å; N99-C105 HydrophobicContact CB-CB 3.77Å; N99-C105 VanDerWaalsContact O-CB 3.32Å; N99-C105 WeakPolarHBondContact O-CB 3.48Å
100L98.6Very high97.4Very high1 Ų168.7 Ų68.71%0.00536%0.364CS..THydrogen-bonded Turntrans-42.3131.4172.9176.267.6000111.7A29 T30 S33 P80 Y83 L97 K102A29-L100 HydrophobicContact CB-CB 4.19Å; A29-L100 HydrophobicContact CB-CD2 3.87Å; T30-L100 HydrophobicContact CG2-CD2 3.91Å; S33-L100 WeakPolarHBondContact CB-O 3.45Å; P80-L100 HydrophobicContact CB-CD2 4.48Å; P80-L100 HydrophobicContact CG-CD1 4.44Å; P80-L100 HydrophobicContact CG-CD2 3.84Å; Y83-L100 HydrophobicContact CD2-CD1 4.03Å; Y83-L100 HydrophobicContact CE2-CD1 3.69Å; L97-L100 WeakPolarHBondContact O-CB 3.31Å; L97-L100 PolarHBondContact O-N 2.88Å; L100-K102 PolarHBondContact O-N 3.27Å; L100-K102 VanDerWaalsContact O-N 3.13Å
101R98.3Very high97.5Very high87 Ų8765.7 Ų65.733%0.32833%0.332SS..THydrogen-bonded Turntrans62.89.3176.2-65.6164.7172.4-129.3-10.6115.7S35 N99 L107S35-R101 VanDerWaalsContact OG-CD 3.25Å; S35-R101 WeakPolarHBondContact OG-CD 3.02Å; S35-R101 PolarHBondContact OG-NH1 2.94Å; N99-R101 PolarHBondContact O-N 3.19Å; R101-L107 PolarHBondContact N-O 2.87Å
102K98Very high97.5Very high92 Ų9262.7 Ų62.740%0.432%0.32SS..  trans-79149.9170.9-60.9-176.7-174.51690110.3N99 L100 D104 C105N99-K102 HydrophobicContact CB-CD 4.1Å; N99-K102 WeakPolarHBondContact O-CB 3.48Å; N99-K102 WeakPolarHBondContact O-CG 3.48Å; N99-K102 PolarHBondContact O-N 2.93Å; N99-K102 VanDerWaalsContact O-N 3.1Å; N99-K102 PolarHBondContact OD1-NZ 2.89Å; L100-K102 PolarHBondContact O-N 3.27Å; L100-K102 VanDerWaalsContact O-N 3.13Å; K102-D104 WeakPolarHBondContact CB-OD1 3.2Å; K102-D104 PolarHBondContact O-N 3.39Å; K102-C105 HydrophobicContact CB-CB 4.45Å; K102-C105 PolarHBondContact O-N 2.9Å
103I97.4Very high97.5Very high182 Ų18262.6 Ų62.693%0.93332%0.32SS*.THydrogen-bonded Turntrans-64.9-23.4-176.3-167.2166.1000113.3
104D95Very high97.5Very high134 Ų13460.9 Ų60.972%0.71731%0.313SS*.THydrogen-bonded Turntrans-99.413.3-178.660.3-17.3000113.2K102K102-D104 WeakPolarHBondContact CB-OD1 3.2Å; K102-D104 PolarHBondContact O-N 3.39Å
105C95.4Very high97.6Very high23 Ų2356.2 Ų56.216%0.15529%0.291CS..  trans-132133.7178.8-172.50000111.3N99 K102 L107N99-C105 HydrophobicContact CB-CB 3.77Å; N99-C105 VanDerWaalsContact O-CB 3.32Å; N99-C105 WeakPolarHBondContact O-CB 3.48Å; K102-C105 HydrophobicContact CB-CB 4.45Å; K102-C105 PolarHBondContact O-N 2.9Å; C105-L107 PolarHBondContact O-N 2.91Å; C105-L107 PolarHBondContact SG-N 3.31Å
106D97.3Very high97.7Very high89 Ų8954.3 Ų54.348%0.47628%0.28SS..SBendtrans-74.5-7.8177.7-69.9-36.8000113.5E108 L115D106-E108 PolarHBondContact O-N 3.21Å; D106-L115 HydrophobicContact CB-CD2 3.83Å
107L98.2Very high97.7Very high7 Ų752.1 Ų52.14%0.03727%0.268CS..  trans-73.178170.4-61.5-173.7000109.9Y83 V92 D96 L97 R101 C105 L115 F117Y83-L107 HydrophobicContact CD1-CD2 4.04Å; Y83-L107 HydrophobicContact CD2-CB 4.05Å; Y83-L107 HydrophobicContact CD2-CD1 4.42Å; Y83-L107 HydrophobicContact CD2-CD2 3.94Å; Y83-L107 HydrophobicContact CD2-CG 4.37Å; Y83-L107 HydrophobicContact CE1-CD2 4.44Å; Y83-L107 HydrophobicContact CE2-CB 4.03Å; Y83-L107 HydrophobicContact CE2-CD2 4.32Å; Y83-L107 HydrophobicContact CG-CD2 3.79Å; V92-L107 HydrophobicContact CG1-CD1 4.3Å; D96-L107 HydrophobicContact CB-CD1 4.45Å; D96-L107 WeakPolarHBondContact O-CD1 3.22Å; L97-L107 HydrophobicContact CD2-CD1 4.04Å; R101-L107 PolarHBondContact N-O 2.87Å; C105-L107 PolarHBondContact O-N 2.91Å; C105-L107 PolarHBondContact SG-N 3.31Å; L107-L115 HydrophobicContact CD2-CD1 4.32Å; L107-L115 HydrophobicContact CD2-CD2 3.96Å; L107-F117 HydrophobicContact CD2-CZ 4.3Å
108E97.3Very high97.7Very high53 Ų5352.1 Ų52.125%0.24827%0.268CS..  trans-75.5170.5-176.4-69.2-180167.200112.6Y83 D106 H110 T112 K114Y83-E108 VanDerWaalsContact CE2-O 3.3Å; Y83-E108 WeakPolarHBondContact CE2-O 3.37Å; Y83-E108 PolarHBondContact OH-O 2.84Å; D106-E108 PolarHBondContact O-N 3.21Å; E108-H110 PolarHBondContact O-N 2.9Å; E108-T112 WeakPolarHBondContact OE2-CB 3.47Å; E108-T112 WeakPolarHBondContact OE2-CG2 3.46Å; E108-T112 PolarHBondContact OE2-OG1 3.03Å; E108-K114 IonicContact OE1-NZ 2.68Å; E108-K114 PolarHBondContact OE1-NZ 2.63Å
109G98.1Very high97.8Very high17 Ų1749.1 Ų49.118%0.17525%0.252CS..SBendtrans-65.6-18.8-178.200000115.3
110H98.7Very high97.8Very high68 Ų6847.2 Ų47.232%0.31524%0.242SC..SBendtrans-139.7155.1171.7-6588.4000108.1G76 H77 Y83 E108 T112 G123G76-H110 VanDerWaalsContact C-CD2 3.49Å; H77-H110 VanDerWaalsContact CA-CD2 3.47Å; H77-H110 WeakPolarHBondContact CA-CD2 3.42Å; H77-H110 PolarHBondContact N-CD2 2.72Å; Y83-H110 PolarHBondContact OH-O 3.34Å; E108-H110 PolarHBondContact O-N 2.9Å; H110-T112 PolarHBondContact O-N 3.02Å; H110-G123 VanDerWaalsContact CD2-CA 3.49Å; H110-G123 WeakPolarHBondContact CD2-CA 3.41Å
111P98.1Very high97.8Very high2 Ų247.4 Ų47.41%0.01324%0.244CC..  trans-63134.2179.8-2132.5000111.5L73 G76 A79 L82 V118 A121L73-P111 HydrophobicContact CD2-CG 4.34Å; G76-P111 WeakPolarHBondContact O-CD 3.44Å; A79-P111 HydrophobicContact CB-CG 4.01Å; L82-P111 HydrophobicContact CD2-CB 4.24Å; L82-P111 HydrophobicContact CD2-CG 3.96Å; P111-V118 HydrophobicContact CB-CB 4.42Å; P111-V118 HydrophobicContact CB-CG1 3.71Å; P111-V118 HydrophobicContact CB-CG2 3.77Å; P111-A121 VanDerWaalsContact O-CA 3.32Å; P111-A121 WeakPolarHBondContact O-CA 3.48Å
112T98Very high97.8Very high14 Ų1443.4 Ų43.49%0.08623%0.229CC..  trans-133.8153.4168.9650000111.2E108 H110 K114 L115 V118 A121 I409E108-T112 WeakPolarHBondContact OE2-CB 3.47Å; E108-T112 WeakPolarHBondContact OE2-CG2 3.46Å; E108-T112 PolarHBondContact OE2-OG1 3.03Å; H110-T112 PolarHBondContact O-N 3.02Å; T112-K114 PolarHBondContact O-N 3.08Å; T112-L115 PolarHBondContact O-N 3.04Å; T112-V118 WeakPolarHBondContact O-CB 3.31Å; T112-A121 HydrophobicContact CG2-CB 4.32Å; T112-I409 HydrophobicContact CG2-CG2 4.26Å
113P98Very high97.8Very high14 Ų1440.5 Ų40.59%0.09123%0.226CC..THydrogen-bonded Turntrans-69.15.1-175.7-28.342.1000116.8R64 L115 V118 D119 S410R64-P113 PolarHBondContact NH2-O 2.65Å; R64-P113 VanDerWaalsContact NH2-O 3.07Å; P113-L115 PolarHBondContact O-N 2.73Å; P113-V118 WeakPolarHBondContact CA-O 3.48Å; P113-V118 HydrophobicContact CG-CG1 4.41Å; P113-D119 WeakPolarHBondContact CG-O 3.44Å; P113-S410 WeakPolarHBondContact CG-O 3.35Å
114K96.3Very high97.8Very high109 Ų10933.1 Ų33.147%0.47419%0.19SC..THydrogen-bonded Turntrans-57.9-32.7160.8-66.5-179.2-178.9172.50110.9E108 T112E108-K114 IonicContact OE1-NZ 2.68Å; E108-K114 PolarHBondContact OE1-NZ 2.63Å; T112-K114 PolarHBondContact O-N 3.08Å
115L98.3Very high98Very high14 Ų1429.4 Ų29.47%0.07317%0.17CC..SBendtrans-80.9123.5173.2-60.9170.4000109.4Y83 D106 L107 T112 P113 F117 V118Y83-L115 HydrophobicContact CD1-CD1 4.34Å; Y83-L115 HydrophobicContact CE1-CD1 3.63Å; D106-L115 HydrophobicContact CB-CD2 3.83Å; L107-L115 HydrophobicContact CD2-CD1 4.32Å; L107-L115 HydrophobicContact CD2-CD2 3.96Å; T112-L115 PolarHBondContact O-N 3.04Å; P113-L115 PolarHBondContact O-N 2.73Å; L115-F117 HydrophobicContact CB-CD1 4.47Å; L115-F117 HydrophobicContact CB-CD2 4.23Å; L115-F117 HydrophobicContact CB-CE1 4.1Å; L115-F117 HydrophobicContact CB-CE2 3.85Å; L115-F117 HydrophobicContact CB-CZ 3.79Å; L115-F117 HydrophobicContact CD1-CE2 3.76Å; L115-F117 HydrophobicContact CD1-CZ 3.76Å; L115-F117 HydrophobicContact CD2-CE1 4.17Å; L115-F117 HydrophobicContact CD2-CZ 3.81Å; L115-F117 HydrophobicContact CG-CE2 4.27Å; L115-F117 HydrophobicContact CG-CZ 3.99Å; L115-F117 PolarHBondContact O-N 3.36Å; L115-F117 VanDerWaalsContact O-N 3.09Å; L115-V118 HydrophobicContact CB-CB 4.2Å; L115-V118 HydrophobicContact CB-CG2 3.77Å; L115-V118 HydrophobicContact CD1-CG2 4.12Å; L115-V118 PolarHBondContact O-N 3.23Å
116A97.9Very high98.2Very high36 Ų3628.4 Ų28.430%0.29816%0.163SC..THydrogen-bonded Turntrans-56.5-30.8-178.400000112.8P63 R64 F91 V118P63-A116 HydrophobicContact CG-CB 4.49Å; R64-A116 VanDerWaalsContact CD-O 3.24Å; R64-A116 WeakPolarHBondContact CD-O 3.4Å; R64-A116 VanDerWaalsContact CG-O 3.24Å; R64-A116 WeakPolarHBondContact CG-O 3.46Å; R64-A116 PolarHBondContact NE-O 2.92Å; F91-A116 HydrophobicContact CE1-CB 4.22Å; F91-A116 HydrophobicContact CZ-CB 3.85Å; A116-V118 VanDerWaalsContact C-N 3.28Å; A116-V118 PolarHBondContact O-N 2.87Å
117F98.3Very high98.2Very high15 Ų1525 Ų257%0.06615%0.145CC..THydrogen-bonded Turntrans-84.46.4178.352.8-99.6000115.3P63 L82 Y83 W86 F91 V92 L107 L115P63-F117 HydrophobicContact CB-CB 3.7Å; P63-F117 HydrophobicContact CG-CB 4.14Å; L82-F117 HydrophobicContact CG-CD2 4.47Å; L82-F117 HydrophobicContact CG-CE2 4.44Å; Y83-F117 AromaticContact CD1-CE2 3.87Å; Y83-F117 HydrophobicContact CD1-CE2 3.87Å; Y83-F117 HydrophobicContact CD1-CZ 4.15Å; Y83-F117 HydrophobicContact CE1-CE2 4.19Å; W86-F117 HydrophobicContact CB-CD1 4.33Å; W86-F117 HydrophobicContact CB-CE1 4.37Å; W86-F117 AromaticContact CD1-CD2 3.35Å; W86-F117 AromaticContact CD1-CE2 3.87Å; W86-F117 AromaticContact CD1-CG 3.49Å; W86-F117 VanDerWaalsContact CD1-CG 3.49Å; W86-F117 HydrophobicContact CD2-CB 3.66Å; W86-F117 HydrophobicContact CD2-CD1 4.15Å; W86-F117 HydrophobicContact CD2-CD2 4.5Å; W86-F117 AromaticContact CD2-CG 3.87Å; W86-F117 HydrophobicContact CD2-CG 3.87Å; W86-F117 AromaticContact CE2-CG 3.75Å; W86-F117 HydrophobicContact CE3-CB 4.3Å; W86-F117 HydrophobicContact CG-CB 4.06Å; W86-F117 AromaticContact CG-CD1 3.94Å; W86-F117 HydrophobicContact CG-CD1 3.94Å; W86-F117 HydrophobicContact CG-CD2 4Å; W86-F117 HydrophobicContact CG-CE1 4.39Å; W86-F117 HydrophobicContact CG-CE2 4.44Å; W86-F117 AromaticContact CG-CG 3.73Å; W86-F117 HydrophobicContact CG-CG 3.73Å; W86-F117 HydrophobicContact CH2-CB 4.09Å; W86-F117 HydrophobicContact CZ2-CB 3.43Å; W86-F117 VanDerWaalsContact CZ2-CB 3.43Å; W86-F117 HydrophobicContact CZ2-CG 4.46Å; W86-F117 HydrophobicContact CZ3-CB 4.48Å; W86-F117 VanDerWaalsContact NE1-CB 3.31Å; W86-F117 AromaticContact NE1-CD2 3.52Å; W86-F117 AromaticContact NE1-CG 3.51Å; F91-F117 AromaticContact CD1-CD1 3.53Å; F91-F117 HydrophobicContact CD1-CD1 3.53Å; F91-F117 AromaticContact CD1-CE1 3.9Å; F91-F117 HydrophobicContact CD1-CE1 3.9Å; F91-F117 AromaticContact CE1-CD1 3.57Å; F91-F117 HydrophobicContact CE1-CD1 3.57Å; F91-F117 AromaticContact CE1-CE1 3.98Å; F91-F117 HydrophobicContact CE1-CE1 3.98Å; V92-F117 HydrophobicContact CG2-CD1 4.38Å; V92-F117 HydrophobicContact CG2-CE1 3.47Å; V92-F117 VanDerWaalsContact CG2-CE1 3.47Å; V92-F117 HydrophobicContact CG2-CZ 3.9Å; L107-F117 HydrophobicContact CD2-CZ 4.3Å; L115-F117 HydrophobicContact CB-CD1 4.47Å; L115-F117 HydrophobicContact CB-CD2 4.23Å; L115-F117 HydrophobicContact CB-CE1 4.1Å; L115-F117 HydrophobicContact CB-CE2 3.85Å; L115-F117 HydrophobicContact CB-CZ 3.79Å; L115-F117 HydrophobicContact CD1-CE2 3.76Å; L115-F117 HydrophobicContact CD1-CZ 3.76Å; L115-F117 HydrophobicContact CD2-CE1 4.17Å; L115-F117 HydrophobicContact CD2-CZ 3.81Å; L115-F117 HydrophobicContact CG-CE2 4.27Å; L115-F117 HydrophobicContact CG-CZ 3.99Å; L115-F117 PolarHBondContact O-N 3.36Å; L115-F117 VanDerWaalsContact O-N 3.09Å
118V98.8Very high98.3Very high8 Ų824.8 Ų24.85%0.04814%0.143CC..  trans-116.5120.5176.7-179.30000108.7R64 L82 P111 T112 P113 L115 A116 V120R64-V118 PolarHBondContact NH2-O 3.24Å; L82-V118 HydrophobicContact CD2-CG2 4.28Å; P111-V118 HydrophobicContact CB-CB 4.42Å; P111-V118 HydrophobicContact CB-CG1 3.71Å; P111-V118 HydrophobicContact CB-CG2 3.77Å; T112-V118 WeakPolarHBondContact O-CB 3.31Å; P113-V118 WeakPolarHBondContact CA-O 3.48Å; P113-V118 HydrophobicContact CG-CG1 4.41Å; L115-V118 HydrophobicContact CB-CB 4.2Å; L115-V118 HydrophobicContact CB-CG2 3.77Å; L115-V118 HydrophobicContact CD1-CG2 4.12Å; L115-V118 PolarHBondContact O-N 3.23Å; A116-V118 VanDerWaalsContact C-N 3.28Å; A116-V118 PolarHBondContact O-N 2.87Å; V118-V120 WeakPolarHBondContact CG1-O 3.32Å
119D98.9Very high98.3Very high16 Ų1622.2 Ų22.29%0.08613%0.132CC..SBendtrans-88.3-35.4176.7-72.4-59.3000112.2R64 P113 M135 T382 R383R64-D119 IonicContact NE-OD1 3.13Å; P113-D119 WeakPolarHBondContact CG-O 3.44Å; D119-M135 HydrophobicContact CB-CE 3.68Å; D119-T382 HydrophobicContact CB-CG2 4.17Å; D119-R383 VanDerWaalsContact OD1-CG 3.3Å; D119-R383 WeakPolarHBondContact OD1-CG 3.43Å; D119-R383 IonicContact OD1-CZ 3.3Å; D119-R383 IonicContact OD1-NE 2.71Å; D119-R383 PolarHBondContact OD1-NE 3.38Å; D119-R383 IonicContact OD1-NH2 3.26Å; D119-R383 IonicContact OD2-CZ 3.62Å; D119-R383 IonicContact OD2-NE 3.07Å; D119-R383 PolarHBondContact OD2-NE 3.43Å; D119-R383 IonicContact OD2-NH2 3.15Å; D119-R383 PolarHBondContact OD2-NH2 3.24Å
120V98.8Very high98.4Very high10 Ų1021.7 Ų21.76%0.06113%0.126CC..SBendtrans-138.8148-178.4-64.40000111.5V72 V118 T122 A131 M135 I378 T382V72-V120 HydrophobicContact CG1-CG2 4.04Å; V118-V120 WeakPolarHBondContact CG1-O 3.32Å; V120-T122 HydrophobicContact CG2-CG2 4.02Å; V120-A131 HydrophobicContact CG1-CB 4.12Å; V120-A131 HydrophobicContact CG2-CB 4.01Å; V120-M135 HydrophobicContact CG1-CE 3.98Å; V120-M135 HydrophobicContact CG2-CE 4.28Å; V120-I378 HydrophobicContact CG1-CG2 3.73Å; V120-T382 HydrophobicContact CG1-CG2 3.72Å
121A98.8Very high98.4Very high6 Ų618.7 Ų18.75%0.0511%0.113CC..  trans-81.9136.4172.900000111.1P111 T112 M406 I409 S410P111-A121 VanDerWaalsContact O-CA 3.32Å; P111-A121 WeakPolarHBondContact O-CA 3.48Å; T112-A121 HydrophobicContact CG2-CB 4.32Å; A121-M406 VanDerWaalsContact C-CE 3.43Å; A121-M406 HydrophobicContact CB-CE 3.64Å; A121-M406 WeakPolarHBondContact O-CE 3.4Å; A121-I409 HydrophobicContact CB-CB 4.4Å; A121-I409 HydrophobicContact CB-CG2 3.69Å; A121-S410 PolarHBondContact N-OG 3.47Å
122T98.7Very high98.4Very high3 Ų318.6 Ų18.62%0.01811%0.112CC..  trans-134.224-168.654.30000113.7V72 L73 G76 V120 S124V72-T122 HydrophobicContact CG1-CG2 3.99Å; L73-T122 WeakPolarHBondContact O-CB 3.4Å; L73-T122 PolarHBondContact O-OG1 3.48Å; G76-T122 WeakPolarHBondContact CA-OG1 3.19Å; G76-T122 PolarHBondContact N-O 2.82Å; V120-T122 HydrophobicContact CG2-CG2 4.02Å; T122-S124 VanDerWaalsContact C-N 3.29Å; T122-S124 PolarHBondContact O-N 3.19Å
123G97Very high98.5Very high31 Ų3117.9 Ų17.932%0.3211%0.108SC..SBendtrans-65.5-31.7177.200000113.6H110H110-G123 VanDerWaalsContact CD2-CA 3.49Å; H110-G123 WeakPolarHBondContact CD2-CA 3.41Å
124S98.8Very high98.5Very high26 Ų2617.2 Ų17.218%0.18210%0.104CC..SBendtrans-83.3121.7167.7-162.80000109.4T122 D402T122-S124 VanDerWaalsContact C-N 3.29Å; T122-S124 PolarHBondContact O-N 3.19Å; S124-D402 WeakPolarHBondContact CB-OD2 3.18Å; S124-D402 PolarHBondContact OG-OD2 3.14Å
125L98.6Very high98.7Very high57 Ų5712.2 Ų12.230%0.2988%0.082SC..THydrogen-bonded Turntrans-69.2157.5-172.7-65.2175.4000111.6Q127 E157L125-Q127 PolarHBondContact O-N 2.9Å; L125-E157 HydrophobicContact CB-CB 4.16Å; L125-E157 HydrophobicContact CB-CG 4.07Å; L125-E157 HydrophobicContact CD1-CB 4.3Å; L125-E157 HydrophobicContact CD2-CB 4.26Å; L125-E157 HydrophobicContact CD2-CG 4.46Å; L125-E157 HydrophobicContact CG-CB 4.48Å
126G98.6Very high98.7Very high1 Ų111.5 Ų11.51%0.018%0.078CC..THydrogen-bonded Turntrans82.4-6.9174.600000114.8E157 S162G126-E157 PolarHBondContact N-OE1 3.33Å; G126-S162 PolarHBondContact O-OG 3.13Å
127Q98.9Very high98.7Very high19 Ų1910.4 Ų10.49%0.0897%0.066CC..  trans-91.1-27.5-175.7-56.5-163.315.700114.4L125 L129 G130 A131 D402 Q403L125-Q127 PolarHBondContact O-N 2.9Å; Q127-L129 VanDerWaalsContact C-N 3.3Å; Q127-L129 PolarHBondContact O-N 2.91Å; Q127-G130 PolarHBondContact O-N 3.15Å; Q127-A131 PolarHBondContact O-N 3.32Å; Q127-D402 VanDerWaalsContact NE2-CG 3.29Å; Q127-D402 PolarHBondContact NE2-O 2.8Å; Q127-D402 PolarHBondContact NE2-OD2 2.81Å; Q127-Q403 HydrophobicContact CG-CG 4.23Å
128G98.9Very high98.8Very high1 Ų19.8 Ų9.81%0.016%0.064CC..Hα-helixtrans-63.9-33.1-172.400000113.5S74 A131 A132S74-G128 VanDerWaalsContact OG-CA 3.23Å; S74-G128 WeakPolarHBondContact OG-CA 3.49Å; S74-G128 PolarHBondContact OG-N 2.85Å; G128-A131 PolarHBondContact O-N 3.43Å; G128-A132 WeakPolarHBondContact O-CB 3.33Å; G128-A132 PolarHBondContact O-N 2.93Å
129L98.9Very high98.8Very high0 Ų09.4 Ų9.40%06%0.061CC..Hα-helixtrans-67.7-36177.8-171.561.3000112.9Q127 A132 C133 C151 L153 V163 A166 M167 L178 A180 W211Q127-L129 VanDerWaalsContact C-N 3.3Å; Q127-L129 PolarHBondContact O-N 2.91Å; L129-A132 PolarHBondContact O-N 3.4Å; L129-C133 PolarHBondContact O-N 3.2Å; L129-C133 PolarHBondContact O-SG 2.86Å; L129-C151 HydrophobicContact CD1-CB 4.06Å; L129-L153 HydrophobicContact CB-CD2 4.14Å; L129-L153 HydrophobicContact CD2-CD2 4.31Å; L129-V163 HydrophobicContact CD2-CG1 3.97Å; L129-A166 HydrophobicContact CB-CB 4.09Å; L129-A166 HydrophobicContact CD2-CB 3.99Å; L129-A166 HydrophobicContact CG-CB 3.76Å; L129-M167 HydrophobicContact CD2-CG 3.91Å; L129-M167 HydrophobicContact CD2-SD 3.8Å; L129-L178 HydrophobicContact CD1-CD2 4.37Å; L129-A180 HydrophobicContact CD1-CB 4.2Å; L129-W211 HydrophobicContact CD1-CH2 4.22Å
130G98.9Very high98.8Very high5 Ų511.3 Ų11.35%0.0527%0.069CC..Hα-helixtrans-64.3-44174.100000112.1Q127 C133 G134 N372Q127-G130 PolarHBondContact O-N 3.15Å; G130-C133 WeakPolarHBondContact O-CB 3.26Å; G130-C133 PolarHBondContact O-N 3.48Å; G130-G134 PolarHBondContact O-N 3.46Å; G130-G134 VanDerWaalsContact O-N 3.09Å; G130-N372 WeakPolarHBondContact CA-OD1 3.46Å
131A98.9Very high98.8Very high5 Ų514 Ų144%0.0418%0.081CC..Hα-helixtrans-62.7-42.7173.600000112.2V120 Q127 G128 C133 G134 M135 G375 G379V120-A131 HydrophobicContact CG1-CB 4.12Å; V120-A131 HydrophobicContact CG2-CB 4.01Å; Q127-A131 PolarHBondContact O-N 3.32Å; G128-A131 PolarHBondContact O-N 3.43Å; A131-C133 VanDerWaalsContact C-N 3.28Å; A131-C133 PolarHBondContact O-N 3.42Å; A131-G134 PolarHBondContact O-N 2.78Å; A131-G134 VanDerWaalsContact O-N 3.12Å; A131-M135 WeakPolarHBondContact O-CG 3.5Å; A131-M135 PolarHBondContact O-N 3.29Å; A131-G375 VanDerWaalsContact CA-O 3.32Å; A131-G375 WeakPolarHBondContact CA-O 3.46Å; A131-G379 VanDerWaalsContact O-CA 3.29Å; A131-G379 WeakPolarHBondContact O-CA 3.38Å
132A99Very high98.7Very high0 Ų016 Ų160%09%0.088CC..Hα-helixtrans-61.5-36.1174.700000112.2V72 G128 L129 M135 A136 V149 C151 L178V72-A132 HydrophobicContact CB-CB 4.44Å; V72-A132 HydrophobicContact CG2-CB 4.1Å; G128-A132 WeakPolarHBondContact O-CB 3.33Å; G128-A132 PolarHBondContact O-N 2.93Å; L129-A132 PolarHBondContact O-N 3.4Å; A132-M135 PolarHBondContact O-N 3.29Å; A132-A136 VanDerWaalsContact O-CB 3.3Å; A132-A136 WeakPolarHBondContact O-CB 3.32Å; A132-A136 PolarHBondContact O-N 3.22Å; A132-V149 HydrophobicContact CB-CG1 3.77Å; A132-C151 HydrophobicContact CB-CB 3.76Å; A132-L178 HydrophobicContact CB-CD1 3.91Å
133C99Very high98.7Very high0 Ų017.4 Ų17.40%010%0.096CC..Hα-helixtrans-61.8-43.8172.1-70.90000111.8L129 G130 A131 A136 Y137 F169 L175 V376L129-C133 PolarHBondContact O-N 3.2Å; L129-C133 PolarHBondContact O-SG 2.86Å; G130-C133 WeakPolarHBondContact O-CB 3.26Å; G130-C133 PolarHBondContact O-N 3.48Å; A131-C133 VanDerWaalsContact C-N 3.28Å; A131-C133 PolarHBondContact O-N 3.42Å; C133-A136 PolarHBondContact O-N 3.45Å; C133-Y137 VanDerWaalsContact O-CB 3.23Å; C133-Y137 WeakPolarHBondContact O-CB 3.31Å; C133-Y137 PolarHBondContact O-N 3.19Å; C133-F169 HydrophobicContact CB-CD1 3.67Å; C133-F169 HydrophobicContact CB-CE1 3.89Å; C133-L175 HydrophobicContact CB-CD1 4.18Å; C133-V376 HydrophobicContact CB-CG2 4.08Å
134G98.9Very high98.8Very high0 Ų023.9 Ų23.90%012%0.115CC..Hα-helixtrans-62.4-41.6175.300000113.4G130 A131 T138 V376 C380G130-G134 PolarHBondContact O-N 3.46Å; G130-G134 VanDerWaalsContact O-N 3.09Å; A131-G134 PolarHBondContact O-N 2.78Å; A131-G134 VanDerWaalsContact O-N 3.12Å; G134-T138 WeakPolarHBondContact O-CB 3.14Å; G134-T138 PolarHBondContact O-N 2.98Å; G134-T138 PolarHBondContact O-OG1 3.26Å; G134-V376 WeakPolarHBondContact CA-O 3.47Å; G134-C380 PolarHBondContact O-SG 2.97Å
135M99Very high98.8Very high3 Ų323.4 Ų23.42%0.01511%0.113CC..Hα-helixtrans-63.5-45174.5-64.5169.8-171.500111.5R70 V72 D119 V120 A131 A132 T138 G139 V149 T382R70-M135 HydrophobicContact CB-SD 4.1Å; R70-M135 HydrophobicContact CG-SD 4.05Å; V72-M135 HydrophobicContact CG2-CE 4Å; V72-M135 HydrophobicContact CG2-SD 3.74Å; D119-M135 HydrophobicContact CB-CE 3.68Å; V120-M135 HydrophobicContact CG1-CE 3.98Å; V120-M135 HydrophobicContact CG2-CE 4.28Å; A131-M135 WeakPolarHBondContact O-CG 3.5Å; A131-M135 PolarHBondContact O-N 3.29Å; A132-M135 PolarHBondContact O-N 3.29Å; M135-T138 PolarHBondContact O-N 2.75Å; M135-G139 PolarHBondContact O-N 2.73Å; M135-V149 HydrophobicContact CB-CG1 4.2Å; M135-V149 HydrophobicContact CB-CG2 3.92Å; M135-V149 HydrophobicContact SD-CG1 4.44Å; M135-T382 HydrophobicContact CE-CG2 3.6Å
136A99Very high98.7Very high0 Ų023.4 Ų23.40%012%0.117CC..Hα-helixtrans-68.3-40.9-179.300000111.7A132 C133 T138 G139 K140 V149 L175 N177 L178A132-A136 VanDerWaalsContact O-CB 3.3Å; A132-A136 WeakPolarHBondContact O-CB 3.32Å; A132-A136 PolarHBondContact O-N 3.22Å; C133-A136 PolarHBondContact O-N 3.45Å; A136-T138 VanDerWaalsContact C-N 3.34Å; A136-G139 PolarHBondContact O-N 3.28Å; A136-K140 WeakPolarHBondContact O-CB 3.37Å; A136-K140 PolarHBondContact O-N 3.21Å; A136-V149 HydrophobicContact CB-CB 4.13Å; A136-V149 HydrophobicContact CB-CG2 3.82Å; A136-L175 HydrophobicContact CB-CB 4.4Å; A136-L175 HydrophobicContact CB-CD1 4.09Å; A136-N177 PolarHBondContact O-ND2 3.25Å; A136-N177 PolarHBondContact O-OD1 2.88Å; A136-L178 HydrophobicContact CB-CB 3.91Å; A136-L178 HydrophobicContact CB-CD1 4.35Å
137Y98.9Very high98.8Very high13 Ų1323.6 Ų23.65%0.05112%0.118CC..Hα-helixtrans-58.7-48.2173.3-170.5-74.7000110.7C133 G139 K140 H141 F142 F169 Y173 L175 I364C133-Y137 VanDerWaalsContact O-CB 3.23Å; C133-Y137 WeakPolarHBondContact O-CB 3.31Å; C133-Y137 PolarHBondContact O-N 3.19Å; Y137-G139 PolarHBondContact O-N 2.93Å; Y137-K140 PolarHBondContact O-N 3.26Å; Y137-H141 HydrophobicContact CD1-CB 4.12Å; Y137-H141 AromaticContact CD2-CD2 3.79Å; Y137-H141 HydrophobicContact CE1-CB 3.75Å; Y137-H141 AromaticContact CE1-CD2 3.94Å; Y137-H141 AromaticContact CE2-CD2 3.76Å; Y137-H141 AromaticContact CG-CD2 3.92Å; Y137-H141 AromaticContact CZ-CD2 3.83Å; Y137-H141 WeakPolarHBondContact O-CB 3.24Å; Y137-H141 PolarHBondContact O-N 3.08Å; Y137-F142 HydrophobicContact CD1-CD2 4.41Å; Y137-F142 AromaticContact CD1-CE2 3.83Å; Y137-F142 HydrophobicContact CD1-CE2 3.83Å; Y137-F142 AromaticContact CD1-CZ 3.93Å; Y137-F142 HydrophobicContact CD1-CZ 3.93Å; Y137-F142 AromaticContact CE1-CE1 3.87Å; Y137-F142 HydrophobicContact CE1-CE1 3.87Å; Y137-F142 AromaticContact CE1-CE2 3.87Å; Y137-F142 HydrophobicContact CE1-CE2 3.87Å; Y137-F142 AromaticContact CE1-CZ 3.45Å; Y137-F142 HydrophobicContact CE1-CZ 3.45Å; Y137-F142 VanDerWaalsContact CE1-CZ 3.45Å; Y137-F169 HydrophobicContact CD2-CE1 4.13Å; Y137-F169 AromaticContact CD2-CZ 3.9Å; Y137-F169 HydrophobicContact CD2-CZ 3.9Å; Y137-F169 HydrophobicContact CE2-CZ 4.47Å; Y137-Y173 HydrophobicContact CD2-CD1 4.19Å; Y137-Y173 HydrophobicContact CD2-CD2 4.33Å; Y137-Y173 AromaticContact CD2-CG 3.97Å; Y137-Y173 HydrophobicContact CD2-CG 3.97Å; Y137-Y173 AromaticContact CE2-CD1 3.47Å; Y137-Y173 HydrophobicContact CE2-CD1 3.47Å; Y137-Y173 VanDerWaalsContact CE2-CD1 3.47Å; Y137-Y173 HydrophobicContact CE2-CD2 4.2Å; Y137-Y173 AromaticContact CE2-CE1 3.69Å; Y137-Y173 HydrophobicContact CE2-CE1 3.69Å; Y137-Y173 HydrophobicContact CE2-CE2 4.41Å; Y137-Y173 AromaticContact CE2-CG 3.72Å; Y137-Y173 HydrophobicContact CE2-CG 3.72Å; Y137-L175 HydrophobicContact CD2-CD2 4.33Å; Y137-I364 HydrophobicContact CD1-CD1 3.7Å; Y137-I364 HydrophobicContact CD1-CG1 4.41Å; Y137-I364 HydrophobicContact CE1-CD1 3.57Å; Y137-I364 HydrophobicContact CE1-CG1 3.79Å; Y137-I364 HydrophobicContact CE2-CD1 4.42Å; Y137-I364 HydrophobicContact CE2-CG1 4.38Å; Y137-I364 HydrophobicContact CE2-CG2 4.08Å; Y137-I364 HydrophobicContact CG-CD1 4.25Å
138T98.9Very high98.8Very high1 Ų123.8 Ų23.81%0.00612%0.118CC..Iπ-helixtrans-58-48.3176.7-63.70000111.3G134 M135 A136 K140 F142 D143 C380 R385G134-T138 WeakPolarHBondContact O-CB 3.14Å; G134-T138 PolarHBondContact O-N 2.98Å; G134-T138 PolarHBondContact O-OG1 3.26Å; M135-T138 PolarHBondContact O-N 2.75Å; A136-T138 VanDerWaalsContact C-N 3.34Å; T138-K140 VanDerWaalsContact C-N 3.31Å; T138-K140 PolarHBondContact O-N 3.08Å; T138-F142 HydrophobicContact CG2-CB 4.29Å; T138-F142 HydrophobicContact CG2-CD2 4.16Å; T138-F142 CarbonylContact O-C 3.47Å; T138-F142 WeakPolarHBondContact O-CA 3.5Å; T138-F142 WeakPolarHBondContact O-CB 3.44Å; T138-F142 PolarHBondContact O-N 3.23Å; T138-D143 PolarHBondContact O-N 3.42Å; T138-C380 WeakPolarHBondContact OG1-CA 3.41Å; T138-C380 PolarHBondContact OG1-SG 3Å; T138-R385 HydrophobicContact CG2-CB 3.69Å; T138-R385 HydrophobicContact CG2-CG 4.02Å
139G98.8Very high98.8Very high0 Ų023.7 Ų23.70%012%0.117CC..Iπ-helixtrans-57.9-42.917800000113.3M135 A136 Y137 K144 A145 Y147M135-G139 PolarHBondContact O-N 2.73Å; A136-G139 PolarHBondContact O-N 3.28Å; Y137-G139 PolarHBondContact O-N 2.93Å; G139-K144 CarbonylContact O-C 3.58Å; G139-K144 WeakPolarHBondContact O-CA 3.24Å; G139-K144 PolarHBondContact O-N 3.33Å; G139-A145 PolarHBondContact O-N 3.02Å; G139-Y147 WeakPolarHBondContact CA-OH 3.19Å; G139-Y147 PolarHBondContact N-OH 3.13Å
140K98.8Very high98.8Very high56 Ų5623.7 Ų23.724%0.24312%0.117CC..Iπ-helixtrans-77.9-45.7-176.3-177.3167.4-178.6150.20113.3A136 Y137 T138 K174 L175 D176A136-K140 WeakPolarHBondContact O-CB 3.37Å; A136-K140 PolarHBondContact O-N 3.21Å; Y137-K140 PolarHBondContact O-N 3.26Å; T138-K140 VanDerWaalsContact C-N 3.31Å; T138-K140 PolarHBondContact O-N 3.08Å; K140-K174 PolarHBondContact NZ-O 3.12Å; K140-L175 HydrophobicContact CD-CD2 4.39Å; K140-D176 IonicContact NZ-OD1 3.26Å; K140-D176 PolarHBondContact NZ-OD1 2.9Å; K140-D176 IonicContact NZ-OD2 3.34Å
141H98.5Very high98.8Very high68 Ų6823.5 Ų23.532%0.31512%0.115SC..Iπ-helixtrans-103.7-31-166.6-65.4-71000113.7Y137Y137-H141 HydrophobicContact CD1-CB 4.12Å; Y137-H141 AromaticContact CD2-CD2 3.79Å; Y137-H141 HydrophobicContact CE1-CB 3.75Å; Y137-H141 AromaticContact CE1-CD2 3.94Å; Y137-H141 AromaticContact CE2-CD2 3.76Å; Y137-H141 AromaticContact CG-CD2 3.92Å; Y137-H141 AromaticContact CZ-CD2 3.83Å; Y137-H141 WeakPolarHBondContact O-CB 3.24Å; Y137-H141 PolarHBondContact O-N 3.08Å
142F98.3Very high98.8Very high46 Ų4623.2 Ų23.220%0.20211%0.113CC..Iπ-helixtrans-102.9-61.1-176.6-55.9-33.8000112.2Y137 T138 K144 V340 D361 R362 I364 T386Y137-F142 HydrophobicContact CD1-CD2 4.41Å; Y137-F142 AromaticContact CD1-CE2 3.83Å; Y137-F142 HydrophobicContact CD1-CE2 3.83Å; Y137-F142 AromaticContact CD1-CZ 3.93Å; Y137-F142 HydrophobicContact CD1-CZ 3.93Å; Y137-F142 AromaticContact CE1-CE1 3.87Å; Y137-F142 HydrophobicContact CE1-CE1 3.87Å; Y137-F142 AromaticContact CE1-CE2 3.87Å; Y137-F142 HydrophobicContact CE1-CE2 3.87Å; Y137-F142 AromaticContact CE1-CZ 3.45Å; Y137-F142 HydrophobicContact CE1-CZ 3.45Å; Y137-F142 VanDerWaalsContact CE1-CZ 3.45Å; T138-F142 HydrophobicContact CG2-CB 4.29Å; T138-F142 HydrophobicContact CG2-CD2 4.16Å; T138-F142 CarbonylContact O-C 3.47Å; T138-F142 WeakPolarHBondContact O-CA 3.5Å; T138-F142 WeakPolarHBondContact O-CB 3.44Å; T138-F142 PolarHBondContact O-N 3.23Å; F142-K144 VanDerWaalsContact C-N 3.32Å; F142-V340 HydrophobicContact CD2-CG1 4.4Å; F142-V340 HydrophobicContact CE1-CG1 4.24Å; F142-V340 HydrophobicContact CE2-CB 4.4Å; F142-V340 HydrophobicContact CE2-CG1 3.8Å; F142-V340 HydrophobicContact CZ-CB 4.23Å; F142-V340 HydrophobicContact CZ-CG1 3.69Å; F142-D361 WeakPolarHBondContact CE1-O 3.36Å; F142-R362 HydrophobicContact CE1-CG 4.37Å; F142-I364 HydrophobicContact CE2-CD1 4.25Å; F142-I364 HydrophobicContact CZ-CD1 4.08Å; F142-I364 HydrophobicContact CZ-CG1 4.37Å; F142-T386 HydrophobicContact CD2-CG2 3.72Å; F142-T386 HydrophobicContact CE2-CG2 4.1Å
143D98.4Very high98.8Very high33 Ų3323.3 Ų23.318%0.17611%0.113CC..Iπ-helixtrans-69.2-34.6179.2-70.3-24.4000111.3T138 A145 Y147 R385T138-D143 PolarHBondContact O-N 3.42Å; D143-A145 HydrophobicContact CB-CB 3.98Å; D143-A145 PolarHBondContact O-N 3.48Å; D143-Y147 HydrophobicContact CB-CE1 4.11Å; D143-Y147 WeakPolarHBondContact OD2-CE1 3.27Å; D143-Y147 PolarHBondContact OD2-OH 3.18Å; D143-R385 VanDerWaalsContact CG-NH2 3.33Å; D143-R385 IonicContact OD1-CZ 3.8Å; D143-R385 VanDerWaalsContact OD1-CZ 3.3Å; D143-R385 IonicContact OD1-NE 3.07Å; D143-R385 PolarHBondContact OD1-NE 2.67Å; D143-R385 IonicContact OD1-NH2 2.74Å; D143-R385 PolarHBondContact OD1-NH2 3.48Å; D143-R385 IonicContact OD2-CZ 3.55Å; D143-R385 IonicContact OD2-NE 2.77Å; D143-R385 PolarHBondContact OD2-NE 3.27Å; D143-R385 VanDerWaalsContact OD2-NE 3.16Å; D143-R385 IonicContact OD2-NH2 3.68Å
144K98.1Very high98.7Very high168 Ų16823.6 Ų23.673%0.7312%0.116SC*.  trans52.739.8-173-57.2179.3-178178.90111.8G139 F142G139-K144 CarbonylContact O-C 3.58Å; G139-K144 WeakPolarHBondContact O-CA 3.24Å; G139-K144 PolarHBondContact O-N 3.33Å; F142-K144 VanDerWaalsContact C-N 3.32Å
145A98.4Very high98.7Very high15 Ų1523.8 Ų23.812%0.12412%0.117CC..  trans-101.7163.4-17500000111.3G139 D143 Y147 D296 A297G139-A145 PolarHBondContact O-N 3.02Å; D143-A145 HydrophobicContact CB-CB 3.98Å; D143-A145 PolarHBondContact O-N 3.48Å; A145-Y147 VanDerWaalsContact C-N 3.32Å; A145-Y147 HydrophobicContact CB-CD1 3.57Å; A145-Y147 HydrophobicContact CB-CE1 3.76Å; A145-Y147 PolarHBondContact O-N 2.86Å; A145-D296 WeakPolarHBondContact CB-OD1 3.24Å; A145-A297 HydrophobicContact CB-CB 3.83Å
146S98.4Very high98.7Very high57 Ų5724.8 Ų24.840%0.39913%0.129SC..SBendtrans-82-6.3-175.360.70000114.9N294 D296S146-N294 PolarHBondContact OG-ND2 3.02Å; S146-D296 WeakPolarHBondContact CB-OD2 3.24Å; S146-D296 PolarHBondContact N-OD1 2.92Å; S146-D296 PolarHBondContact N-OD2 3.5Å; S146-D296 PolarHBondContact OG-OD2 3.39Å
147Y98.8Very high98.7Very high6 Ų625.1 Ų25.12%0.02413%0.13CC..  trans-61.2144.8-178.569.5-103.3000112.3N68 D69 G139 D143 A145 V149N68-Y147 WeakPolarHBondContact O-CB 3.35Å; D69-Y147 WeakPolarHBondContact OD1-CA 3.19Å; G139-Y147 WeakPolarHBondContact CA-OH 3.19Å; G139-Y147 PolarHBondContact N-OH 3.13Å; D143-Y147 HydrophobicContact CB-CE1 4.11Å; D143-Y147 WeakPolarHBondContact OD2-CE1 3.27Å; D143-Y147 PolarHBondContact OD2-OH 3.18Å; A145-Y147 VanDerWaalsContact C-N 3.32Å; A145-Y147 HydrophobicContact CB-CD1 3.57Å; A145-Y147 HydrophobicContact CB-CE1 3.76Å; A145-Y147 PolarHBondContact O-N 2.86Å; Y147-V149 HydrophobicContact CD2-CG2 4.35Å; Y147-V149 HydrophobicContact CE2-CG2 4.3Å
148R98.9Very high98.7Very high22 Ų2224.8 Ų24.88%0.08313%0.13CC..  trans-105.1162.4174.4-62.1-175.365.878.10.7110.6D69 R70 Y150 D176 N177 A231D69-R148 CarbonylContact C-O 3.37Å; D69-R148 WeakPolarHBondContact CA-O 3.26Å; D69-R148 PolarHBondContact OD1-N 3.2Å; R70-R148 PolarHBondContact N-O 3.32Å; R148-Y150 HydrophobicContact CB-CD2 4.42Å; R148-Y150 HydrophobicContact CB-CE2 3.69Å; R148-Y150 PolarHBondContact NE-OH 3.06Å; R148-D176 PolarHBondContact NH1-O 2.92Å; R148-D176 PolarHBondContact NH2-O 2.95Å; R148-N177 WeakPolarHBondContact CA-O 3.37Å; R148-A231 PolarHBondContact NH2-O 2.93Å
149V99Very high98.7Very high0 Ų028.5 Ų28.50%016%0.155CC..EExtended strand (participates in β ladder)trans-122.5129.4176.6-172.10000108.9R70 A132 M135 A136 Y147 N177 L178 V179R70-V149 HydrophobicContact CB-CB 4.43Å; R70-V149 HydrophobicContact CB-CG1 4.06Å; R70-V149 HydrophobicContact CB-CG2 4.16Å; R70-V149 WeakPolarHBondContact O-CA 3.23Å; A132-V149 HydrophobicContact CB-CG1 3.77Å; M135-V149 HydrophobicContact CB-CG1 4.2Å; M135-V149 HydrophobicContact CB-CG2 3.92Å; M135-V149 HydrophobicContact SD-CG1 4.44Å; A136-V149 HydrophobicContact CB-CB 4.13Å; A136-V149 HydrophobicContact CB-CG2 3.82Å; Y147-V149 HydrophobicContact CD2-CG2 4.35Å; Y147-V149 HydrophobicContact CE2-CG2 4.3Å; V149-N177 PolarHBondContact N-O 2.84Å; V149-L178 HydrophobicContact CB-CD1 3.95Å; V149-L178 HydrophobicContact CG1-CD1 3.97Å; V149-L178 WeakPolarHBondContact O-CA 3.44Å; V149-V179 PolarHBondContact O-N 2.82Å
150Y98.9Very high98.7Very high0 Ų032.7 Ų32.70%018%0.175CC..EExtended strand (participates in β ladder)trans-118.2127.7179.3-63.4-90.7000109.1L51 M56 D69 R70 F71 V72 R148 V179 F228L51-Y150 HydrophobicContact CD1-CD1 3.42Å; L51-Y150 VanDerWaalsContact CD1-CD1 3.42Å; L51-Y150 HydrophobicContact CD1-CD2 4.05Å; L51-Y150 HydrophobicContact CD1-CE1 3.83Å; L51-Y150 HydrophobicContact CD1-CE2 4.42Å; L51-Y150 HydrophobicContact CD1-CG 3.55Å; M56-Y150 HydrophobicContact CG-CD2 3.74Å; M56-Y150 HydrophobicContact CG-CE2 3.79Å; M56-Y150 HydrophobicContact CG-CG 4.44Å; M56-Y150 HydrophobicContact SD-CD2 3.99Å; D69-Y150 HydrophobicContact CB-CD2 4.45Å; D69-Y150 HydrophobicContact CB-CE2 4.23Å; R70-Y150 PolarHBondContact O-N 3Å; F71-Y150 CarbonylContact C-O 3.44Å; F71-Y150 WeakPolarHBondContact CA-O 3.44Å; V72-Y150 PolarHBondContact N-O 2.8Å; R148-Y150 HydrophobicContact CB-CD2 4.42Å; R148-Y150 HydrophobicContact CB-CE2 3.69Å; R148-Y150 PolarHBondContact NE-OH 3.06Å; Y150-V179 CarbonylContact C-O 3.55Å; Y150-V179 WeakPolarHBondContact CA-O 3.45Å; Y150-V179 HydrophobicContact CD1-CB 3.65Å; Y150-V179 HydrophobicContact CD1-CG1 4.15Å; Y150-V179 HydrophobicContact CD1-CG2 4.06Å; Y150-V179 HydrophobicContact CE1-CB 3.89Å; Y150-V179 HydrophobicContact CE1-CG1 4.35Å; Y150-V179 HydrophobicContact CE1-CG2 3.77Å; Y150-F228 HydrophobicContact CD1-CD1 4.31Å; Y150-F228 HydrophobicContact CD1-CE1 4.11Å; Y150-F228 AromaticContact CE1-CD1 3.87Å; Y150-F228 HydrophobicContact CE1-CD1 3.87Å; Y150-F228 HydrophobicContact CE1-CE1 4.15Å
151C98.9Very high98.7Very high0 Ų032 Ų320%018%0.184CC..EExtended strand (participates in β ladder)trans-125.1123.8178.9-172.90000110V72 L129 A132 L153 V179 A180 I181V72-C151 HydrophobicContact CB-CB 4.44Å; V72-C151 WeakPolarHBondContact O-CA 3.45Å; L129-C151 HydrophobicContact CD1-CB 4.06Å; A132-C151 HydrophobicContact CB-CB 3.76Å; C151-L153 HydrophobicContact CB-CD1 4.45Å; C151-V179 PolarHBondContact N-O 2.92Å; C151-A180 CarbonylContact O-C 3.6Å; C151-A180 WeakPolarHBondContact O-CA 3.2Å; C151-I181 PolarHBondContact O-N 3.21Å
152M98.9Very high98.7Very high0 Ų029 Ų290%017%0.17CC..EExtended strand (participates in β ladder)trans-104.7123.9177.8-175-178.2-63.400110.9A44 L47 M48 F71 V72 L73 S74 K75 I181A44-M152 HydrophobicContact CB-CE 4.49Å; A44-M152 HydrophobicContact CB-SD 3.71Å; L47-M152 HydrophobicContact CB-CE 3.55Å; L47-M152 HydrophobicContact CD1-CE 4.29Å; M48-M152 HydrophobicContact CG-CE 4.05Å; M48-M152 HydrophobicContact SD-CE 3.72Å; M48-M152 HydrophobicContact SD-SD 4.31Å; F71-M152 HydrophobicContact CE2-CB 3.93Å; F71-M152 HydrophobicContact CE2-CE 4.46Å; F71-M152 HydrophobicContact CZ-CB 4.04Å; F71-M152 HydrophobicContact CZ-CE 4.32Å; V72-M152 PolarHBondContact O-N 3.46Å; L73-M152 HydrophobicContact CD1-CB 4.31Å; L73-M152 HydrophobicContact CD1-SD 4.15Å; S74-M152 WeakPolarHBondContact CA-O 3.37Å; S74-M152 WeakPolarHBondContact CB-O 3.43Å; S74-M152 PolarHBondContact N-O 3.47Å; K75-M152 HydrophobicContact CD-CG 4.32Å; K75-M152 HydrophobicContact CD-SD 4.48Å; K75-M152 HydrophobicContact CG-CG 4.41Å; K75-M152 PolarHBondContact N-O 2.57Å; M152-I181 WeakPolarHBondContact CA-O 3.4Å; M152-I181 HydrophobicContact CB-CB 4.47Å; M152-I181 HydrophobicContact CE-CD1 4.44Å; M152-I181 HydrophobicContact CG-CB 4.45Å; M152-I181 HydrophobicContact CG-CG2 4.49Å
153L98.9Very high98.7Very high1 Ų127 Ų271%0.00516%0.162CC..EExtended strand (participates in β ladder)trans-117.4154.4-178.3-57.691.8000110.9L129 C151 E157 V163 A180 I181 L182 D183L129-L153 HydrophobicContact CB-CD2 4.14Å; L129-L153 HydrophobicContact CD2-CD2 4.31Å; C151-L153 HydrophobicContact CB-CD1 4.45Å; L153-E157 VanDerWaalsContact CA-OE2 3.23Å; L153-E157 WeakPolarHBondContact CA-OE2 3.43Å; L153-E157 HydrophobicContact CB-CG 4.5Å; L153-E157 HydrophobicContact CD2-CG 4.44Å; L153-V163 HydrophobicContact CD2-CG1 3.85Å; L153-V163 HydrophobicContact CD2-CG2 3.99Å; L153-A180 HydrophobicContact CD1-CB 4.14Å; L153-I181 PolarHBondContact N-O 2.88Å; L153-L182 HydrophobicContact CB-CD2 3.89Å; L153-L182 HydrophobicContact CD1-CD2 3.93Å; L153-L182 HydrophobicContact CG-CD2 4.33Å; L153-D183 WeakPolarHBondContact O-CB 3.32Å; L153-D183 PolarHBondContact O-N 2.97Å
154G98.8Very high98.7Very high6 Ų627.5 Ų27.56%0.06216%0.161CC..EExtended strand (participates in β ladder)trans-82.7155.9164.100000112.3E157 C158G154-E157 PolarHBondContact N-OE2 3.24Å; G154-E157 WeakPolarHBondContact O-CB 3.4Å; G154-E157 PolarHBondContact O-N 2.71Å; G154-C158 PolarHBondContact O-N 2.71Å; G154-C158 PolarHBondContact O-SG 2.88Å
155D98.6Very high98.8Very high4 Ų421.4 Ų21.42%0.02114%0.135CC..THydrogen-bonded Turntrans-62.2-47.6169.647.9-3000113.5E157 C158 D183 V184 N185 R186 L187 A193 Y202D155-E157 PolarHBondContact O-N 2.96Å; D155-C158 WeakPolarHBondContact O-CB 3.27Å; D155-C158 PolarHBondContact O-N 2.73Å; D155-C158 VanDerWaalsContact O-N 3.08Å; D155-D183 PolarHBondContact N-O 3.36Å; D155-V184 HydrophobicContact CB-CB 4.48Å; D155-V184 HydrophobicContact CB-CG1 4.22Å; D155-N185 PolarHBondContact OD2-N 3.18Å; D155-R186 WeakPolarHBondContact OD2-CA 3.46Å; D155-R186 PolarHBondContact OD2-N 3.3Å; D155-L187 PolarHBondContact OD2-N 2.99Å; D155-A193 HydrophobicContact CB-CB 4.1Å; D155-Y202 WeakPolarHBondContact CB-OH 3.32Å
156G98.4Very high98.8Very high25 Ų2520.7 Ų20.726%0.25813%0.13SC..G310 helixtrans-59.4-37.1175.300000112.6C158 S159G156-C158 VanDerWaalsContact C-N 3.25Å; G156-C158 PolarHBondContact O-N 3.08Å; G156-S159 VanDerWaalsContact O-CB 3.31Å; G156-S159 WeakPolarHBondContact O-CB 3.19Å; G156-S159 PolarHBondContact O-N 3.31Å; G156-S159 VanDerWaalsContact O-N 3.17Å; G156-S159 PolarHBondContact O-OG 2.82Å
157E98.7Very high98.8Very high7 Ų718.2 Ų18.23%0.03311%0.112CC..G310 helixtrans-61.6-28.8175.4160.4175.9-15000113S74 K75 L125 G126 L153 G154 D155 S159 E160 V163S74-E157 WeakPolarHBondContact CB-OE1 3.2Å; S74-E157 PolarHBondContact OG-OE1 3.49Å; K75-E157 PolarHBondContact N-OE2 3.07Å; L125-E157 HydrophobicContact CB-CB 4.16Å; L125-E157 HydrophobicContact CB-CG 4.07Å; L125-E157 HydrophobicContact CD1-CB 4.3Å; L125-E157 HydrophobicContact CD2-CB 4.26Å; L125-E157 HydrophobicContact CD2-CG 4.46Å; L125-E157 HydrophobicContact CG-CB 4.48Å; G126-E157 PolarHBondContact N-OE1 3.33Å; L153-E157 VanDerWaalsContact CA-OE2 3.23Å; L153-E157 WeakPolarHBondContact CA-OE2 3.43Å; L153-E157 HydrophobicContact CB-CG 4.5Å; L153-E157 HydrophobicContact CD2-CG 4.44Å; G154-E157 PolarHBondContact N-OE2 3.24Å; G154-E157 WeakPolarHBondContact O-CB 3.4Å; G154-E157 PolarHBondContact O-N 2.71Å; D155-E157 PolarHBondContact O-N 2.96Å; E157-S159 PolarHBondContact O-N 3.16Å; E157-E160 WeakPolarHBondContact O-CB 3.49Å; E157-E160 PolarHBondContact O-N 3.37Å; E157-V163 HydrophobicContact CG-CG2 4.37Å
158C98.4Very high98.8Very high6 Ų620 Ų204%0.04113%0.128CC..G310 helixtrans-67.90.1176.5-62.60000113.7G154 D155 G156 E160 W164G154-C158 PolarHBondContact O-N 2.71Å; G154-C158 PolarHBondContact O-SG 2.88Å; D155-C158 WeakPolarHBondContact O-CB 3.27Å; D155-C158 PolarHBondContact O-N 2.73Å; D155-C158 VanDerWaalsContact O-N 3.08Å; G156-C158 VanDerWaalsContact C-N 3.25Å; G156-C158 PolarHBondContact O-N 3.08Å; C158-E160 VanDerWaalsContact C-N 3.33Å; C158-W164 PolarHBondContact O-NE1 2.77Å
159S98.8Very high98.8Very high78 Ų7819.2 Ų19.255%0.54513%0.125SC..G310 helixtrans-78.3-19.6169.4-49.60000112.3G156 E157 G161G156-S159 VanDerWaalsContact O-CB 3.31Å; G156-S159 WeakPolarHBondContact O-CB 3.19Å; G156-S159 PolarHBondContact O-N 3.31Å; G156-S159 VanDerWaalsContact O-N 3.17Å; G156-S159 PolarHBondContact O-OG 2.82Å; E157-S159 PolarHBondContact O-N 3.16Å; S159-G161 PolarHBondContact O-N 3.43Å
160E98.9Very high98.8Very high89 Ų8919.2 Ų19.242%0.41613%0.125SC..SBendtrans-69127.6176.5-70.9-67171.200111.1E157 C158 S162 V163E157-E160 WeakPolarHBondContact O-CB 3.49Å; E157-E160 PolarHBondContact O-N 3.37Å; C158-E160 VanDerWaalsContact C-N 3.33Å; E160-S162 PolarHBondContact O-N 3.33Å; E160-V163 HydrophobicContact CB-CG2 4.2Å; E160-V163 WeakPolarHBondContact O-CB 3.46Å; E160-V163 PolarHBondContact O-N 3.16Å
161G98.9Very high98.8Very high41 Ų4120.6 Ų20.642%0.42314%0.135SC..Hα-helixtrans-60.8-31.7179.900000113.3S159 V163 W164 E165S159-G161 PolarHBondContact O-N 3.43Å; G161-V163 PolarHBondContact O-N 3.41Å; G161-W164 PolarHBondContact O-N 2.98Å; G161-E165 PolarHBondContact O-N 2.72Å; G161-E165 VanDerWaalsContact O-N 3.1Å
162S98.9Very high98.8Very high5 Ų527.1 Ų27.14%0.03516%0.16CC..Hα-helixtrans-61.3-29178.253.10000113.4G126 E160 W164 A166G126-S162 PolarHBondContact O-OG 3.13Å; E160-S162 PolarHBondContact O-N 3.33Å; S162-W164 VanDerWaalsContact C-N 3.33Å; S162-A166 PolarHBondContact O-N 3.18Å; S162-A166 VanDerWaalsContact O-N 3.1Å
163V98.9Very high98.8Very high4 Ų428.7 Ų28.72%0.02417%0.166CC..Hα-helixtrans-62.3-43.8172.1175.90000110.1L129 L153 E157 E160 G161 A166 M167L129-V163 HydrophobicContact CD2-CG1 3.97Å; L153-V163 HydrophobicContact CD2-CG1 3.85Å; L153-V163 HydrophobicContact CD2-CG2 3.99Å; E157-V163 HydrophobicContact CG-CG2 4.37Å; E160-V163 HydrophobicContact CB-CG2 4.2Å; E160-V163 WeakPolarHBondContact O-CB 3.46Å; E160-V163 PolarHBondContact O-N 3.16Å; G161-V163 PolarHBondContact O-N 3.41Å; V163-A166 PolarHBondContact O-N 3.4Å; V163-M167 HydrophobicContact CG1-CG 4.34Å; V163-M167 VanDerWaalsContact O-CG 3.23Å; V163-M167 WeakPolarHBondContact O-CG 3.44Å; V163-M167 PolarHBondContact O-N 3.47Å
164W98.9Very high98.8Very high44 Ų4433.8 Ų33.817%0.16719%0.188CC..Hα-helixtrans-74.5-32.6-177-59.497.5000112.6C158 G161 S162 A166 M167 A168 R205 F209C158-W164 PolarHBondContact O-NE1 2.77Å; G161-W164 PolarHBondContact O-N 2.98Å; S162-W164 VanDerWaalsContact C-N 3.33Å; W164-A166 VanDerWaalsContact C-N 3.33Å; W164-M167 HydrophobicContact CE3-CG 4.44Å; W164-M167 PolarHBondContact O-N 3.34Å; W164-A168 PolarHBondContact O-N 3.26Å; W164-R205 HydrophobicContact CH2-CB 3.51Å; W164-R205 HydrophobicContact CH2-CG 4.15Å; W164-R205 HydrophobicContact CZ3-CB 3.75Å; W164-F209 HydrophobicContact CB-CE1 3.92Å; W164-F209 HydrophobicContact CB-CZ 4.04Å; W164-F209 HydrophobicContact CD2-CE2 4.39Å; W164-F209 HydrophobicContact CD2-CZ 4.21Å; W164-F209 HydrophobicContact CE3-CD1 4.19Å; W164-F209 AromaticContact CE3-CD2 3.73Å; W164-F209 HydrophobicContact CE3-CD2 3.73Å; W164-F209 AromaticContact CE3-CE1 3.98Å; W164-F209 HydrophobicContact CE3-CE1 3.98Å; W164-F209 AromaticContact CE3-CE2 3.48Å; W164-F209 HydrophobicContact CE3-CE2 3.48Å; W164-F209 VanDerWaalsContact CE3-CE2 3.48Å; W164-F209 HydrophobicContact CE3-CG 4.07Å; W164-F209 AromaticContact CE3-CZ 3.61Å; W164-F209 HydrophobicContact CE3-CZ 3.61Å; W164-F209 HydrophobicContact CG-CZ 4.42Å; W164-F209 AromaticContact CZ3-CD2 3.89Å; W164-F209 HydrophobicContact CZ3-CD2 3.89Å; W164-F209 AromaticContact CZ3-CE2 3.92Å; W164-F209 HydrophobicContact CZ3-CE2 3.92Å; W164-F209 HydrophobicContact CZ3-CG 4.42Å; W164-F209 HydrophobicContact CZ3-CZ 4.49Å; W164-F209 WeakPolarHBondContact O-CE1 3.4Å
165E98.9Very high98.8Very high40 Ų4033.5 Ų33.519%0.18719%0.185CC..Hα-helixtrans-58-46.3167.2-66.4175.7-156.900110.8G161 A168 F169 A369 Q371 N372G161-E165 PolarHBondContact O-N 2.72Å; G161-E165 VanDerWaalsContact O-N 3.1Å; E165-A168 PolarHBondContact O-N 3.12Å; E165-F169 WeakPolarHBondContact O-CB 3.41Å; E165-F169 PolarHBondContact O-N 3.07Å; E165-A369 HydrophobicContact CB-CB 4.13Å; E165-A369 HydrophobicContact CG-CB 3.93Å; E165-Q371 PolarHBondContact OE1-NE2 2.92Å; E165-Q371 WeakPolarHBondContact OE2-CB 3.21Å; E165-N372 HydrophobicContact CB-CB 3.58Å; E165-N372 WeakPolarHBondContact OE2-CB 3.49Å; E165-N372 PolarHBondContact OE2-N 2.78Å
166A98.9Very high98.8Very high0 Ų034.3 Ų34.30%019%0.19CC..Hα-helixtrans-67.7-37.6177.500000112.9L129 S162 V163 W164 A168 F169 A170 N372L129-A166 HydrophobicContact CB-CB 4.09Å; L129-A166 HydrophobicContact CD2-CB 3.99Å; L129-A166 HydrophobicContact CG-CB 3.76Å; S162-A166 PolarHBondContact O-N 3.18Å; S162-A166 VanDerWaalsContact O-N 3.1Å; V163-A166 PolarHBondContact O-N 3.4Å; W164-A166 VanDerWaalsContact C-N 3.33Å; A166-A168 PolarHBondContact O-N 3.01Å; A166-F169 PolarHBondContact O-N 2.95Å; A166-A170 WeakPolarHBondContact O-CB 3.37Å; A166-A170 PolarHBondContact O-N 2.95Å; A166-N372 WeakPolarHBondContact CA-OD1 3.38Å; A166-N372 WeakPolarHBondContact CB-OD1 3.46Å
167M98.9Very high98.9Very high5 Ų533.9 Ų33.93%0.02518%0.182CC..Hα-helixtrans-59.5-45.8173.3-69-72.9-73.900111.1L129 V163 W164 S171 C206 F209 W211L129-M167 HydrophobicContact CD2-CG 3.91Å; L129-M167 HydrophobicContact CD2-SD 3.8Å; V163-M167 HydrophobicContact CG1-CG 4.34Å; V163-M167 VanDerWaalsContact O-CG 3.23Å; V163-M167 WeakPolarHBondContact O-CG 3.44Å; V163-M167 PolarHBondContact O-N 3.47Å; W164-M167 HydrophobicContact CE3-CG 4.44Å; W164-M167 PolarHBondContact O-N 3.34Å; M167-S171 PolarHBondContact O-N 2.9Å; M167-S171 PolarHBondContact O-OG 3.3Å; M167-C206 HydrophobicContact CE-CB 4Å; M167-F209 HydrophobicContact CB-CB 4.16Å; M167-F209 HydrophobicContact CB-CD1 3.92Å; M167-F209 HydrophobicContact CB-CG 4.27Å; M167-W211 HydrophobicContact CB-CZ2 4.49Å; M167-W211 HydrophobicContact CE-CB 4.37Å; M167-W211 HydrophobicContact CE-CD2 3.62Å; M167-W211 HydrophobicContact CE-CE3 4.3Å; M167-W211 HydrophobicContact CE-CG 3.62Å; M167-W211 HydrophobicContact CE-CZ2 4.34Å; M167-W211 HydrophobicContact CG-CZ2 4.45Å; M167-W211 PolarHBondContact O-NE1 3.25Å; M167-W211 HydrophobicContact SD-CD2 3.81Å; M167-W211 HydrophobicContact SD-CE3 4.27Å; M167-W211 HydrophobicContact SD-CG 4.38Å; M167-W211 HydrophobicContact SD-CH2 3.94Å; M167-W211 HydrophobicContact SD-CZ2 3.41Å; M167-W211 WeakPolarHBondContact SD-CZ2 3.3Å; M167-W211 HydrophobicContact SD-CZ3 4.34Å
168A98.9Very high98.9Very high43 Ų4333.5 Ų33.536%0.35518%0.18SC..Hα-helixtrans-65.7-41.2177.100000112.1W164 E165 A166 S171 Y172 F209W164-A168 PolarHBondContact O-N 3.26Å; E165-A168 PolarHBondContact O-N 3.12Å; A166-A168 PolarHBondContact O-N 3.01Å; A168-S171 PolarHBondContact O-OG 3.1Å; A168-S171 VanDerWaalsContact O-OG 3.1Å; A168-Y172 WeakPolarHBondContact O-CB 3.27Å; A168-Y172 PolarHBondContact O-N 3.11Å; A168-F209 HydrophobicContact CB-CD1 4.12Å; A168-F209 HydrophobicContact CB-CE1 4.37Å
169F98.9Very high98.9Very high5 Ų533.2 Ų33.22%0.02218%0.178CC..Hα-helixtrans-59.5-49.3176.5179.2-84.5000112C133 Y137 E165 A166 S171 Y172 Y173 L175 I364 N372 V376C133-F169 HydrophobicContact CB-CD1 3.67Å; C133-F169 HydrophobicContact CB-CE1 3.89Å; Y137-F169 HydrophobicContact CD2-CE1 4.13Å; Y137-F169 AromaticContact CD2-CZ 3.9Å; Y137-F169 HydrophobicContact CD2-CZ 3.9Å; Y137-F169 HydrophobicContact CE2-CZ 4.47Å; E165-F169 WeakPolarHBondContact O-CB 3.41Å; E165-F169 PolarHBondContact O-N 3.07Å; A166-F169 PolarHBondContact O-N 2.95Å; F169-S171 VanDerWaalsContact C-N 3.33Å; F169-S171 PolarHBondContact O-N 2.8Å; F169-Y172 PolarHBondContact O-N 3.07Å; F169-Y173 AromaticContact CD1-CD2 3.94Å; F169-Y173 HydrophobicContact CD1-CD2 3.94Å; F169-Y173 AromaticContact CD2-CD2 3.71Å; F169-Y173 HydrophobicContact CD2-CD2 3.71Å; F169-Y173 AromaticContact CD2-CE2 3.62Å; F169-Y173 HydrophobicContact CD2-CE2 3.62Å; F169-Y173 AromaticContact CE1-CD2 3.7Å; F169-Y173 HydrophobicContact CE1-CD2 3.7Å; F169-Y173 HydrophobicContact CE1-CE2 4.32Å; F169-Y173 HydrophobicContact CE1-CG 4.48Å; F169-Y173 AromaticContact CE2-CD2 3.47Å; F169-Y173 HydrophobicContact CE2-CD2 3.47Å; F169-Y173 VanDerWaalsContact CE2-CD2 3.47Å; F169-Y173 AromaticContact CE2-CE2 3.23Å; F169-Y173 HydrophobicContact CE2-CE2 3.23Å; F169-Y173 AromaticContact CG-CD2 3.94Å; F169-Y173 HydrophobicContact CG-CD2 3.94Å; F169-Y173 HydrophobicContact CG-CE2 4.33Å; F169-Y173 AromaticContact CZ-CD2 3.45Å; F169-Y173 HydrophobicContact CZ-CD2 3.45Å; F169-Y173 VanDerWaalsContact CZ-CD2 3.45Å; F169-Y173 AromaticContact CZ-CE2 3.62Å; F169-Y173 HydrophobicContact CZ-CE2 3.62Å; F169-Y173 HydrophobicContact CZ-CG 4.38Å; F169-Y173 WeakPolarHBondContact O-CD2 3.33Å; F169-Y173 PolarHBondContact O-N 3.16Å; F169-L175 HydrophobicContact CD1-CD1 4.19Å; F169-L175 HydrophobicContact CE1-CD1 4.05Å; F169-I364 HydrophobicContact CE2-CG2 3.7Å; F169-I364 HydrophobicContact CZ-CG2 3.79Å; F169-N372 VanDerWaalsContact CB-ND2 3.34Å; F169-N372 WeakPolarHBondContact CB-ND2 3.42Å; F169-N372 WeakPolarHBondContact CD2-ND2 3.4Å; F169-N372 WeakPolarHBondContact CG-ND2 3.33Å; F169-V376 HydrophobicContact CD1-CG2 4.2Å; F169-V376 HydrophobicContact CD2-CG2 4.28Å; F169-V376 HydrophobicContact CE1-CG1 4.32Å; F169-V376 HydrophobicContact CE1-CG2 3.94Å; F169-V376 HydrophobicContact CE2-CG1 4.21Å; F169-V376 HydrophobicContact CE2-CG2 4.01Å; F169-V376 HydrophobicContact CG-CG2 4.37Å; F169-V376 HydrophobicContact CZ-CB 4.45Å; F169-V376 HydrophobicContact CZ-CG1 3.73Å; F169-V376 HydrophobicContact CZ-CG2 3.85Å
170A98.9Very high98.9Very high0 Ų029.5 Ų29.50%015%0.152CC..Hα-helixtrans-63.8-37.7-176.200000113.1A166 K174 L175 L178 W211 P238A166-A170 WeakPolarHBondContact O-CB 3.37Å; A166-A170 PolarHBondContact O-N 2.95Å; A170-K174 PolarHBondContact O-N 3.25Å; A170-L175 HydrophobicContact CB-CB 4.37Å; A170-L175 HydrophobicContact CB-CD1 4.07Å; A170-L175 HydrophobicContact CB-CG 4.43Å; A170-L175 PolarHBondContact O-N 3.36Å; A170-L178 HydrophobicContact CB-CD2 3.84Å; A170-W211 HydrophobicContact CB-CH2 4.06Å; A170-W211 HydrophobicContact CB-CZ2 3.34Å; A170-P238 HydrophobicContact CB-CB 4.11Å; A170-P238 HydrophobicContact CB-CG 3.97Å
171S98.9Very high98.9Very high30 Ų3025.3 Ų25.321%0.2113%0.132CC..Hα-helixtrans-73.8-40.8177.863.90000111.6M167 A168 F169 Y173 K174 F209M167-S171 PolarHBondContact O-N 2.9Å; M167-S171 PolarHBondContact O-OG 3.3Å; A168-S171 PolarHBondContact O-OG 3.1Å; A168-S171 VanDerWaalsContact O-OG 3.1Å; F169-S171 VanDerWaalsContact C-N 3.33Å; F169-S171 PolarHBondContact O-N 2.8Å; S171-Y173 VanDerWaalsContact C-N 3.34Å; S171-Y173 PolarHBondContact O-N 3.28Å; S171-K174 PolarHBondContact O-N 3.03Å; S171-F209 WeakPolarHBondContact CB-O 3.44Å; S171-F209 PolarHBondContact OG-O 2.7Å
172Y98.9Very high98.9Very high137 Ų13723.7 Ų23.754%0.53711%0.114SC..Hα-helixtrans-57.4-47174.5179.9-94.4000111.7A168 F169 K174 F367A168-Y172 WeakPolarHBondContact O-CB 3.27Å; A168-Y172 PolarHBondContact O-N 3.11Å; F169-Y172 PolarHBondContact O-N 3.07Å; Y172-K174 VanDerWaalsContact C-N 3.25Å; Y172-K174 PolarHBondContact O-N 2.93Å; Y172-F367 AromaticContact CD1-CE2 3.72Å; Y172-F367 HydrophobicContact CD1-CE2 3.72Å; Y172-F367 HydrophobicContact CD1-CZ 4.09Å; Y172-F367 HydrophobicContact CD2-CE2 4.12Å; Y172-F367 AromaticContact CD2-CZ 3.94Å; Y172-F367 HydrophobicContact CD2-CZ 3.94Å; Y172-F367 AromaticContact CE1-CE2 3.75Å; Y172-F367 HydrophobicContact CE1-CE2 3.75Å; Y172-F367 AromaticContact CE1-CZ 3.72Å; Y172-F367 HydrophobicContact CE1-CZ 3.72Å; Y172-F367 HydrophobicContact CE2-CE2 4.16Å; Y172-F367 AromaticContact CE2-CZ 3.58Å; Y172-F367 HydrophobicContact CE2-CZ 3.58Å; Y172-F367 AromaticContact CG-CE2 3.91Å; Y172-F367 HydrophobicContact CG-CE2 3.91Å; Y172-F367 HydrophobicContact CG-CZ 4.19Å; Y172-F367 AromaticContact CZ-CE2 3.98Å; Y172-F367 AromaticContact CZ-CZ 3.46Å; Y172-F367 VanDerWaalsContact CZ-CZ 3.46Å
173Y98.9Very high98.9Very high32 Ų3223.5 Ų23.513%0.12511%0.112CC..THydrogen-bonded Turntrans-84.15.4177.2-72.8-66.5000114.4Y137 F169 S171 L175 I364 E365Y137-Y173 HydrophobicContact CD2-CD1 4.19Å; Y137-Y173 HydrophobicContact CD2-CD2 4.33Å; Y137-Y173 AromaticContact CD2-CG 3.97Å; Y137-Y173 HydrophobicContact CD2-CG 3.97Å; Y137-Y173 AromaticContact CE2-CD1 3.47Å; Y137-Y173 HydrophobicContact CE2-CD1 3.47Å; Y137-Y173 VanDerWaalsContact CE2-CD1 3.47Å; Y137-Y173 HydrophobicContact CE2-CD2 4.2Å; Y137-Y173 AromaticContact CE2-CE1 3.69Å; Y137-Y173 HydrophobicContact CE2-CE1 3.69Å; Y137-Y173 HydrophobicContact CE2-CE2 4.41Å; Y137-Y173 AromaticContact CE2-CG 3.72Å; Y137-Y173 HydrophobicContact CE2-CG 3.72Å; F169-Y173 AromaticContact CD1-CD2 3.94Å; F169-Y173 HydrophobicContact CD1-CD2 3.94Å; F169-Y173 AromaticContact CD2-CD2 3.71Å; F169-Y173 HydrophobicContact CD2-CD2 3.71Å; F169-Y173 AromaticContact CD2-CE2 3.62Å; F169-Y173 HydrophobicContact CD2-CE2 3.62Å; F169-Y173 AromaticContact CE1-CD2 3.7Å; F169-Y173 HydrophobicContact CE1-CD2 3.7Å; F169-Y173 HydrophobicContact CE1-CE2 4.32Å; F169-Y173 HydrophobicContact CE1-CG 4.48Å; F169-Y173 AromaticContact CE2-CD2 3.47Å; F169-Y173 HydrophobicContact CE2-CD2 3.47Å; F169-Y173 VanDerWaalsContact CE2-CD2 3.47Å; F169-Y173 AromaticContact CE2-CE2 3.23Å; F169-Y173 HydrophobicContact CE2-CE2 3.23Å; F169-Y173 AromaticContact CG-CD2 3.94Å; F169-Y173 HydrophobicContact CG-CD2 3.94Å; F169-Y173 HydrophobicContact CG-CE2 4.33Å; F169-Y173 AromaticContact CZ-CD2 3.45Å; F169-Y173 HydrophobicContact CZ-CD2 3.45Å; F169-Y173 VanDerWaalsContact CZ-CD2 3.45Å; F169-Y173 AromaticContact CZ-CE2 3.62Å; F169-Y173 HydrophobicContact CZ-CE2 3.62Å; F169-Y173 HydrophobicContact CZ-CG 4.38Å; F169-Y173 WeakPolarHBondContact O-CD2 3.33Å; F169-Y173 PolarHBondContact O-N 3.16Å; S171-Y173 VanDerWaalsContact C-N 3.34Å; S171-Y173 PolarHBondContact O-N 3.28Å; Y173-L175 VanDerWaalsContact C-N 3.29Å; Y173-L175 PolarHBondContact O-N 3.03Å; Y173-I364 HydrophobicContact CE2-CG2 4.05Å; Y173-E365 WeakPolarHBondContact CE2-O 3.49Å; Y173-E365 WeakPolarHBondContact OH-CA 3.26Å; Y173-E365 PolarHBondContact OH-N 3.45Å; Y173-E365 PolarHBondContact OH-O 3.2Å
174K98.9Very high98.9Very high108 Ų10823.3 Ų23.347%0.4711%0.111SC..THydrogen-bonded Turntrans52.844.3175.5-57.4-176.1-179.8-174.40112.6K140 A170 S171 Y172 D176 D236K140-K174 PolarHBondContact NZ-O 3.12Å; A170-K174 PolarHBondContact O-N 3.25Å; S171-K174 PolarHBondContact O-N 3.03Å; Y172-K174 VanDerWaalsContact C-N 3.25Å; Y172-K174 PolarHBondContact O-N 2.93Å; K174-D176 PolarHBondContact O-N 3.12Å; K174-D236 VanDerWaalsContact CB-O 3.29Å; K174-D236 WeakPolarHBondContact CB-O 3.21Å; K174-D236 HydrophobicContact CD-CB 4.26Å; K174-D236 WeakPolarHBondContact CG-O 3.03Å
175L98.9Very high98.9Very high0 Ų021.4 Ų21.40%010%0.104CC..  trans-72.273-174.5-58.2-176.6000111.9C133 A136 Y137 K140 F169 A170 Y173 N177 L178 P238C133-L175 HydrophobicContact CB-CD1 4.18Å; A136-L175 HydrophobicContact CB-CB 4.4Å; A136-L175 HydrophobicContact CB-CD1 4.09Å; Y137-L175 HydrophobicContact CD2-CD2 4.33Å; K140-L175 HydrophobicContact CD-CD2 4.39Å; F169-L175 HydrophobicContact CD1-CD1 4.19Å; F169-L175 HydrophobicContact CE1-CD1 4.05Å; A170-L175 HydrophobicContact CB-CB 4.37Å; A170-L175 HydrophobicContact CB-CD1 4.07Å; A170-L175 HydrophobicContact CB-CG 4.43Å; A170-L175 PolarHBondContact O-N 3.36Å; Y173-L175 VanDerWaalsContact C-N 3.29Å; Y173-L175 PolarHBondContact O-N 3.03Å; L175-N177 PolarHBondContact O-N 3.47Å; L175-L178 HydrophobicContact CB-CB 4.03Å; L175-L178 HydrophobicContact CD1-CD2 4.41Å; L175-L178 VanDerWaalsContact O-CB 3.31Å; L175-L178 WeakPolarHBondContact O-CB 3.32Å; L175-L178 PolarHBondContact O-N 2.84Å; L175-P238 VanDerWaalsContact O-CA 3.26Å; L175-P238 WeakPolarHBondContact O-CA 3.49Å; L175-P238 WeakPolarHBondContact O-CB 3.44Å
176D98.9Very high98.9Very high22 Ų2221.1 Ų21.112%0.11810%0.102CC..THydrogen-bonded Turntrans-72.8-6179.859.2-9.8000115K140 R148 K174 K235 D236 K237K140-D176 IonicContact NZ-OD1 3.26Å; K140-D176 PolarHBondContact NZ-OD1 2.9Å; K140-D176 IonicContact NZ-OD2 3.34Å; R148-D176 PolarHBondContact NH1-O 2.92Å; R148-D176 PolarHBondContact NH2-O 2.95Å; K174-D176 PolarHBondContact O-N 3.12Å; D176-K235 WeakPolarHBondContact OD2-CA 3.34Å; D176-D236 PolarHBondContact OD2-N 2.75Å; D176-K237 VanDerWaalsContact CA-O 3.3Å; D176-K237 WeakPolarHBondContact CA-O 3.4Å; D176-K237 WeakPolarHBondContact CB-O 3.43Å
177N98.9Very high98.9Very high15 Ų1521.4 Ų21.48%0.0810%0.103CC..THydrogen-bonded Turntrans-88.5-1.7165.365.2-26.8000113.5A136 R148 V149 L175A136-N177 PolarHBondContact O-ND2 3.25Å; A136-N177 PolarHBondContact O-OD1 2.88Å; R148-N177 WeakPolarHBondContact CA-O 3.37Å; V149-N177 PolarHBondContact N-O 2.84Å; L175-N177 PolarHBondContact O-N 3.47Å
178L98.9Very high98.9Very high0 Ų022 Ų220%011%0.111CC..EExtended strand (participates in β ladder)trans-99.5133.6177-177.461.9000112.2L129 A132 A136 V149 A170 L175 W211 P238 T239L129-L178 HydrophobicContact CD1-CD2 4.37Å; A132-L178 HydrophobicContact CB-CD1 3.91Å; A136-L178 HydrophobicContact CB-CB 3.91Å; A136-L178 HydrophobicContact CB-CD1 4.35Å; V149-L178 HydrophobicContact CB-CD1 3.95Å; V149-L178 HydrophobicContact CG1-CD1 3.97Å; V149-L178 WeakPolarHBondContact O-CA 3.44Å; A170-L178 HydrophobicContact CB-CD2 3.84Å; L175-L178 HydrophobicContact CB-CB 4.03Å; L175-L178 HydrophobicContact CD1-CD2 4.41Å; L175-L178 VanDerWaalsContact O-CB 3.31Å; L175-L178 WeakPolarHBondContact O-CB 3.32Å; L175-L178 PolarHBondContact O-N 2.84Å; L178-W211 HydrophobicContact CD2-CH2 3.67Å; L178-W211 HydrophobicContact CD2-CZ2 4.3Å; L178-W211 HydrophobicContact CG-CH2 4.08Å; L178-P238 HydrophobicContact CB-CB 4.48Å; L178-T239 PolarHBondContact O-N 2.81Å; L178-T239 VanDerWaalsContact O-N 3.13Å
179V99Very high98.8Very high0 Ų026.9 Ų26.90%013%0.126CC..EExtended strand (participates in β ladder)trans-125.1119.2170.4-173.60000109.9V149 Y150 C151 I181 F228 A231 T239 I241V149-V179 PolarHBondContact O-N 2.82Å; Y150-V179 CarbonylContact C-O 3.55Å; Y150-V179 WeakPolarHBondContact CA-O 3.45Å; Y150-V179 HydrophobicContact CD1-CB 3.65Å; Y150-V179 HydrophobicContact CD1-CG1 4.15Å; Y150-V179 HydrophobicContact CD1-CG2 4.06Å; Y150-V179 HydrophobicContact CE1-CB 3.89Å; Y150-V179 HydrophobicContact CE1-CG1 4.35Å; Y150-V179 HydrophobicContact CE1-CG2 3.77Å; C151-V179 PolarHBondContact N-O 2.92Å; V179-I181 HydrophobicContact CG1-CG1 4.46Å; V179-F228 HydrophobicContact CG1-CE1 4.4Å; V179-A231 HydrophobicContact CG2-CB 3.99Å; V179-T239 CarbonylContact C-O 3.59Å; V179-T239 VanDerWaalsContact CA-O 3.26Å; V179-T239 WeakPolarHBondContact CA-O 3.22Å; V179-I241 HydrophobicContact CG1-CD1 4Å; V179-I241 HydrophobicContact CG1-CG1 4.21Å
180A98.9Very high98.8Very high0 Ų030.6 Ų30.60%015%0.153CC..EExtended strand (participates in β ladder)trans-91.9142.1167.200000109.8L129 C151 L153 W211 T239 C240 I241L129-A180 HydrophobicContact CD1-CB 4.2Å; C151-A180 CarbonylContact O-C 3.6Å; C151-A180 WeakPolarHBondContact O-CA 3.2Å; L153-A180 HydrophobicContact CD1-CB 4.14Å; A180-W211 HydrophobicContact CB-CE3 4.41Å; A180-W211 HydrophobicContact CB-CH2 3.97Å; A180-W211 HydrophobicContact CB-CZ3 3.55Å; A180-T239 PolarHBondContact N-O 2.76Å; A180-C240 CarbonylContact O-C 3.53Å; A180-C240 WeakPolarHBondContact O-CA 3.46Å; A180-I241 PolarHBondContact O-N 3.06Å
181I98.9Very high98.7Very high0 Ų036.7 Ų36.70%018%0.181CC..EExtended strand (participates in β ladder)trans-123.5111.3177.1-55.3151.8000106.7L47 L51 C151 M152 L153 V179 F228 I241L47-I181 HydrophobicContact CD1-CG2 3.95Å; L47-I181 HydrophobicContact CD2-CG2 4.05Å; L47-I181 HydrophobicContact CG-CG2 4.46Å; L51-I181 HydrophobicContact CD2-CD1 4.02Å; C151-I181 PolarHBondContact O-N 3.21Å; M152-I181 WeakPolarHBondContact CA-O 3.4Å; M152-I181 HydrophobicContact CB-CB 4.47Å; M152-I181 HydrophobicContact CE-CD1 4.44Å; M152-I181 HydrophobicContact CG-CB 4.45Å; M152-I181 HydrophobicContact CG-CG2 4.49Å; L153-I181 PolarHBondContact N-O 2.88Å; V179-I181 HydrophobicContact CG1-CG1 4.46Å; I181-F228 HydrophobicContact CD1-CE1 3.75Å; I181-F228 HydrophobicContact CD1-CZ 3.75Å; I181-F228 HydrophobicContact CG1-CE1 3.93Å; I181-F228 HydrophobicContact CG1-CZ 4.09Å; I181-I241 WeakPolarHBondContact CA-O 3.03Å
182L98.9Very high98.7Very high8 Ų836.6 Ų36.64%0.04218%0.18CC..EExtended strand (participates in β ladder)trans-91.2111.4174.8-53.6-170.6000108.8L153 V184 Y202 I241 V242 A243L153-L182 HydrophobicContact CB-CD2 3.89Å; L153-L182 HydrophobicContact CD1-CD2 3.93Å; L153-L182 HydrophobicContact CG-CD2 4.33Å; L182-V184 HydrophobicContact CB-CG2 3.98Å; L182-V184 PolarHBondContact O-N 3.42Å; L182-V184 VanDerWaalsContact O-N 3.11Å; L182-Y202 HydrophobicContact CD1-CD1 4.15Å; L182-I241 PolarHBondContact N-O 3.35Å; L182-V242 HydrophobicContact CD1-CG2 4.2Å; L182-A243 PolarHBondContact O-N 3.43Å
183D98.9Very high98.7Very high0 Ų030.3 Ų30.30%016%0.156CC..EExtended strand (participates in β ladder)trans-78.784.6170.9177.525.5000109.3S43 L47 K75 L153 D155 N185 T245S43-D183 WeakPolarHBondContact CB-OD1 3.31Å; S43-D183 WeakPolarHBondContact CB-OD2 3.46Å; S43-D183 PolarHBondContact OG-OD1 3.02Å; S43-D183 PolarHBondContact OG-OD2 3.21Å; L47-D183 HydrophobicContact CD1-CB 4.11Å; K75-D183 HydrophobicContact CD-CB 4.33Å; K75-D183 IonicContact NZ-OD2 2.74Å; K75-D183 PolarHBondContact NZ-OD2 3.03Å; L153-D183 WeakPolarHBondContact O-CB 3.32Å; L153-D183 PolarHBondContact O-N 2.97Å; D155-D183 PolarHBondContact N-O 3.36Å; D183-N185 VanDerWaalsContact C-N 3.27Å; D183-N185 PolarHBondContact O-N 2.93Å; D183-N185 PolarHBondContact OD2-ND2 3.46Å; D183-T245 WeakPolarHBondContact OD1-CB 3.21Å; D183-T245 WeakPolarHBondContact OD1-CG2 3.49Å; D183-T245 PolarHBondContact OD1-OG1 2.91Å
184V98.9Very high98.7Very high0 Ų033.7 Ų33.70%018%0.182CC..EExtended strand (participates in β ladder)trans-83.576.1-178.6-167.90000109.8D155 L182 R186 Q196 H197 M199 Y202 V242 A243 T245D155-V184 HydrophobicContact CB-CB 4.48Å; D155-V184 HydrophobicContact CB-CG1 4.22Å; L182-V184 HydrophobicContact CB-CG2 3.98Å; L182-V184 PolarHBondContact O-N 3.42Å; L182-V184 VanDerWaalsContact O-N 3.11Å; V184-R186 VanDerWaalsContact C-N 3.28Å; V184-R186 PolarHBondContact O-N 3.44Å; V184-Q196 VanDerWaalsContact CG1-O 3.26Å; V184-Q196 WeakPolarHBondContact CG1-O 3.4Å; V184-H197 PolarHBondContact O-CD2 2.86Å; V184-H197 VanDerWaalsContact O-CD2 3.32Å; V184-H197 PolarHBondContact O-NE2 3.46Å; V184-H197 VanDerWaalsContact O-NE2 3.12Å; V184-M199 HydrophobicContact CB-CE 3.76Å; V184-M199 HydrophobicContact CB-SD 4.29Å; V184-M199 HydrophobicContact CG1-CE 4Å; V184-M199 HydrophobicContact CG1-SD 3.94Å; V184-M199 HydrophobicContact CG2-CE 3.88Å; V184-Y202 HydrophobicContact CB-CE2 4.49Å; V184-Y202 HydrophobicContact CG1-CD2 3.88Å; V184-Y202 HydrophobicContact CG1-CE2 3.41Å; V184-Y202 VanDerWaalsContact CG1-CE2 3.41Å; V184-Y202 HydrophobicContact CG2-CD2 4.17Å; V184-Y202 HydrophobicContact CG2-CE2 4.21Å; V184-Y202 HydrophobicContact CG2-CG 4.37Å; V184-V242 HydrophobicContact CG2-CG1 4.04Å; V184-A243 WeakPolarHBondContact CA-O 3.47Å; V184-A243 WeakPolarHBondContact CB-O 3.45Å; V184-A243 PolarHBondContact N-O 3.2Å; V184-T245 VanDerWaalsContact C-OG1 3.28Å; V184-T245 PolarHBondContact O-N 3.15Å; V184-T245 PolarHBondContact O-OG1 3.22Å
185N98.8Very high98.7Very high4 Ų429.8 Ų29.82%0.02117%0.166CC..  trans-89.27.7-176.569.555.6000113.9D155 D183 L187 T245 K247D155-N185 PolarHBondContact OD2-N 3.18Å; D183-N185 VanDerWaalsContact C-N 3.27Å; D183-N185 PolarHBondContact O-N 2.93Å; D183-N185 PolarHBondContact OD2-ND2 3.46Å; N185-L187 PolarHBondContact O-N 2.86Å; N185-L187 PolarHBondContact OD1-N 2.83Å; N185-L187 VanDerWaalsContact OD1-N 3.08Å; N185-L187 PolarHBondContact OD1-O 3.37Å; N185-T245 WeakPolarHBondContact CA-O 3.4Å; N185-T245 WeakPolarHBondContact CA-OG1 3.36Å; N185-T245 VanDerWaalsContact CB-OG1 3.25Å; N185-T245 WeakPolarHBondContact CB-OG1 3.2Å; N185-T245 PolarHBondContact N-OG1 2.75Å; N185-K247 HydrophobicContact CB-CB 4.06Å; N185-K247 PolarHBondContact O-N 3.39Å
186R98.8Very high98.7Very high34 Ų3434.4 Ų34.413%0.12819%0.188CC..SBendtrans77.8-23.7180-160.5-177.261.180.21.2114.9D155 V184 P192 A193 Q196 D256D155-R186 WeakPolarHBondContact OD2-CA 3.46Å; D155-R186 PolarHBondContact OD2-N 3.3Å; V184-R186 VanDerWaalsContact C-N 3.28Å; V184-R186 PolarHBondContact O-N 3.44Å; R186-P192 CarbonylContact O-C 3.58Å; R186-P192 WeakPolarHBondContact O-CA 3.31Å; R186-A193 PolarHBondContact O-N 3.45Å; R186-Q196 HydrophobicContact CG-CB 3.69Å; R186-Q196 HydrophobicContact CG-CG 4.2Å; R186-D256 IonicContact CZ-OD1 3.25Å; R186-D256 VanDerWaalsContact CZ-OD1 3.25Å; R186-D256 IonicContact NE-OD1 2.71Å; R186-D256 PolarHBondContact NE-OD1 3.48Å; R186-D256 IonicContact NE-OD2 3.59Å; R186-D256 PolarHBondContact NH2-O 3.05Å; R186-D256 IonicContact NH2-OD1 2.93Å; R186-D256 PolarHBondContact NH2-OD1 3.27Å; R186-D256 IonicContact NH2-OD2 3.88Å
187L98.8Very high98.7Very high6 Ų635.2 Ų35.23%0.03119%0.191CC..BIsolated β-bridgetrans-123127.2-160.9-68.8-179000113D155 N185 P192 K247 L257 E258D155-L187 PolarHBondContact OD2-N 2.99Å; N185-L187 PolarHBondContact O-N 2.86Å; N185-L187 PolarHBondContact OD1-N 2.83Å; N185-L187 VanDerWaalsContact OD1-N 3.08Å; N185-L187 PolarHBondContact OD1-O 3.37Å; L187-P192 HydrophobicContact CD2-CB 4.08Å; L187-P192 HydrophobicContact CD2-CG 3.92Å; L187-K247 HydrophobicContact CB-CB 4.31Å; L187-K247 HydrophobicContact CB-CD 3.56Å; L187-K247 HydrophobicContact CD1-CB 4.13Å; L187-K247 HydrophobicContact CD1-CD 4.28Å; L187-K247 PolarHBondContact O-NZ 3.15Å; L187-L257 WeakPolarHBondContact CD1-O 3.37Å; L187-E258 HydrophobicContact CD1-CG 4.49Å; L187-E258 HydrophobicContact CD2-CG 3.78Å
188G98.1Very high98.7Very high18 Ų1837.8 Ų37.819%0.18620%0.204CC..  trans-77.6-152.3166.400000112.6E191 K247G188-E191 WeakPolarHBondContact CA-O 3.36Å; G188-E191 PolarHBondContact N-O 3.13Å; G188-K247 PolarHBondContact O-NZ 2.86Å
189Q98.4Very high98.7Very high146 Ų14638.8 Ų38.868%0.68221%0.209SC*.SBendtrans-78-50.6178.1167.7164.8-22.200112.3H261Q189-H261 WeakPolarHBondContact O-CB 3.43Å
190S97.9Very high98.7Very high83 Ų8342.3 Ų42.358%0.5823%0.226SC*.SBendtrans-107.8-18.6-17246.90000114
191E98Very high98.7Very high128 Ų12844 Ų4460%0.59824%0.237SC*.SBendtrans-156.6170.8-171.665-169.395.700110.1G188G188-E191 WeakPolarHBondContact CA-O 3.36Å; G188-E191 PolarHBondContact N-O 3.13Å
192P98.8Very high98.7Very high28 Ų2844.3 Ų44.318%0.18224%0.238CC..BIsolated β-bridgetrans-55.6141.4169.8-23.834.9000112.5R186 L187 Q196 E258R186-P192 CarbonylContact O-C 3.58Å; R186-P192 WeakPolarHBondContact O-CA 3.31Å; L187-P192 HydrophobicContact CD2-CB 4.08Å; L187-P192 HydrophobicContact CD2-CG 3.92Å; P192-Q196 HydrophobicContact CB-CG 3.82Å; P192-E258 WeakPolarHBondContact CG-OE1 3.34Å
193A98.7Very high98.7Very high4 Ų446.8 Ų46.83%0.03325%0.246CC..  trans-59.6149.7169.300000109.3D155 R186 L195 Q196D155-A193 HydrophobicContact CB-CB 4.1Å; R186-A193 PolarHBondContact O-N 3.45Å; A193-L195 PolarHBondContact O-N 2.93Å; A193-Q196 WeakPolarHBondContact O-CG 3.46Å; A193-Q196 PolarHBondContact O-N 2.84Å
194P98.7Very high98.7Very high103 Ų10352.3 Ų52.367%0.66927%0.271SS*.THydrogen-bonded Turntrans-55.1-34.7-168.4-3035.6000115.2
195L98.7Very high98.7Very high27 Ų2757.4 Ų57.414%0.14129%0.29CS..THydrogen-bonded Turntrans-93.7-6.5179.8-63.3-178.5000113.6A193 H197 D198 T201 Y202A193-L195 PolarHBondContact O-N 2.93Å; L195-H197 PolarHBondContact O-N 2.99Å; L195-H197 VanDerWaalsContact O-N 3.12Å; L195-D198 HydrophobicContact CB-CB 4.48Å; L195-D198 VanDerWaalsContact O-CB 3.23Å; L195-D198 WeakPolarHBondContact O-CB 3.49Å; L195-D198 PolarHBondContact O-N 3.02Å; L195-T201 HydrophobicContact CD1-CG2 3.69Å; L195-T201 HydrophobicContact CD2-CG2 3.68Å; L195-T201 HydrophobicContact CG-CG2 4.35Å; L195-Y202 HydrophobicContact CB-CD2 4.13Å; L195-Y202 HydrophobicContact CB-CE2 3.44Å; L195-Y202 VanDerWaalsContact CB-CE2 3.44Å; L195-Y202 HydrophobicContact CD1-CD1 4.03Å; L195-Y202 HydrophobicContact CD1-CD2 4.05Å; L195-Y202 HydrophobicContact CD1-CE1 3.89Å; L195-Y202 HydrophobicContact CD1-CE2 3.93Å; L195-Y202 HydrophobicContact CD1-CG 4.09Å; L195-Y202 HydrophobicContact CG-CE2 4.31Å
196Q98.8Very high98.7Very high96 Ų9657.2 Ų57.245%0.44929%0.289SS..THydrogen-bonded Turntrans47-120.9-177.3-60-166.938.200111.3V184 R186 P192 A193V184-Q196 VanDerWaalsContact CG1-O 3.26Å; V184-Q196 WeakPolarHBondContact CG1-O 3.4Å; R186-Q196 HydrophobicContact CG-CB 3.69Å; R186-Q196 HydrophobicContact CG-CG 4.2Å; P192-Q196 HydrophobicContact CB-CG 3.82Å; A193-Q196 WeakPolarHBondContact O-CG 3.46Å; A193-Q196 PolarHBondContact O-N 2.84Å
197H98.8Very high98.7Very high40 Ų4060 Ų6019%0.18530%0.303CS..THydrogen-bonded Turntrans-102.827173.3-75.2161.6000113.9V184 L195 M199 K244 T245 F246V184-H197 PolarHBondContact O-CD2 2.86Å; V184-H197 VanDerWaalsContact O-CD2 3.32Å; V184-H197 PolarHBondContact O-NE2 3.46Å; V184-H197 VanDerWaalsContact O-NE2 3.12Å; L195-H197 PolarHBondContact O-N 2.99Å; L195-H197 VanDerWaalsContact O-N 3.12Å; H197-M199 HydrophobicContact CB-SD 4.23Å; H197-M199 WeakPolarHBondContact O-CG 3.38Å; H197-M199 PolarHBondContact O-N 3.08Å; H197-K244 WeakPolarHBondContact ND1-CE 3.5Å; H197-T245 PolarHBondContact CE1-O 3.39Å; H197-T245 VanDerWaalsContact CE1-O 3.26Å; H197-T245 PolarHBondContact NE2-O 2.72Å; H197-F246 AromaticContact CE1-CD1 3.82Å; H197-F246 AromaticContact CE1-CE1 3.6Å
198D98.8Very high98.7Very high68 Ų6863.7 Ų63.736%0.36434%0.335SS..  trans-7274.9166.6-175.3-0.3000110.4L195 E200 T201 Y202L195-D198 HydrophobicContact CB-CB 4.48Å; L195-D198 VanDerWaalsContact O-CB 3.23Å; L195-D198 WeakPolarHBondContact O-CB 3.49Å; L195-D198 PolarHBondContact O-N 3.02Å; D198-E200 PolarHBondContact O-N 2.92Å; D198-E200 PolarHBondContact OD1-N 3.26Å; D198-T201 VanDerWaalsContact CG-OG1 3.23Å; D198-T201 PolarHBondContact O-N 2.77Å; D198-T201 PolarHBondContact OD1-N 2.73Å; D198-T201 PolarHBondContact OD1-OG1 2.92Å; D198-T201 WeakPolarHBondContact OD2-CB 3.47Å; D198-T201 PolarHBondContact OD2-OG1 3.13Å; D198-Y202 WeakPolarHBondContact O-CD2 3.34Å; D198-Y202 PolarHBondContact O-N 2.71Å
199M98.8Very high98.7Very high21 Ų2166.4 Ų66.410%0.10334%0.342CS..Hα-helixtrans-63.3-27.5-177.8-47-50-56.100112.1V184 H197 R203 V215 V242 K244V184-M199 HydrophobicContact CB-CE 3.76Å; V184-M199 HydrophobicContact CB-SD 4.29Å; V184-M199 HydrophobicContact CG1-CE 4Å; V184-M199 HydrophobicContact CG1-SD 3.94Å; V184-M199 HydrophobicContact CG2-CE 3.88Å; H197-M199 HydrophobicContact CB-SD 4.23Å; H197-M199 WeakPolarHBondContact O-CG 3.38Å; H197-M199 PolarHBondContact O-N 3.08Å; M199-R203 WeakPolarHBondContact O-CB 3.46Å; M199-R203 PolarHBondContact O-N 3.45Å; M199-V215 HydrophobicContact CB-CG1 3.83Å; M199-V215 HydrophobicContact CE-CG1 4.45Å; M199-V215 HydrophobicContact CG-CG1 4.38Å; M199-V242 HydrophobicContact CE-CG1 3.51Å; M199-K244 HydrophobicContact CE-CB 3.67Å; M199-K244 HydrophobicContact CE-CG 4.36Å; M199-K244 HydrophobicContact CG-CB 4.29Å; M199-K244 HydrophobicContact CG-CD 4.2Å; M199-K244 HydrophobicContact CG-CG 4.41Å; M199-K244 HydrophobicContact SD-CB 3.74Å; M199-K244 HydrophobicContact SD-CD 4.16Å; M199-K244 HydrophobicContact SD-CG 3.78Å
200E98.7Very high98.7Very high74 Ų7460.9 Ų60.935%0.34632%0.324SS..Hα-helixtrans-65.7-46.7177.2177.268.3-130.900110.5D198 R203 K204D198-E200 PolarHBondContact O-N 2.92Å; D198-E200 PolarHBondContact OD1-N 3.26Å; E200-R203 PolarHBondContact O-N 2.83Å; E200-R203 IonicContact OE1-CZ 2.85Å; E200-R203 IonicContact OE1-NH1 3.83Å; E200-R203 PolarHBondContact OE1-NH1 2.86Å; E200-R203 IonicContact OE1-NH2 3.77Å; E200-R203 IonicContact OE2-CZ 2.85Å; E200-R203 VanDerWaalsContact OE2-CZ 3.26Å; E200-R203 IonicContact OE2-NH1 2.73Å; E200-R203 PolarHBondContact OE2-NH1 2.96Å; E200-R203 VanDerWaalsContact OE2-NH1 3.13Å; E200-R203 IonicContact OE2-NH2 3.25Å; E200-R203 PolarHBondContact OE2-NH2 2.83Å; E200-K204 HydrophobicContact CG-CD 4.2Å; E200-K204 WeakPolarHBondContact O-CB 3.45Å; E200-K204 WeakPolarHBondContact O-CG 3.28Å; E200-K204 PolarHBondContact O-N 3.46Å; E200-K204 WeakPolarHBondContact OE1-CE 3.45Å; E200-K204 IonicContact OE1-NZ 3.71Å
201T98.8Very high98.8Very high37 Ų3757.3 Ų57.323%0.22730%0.298CS..Hα-helixtrans-66.5-39.1178.6-64.80000111.9L195 D198 R203 K204 R205L195-T201 HydrophobicContact CD1-CG2 3.69Å; L195-T201 HydrophobicContact CD2-CG2 3.68Å; L195-T201 HydrophobicContact CG-CG2 4.35Å; D198-T201 VanDerWaalsContact CG-OG1 3.23Å; D198-T201 PolarHBondContact O-N 2.77Å; D198-T201 PolarHBondContact OD1-N 2.73Å; D198-T201 PolarHBondContact OD1-OG1 2.92Å; D198-T201 WeakPolarHBondContact OD2-CB 3.47Å; D198-T201 PolarHBondContact OD2-OG1 3.13Å; T201-R203 PolarHBondContact O-N 3.35Å; T201-K204 PolarHBondContact O-N 3.23Å; T201-R205 HydrophobicContact CG2-CG 4.45Å; T201-R205 WeakPolarHBondContact O-CG 3.39Å; T201-R205 PolarHBondContact O-N 2.86Å
202Y98.9Very high98.8Very high5 Ų553.3 Ų53.32%0.0228%0.281CS..Hα-helixtrans-57.7-47.9171.3-80.6-71.7000112D155 L182 V184 L195 D198 R205 C206 V242D155-Y202 WeakPolarHBondContact CB-OH 3.32Å; L182-Y202 HydrophobicContact CD1-CD1 4.15Å; V184-Y202 HydrophobicContact CB-CE2 4.49Å; V184-Y202 HydrophobicContact CG1-CD2 3.88Å; V184-Y202 HydrophobicContact CG1-CE2 3.41Å; V184-Y202 VanDerWaalsContact CG1-CE2 3.41Å; V184-Y202 HydrophobicContact CG2-CD2 4.17Å; V184-Y202 HydrophobicContact CG2-CE2 4.21Å; V184-Y202 HydrophobicContact CG2-CG 4.37Å; L195-Y202 HydrophobicContact CB-CD2 4.13Å; L195-Y202 HydrophobicContact CB-CE2 3.44Å; L195-Y202 VanDerWaalsContact CB-CE2 3.44Å; L195-Y202 HydrophobicContact CD1-CD1 4.03Å; L195-Y202 HydrophobicContact CD1-CD2 4.05Å; L195-Y202 HydrophobicContact CD1-CE1 3.89Å; L195-Y202 HydrophobicContact CD1-CE2 3.93Å; L195-Y202 HydrophobicContact CD1-CG 4.09Å; L195-Y202 HydrophobicContact CG-CE2 4.31Å; D198-Y202 WeakPolarHBondContact O-CD2 3.34Å; D198-Y202 PolarHBondContact O-N 2.71Å; Y202-R205 PolarHBondContact O-N 2.81Å; Y202-C206 PolarHBondContact O-N 3.37Å; Y202-C206 PolarHBondContact O-SG 3.08Å; Y202-V242 HydrophobicContact CG-CG1 4.45Å
203R98.9Very high98.8Very high60 Ų6052.7 Ų52.723%0.22628%0.276CS..Hα-helixtrans-59.8-50.8177.4170.616731.676.86.8111.9M199 E200 T201 R205 C206 E207 T213 V215M199-R203 WeakPolarHBondContact O-CB 3.46Å; M199-R203 PolarHBondContact O-N 3.45Å; E200-R203 PolarHBondContact O-N 2.83Å; E200-R203 IonicContact OE1-CZ 2.85Å; E200-R203 IonicContact OE1-NH1 3.83Å; E200-R203 PolarHBondContact OE1-NH1 2.86Å; E200-R203 IonicContact OE1-NH2 3.77Å; E200-R203 IonicContact OE2-CZ 2.85Å; E200-R203 VanDerWaalsContact OE2-CZ 3.26Å; E200-R203 IonicContact OE2-NH1 2.73Å; E200-R203 PolarHBondContact OE2-NH1 2.96Å; E200-R203 VanDerWaalsContact OE2-NH1 3.13Å; E200-R203 IonicContact OE2-NH2 3.25Å; E200-R203 PolarHBondContact OE2-NH2 2.83Å; T201-R203 PolarHBondContact O-N 3.35Å; R203-R205 VanDerWaalsContact C-N 3.27Å; R203-R205 PolarHBondContact O-N 3.27Å; R203-C206 PolarHBondContact O-N 2.8Å; R203-C206 VanDerWaalsContact O-N 3.09Å; R203-E207 VanDerWaalsContact CD-OE1 3.31Å; R203-E207 WeakPolarHBondContact CD-OE1 3.36Å; R203-E207 VanDerWaalsContact CG-CD 3.46Å; R203-E207 HydrophobicContact CG-CG 4.13Å; R203-E207 VanDerWaalsContact CG-OE1 3.26Å; R203-E207 WeakPolarHBondContact CG-OE1 3.39Å; R203-E207 WeakPolarHBondContact O-CG 3.37Å; R203-E207 PolarHBondContact O-N 2.65Å; R203-T213 HydrophobicContact CB-CG2 4.06Å; R203-T213 HydrophobicContact CG-CG2 3.89Å; R203-V215 HydrophobicContact CB-CG2 3.83Å; R203-V215 HydrophobicContact CG-CG2 4.37Å
204K98.9Very high98.8Very high117 Ų11755.1 Ų55.151%0.50929%0.285SS..Hα-helixtrans-56.1-41.9178.8-77.7176.9173.51640112E200 T201 A208E200-K204 HydrophobicContact CG-CD 4.2Å; E200-K204 WeakPolarHBondContact O-CB 3.45Å; E200-K204 WeakPolarHBondContact O-CG 3.28Å; E200-K204 PolarHBondContact O-N 3.46Å; E200-K204 WeakPolarHBondContact OE1-CE 3.45Å; E200-K204 IonicContact OE1-NZ 3.71Å; T201-K204 PolarHBondContact O-N 3.23Å; K204-A208 WeakPolarHBondContact O-CB 3.39Å; K204-A208 PolarHBondContact O-N 3.21Å
205R98.9Very high98.8Very high106 Ų10652.7 Ų52.740%0.427%0.268SS..Hα-helixtrans-63.8-46.1176.1-71.7-179.2-179.5-168.81.2111.5W164 T201 Y202 R203 E207 A208 F209W164-R205 HydrophobicContact CH2-CB 3.51Å; W164-R205 HydrophobicContact CH2-CG 4.15Å; W164-R205 HydrophobicContact CZ3-CB 3.75Å; T201-R205 HydrophobicContact CG2-CG 4.45Å; T201-R205 WeakPolarHBondContact O-CG 3.39Å; T201-R205 PolarHBondContact O-N 2.86Å; Y202-R205 PolarHBondContact O-N 2.81Å; R203-R205 VanDerWaalsContact C-N 3.27Å; R203-R205 PolarHBondContact O-N 3.27Å; R205-E207 PolarHBondContact O-N 3.44Å; R205-A208 PolarHBondContact O-N 2.94Å; R205-F209 VanDerWaalsContact O-CD2 3.24Å; R205-F209 WeakPolarHBondContact O-CD2 3.41Å; R205-F209 PolarHBondContact O-N 3.23Å
206C98.9Very high98.8Very high1 Ų151.8 Ų51.81%0.00726%0.263CS..Hα-helixtrans-61.5-46.8178.1-62.40000112M167 Y202 R203 F209 G210 W211 T213 C240M167-C206 HydrophobicContact CE-CB 4Å; Y202-C206 PolarHBondContact O-N 3.37Å; Y202-C206 PolarHBondContact O-SG 3.08Å; R203-C206 PolarHBondContact O-N 2.8Å; R203-C206 VanDerWaalsContact O-N 3.09Å; C206-F209 CarbonylContact O-C 3.57Å; C206-F209 PolarHBondContact O-N 3.3Å; C206-G210 PolarHBondContact O-N 3.44Å; C206-W211 HydrophobicContact CB-CB 4.39Å; C206-W211 WeakPolarHBondContact O-CB 3.37Å; C206-W211 PolarHBondContact O-N 2.99Å; C206-W211 VanDerWaalsContact O-N 3.12Å; C206-T213 HydrophobicContact CB-CG2 4.23Å; C206-T213 VanDerWaalsContact CB-OG1 3.28Å; C206-T213 WeakPolarHBondContact CB-OG1 3.42Å; C206-C240 HydrophobicContact CB-CB 4.15Å
207E98.9Very high98.8Very high91 Ų9150.8 Ų50.843%0.42526%0.261SS..Hα-helixtrans-64.8-39.5179.3-70174.317000112.4R203 R205 F209 G210R203-E207 VanDerWaalsContact CD-OE1 3.31Å; R203-E207 WeakPolarHBondContact CD-OE1 3.36Å; R203-E207 VanDerWaalsContact CG-CD 3.46Å; R203-E207 HydrophobicContact CG-CG 4.13Å; R203-E207 VanDerWaalsContact CG-OE1 3.26Å; R203-E207 WeakPolarHBondContact CG-OE1 3.39Å; R203-E207 WeakPolarHBondContact O-CG 3.37Å; R203-E207 PolarHBondContact O-N 2.65Å; R205-E207 PolarHBondContact O-N 3.44Å; E207-F209 PolarHBondContact O-N 2.64Å; E207-G210 WeakPolarHBondContact O-CA 3.4Å; E207-G210 PolarHBondContact O-N 3.03Å
208A98.9Very high98.8Very high85 Ų8548.9 Ų48.970%0.70225%0.252SS*.Hα-helixtrans-62.1-30.217500000112.5K204 R205 G210K204-A208 WeakPolarHBondContact O-CB 3.39Å; K204-A208 PolarHBondContact O-N 3.21Å; R205-A208 PolarHBondContact O-N 2.94Å; A208-G210 PolarHBondContact O-N 2.97Å
209F98.9Very high98.8Very high75 Ų7546.9 Ų46.933%0.32924%0.241SC..THydrogen-bonded Turntrans-84.47.5172.8-82.1-105.4000113.2W164 M167 A168 S171 R205 C206 E207W164-F209 HydrophobicContact CB-CE1 3.92Å; W164-F209 HydrophobicContact CB-CZ 4.04Å; W164-F209 HydrophobicContact CD2-CE2 4.39Å; W164-F209 HydrophobicContact CD2-CZ 4.21Å; W164-F209 HydrophobicContact CE3-CD1 4.19Å; W164-F209 AromaticContact CE3-CD2 3.73Å; W164-F209 HydrophobicContact CE3-CD2 3.73Å; W164-F209 AromaticContact CE3-CE1 3.98Å; W164-F209 HydrophobicContact CE3-CE1 3.98Å; W164-F209 AromaticContact CE3-CE2 3.48Å; W164-F209 HydrophobicContact CE3-CE2 3.48Å; W164-F209 VanDerWaalsContact CE3-CE2 3.48Å; W164-F209 HydrophobicContact CE3-CG 4.07Å; W164-F209 AromaticContact CE3-CZ 3.61Å; W164-F209 HydrophobicContact CE3-CZ 3.61Å; W164-F209 HydrophobicContact CG-CZ 4.42Å; W164-F209 AromaticContact CZ3-CD2 3.89Å; W164-F209 HydrophobicContact CZ3-CD2 3.89Å; W164-F209 AromaticContact CZ3-CE2 3.92Å; W164-F209 HydrophobicContact CZ3-CE2 3.92Å; W164-F209 HydrophobicContact CZ3-CG 4.42Å; W164-F209 HydrophobicContact CZ3-CZ 4.49Å; W164-F209 WeakPolarHBondContact O-CE1 3.4Å; M167-F209 HydrophobicContact CB-CB 4.16Å; M167-F209 HydrophobicContact CB-CD1 3.92Å; M167-F209 HydrophobicContact CB-CG 4.27Å; A168-F209 HydrophobicContact CB-CD1 4.12Å; A168-F209 HydrophobicContact CB-CE1 4.37Å; S171-F209 WeakPolarHBondContact CB-O 3.44Å; S171-F209 PolarHBondContact OG-O 2.7Å; R205-F209 VanDerWaalsContact O-CD2 3.24Å; R205-F209 WeakPolarHBondContact O-CD2 3.41Å; R205-F209 PolarHBondContact O-N 3.23Å; C206-F209 CarbonylContact O-C 3.57Å; C206-F209 PolarHBondContact O-N 3.3Å; E207-F209 PolarHBondContact O-N 2.64Å
210G98.8Very high98.8Very high30 Ų3049 Ų4931%0.30925%0.253SS..THydrogen-bonded Turntrans89.613.7172.400000115.5C206 E207 A208C206-G210 PolarHBondContact O-N 3.44Å; E207-G210 WeakPolarHBondContact O-CA 3.4Å; E207-G210 PolarHBondContact O-N 3.03Å; A208-G210 PolarHBondContact O-N 2.97Å
211W98.9Very high98.8Very high7 Ų745.6 Ų45.63%0.02724%0.237CC..  trans-90.4143.1-178.5-69.557.3000112.2L129 M167 A170 L178 A180 C206 T213 P238 T239 C240L129-W211 HydrophobicContact CD1-CH2 4.22Å; M167-W211 HydrophobicContact CB-CZ2 4.49Å; M167-W211 HydrophobicContact CE-CB 4.37Å; M167-W211 HydrophobicContact CE-CD2 3.62Å; M167-W211 HydrophobicContact CE-CE3 4.3Å; M167-W211 HydrophobicContact CE-CG 3.62Å; M167-W211 HydrophobicContact CE-CZ2 4.34Å; M167-W211 HydrophobicContact CG-CZ2 4.45Å; M167-W211 PolarHBondContact O-NE1 3.25Å; M167-W211 HydrophobicContact SD-CD2 3.81Å; M167-W211 HydrophobicContact SD-CE3 4.27Å; M167-W211 HydrophobicContact SD-CG 4.38Å; M167-W211 HydrophobicContact SD-CH2 3.94Å; M167-W211 HydrophobicContact SD-CZ2 3.41Å; M167-W211 WeakPolarHBondContact SD-CZ2 3.3Å; M167-W211 HydrophobicContact SD-CZ3 4.34Å; A170-W211 HydrophobicContact CB-CH2 4.06Å; A170-W211 HydrophobicContact CB-CZ2 3.34Å; L178-W211 HydrophobicContact CD2-CH2 3.67Å; L178-W211 HydrophobicContact CD2-CZ2 4.3Å; L178-W211 HydrophobicContact CG-CH2 4.08Å; A180-W211 HydrophobicContact CB-CE3 4.41Å; A180-W211 HydrophobicContact CB-CH2 3.97Å; A180-W211 HydrophobicContact CB-CZ3 3.55Å; C206-W211 HydrophobicContact CB-CB 4.39Å; C206-W211 WeakPolarHBondContact O-CB 3.37Å; C206-W211 PolarHBondContact O-N 2.99Å; C206-W211 VanDerWaalsContact O-N 3.12Å; W211-T213 PolarHBondContact O-OG1 3.49Å; W211-P238 HydrophobicContact CD2-CB 3.73Å; W211-P238 HydrophobicContact CD2-CG 3.43Å; W211-P238 VanDerWaalsContact CD2-CG 3.43Å; W211-P238 VanDerWaalsContact CE2-CG 3.43Å; W211-P238 HydrophobicContact CE3-CB 3.6Å; W211-P238 HydrophobicContact CE3-CG 3.86Å; W211-P238 HydrophobicContact CG-CB 4.49Å; W211-P238 HydrophobicContact CG-CG 3.76Å; W211-P238 HydrophobicContact CH2-CB 3.77Å; W211-P238 HydrophobicContact CH2-CG 4.3Å; W211-P238 HydrophobicContact CZ2-CB 3.89Å; W211-P238 HydrophobicContact CZ2-CG 3.91Å; W211-P238 HydrophobicContact CZ3-CB 3.62Å; W211-P238 HydrophobicContact CZ3-CG 4.27Å; W211-T239 VanDerWaalsContact CE3-C 3.43Å; W211-T239 WeakPolarHBondContact CZ3-O 3.43Å; W211-C240 HydrophobicContact CB-CB 4.42Å; W211-C240 HydrophobicContact CE3-CB 3.84Å
212N98.9Very high98.8Very high45 Ų4546.8 Ų46.824%0.24124%0.24CC..EExtended strand (participates in β ladder)trans-71.4129.7162.7173.581.1000108.7Y214 V234 P238 T239 C240N212-Y214 WeakPolarHBondContact ND2-CE2 3.1Å; N212-Y214 VanDerWaalsContact ND2-CZ 3.32Å; N212-Y214 PolarHBondContact ND2-OH 2.89Å; N212-V234 HydrophobicContact CB-CG1 3.97Å; N212-V234 HydrophobicContact CB-CG2 4.35Å; N212-P238 PolarHBondContact N-O 2.61Å; N212-T239 CarbonylContact O-C 3.6Å; N212-T239 VanDerWaalsContact O-CA 3.28Å; N212-T239 WeakPolarHBondContact O-CA 3.45Å; N212-C240 PolarHBondContact O-N 3.44Å
213T98.8Very high98.8Very high14 Ų1450 Ų509%0.08626%0.255CS..EExtended strand (participates in β ladder)trans-125.8131.3-172-53.90000112.7R203 C206 W211 C240 V242R203-T213 HydrophobicContact CB-CG2 4.06Å; R203-T213 HydrophobicContact CG-CG2 3.89Å; C206-T213 HydrophobicContact CB-CG2 4.23Å; C206-T213 VanDerWaalsContact CB-OG1 3.28Å; C206-T213 WeakPolarHBondContact CB-OG1 3.42Å; W211-T213 PolarHBondContact O-OG1 3.49Å; T213-C240 VanDerWaalsContact CA-O 3.31Å; T213-C240 WeakPolarHBondContact CA-O 3.45Å; T213-C240 HydrophobicContact CG2-CB 4.44Å; T213-V242 HydrophobicContact CG2-CB 4.4Å; T213-V242 HydrophobicContact CG2-CG2 3.57Å
214Y98.8Very high98.8Very high56 Ų5647.1 Ų47.122%0.2224%0.244CC..EExtended strand (participates in β ladder)trans-115.1124.2169.6-61-65.1000109.2N212 L230 T239 C240 I241 V242N212-Y214 WeakPolarHBondContact ND2-CE2 3.1Å; N212-Y214 VanDerWaalsContact ND2-CZ 3.32Å; N212-Y214 PolarHBondContact ND2-OH 2.89Å; Y214-L230 HydrophobicContact CD1-CD1 4.49Å; Y214-L230 HydrophobicContact CE1-CB 4.4Å; Y214-L230 HydrophobicContact CE1-CD1 3.99Å; Y214-L230 HydrophobicContact CE2-CB 3.81Å; Y214-T239 HydrophobicContact CD2-CG2 3.86Å; Y214-T239 HydrophobicContact CE2-CG2 3.94Å; Y214-C240 PolarHBondContact N-O 3.07Å; Y214-I241 CarbonylContact O-C 3Å; Y214-I241 WeakPolarHBondContact O-CA 3.49Å; Y214-V242 PolarHBondContact O-N 3.17Å
215V98.9Very high98.8Very high51 Ų5141.6 Ų41.631%0.30922%0.22SC..EExtended strand (participates in β ladder)trans-94.7128.1169.8-178.90000107.7M199 R203 V242M199-V215 HydrophobicContact CB-CG1 3.83Å; M199-V215 HydrophobicContact CE-CG1 4.45Å; M199-V215 HydrophobicContact CG-CG1 4.38Å; R203-V215 HydrophobicContact CB-CG2 3.83Å; R203-V215 HydrophobicContact CG-CG2 4.37Å; V215-V242 WeakPolarHBondContact CA-O 3.34Å; V215-V242 HydrophobicContact CG2-CB 4.22Å; V215-V242 HydrophobicContact CG2-CG1 4.43Å
216V98.8Very high98.8Very high8 Ų841.7 Ų41.75%0.04822%0.224CC..EExtended strand (participates in β ladder)trans-137.5158.2-173.6-59.40000112.1G218 E223 L224 A227 I241 V242 A243 K244V216-G218 PolarHBondContact O-N 3.05Å; V216-E223 VanDerWaalsContact CA-OE1 3.31Å; V216-E223 WeakPolarHBondContact CA-OE1 3.47Å; V216-E223 HydrophobicContact CB-CG 3.84Å; V216-E223 HydrophobicContact CG1-CG 3.79Å; V216-L224 HydrophobicContact CG2-CD2 3.89Å; V216-A227 HydrophobicContact CG1-CB 3.91Å; V216-I241 HydrophobicContact CG1-CG2 4.49Å; V216-I241 HydrophobicContact CG2-CG2 3.62Å; V216-V242 PolarHBondContact N-O 3.36Å; V216-V242 VanDerWaalsContact N-O 3.07Å; V216-A243 HydrophobicContact CG2-CB 3.97Å; V216-K244 PolarHBondContact O-N 3Å
217D98.8Very high98.7Very high75 Ų7541.9 Ų41.940%0.40123%0.225SC..EExtended strand (participates in β ladder)trans-69.9113.1157.7-172.3-19.3000108.8H219 D220 E223D217-H219 PolarHBondContact O-N 3.06Å; D217-H219 VanDerWaalsContact O-N 3.13Å; D217-H219 PolarHBondContact OD1-N 3.17Å; D217-D220 HydrophobicContact CB-CB 4.01Å; D217-D220 PolarHBondContact O-N 3.42Å; D217-E223 WeakPolarHBondContact CB-OE2 3.42Å; D217-E223 PolarHBondContact N-OE2 2.86Å
218G98.8Very high98.7Very high0 Ų037.6 Ų37.60%021%0.205CC..THydrogen-bonded Turntrans-70.2-3.6-179.200000114.5V216 K244V216-G218 PolarHBondContact O-N 3.05Å; G218-K244 PolarHBondContact N-O 3.01Å
219H98.8Very high98.7Very high27 Ų2736.5 Ų36.513%0.12518%0.183CC..THydrogen-bonded Turntrans-111.30.3175.2-57.6-53000113.4S43 E46 D217 T245 F246 K249S43-H219 PolarHBondContact O-CE1 3.37Å; E46-H219 IonicContact OE2-CE1 2.89Å; E46-H219 IonicContact OE2-CG 3.81Å; E46-H219 IonicContact OE2-ND1 3.79Å; E46-H219 PolarHBondContact OE2-ND1 2.93Å; D217-H219 PolarHBondContact O-N 3.06Å; D217-H219 VanDerWaalsContact O-N 3.13Å; D217-H219 PolarHBondContact OD1-N 3.17Å; H219-T245 VanDerWaalsContact NE2-CA 3.3Å; H219-T245 WeakPolarHBondContact NE2-CA 3.38Å; H219-T245 WeakPolarHBondContact NE2-CB 3.3Å; H219-F246 AromaticContact CD2-CD2 3.97Å; H219-F246 AromaticContact NE2-CD2 3.99Å; H219-F246 PolarHBondContact NE2-N 2.95Å; H219-K249 VanDerWaalsContact CE1-CG 3.42Å; H219-K249 WeakPolarHBondContact CE1-CG 3.08Å; H219-K249 WeakPolarHBondContact NE2-CD 3.34Å
220D98.8Very high98.6Very high66 Ų6635.3 Ų35.335%0.35318%0.179SC..  trans-92.9103170.7-169.3-32.7000110.3D217 E222 E223 L224D217-D220 HydrophobicContact CB-CB 4.01Å; D217-D220 PolarHBondContact O-N 3.42Å; D220-E222 PolarHBondContact O-N 3.47Å; D220-E222 WeakPolarHBondContact OD1-CA 3.2Å; D220-E222 WeakPolarHBondContact OD1-CB 3.42Å; D220-E222 PolarHBondContact OD1-N 3.47Å; D220-E223 HydrophobicContact CB-CB 3.89Å; D220-E223 PolarHBondContact O-N 3.36Å; D220-E223 PolarHBondContact OD1-N 2.85Å; D220-L224 VanDerWaalsContact O-CG 3.31Å; D220-L224 WeakPolarHBondContact O-CG 3.38Å; D220-L224 PolarHBondContact O-N 2.84Å
221V98.5Very high98.6Very high1 Ų133.9 Ų33.91%0.00617%0.165CC..Hα-helixtrans-59.8-30179.4-64.60000113.4L12 L15 K16 E46 V50 C225L12-V221 HydrophobicContact CB-CG2 4.27Å; L12-V221 HydrophobicContact CD2-CG2 4.16Å; L15-V221 HydrophobicContact CB-CB 4.25Å; L15-V221 HydrophobicContact CB-CG1 4.12Å; K16-V221 HydrophobicContact CD-CG2 4.33Å; K16-V221 HydrophobicContact CG-CG1 3.97Å; K16-V221 HydrophobicContact CG-CG2 3.81Å; E46-V221 HydrophobicContact CB-CG1 4.18Å; E46-V221 HydrophobicContact CG-CG1 3.87Å; V50-V221 HydrophobicContact CG2-CB 3.93Å; V50-V221 HydrophobicContact CG2-CG1 4.01Å; V221-C225 WeakPolarHBondContact O-CB 3.3Å; V221-C225 PolarHBondContact O-N 2.98Å; V221-C225 PolarHBondContact O-SG 3.22Å
222E98.4Very high98.5Very high63 Ų6336 Ų3629%0.29417%0.174SC..Hα-helixtrans-74-44178.7-176.9-177.616200110.7K6 L12 D220 L224 C225 K226K6-E222 WeakPolarHBondContact CD-OE1 3.36Å; K6-E222 WeakPolarHBondContact CE-OE1 3.1Å; K6-E222 WeakPolarHBondContact CE-OE2 3.05Å; K6-E222 HydrophobicContact CG-CG 4.49Å; K6-E222 IonicContact NZ-OE1 3.44Å; K6-E222 PolarHBondContact NZ-OE1 3.2Å; K6-E222 IonicContact NZ-OE2 3.14Å; K6-E222 PolarHBondContact NZ-OE2 2.62Å; L12-E222 HydrophobicContact CD1-CB 4.18Å; L12-E222 HydrophobicContact CD1-CG 4.3Å; L12-E222 HydrophobicContact CD2-CB 3.95Å; L12-E222 HydrophobicContact CD2-CG 4.4Å; D220-E222 PolarHBondContact O-N 3.47Å; D220-E222 WeakPolarHBondContact OD1-CA 3.2Å; D220-E222 WeakPolarHBondContact OD1-CB 3.42Å; D220-E222 PolarHBondContact OD1-N 3.47Å; E222-L224 VanDerWaalsContact C-N 3.3Å; E222-L224 PolarHBondContact O-N 3.28Å; E222-C225 PolarHBondContact O-N 3.46Å; E222-K226 WeakPolarHBondContact O-CB 3.36Å; E222-K226 PolarHBondContact O-N 2.87Å
223E98.4Very high98.4Very high72 Ų7237.9 Ų37.934%0.33618%0.181SC..Hα-helixtrans-61.9-41.9176.7-165.3174.7-17400111V216 D217 D220 K226 A227V216-E223 VanDerWaalsContact CA-OE1 3.31Å; V216-E223 WeakPolarHBondContact CA-OE1 3.47Å; V216-E223 HydrophobicContact CB-CG 3.84Å; V216-E223 HydrophobicContact CG1-CG 3.79Å; D217-E223 WeakPolarHBondContact CB-OE2 3.42Å; D217-E223 PolarHBondContact N-OE2 2.86Å; D220-E223 HydrophobicContact CB-CB 3.89Å; D220-E223 PolarHBondContact O-N 3.36Å; D220-E223 PolarHBondContact OD1-N 2.85Å; E223-K226 PolarHBondContact O-N 2.77Å; E223-A227 WeakPolarHBondContact O-CB 3.32Å; E223-A227 PolarHBondContact O-N 3.19Å
224L98.8Very high98.3Very high0 Ų038.2 Ų38.20%018%0.183CC..Hα-helixtrans-62.3-47.1174-69.1174.4000112.6E46 L47 V50 V216 D220 E222 K226 A227 F228E46-L224 HydrophobicContact CB-CD1 3.86Å; L47-L224 HydrophobicContact CD2-CD1 3.88Å; L47-L224 HydrophobicContact CD2-CD2 3.44Å; L47-L224 VanDerWaalsContact CD2-CD2 3.44Å; L47-L224 HydrophobicContact CD2-CG 4.31Å; V50-L224 HydrophobicContact CB-CB 4.16Å; V50-L224 HydrophobicContact CG1-CB 3.95Å; V50-L224 HydrophobicContact CG2-CB 3.95Å; V50-L224 HydrophobicContact CG2-CD1 4.06Å; V216-L224 HydrophobicContact CG2-CD2 3.89Å; D220-L224 VanDerWaalsContact O-CG 3.31Å; D220-L224 WeakPolarHBondContact O-CG 3.38Å; D220-L224 PolarHBondContact O-N 2.84Å; E222-L224 VanDerWaalsContact C-N 3.3Å; E222-L224 PolarHBondContact O-N 3.28Å; L224-K226 VanDerWaalsContact C-N 3.25Å; L224-K226 PolarHBondContact O-N 2.85Å; L224-A227 PolarHBondContact O-N 3.02Å; L224-F228 HydrophobicContact CB-CD2 4.49Å; L224-F228 HydrophobicContact CB-CE2 4.38Å; L224-F228 WeakPolarHBondContact O-CD2 3.42Å; L224-F228 PolarHBondContact O-N 3.41Å
225C98.6Very high98.3Very high1 Ų141.9 Ų41.91%0.00720%0.2CC..Hα-helixtrans-55.7-44.6176.1-73.20000110.8Y4 P7 V50 V221 E222 W229Y4-C225 WeakPolarHBondContact OH-CB 3.23Å; P7-C225 HydrophobicContact CG-CB 4.03Å; V50-C225 HydrophobicContact CG1-CB 4.47Å; V221-C225 WeakPolarHBondContact O-CB 3.3Å; V221-C225 PolarHBondContact O-N 2.98Å; V221-C225 PolarHBondContact O-SG 3.22Å; E222-C225 PolarHBondContact O-N 3.46Å; C225-W229 WeakPolarHBondContact O-CB 3.3Å; C225-W229 PolarHBondContact O-N 3.37Å
226K98.5Very high98.2Very high108 Ų10844 Ų4447%0.4721%0.21SC..Hα-helixtrans-64.9-45.1177.8-171.7-177.1-178.2-1750111.8Y4 E222 E223 L224 W229 L230Y4-K226 HydrophobicContact CD1-CB 4.49Å; Y4-K226 HydrophobicContact CD1-CG 4.06Å; Y4-K226 HydrophobicContact CE1-CB 3.84Å; Y4-K226 HydrophobicContact CE1-CD 4.34Å; Y4-K226 HydrophobicContact CE1-CG 3.87Å; Y4-K226 HydrophobicContact CE2-CB 4.29Å; Y4-K226 PolarHBondContact OH-N 3.03Å; E222-K226 WeakPolarHBondContact O-CB 3.36Å; E222-K226 PolarHBondContact O-N 2.87Å; E223-K226 PolarHBondContact O-N 2.77Å; L224-K226 VanDerWaalsContact C-N 3.25Å; L224-K226 PolarHBondContact O-N 2.85Å; K226-W229 PolarHBondContact O-N 2.88Å; K226-L230 HydrophobicContact CG-CD1 4.11Å; K226-L230 HydrophobicContact CG-CG 4.49Å; K226-L230 WeakPolarHBondContact O-CB 3.35Å; K226-L230 VanDerWaalsContact O-CG 3.31Å; K226-L230 WeakPolarHBondContact O-CG 3.45Å; K226-L230 PolarHBondContact O-N 3.27Å
227A98.6Very high98.2Very high4 Ų449 Ų493%0.03323%0.231CC..Hα-helixtrans-64.2-43.7-179.700000112.1V216 E223 L224 L230 A231 I241V216-A227 HydrophobicContact CG1-CB 3.91Å; E223-A227 WeakPolarHBondContact O-CB 3.32Å; E223-A227 PolarHBondContact O-N 3.19Å; L224-A227 PolarHBondContact O-N 3.02Å; A227-L230 PolarHBondContact O-N 3.04Å; A227-A231 WeakPolarHBondContact O-CB 3.36Å; A227-A231 PolarHBondContact O-N 3.31Å; A227-I241 HydrophobicContact CB-CD1 4.01Å; A227-I241 HydrophobicContact CB-CG1 4.41Å
228F98.5Very high98.2Very high1 Ų145.5 Ų45.50%0.00421%0.212CC..Hα-helixtrans-65.3-38.1174.5-74.1-58.4000112.5V50 L51 A55 Y150 V179 I181 L224 A231 K232 I241V50-F228 HydrophobicContact CB-CE2 4.29Å; V50-F228 HydrophobicContact CG1-CD2 3.64Å; V50-F228 HydrophobicContact CG1-CE2 3.91Å; L51-F228 HydrophobicContact CB-CZ 4.35Å; L51-F228 HydrophobicContact CD1-CE1 4Å; L51-F228 HydrophobicContact CD1-CZ 4.12Å; A55-F228 HydrophobicContact CB-CB 3.75Å; A55-F228 HydrophobicContact CB-CD1 4.39Å; A55-F228 HydrophobicContact CB-CD2 4.03Å; A55-F228 HydrophobicContact CB-CG 3.82Å; Y150-F228 HydrophobicContact CD1-CD1 4.31Å; Y150-F228 HydrophobicContact CD1-CE1 4.11Å; Y150-F228 AromaticContact CE1-CD1 3.87Å; Y150-F228 HydrophobicContact CE1-CD1 3.87Å; Y150-F228 HydrophobicContact CE1-CE1 4.15Å; V179-F228 HydrophobicContact CG1-CE1 4.4Å; I181-F228 HydrophobicContact CD1-CE1 3.75Å; I181-F228 HydrophobicContact CD1-CZ 3.75Å; I181-F228 HydrophobicContact CG1-CE1 3.93Å; I181-F228 HydrophobicContact CG1-CZ 4.09Å; L224-F228 HydrophobicContact CB-CD2 4.49Å; L224-F228 HydrophobicContact CB-CE2 4.38Å; L224-F228 WeakPolarHBondContact O-CD2 3.42Å; L224-F228 PolarHBondContact O-N 3.41Å; F228-A231 PolarHBondContact O-N 2.73Å; F228-K232 WeakPolarHBondContact O-CG 3.46Å; F228-K232 PolarHBondContact O-N 3.15Å; F228-I241 HydrophobicContact CD1-CD1 3.46Å; F228-I241 VanDerWaalsContact CD1-CD1 3.46Å; F228-I241 HydrophobicContact CE1-CD1 3.5Å; F228-I241 VanDerWaalsContact CE1-CD1 3.5Å; F228-I241 HydrophobicContact CG-CD1 4.08Å; F228-I241 HydrophobicContact CZ-CD1 4.14Å
229W97.8Very high98.2Very high63 Ų6345.5 Ų45.524%0.23921%0.212CC..Hα-helixtrans-63.9-45.4174178.790.6000111.9A2 S3 Y4 C225 K226 A231 K232 Q233A2-W229 WeakPolarHBondContact O-CH2 3.34Å; A2-W229 WeakPolarHBondContact O-CZ2 3.41Å; S3-W229 VanDerWaalsContact C-CZ2 3.46Å; Y4-W229 HydrophobicContact CD2-CB 3.79Å; Y4-W229 AromaticContact CD2-CD2 3.66Å; Y4-W229 HydrophobicContact CD2-CD2 3.66Å; Y4-W229 AromaticContact CD2-CE3 3.99Å; Y4-W229 HydrophobicContact CD2-CE3 3.99Å; Y4-W229 AromaticContact CD2-CG 3.54Å; Y4-W229 HydrophobicContact CD2-CG 3.54Å; Y4-W229 HydrophobicContact CE2-CB 3.99Å; Y4-W229 HydrophobicContact CE2-CG 4.22Å; Y4-W229 HydrophobicContact CG-CD2 4.16Å; Y4-W229 HydrophobicContact CG-CE3 4.11Å; Y4-W229 HydrophobicContact CG-CG 4.49Å; Y4-W229 VanDerWaalsContact N-CZ2 3.26Å; C225-W229 WeakPolarHBondContact O-CB 3.3Å; C225-W229 PolarHBondContact O-N 3.37Å; K226-W229 PolarHBondContact O-N 2.88Å; W229-A231 VanDerWaalsContact C-N 3.34Å; W229-A231 PolarHBondContact O-N 3.27Å; W229-K232 WeakPolarHBondContact O-CB 3.33Å; W229-K232 PolarHBondContact O-N 3.26Å; W229-Q233 HydrophobicContact CD2-CG 4.46Å; W229-Q233 HydrophobicContact CE3-CG 4.32Å; W229-Q233 HydrophobicContact CH2-CG 4.01Å; W229-Q233 HydrophobicContact CZ2-CG 4.15Å; W229-Q233 HydrophobicContact CZ3-CG 4.1Å; W229-Q233 PolarHBondContact O-NE2 3.09Å
230L98.3Very high98.2Very high49 Ų4944.2 Ų44.226%0.25721%0.206SC..Hα-helixtrans-61.1-42.5176.4-76.8169.9000111.4Y214 K226 A227 K232 Q233 V234Y214-L230 HydrophobicContact CD1-CD1 4.49Å; Y214-L230 HydrophobicContact CE1-CB 4.4Å; Y214-L230 HydrophobicContact CE1-CD1 3.99Å; Y214-L230 HydrophobicContact CE2-CB 3.81Å; K226-L230 HydrophobicContact CG-CD1 4.11Å; K226-L230 HydrophobicContact CG-CG 4.49Å; K226-L230 WeakPolarHBondContact O-CB 3.35Å; K226-L230 VanDerWaalsContact O-CG 3.31Å; K226-L230 WeakPolarHBondContact O-CG 3.45Å; K226-L230 PolarHBondContact O-N 3.27Å; A227-L230 PolarHBondContact O-N 3.04Å; L230-K232 PolarHBondContact O-N 2.93Å; L230-Q233 WeakPolarHBondContact O-CA 3.37Å; L230-Q233 WeakPolarHBondContact O-CB 3.35Å; L230-Q233 PolarHBondContact O-N 3.32Å; L230-V234 PolarHBondContact O-N 3.04Å
231A98Very high98.2Very high0 Ų041 Ų410%019%0.189CC..Hα-helixtrans-57.4-33.4176.700000112.8R148 V179 A227 F228 W229 Q233 V234 T239R148-A231 PolarHBondContact NH2-O 2.93Å; V179-A231 HydrophobicContact CG2-CB 3.99Å; A227-A231 WeakPolarHBondContact O-CB 3.36Å; A227-A231 PolarHBondContact O-N 3.31Å; F228-A231 PolarHBondContact O-N 2.73Å; W229-A231 VanDerWaalsContact C-N 3.34Å; W229-A231 PolarHBondContact O-N 3.27Å; A231-Q233 VanDerWaalsContact C-N 3.26Å; A231-Q233 PolarHBondContact O-N 3.13Å; A231-V234 PolarHBondContact O-N 3.04Å; A231-T239 HydrophobicContact CB-CG2 3.63Å
232K96.3Very high98.2Very high52 Ų5241 Ų4123%0.22619%0.189CC..Hα-helixtrans-67.8-25174.7-66.9177.3-179.6-177.10113.1A55 F228 W229 L230A55-K232 WeakPolarHBondContact O-CE 3.32Å; A55-K232 PolarHBondContact O-NZ 2.93Å; F228-K232 WeakPolarHBondContact O-CG 3.46Å; F228-K232 PolarHBondContact O-N 3.15Å; W229-K232 WeakPolarHBondContact O-CB 3.33Å; W229-K232 PolarHBondContact O-N 3.26Å; L230-K232 PolarHBondContact O-N 2.93Å
233Q96.8Very high98.3Very high84 Ų8438 Ų3839%0.39318%0.175SC..Hα-helixtrans-84.8-21.1-179.6-50-47.8-53.200112.8W229 L230 A231W229-Q233 HydrophobicContact CD2-CG 4.46Å; W229-Q233 HydrophobicContact CE3-CG 4.32Å; W229-Q233 HydrophobicContact CH2-CG 4.01Å; W229-Q233 HydrophobicContact CZ2-CG 4.15Å; W229-Q233 HydrophobicContact CZ3-CG 4.1Å; W229-Q233 PolarHBondContact O-NE2 3.09Å; L230-Q233 WeakPolarHBondContact O-CA 3.37Å; L230-Q233 WeakPolarHBondContact O-CB 3.35Å; L230-Q233 PolarHBondContact O-N 3.32Å; A231-Q233 VanDerWaalsContact C-N 3.26Å; A231-Q233 PolarHBondContact O-N 3.13Å
234V97.8Very high98.3Very high21 Ų2138.4 Ų38.413%0.12718%0.176CC..  trans-66.4135.3177.9-179.80000109.5N212 L230 A231 K237N212-V234 HydrophobicContact CB-CG1 3.97Å; N212-V234 HydrophobicContact CB-CG2 4.35Å; L230-V234 PolarHBondContact O-N 3.04Å; A231-V234 PolarHBondContact O-N 3.04Å; V234-K237 HydrophobicContact CG1-CB 4.23Å; V234-K237 WeakPolarHBondContact CG1-O 3.25Å
235K97.9Very high98.3Very high133 Ų13338.4 Ų38.458%0.57818%0.176SC*.  trans-123.3153.5176.3-61.1-60.6173.9-164.70110.4D176 K237D176-K235 WeakPolarHBondContact OD2-CA 3.34Å; K235-K237 PolarHBondContact O-N 2.84Å
236D97.8Very high98.3Very high95 Ų9541 Ų4151%0.50819%0.187SC..SBendtrans59.79.5176.4-62.1-51.5000116.3K174 D176K174-D236 VanDerWaalsContact CB-O 3.29Å; K174-D236 WeakPolarHBondContact CB-O 3.21Å; K174-D236 HydrophobicContact CD-CB 4.26Å; K174-D236 WeakPolarHBondContact CG-O 3.03Å; D176-D236 PolarHBondContact OD2-N 2.75Å
237K98.1Very high98.3Very high115 Ų11536.3 Ų36.350%0.517%0.167SC..SBendtrans-147.1140.1176.5-63.4-174.5-178.6-177.60111D176 V234 K235D176-K237 VanDerWaalsContact CA-O 3.3Å; D176-K237 WeakPolarHBondContact CA-O 3.4Å; D176-K237 WeakPolarHBondContact CB-O 3.43Å; V234-K237 HydrophobicContact CG1-CB 4.23Å; V234-K237 WeakPolarHBondContact CG1-O 3.25Å; K235-K237 PolarHBondContact O-N 2.84Å
238P98.9Very high98.3Very high0 Ų036.1 Ų36.10%017%0.165CC..  trans-66.9156.2168.533.7-38.6000110.9A170 L175 L178 W211 N212A170-P238 HydrophobicContact CB-CB 4.11Å; A170-P238 HydrophobicContact CB-CG 3.97Å; L175-P238 VanDerWaalsContact O-CA 3.26Å; L175-P238 WeakPolarHBondContact O-CA 3.49Å; L175-P238 WeakPolarHBondContact O-CB 3.44Å; L178-P238 HydrophobicContact CB-CB 4.48Å; W211-P238 HydrophobicContact CD2-CB 3.73Å; W211-P238 HydrophobicContact CD2-CG 3.43Å; W211-P238 VanDerWaalsContact CD2-CG 3.43Å; W211-P238 VanDerWaalsContact CE2-CG 3.43Å; W211-P238 HydrophobicContact CE3-CB 3.6Å; W211-P238 HydrophobicContact CE3-CG 3.86Å; W211-P238 HydrophobicContact CG-CB 4.49Å; W211-P238 HydrophobicContact CG-CG 3.76Å; W211-P238 HydrophobicContact CH2-CB 3.77Å; W211-P238 HydrophobicContact CH2-CG 4.3Å; W211-P238 HydrophobicContact CZ2-CB 3.89Å; W211-P238 HydrophobicContact CZ2-CG 3.91Å; W211-P238 HydrophobicContact CZ3-CB 3.62Å; W211-P238 HydrophobicContact CZ3-CG 4.27Å; N212-P238 PolarHBondContact N-O 2.61Å
239T98.9Very high98.3Very high0 Ų038.7 Ų38.70%018%0.176CC..EExtended strand (participates in β ladder)trans-114.4134.1179.9-64.90000112.2L178 V179 A180 W211 N212 Y214 A231 I241L178-T239 PolarHBondContact O-N 2.81Å; L178-T239 VanDerWaalsContact O-N 3.13Å; V179-T239 CarbonylContact C-O 3.59Å; V179-T239 VanDerWaalsContact CA-O 3.26Å; V179-T239 WeakPolarHBondContact CA-O 3.22Å; A180-T239 PolarHBondContact N-O 2.76Å; W211-T239 VanDerWaalsContact CE3-C 3.43Å; W211-T239 WeakPolarHBondContact CZ3-O 3.43Å; N212-T239 CarbonylContact O-C 3.6Å; N212-T239 VanDerWaalsContact O-CA 3.28Å; N212-T239 WeakPolarHBondContact O-CA 3.45Å; Y214-T239 HydrophobicContact CD2-CG2 3.86Å; Y214-T239 HydrophobicContact CE2-CG2 3.94Å; A231-T239 HydrophobicContact CB-CG2 3.63Å; T239-I241 HydrophobicContact CG2-CG1 4.47Å
240C98.9Very high98.3Very high0 Ų036.8 Ų36.80%018%0.177CC..EExtended strand (participates in β ladder)trans-111.2124.2172.4-170.30000109.7A180 C206 W211 N212 T213 Y214A180-C240 CarbonylContact O-C 3.53Å; A180-C240 WeakPolarHBondContact O-CA 3.46Å; C206-C240 HydrophobicContact CB-CB 4.15Å; W211-C240 HydrophobicContact CB-CB 4.42Å; W211-C240 HydrophobicContact CE3-CB 3.84Å; N212-C240 PolarHBondContact O-N 3.44Å; T213-C240 VanDerWaalsContact CA-O 3.31Å; T213-C240 WeakPolarHBondContact CA-O 3.45Å; T213-C240 HydrophobicContact CG2-CB 4.44Å; Y214-C240 PolarHBondContact N-O 3.07Å
241I98.9Very high98.2Very high0 Ų034.5 Ų34.50%016%0.164CC..EExtended strand (participates in β ladder)trans-99.4107.2169.7-60.7176000106.9V179 A180 I181 L182 Y214 V216 A227 F228 T239 A243V179-I241 HydrophobicContact CG1-CD1 4Å; V179-I241 HydrophobicContact CG1-CG1 4.21Å; A180-I241 PolarHBondContact O-N 3.06Å; I181-I241 WeakPolarHBondContact CA-O 3.03Å; L182-I241 PolarHBondContact N-O 3.35Å; Y214-I241 CarbonylContact O-C 3Å; Y214-I241 WeakPolarHBondContact O-CA 3.49Å; V216-I241 HydrophobicContact CG1-CG2 4.49Å; V216-I241 HydrophobicContact CG2-CG2 3.62Å; A227-I241 HydrophobicContact CB-CD1 4.01Å; A227-I241 HydrophobicContact CB-CG1 4.41Å; F228-I241 HydrophobicContact CD1-CD1 3.46Å; F228-I241 VanDerWaalsContact CD1-CD1 3.46Å; F228-I241 HydrophobicContact CE1-CD1 3.5Å; F228-I241 VanDerWaalsContact CE1-CD1 3.5Å; F228-I241 HydrophobicContact CG-CD1 4.08Å; F228-I241 HydrophobicContact CZ-CD1 4.14Å; T239-I241 HydrophobicContact CG2-CG1 4.47Å; I241-A243 PolarHBondContact O-N 3.2Å
242V98.9Very high97.9Very high0 Ų040.2 Ų40.20%019%0.189CC..EExtended strand (participates in β ladder)trans-90.594.8178.3177.60000107.4L182 V184 M199 Y202 T213 Y214 V215 V216L182-V242 HydrophobicContact CD1-CG2 4.2Å; V184-V242 HydrophobicContact CG2-CG1 4.04Å; M199-V242 HydrophobicContact CE-CG1 3.51Å; Y202-V242 HydrophobicContact CG-CG1 4.45Å; T213-V242 HydrophobicContact CG2-CB 4.4Å; T213-V242 HydrophobicContact CG2-CG2 3.57Å; Y214-V242 PolarHBondContact O-N 3.17Å; V215-V242 WeakPolarHBondContact CA-O 3.34Å; V215-V242 HydrophobicContact CG2-CB 4.22Å; V215-V242 HydrophobicContact CG2-CG1 4.43Å; V216-V242 PolarHBondContact N-O 3.36Å; V216-V242 VanDerWaalsContact N-O 3.07Å
243A98.9Very high97.7Very high0 Ų045 Ų450%022%0.217CC..EExtended strand (participates in β ladder)trans-93.7115.7-173.300000110.5L47 L182 V184 V216 I241 T245L47-A243 HydrophobicContact CD1-CB 4.29Å; L47-A243 HydrophobicContact CD2-CB 3.81Å; L182-A243 PolarHBondContact O-N 3.43Å; V184-A243 WeakPolarHBondContact CA-O 3.47Å; V184-A243 WeakPolarHBondContact CB-O 3.45Å; V184-A243 PolarHBondContact N-O 3.2Å; V216-A243 HydrophobicContact CG2-CB 3.97Å; I241-A243 PolarHBondContact O-N 3.2Å; A243-T245 HydrophobicContact CB-CG2 4.33Å; A243-T245 PolarHBondContact O-N 3.07Å
244K98.9Very high97.7Very high81 Ų8141.1 Ų41.135%0.35220%0.199SC..EExtended strand (participates in β ladder)trans-73.7117.3170.3-174.1178.8178.2178.50108.6H197 M199 V216 G218H197-K244 WeakPolarHBondContact ND1-CE 3.5Å; M199-K244 HydrophobicContact CE-CB 3.67Å; M199-K244 HydrophobicContact CE-CG 4.36Å; M199-K244 HydrophobicContact CG-CB 4.29Å; M199-K244 HydrophobicContact CG-CD 4.2Å; M199-K244 HydrophobicContact CG-CG 4.41Å; M199-K244 HydrophobicContact SD-CB 3.74Å; M199-K244 HydrophobicContact SD-CD 4.16Å; M199-K244 HydrophobicContact SD-CG 3.78Å; V216-K244 PolarHBondContact O-N 3Å; G218-K244 PolarHBondContact N-O 3.01Å
245T98.9Very high97.7Very high0 Ų043.1 Ų43.10%021%0.207CC..  trans-131.3177-179.457.30000110.7L47 D183 V184 N185 H197 H219 A243L47-T245 HydrophobicContact CD1-CG2 4.36Å; D183-T245 WeakPolarHBondContact OD1-CB 3.21Å; D183-T245 WeakPolarHBondContact OD1-CG2 3.49Å; D183-T245 PolarHBondContact OD1-OG1 2.91Å; V184-T245 VanDerWaalsContact C-OG1 3.28Å; V184-T245 PolarHBondContact O-N 3.15Å; V184-T245 PolarHBondContact O-OG1 3.22Å; N185-T245 WeakPolarHBondContact CA-O 3.4Å; N185-T245 WeakPolarHBondContact CA-OG1 3.36Å; N185-T245 VanDerWaalsContact CB-OG1 3.25Å; N185-T245 WeakPolarHBondContact CB-OG1 3.2Å; N185-T245 PolarHBondContact N-OG1 2.75Å; H197-T245 PolarHBondContact CE1-O 3.39Å; H197-T245 VanDerWaalsContact CE1-O 3.26Å; H197-T245 PolarHBondContact NE2-O 2.72Å; H219-T245 VanDerWaalsContact NE2-CA 3.3Å; H219-T245 WeakPolarHBondContact NE2-CA 3.38Å; H219-T245 WeakPolarHBondContact NE2-CB 3.3Å; A243-T245 HydrophobicContact CB-CG2 4.33Å; A243-T245 PolarHBondContact O-N 3.07Å
246F98.9Very high97.7Very high54 Ų5439.2 Ų39.224%0.23719%0.193CC..  trans-123.7129.9172.4-61.4-87.1000110.4S43 H197 H219 G248 K249 E255 D256S43-F246 WeakPolarHBondContact CB-O 3.28Å; H197-F246 AromaticContact CE1-CD1 3.82Å; H197-F246 AromaticContact CE1-CE1 3.6Å; H219-F246 AromaticContact CD2-CD2 3.97Å; H219-F246 AromaticContact NE2-CD2 3.99Å; H219-F246 PolarHBondContact NE2-N 2.95Å; F246-G248 PolarHBondContact O-N 3.13Å; F246-K249 HydrophobicContact CB-CD 4.4Å; F246-K249 HydrophobicContact CD2-CD 4.48Å; F246-K249 WeakPolarHBondContact O-CB 3.14Å; F246-K249 PolarHBondContact O-N 2.86Å; F246-E255 HydrophobicContact CB-CG 3.85Å; F246-D256 HydrophobicContact CD1-CB 3.99Å
247K98.8Very high97.7Very high11 Ų1138.8 Ų38.85%0.04819%0.19CC..THydrogen-bonded Turntrans-64131.3177.8-158.3164-168160.30109.2S40 N185 L187 G188 E255 D256 H261S40-K247 WeakPolarHBondContact OG-CE 3.19Å; N185-K247 HydrophobicContact CB-CB 4.06Å; N185-K247 PolarHBondContact O-N 3.39Å; L187-K247 HydrophobicContact CB-CB 4.31Å; L187-K247 HydrophobicContact CB-CD 3.56Å; L187-K247 HydrophobicContact CD1-CB 4.13Å; L187-K247 HydrophobicContact CD1-CD 4.28Å; L187-K247 PolarHBondContact O-NZ 3.15Å; G188-K247 PolarHBondContact O-NZ 2.86Å; K247-E255 WeakPolarHBondContact O-CA 3.47Å; K247-D256 PolarHBondContact O-N 2.85Å; K247-H261 PolarHBondContact NZ-ND1 2.73Å
248G98.4Very high97.7Very high0 Ų037.6 Ų37.60%019%0.186CC..THydrogen-bonded Turntrans72.825.3-173.700000114.5S39 F246 G250 L251S39-G248 PolarHBondContact O-N 3.14Å; F246-G248 PolarHBondContact O-N 3.13Å; G248-G250 PolarHBondContact O-N 2.87Å; G248-L251 WeakPolarHBondContact O-CB 3.47Å; G248-L251 VanDerWaalsContact O-CG 3.25Å; G248-L251 WeakPolarHBondContact O-CG 3.33Å; G248-L251 PolarHBondContact O-N 2.96Å
249K98.6Very high97.6Very high54 Ų5442.6 Ų42.624%0.23521%0.213CC..THydrogen-bonded Turntrans-46.2128.7178.2-175.869.5-176.9170.40113R23 C42 H219 F246 L251 E255R23-K249 WeakPolarHBondContact CD-O 3.42Å; R23-K249 PolarHBondContact NE-O 3.17Å; R23-K249 VanDerWaalsContact NH2-CG 3.29Å; C42-K249 WeakPolarHBondContact CB-O 3.37Å; H219-K249 VanDerWaalsContact CE1-CG 3.42Å; H219-K249 WeakPolarHBondContact CE1-CG 3.08Å; H219-K249 WeakPolarHBondContact NE2-CD 3.34Å; F246-K249 HydrophobicContact CB-CD 4.4Å; F246-K249 HydrophobicContact CD2-CD 4.48Å; F246-K249 WeakPolarHBondContact O-CB 3.14Å; F246-K249 PolarHBondContact O-N 2.86Å; K249-L251 VanDerWaalsContact C-N 3.28Å; K249-E255 WeakPolarHBondContact CA-OE2 3.21Å; K249-E255 WeakPolarHBondContact CD-OE1 3.29Å; K249-E255 IonicContact NZ-OE1 2.82Å; K249-E255 PolarHBondContact NZ-OE1 2.89Å; K249-E255 IonicContact NZ-OE2 3.85Å
250G96.6Very high97.5Very high24 Ų2444.7 Ų44.725%0.24722%0.221CC..THydrogen-bonded Turntrans84.4-4.3179.800000114.1G248 K252 E255G248-G250 PolarHBondContact O-N 2.87Å; G250-K252 PolarHBondContact O-N 2.71Å; G250-E255 PolarHBondContact N-OE2 2.95Å
251L96.3Very high97.4Very high0 Ų046.1 Ų46.10%023%0.228CC..  trans-92.195.5175-51.4-179.8000109.3I27 G248 K249 N253 I254 E255 I265 L273 L277I27-L251 HydrophobicContact CD1-CD2 3.55Å; I27-L251 HydrophobicContact CG1-CD2 4.3Å; G248-L251 WeakPolarHBondContact O-CB 3.47Å; G248-L251 VanDerWaalsContact O-CG 3.25Å; G248-L251 WeakPolarHBondContact O-CG 3.33Å; G248-L251 PolarHBondContact O-N 2.96Å; K249-L251 VanDerWaalsContact C-N 3.28Å; L251-N253 PolarHBondContact O-N 3.14Å; L251-I254 HydrophobicContact CB-CB 3.75Å; L251-I254 HydrophobicContact CB-CD1 4.43Å; L251-I254 HydrophobicContact CB-CG2 4.07Å; L251-I254 HydrophobicContact CD1-CG2 3.97Å; L251-I254 PolarHBondContact O-N 3.41Å; L251-E255 PolarHBondContact O-N 3.09Å; L251-I265 HydrophobicContact CD1-CD1 3.96Å; L251-L273 HydrophobicContact CD2-CD1 4.44Å; L251-L277 HydrophobicContact CD2-CD1 4.49Å
252K92.7Very high97.3Very high120 Ų12047.6 Ų47.652%0.52224%0.242SC..THydrogen-bonded Turntrans-52.8134.7179-64.7-177.1-170161.50110.8G250 I254 L273 D276G250-K252 PolarHBondContact O-N 2.71Å; K252-I254 PolarHBondContact O-N 3.25Å; K252-L273 HydrophobicContact CB-CD2 4.14Å; K252-D276 VanDerWaalsContact CD-OD2 3.27Å; K252-D276 WeakPolarHBondContact CD-OD2 3.22Å; K252-D276 WeakPolarHBondContact CE-OD2 3.5Å; K252-D276 IonicContact NZ-OD1 2.92Å; K252-D276 PolarHBondContact NZ-OD1 3.35Å; K252-D276 IonicContact NZ-OD2 2.75Å; K252-D276 PolarHBondContact NZ-OD2 2.95Å
253N91.9Very high97.2Very high152 Ų15252.3 Ų52.381%0.81326%0.263SS*.THydrogen-bonded Turntrans61.817-177.2-48.3-47.5000115.3L251 L257L251-N253 PolarHBondContact O-N 3.14Å; N253-L257 WeakPolarHBondContact O-CD1 3.29Å
254I96.4Very high97.1Very high4 Ų453.8 Ų53.82%0.02127%0.272CS..THydrogen-bonded Turntrans-131.3-34.8174.3-65.6175.6000110.6L251 K252 D256 L257 W260 I265 L273L251-I254 HydrophobicContact CB-CB 3.75Å; L251-I254 HydrophobicContact CB-CD1 4.43Å; L251-I254 HydrophobicContact CB-CG2 4.07Å; L251-I254 HydrophobicContact CD1-CG2 3.97Å; L251-I254 PolarHBondContact O-N 3.41Å; K252-I254 PolarHBondContact O-N 3.25Å; I254-D256 PolarHBondContact O-N 3.13Å; I254-L257 WeakPolarHBondContact O-CB 3.3Å; I254-L257 PolarHBondContact O-N 2.86Å; I254-W260 HydrophobicContact CD1-CD2 4.37Å; I254-W260 HydrophobicContact CD1-CE3 4.16Å; I254-W260 HydrophobicContact CD1-CH2 3.8Å; I254-W260 HydrophobicContact CD1-CZ2 4.01Å; I254-W260 HydrophobicContact CD1-CZ3 3.88Å; I254-W260 HydrophobicContact CG1-CD2 4.17Å; I254-W260 HydrophobicContact CG1-CE3 4.46Å; I254-W260 HydrophobicContact CG1-CH2 4.13Å; I254-W260 HydrophobicContact CG1-CZ2 3.79Å; I254-W260 HydrophobicContact CG1-CZ3 4.45Å; I254-W260 HydrophobicContact CG2-CB 4.13Å; I254-W260 HydrophobicContact CG2-CD2 3.79Å; I254-W260 HydrophobicContact CG2-CE3 4.21Å; I254-W260 HydrophobicContact CG2-CG 3.75Å; I254-I265 HydrophobicContact CD1-CD1 3.79Å; I254-L273 HydrophobicContact CD1-CD1 4.11Å
255E98.1Very high97Very high62 Ų6250.3 Ų50.329%0.2926%0.258SS..THydrogen-bonded Turntrans-48.4130.5176.4-177.1169.1150.800111.5F246 K247 K249 G250 L251 L257F246-E255 HydrophobicContact CB-CG 3.85Å; K247-E255 WeakPolarHBondContact O-CA 3.47Å; K249-E255 WeakPolarHBondContact CA-OE2 3.21Å; K249-E255 WeakPolarHBondContact CD-OE1 3.29Å; K249-E255 IonicContact NZ-OE1 2.82Å; K249-E255 PolarHBondContact NZ-OE1 2.89Å; K249-E255 IonicContact NZ-OE2 3.85Å; G250-E255 PolarHBondContact N-OE2 2.95Å; L251-E255 PolarHBondContact O-N 3.09Å; E255-L257 PolarHBondContact O-N 3.25Å; E255-L257 VanDerWaalsContact O-N 3.14Å
256D98.4Very high96.8Very high51 Ų5152.4 Ų52.427%0.27327%0.271SS..THydrogen-bonded Turntrans60.614.1-179.6-157.829.1000115.6R186 F246 K247 I254R186-D256 IonicContact CZ-OD1 3.25Å; R186-D256 VanDerWaalsContact CZ-OD1 3.25Å; R186-D256 IonicContact NE-OD1 2.71Å; R186-D256 PolarHBondContact NE-OD1 3.48Å; R186-D256 IonicContact NE-OD2 3.59Å; R186-D256 PolarHBondContact NH2-O 3.05Å; R186-D256 IonicContact NH2-OD1 2.93Å; R186-D256 PolarHBondContact NH2-OD1 3.27Å; R186-D256 IonicContact NH2-OD2 3.88Å; F246-D256 HydrophobicContact CD1-CB 3.99Å; K247-D256 PolarHBondContact O-N 2.85Å; I254-D256 PolarHBondContact O-N 3.13Å
257L97.8Very high96.4Very high86 Ų8658.8 Ų58.845%0.4530%0.299SS..  trans-92.1140.1176.2-60.2-172.7000112.5L187 N253 I254 E255L187-L257 WeakPolarHBondContact CD1-O 3.37Å; N253-L257 WeakPolarHBondContact O-CD1 3.29Å; I254-L257 WeakPolarHBondContact O-CB 3.3Å; I254-L257 PolarHBondContact O-N 2.86Å; E255-L257 PolarHBondContact O-N 3.25Å; E255-L257 VanDerWaalsContact O-N 3.14Å
258E97.7Very high96.1Very high90 Ų9064.6 Ų64.642%0.42133%0.331SS..THydrogen-bonded Turntrans-65169.6168.5-68.1178.7-159.700111.6L187 P192 W260L187-E258 HydrophobicContact CD1-CG 4.49Å; L187-E258 HydrophobicContact CD2-CG 3.78Å; P192-E258 WeakPolarHBondContact CG-OE1 3.34Å; E258-W260 VanDerWaalsContact O-CD1 3.26Å; E258-W260 PolarHBondContact O-N 2.75Å
259N95.6Very high95.8Very high105 Ų10569.1 Ų69.156%0.56135%0.35SS*.THydrogen-bonded Turntrans62.220.7176.2-65.5-57.4000115.7K263N259-K263 WeakPolarHBondContact O-CD 3.42Å; N259-K263 WeakPolarHBondContact O-CE 3.27Å; N259-K263 PolarHBondContact O-NZ 3.49Å
260W97.5Very high95.6Very high45 Ų4567.3 Ų67.317%0.1734%0.344CS..  trans-114.76.1174.2-76.6100.9000114.4S39 I254 E258 K263 P266S39-W260 PolarHBondContact OG-O 3.23Å; I254-W260 HydrophobicContact CD1-CD2 4.37Å; I254-W260 HydrophobicContact CD1-CE3 4.16Å; I254-W260 HydrophobicContact CD1-CH2 3.8Å; I254-W260 HydrophobicContact CD1-CZ2 4.01Å; I254-W260 HydrophobicContact CD1-CZ3 3.88Å; I254-W260 HydrophobicContact CG1-CD2 4.17Å; I254-W260 HydrophobicContact CG1-CE3 4.46Å; I254-W260 HydrophobicContact CG1-CH2 4.13Å; I254-W260 HydrophobicContact CG1-CZ2 3.79Å; I254-W260 HydrophobicContact CG1-CZ3 4.45Å; I254-W260 HydrophobicContact CG2-CB 4.13Å; I254-W260 HydrophobicContact CG2-CD2 3.79Å; I254-W260 HydrophobicContact CG2-CE3 4.21Å; I254-W260 HydrophobicContact CG2-CG 3.75Å; E258-W260 VanDerWaalsContact O-CD1 3.26Å; E258-W260 PolarHBondContact O-N 2.75Å; W260-K263 HydrophobicContact CE3-CB 4.28Å; W260-P266 HydrophobicContact CH2-CG 4.11Å; W260-P266 HydrophobicContact CZ3-CG 4.39Å
261H97.8Very high95.5Very high30 Ų3072 Ų7214%0.13936%0.363CS..THydrogen-bonded Turntrans-70.7136.2170.7-17783.6000110.6H37 S40 H77 Q189 K247 K263H37-H261 AromaticContact CD2-CE1 3.76Å; H37-H261 AromaticContact CD2-NE2 3.59Å; H37-H261 AromaticContact NE2-NE2 3.97Å; S40-H261 PolarHBondContact OG-ND1 3.45Å; H77-H261 AromaticContact CD2-CE1 3.79Å; H77-H261 AromaticContact NE2-CE1 3.82Å; Q189-H261 WeakPolarHBondContact O-CB 3.43Å; K247-H261 PolarHBondContact NZ-ND1 2.73Å; H261-K263 PolarHBondContact O-N 2.74Å
262G96Very high95.5Very high30 Ų3074 Ų7431%0.30938%0.384SS..THydrogen-bonded Turntrans66.813.5176.600000115.6G36 H37G36-G262 CarbonylContact O-C 3.53Å; G36-G262 VanDerWaalsContact O-CA 3.29Å; G36-G262 WeakPolarHBondContact O-CA 3.38Å; H37-G262 WeakPolarHBondContact CD2-CA 3.35Å
263K97.6Very high95.7Very high99 Ų9968.8 Ų68.843%0.4336%0.362SS..  trans-109.4122.2-179.5-63.7-173-170.3170.20110.9G36 P38 N259 W260 H261G36-K263 PolarHBondContact O-N 2.9Å; P38-K263 WeakPolarHBondContact CD-O 3.2Å; P38-K263 VanDerWaalsContact CG-O 3.25Å; P38-K263 WeakPolarHBondContact CG-O 3.4Å; N259-K263 WeakPolarHBondContact O-CD 3.42Å; N259-K263 WeakPolarHBondContact O-CE 3.27Å; N259-K263 PolarHBondContact O-NZ 3.49Å; W260-K263 HydrophobicContact CE3-CB 4.28Å; H261-K263 PolarHBondContact O-N 2.74Å
264P96.8Very high96Very high31 Ų3162.9 Ų62.920%0.20133%0.33CS..PPolyproline II helixtrans-63.9157.9168.731.4-36.6000110.2
265I96.8Very high96Very high8 Ų870.5 Ų70.54%0.04136%0.363CS..PPolyproline II helixtrans-71.4131.2177.5-54-55.5000109.5I27 C31 P38 L251 I254 K269 V270 L273I27-I265 HydrophobicContact CG1-CG1 4.42Å; I27-I265 HydrophobicContact CG2-CB 4.34Å; I27-I265 HydrophobicContact CG2-CG1 3.94Å; C31-I265 PolarHBondContact SG-O 3.17Å; P38-I265 HydrophobicContact CG-CD1 4.18Å; P38-I265 HydrophobicContact CG-CG1 4.26Å; L251-I265 HydrophobicContact CD1-CD1 3.96Å; I254-I265 HydrophobicContact CD1-CD1 3.79Å; I265-K269 HydrophobicContact CG2-CB 4.18Å; I265-V270 HydrophobicContact CG2-CB 4.09Å; I265-V270 HydrophobicContact CG2-CG2 4.46Å; I265-L273 HydrophobicContact CG2-CD1 3.78Å
266P93.4Very high96Very high45 Ų4569.9 Ų69.929%0.29236%0.362SS..PPolyproline II helixtrans-57.8144.2175.4-28.337000113.1W260 D268 K269 V270W260-P266 HydrophobicContact CH2-CG 4.11Å; W260-P266 HydrophobicContact CZ3-CG 4.39Å; P266-D268 WeakPolarHBondContact CB-OD1 3.45Å; P266-D268 PolarHBondContact O-N 2.99Å; P266-K269 HydrophobicContact CG-CD 4.47Å; P266-K269 PolarHBondContact O-N 2.82Å; P266-V270 PolarHBondContact O-N 3.33Å
267K90.9Very high95.9Very high188 Ų18867.5 Ų67.582%0.81735%0.349SS*.Hα-helixtrans-59.3-31.1-177-68.5-176.3178.6-179.70113.4K269 V270K267-K269 VanDerWaalsContact C-N 3.27Å; K267-K269 PolarHBondContact O-N 3.18Å; K267-V270 WeakPolarHBondContact O-CG1 3.29Å
268D92.4Very high95.9Very high133 Ų13368.4 Ų68.471%0.71135%0.351SS*.Hα-helixtrans-72.9-17.2177.662.3-51.5000113.5P266P266-D268 WeakPolarHBondContact CB-OD1 3.45Å; P266-D268 PolarHBondContact O-N 2.99Å
269K91.8Very high95.9Very high94 Ų9468.3 Ų68.341%0.40936%0.36SS..Hα-helixtrans-108.3-23.6-178.2-61-176.8-178.5-1770113.6I265 P266 K267 D271 G272 L273I265-K269 HydrophobicContact CG2-CB 4.18Å; P266-K269 HydrophobicContact CG-CD 4.47Å; P266-K269 PolarHBondContact O-N 2.82Å; K267-K269 VanDerWaalsContact C-N 3.27Å; K267-K269 PolarHBondContact O-N 3.18Å; K269-D271 PolarHBondContact O-N 2.79Å; K269-G272 PolarHBondContact O-N 2.7Å; K269-L273 WeakPolarHBondContact O-CG 3.47Å; K269-L273 PolarHBondContact O-N 3.32Å
270V95.2Very high95.9Very high17 Ų1767.5 Ų67.510%0.10336%0.355CS..Hα-helixtrans-61.6-46.3-168.370.90000112.7I27 I265 P266 K267 G272 L273 L274I27-V270 HydrophobicContact CG2-CG2 3.68Å; I265-V270 HydrophobicContact CG2-CB 4.09Å; I265-V270 HydrophobicContact CG2-CG2 4.46Å; P266-V270 PolarHBondContact O-N 3.33Å; K267-V270 WeakPolarHBondContact O-CG1 3.29Å; V270-G272 VanDerWaalsContact C-N 3.35Å; V270-G272 PolarHBondContact O-N 2.83Å; V270-L273 PolarHBondContact O-N 3.07Å; V270-L274 HydrophobicContact CG2-CD1 3.93Å; V270-L274 HydrophobicContact CG2-CG 4.1Å; V270-L274 WeakPolarHBondContact O-CB 3.3Å; V270-L274 VanDerWaalsContact O-CG 3.3Å; V270-L274 WeakPolarHBondContact O-CG 3.22Å; V270-L274 PolarHBondContact O-N 3.1Å
271D95.6Very high95.9Very high121 Ų12166.3 Ų66.365%0.64735%0.352SS*.Hα-helixtrans-64.7-39.5-175.5-68.9-20.4000112.3K269 K275K269-D271 PolarHBondContact O-N 2.79Å; D271-K275 VanDerWaalsContact O-CB 3.32Å; D271-K275 WeakPolarHBondContact O-CB 3.33Å; D271-K275 PolarHBondContact O-N 3.41Å
272G96.3Very high95.8Very high43 Ų4371.3 Ų71.344%0.44338%0.376SS..Hα-helixtrans-62.6-46.9175.700000112K269 V270 K275 D276K269-G272 PolarHBondContact O-N 2.7Å; V270-G272 VanDerWaalsContact C-N 3.35Å; V270-G272 PolarHBondContact O-N 2.83Å; G272-K275 PolarHBondContact O-N 3.29Å; G272-D276 PolarHBondContact O-N 3.16Å
273L96.4Very high95.6Very high11 Ų1172.2 Ų72.26%0.05838%0.375CS..Hα-helixtrans-65.7-41.1178.5-69.2174.9000112.4L251 K252 I254 I265 K269 V270 D276 L277L251-L273 HydrophobicContact CD2-CD1 4.44Å; K252-L273 HydrophobicContact CB-CD2 4.14Å; I254-L273 HydrophobicContact CD1-CD1 4.11Å; I265-L273 HydrophobicContact CG2-CD1 3.78Å; K269-L273 WeakPolarHBondContact O-CG 3.47Å; K269-L273 PolarHBondContact O-N 3.32Å; V270-L273 PolarHBondContact O-N 3.07Å; L273-D276 PolarHBondContact O-N 2.85Å; L273-L277 WeakPolarHBondContact O-CG 3.48Å; L273-L277 PolarHBondContact O-N 2.9Å
274L97.6Very high94.9Very high28 Ų2870.7 Ų70.715%0.14738%0.375CS..Hα-helixtrans-64.3-41.8176.2-70.3-177.8000111.4I24 I27 K28 V270 L277 Q278I24-L274 HydrophobicContact CB-CD2 4.27Å; I24-L274 HydrophobicContact CG1-CD2 4.16Å; I24-L274 HydrophobicContact CG2-CD2 4.07Å; I27-L274 HydrophobicContact CB-CD2 4.11Å; I27-L274 HydrophobicContact CD1-CD2 4.24Å; I27-L274 HydrophobicContact CG2-CD2 3.93Å; I27-L274 HydrophobicContact CG2-CG 4.45Å; K28-L274 HydrophobicContact CG-CD1 4.03Å; K28-L274 HydrophobicContact CG-CD2 4.37Å; V270-L274 HydrophobicContact CG2-CD1 3.93Å; V270-L274 HydrophobicContact CG2-CG 4.1Å; V270-L274 WeakPolarHBondContact O-CB 3.3Å; V270-L274 VanDerWaalsContact O-CG 3.3Å; V270-L274 WeakPolarHBondContact O-CG 3.22Å; V270-L274 PolarHBondContact O-N 3.1Å; L274-L277 PolarHBondContact O-N 3.28Å; L274-Q278 VanDerWaalsContact O-CB 3.24Å; L274-Q278 WeakPolarHBondContact O-CB 3.3Å; L274-Q278 PolarHBondContact O-N 2.82Å
275K97.4Very high94.2Very high163 Ų16376.6 Ų76.671%0.70941%0.405SS*.Hα-helixtrans-63.2-42.4176-174.5179.1179.9-178.90111.8D271 G272 Q278 S279D271-K275 VanDerWaalsContact O-CB 3.32Å; D271-K275 WeakPolarHBondContact O-CB 3.33Å; D271-K275 PolarHBondContact O-N 3.41Å; G272-K275 PolarHBondContact O-N 3.29Å; K275-Q278 PolarHBondContact O-N 3.45Å; K275-S279 PolarHBondContact O-N 3.02Å
276D96.8Very high93.7Very high50 Ų5080.6 Ų80.627%0.26742%0.422SS..Hα-helixtrans-59.4-52.4175.5-78.2-29.9000111.1K252 G272 L273 Q278 S279 L280K252-D276 VanDerWaalsContact CD-OD2 3.27Å; K252-D276 WeakPolarHBondContact CD-OD2 3.22Å; K252-D276 WeakPolarHBondContact CE-OD2 3.5Å; K252-D276 IonicContact NZ-OD1 2.92Å; K252-D276 PolarHBondContact NZ-OD1 3.35Å; K252-D276 IonicContact NZ-OD2 2.75Å; K252-D276 PolarHBondContact NZ-OD2 2.95Å; G272-D276 PolarHBondContact O-N 3.16Å; L273-D276 PolarHBondContact O-N 2.85Å; D276-Q278 VanDerWaalsContact C-N 3.32Å; D276-Q278 PolarHBondContact O-N 2.96Å; D276-S279 PolarHBondContact O-N 2.89Å; D276-S279 VanDerWaalsContact O-N 3.16Å; D276-S279 PolarHBondContact O-OG 3.12Å; D276-L280 PolarHBondContact O-N 2.94Å
277L97.1Very high93.3Very high1 Ų183.7 Ų83.71%0.00544%0.44CS..Hα-helixtrans-61.5-40.2178.6-70.3170.9000112.2R23 I24 I27 L251 L273 L274 S279 L280R23-L277 HydrophobicContact CB-CD1 3.9Å; R23-L277 HydrophobicContact CB-CD2 4.47Å; I24-L277 HydrophobicContact CD1-CB 3.96Å; I24-L277 HydrophobicContact CG1-CB 3.77Å; I24-L277 HydrophobicContact CG1-CD1 4.1Å; I27-L277 HydrophobicContact CD1-CD1 3.5Å; L251-L277 HydrophobicContact CD2-CD1 4.49Å; L273-L277 WeakPolarHBondContact O-CG 3.48Å; L273-L277 PolarHBondContact O-N 2.9Å; L274-L277 PolarHBondContact O-N 3.28Å; L277-S279 VanDerWaalsContact C-N 3.28Å; L277-S279 PolarHBondContact O-N 3.49Å; L277-L280 WeakPolarHBondContact O-CB 3.4Å; L277-L280 PolarHBondContact O-N 3.4Å
278Q97.3Very high93.3Very high104 Ų10475.8 Ų75.849%0.48641%0.407SS..Hα-helixtrans-62.6-37177.3-172.965.649.900111.7I24 L274 K275 D276 L280 I281I24-Q278 HydrophobicContact CD1-CB 4.43Å; L274-Q278 VanDerWaalsContact O-CB 3.24Å; L274-Q278 WeakPolarHBondContact O-CB 3.3Å; L274-Q278 PolarHBondContact O-N 2.82Å; K275-Q278 PolarHBondContact O-N 3.45Å; D276-Q278 VanDerWaalsContact C-N 3.32Å; D276-Q278 PolarHBondContact O-N 2.96Å; Q278-L280 PolarHBondContact O-N 2.76Å; Q278-I281 PolarHBondContact O-N 2.79Å
279S97.4Very high93.2Very high89 Ų8973.9 Ų73.962%0.62240%0.403SS*.Hα-helixtrans-67.4-17.2178.3770000114K275 D276 L277K275-S279 PolarHBondContact O-N 3.02Å; D276-S279 PolarHBondContact O-N 2.89Å; D276-S279 VanDerWaalsContact O-N 3.16Å; D276-S279 PolarHBondContact O-OG 3.12Å; L277-S279 VanDerWaalsContact C-N 3.28Å; L277-S279 PolarHBondContact O-N 3.49Å
280L96.8Very high93.1Very high87 Ų8770.5 Ų70.546%0.45539%0.391SS..THydrogen-bonded Turntrans-84.4-10.7177.8-61175.6000113.2N20 D276 L277 Q278N20-L280 WeakPolarHBondContact ND2-CB 3.48Å; D276-L280 PolarHBondContact O-N 2.94Å; L277-L280 WeakPolarHBondContact O-CB 3.4Å; L277-L280 PolarHBondContact O-N 3.4Å; Q278-L280 PolarHBondContact O-N 2.76Å
281I97.3Very high93Very high20 Ų2074.6 Ų74.610%0.10341%0.409CS..  trans-81.5119.9178.5-62.5175.3000109D17 N20 K21 I24 Q278 P284D17-I281 HydrophobicContact CB-CG2 4.09Å; D17-I281 WeakPolarHBondContact OD1-CA 3.27Å; N20-I281 HydrophobicContact CB-CD1 4.45Å; N20-I281 HydrophobicContact CB-CG1 4.04Å; K21-I281 HydrophobicContact CG-CD1 3.83Å; I24-I281 HydrophobicContact CD1-CD1 4.09Å; Q278-I281 PolarHBondContact O-N 2.79Å; I281-P284 HydrophobicContact CG2-CB 3.9Å
282Q96.1Very high93.1Very high136 Ų13674.6 Ų74.664%0.63641%0.408SS*.SBendtrans-108.7-32.8-171-61.4-176.226.400114.1Q13 D17 P284Q13-Q282 HydrophobicContact CG-CB 3.97Å; Q13-Q282 HydrophobicContact CG-CG 4.5Å; D17-Q282 PolarHBondContact OD1-N 2.69Å; D17-Q282 VanDerWaalsContact OD1-N 3.09Å; D17-Q282 PolarHBondContact OD2-N 3.28Å; Q282-P284 WeakPolarHBondContact O-CD 3.28Å
283V90.5Very high93.1Very high48 Ų4873.1 Ų73.129%0.29139%0.391SS..  trans-124.159.9-177.7-67.20000110.8Q13 D17 N285 K286Q13-V283 HydrophobicContact CB-CG2 4.35Å; Q13-V283 HydrophobicContact CG-CG2 4.02Å; D17-V283 WeakPolarHBondContact OD2-CA 3.14Å; D17-V283 WeakPolarHBondContact OD2-CG2 3.26Å; D17-V283 PolarHBondContact OD2-N 2.89Å; V283-N285 PolarHBondContact O-N 3.02Å; V283-K286 HydrophobicContact CB-CB 4.13Å; V283-K286 HydrophobicContact CG2-CB 3.99Å; V283-K286 WeakPolarHBondContact O-CB 3.22Å; V283-K286 PolarHBondContact O-N 2.97Å
284P82.8Confident93.2Very high68 Ų6876.8 Ų76.844%0.44241%0.411SS..THydrogen-bonded Turntrans-59.9-24.9-168.524.1-35.4000114.8I281 Q282I281-P284 HydrophobicContact CG2-CB 3.9Å; Q282-P284 WeakPolarHBondContact O-CD 3.28Å
285N83.1Confident93.1Very high154 Ų15481.3 Ų81.382%0.82444%0.435SS*.THydrogen-bonded Turntrans-90.1-1.3-179.5-60.7-28.7000113.5V283 T287V283-N285 PolarHBondContact O-N 3.02Å; N285-T287 PolarHBondContact O-N 2.58Å
286K84.7Confident93.2Very high92 Ų9276.8 Ų76.840%0.442%0.418SS..  trans-76.7107.3176.4179.163.3175176.50108.8V283 L288V283-K286 HydrophobicContact CB-CB 4.13Å; V283-K286 HydrophobicContact CG2-CB 3.99Å; V283-K286 WeakPolarHBondContact O-CB 3.22Å; V283-K286 PolarHBondContact O-N 2.97Å; K286-L288 HydrophobicContact CG-CD2 4.29Å
287T86.3Confident93.2Very high110 Ų11074.8 Ų74.868%0.67541%0.409SS*.  trans-81.1127.8168.7-47.70000109.4N285N285-T287 PolarHBondContact O-N 2.58Å
288L91.5Very high93Very high22 Ų2277.9 Ų77.912%0.11544%0.435CS..  trans-108.3124.7165.5-62.4178.9000106.8T11 L15 I18 F53 K286T11-L288 HydrophobicContact CG2-CD2 4.23Å; L15-L288 HydrophobicContact CD2-CD1 3.68Å; L15-L288 HydrophobicContact CG-CD1 3.78Å; I18-L288 HydrophobicContact CD1-CB 3.98Å; I18-L288 HydrophobicContact CD1-CD1 3.93Å; I18-L288 HydrophobicContact CD1-CG 4.25Å; F53-L288 HydrophobicContact CB-CB 4.02Å; F53-L288 WeakPolarHBondContact CD1-O 3.3Å; K286-L288 HydrophobicContact CG-CD2 4.29Å
289C88.8Confident92.8Very high94 Ų9477.7 Ų77.764%0.63544%0.443SS*.  trans-108144.1177.1-61.40000108.8
290P89.6Confident92.6Very high23 Ų2375 Ų7515%0.14943%0.426CS..PPolyproline II helixtrans-60.9147.2170.629.3-36.4000110.1Y58Y58-P290 HydrophobicContact CD1-CB 3.76Å; Y58-P290 HydrophobicContact CD1-CG 4.38Å; Y58-P290 HydrophobicContact CD2-CB 4.49Å; Y58-P290 HydrophobicContact CD2-CG 4.26Å; Y58-P290 HydrophobicContact CE1-CB 3.35Å; Y58-P290 HydrophobicContact CE1-CG 3.91Å; Y58-P290 HydrophobicContact CE2-CB 4.15Å; Y58-P290 HydrophobicContact CE2-CG 3.76Å; Y58-P290 HydrophobicContact CG-CB 4.31Å
291E93.4Very high92.5Very high102 Ų10275 Ų7548%0.47743%0.426SS..BIsolated β-bridgetrans-69.8149.2169.7-67.1-174.7177.800109.8R57 Y58R57-E291 CarbonylContact C-O 3.55Å; R57-E291 WeakPolarHBondContact CA-O 3.48Å; R57-E291 HydrophobicContact CG-CB 4.22Å; R57-E291 IonicContact CZ-OE2 2.72Å; R57-E291 IonicContact NE-OE2 3.02Å; R57-E291 IonicContact NH1-OE2 2.78Å; R57-E291 PolarHBondContact NH1-OE2 3.37Å; R57-E291 IonicContact NH2-OE2 3.94Å; R57-E291 PolarHBondContact NH2-OE2 2.94Å; Y58-E291 PolarHBondContact N-O 2.8Å
292L97.6Very high92.4Very high121 Ų12180.3 Ų80.363%0.63445%0.454SS*.PPolyproline II helixtrans-73.2146.5176.3-65.5176.9000111R57 K59R57-L292 PolarHBondContact NH1-O 3.41Å; K59-L292 HydrophobicContact CG-CD2 4.23Å
293P97.7Very high92.4Very high12 Ų1276.5 Ų76.58%0.07844%0.442CS..PPolyproline II helixtrans-72.3161.7172.432.1-34.8000110.9R57 K59 C67R57-P293 HydrophobicContact CB-CB 4.16Å; K59-P293 HydrophobicContact CG-CG 4.2Å; C67-P293 HydrophobicContact CB-CB 4.09Å; C67-P293 HydrophobicContact CB-CG 4.08Å; C67-P293 WeakPolarHBondContact O-CB 3.45Å
294N97.3Very high92.6Very high89 Ų8979.4 Ų79.448%0.47646%0.463SS..PPolyproline II helixtrans-73136.9166.9-59.5-42.3000108.8C67 S146 D296C67-N294 VanDerWaalsContact CB-O 3.29Å; C67-N294 WeakPolarHBondContact CB-O 3.22Å; S146-N294 PolarHBondContact OG-ND2 3.02Å; N294-D296 VanDerWaalsContact C-N 3.25Å; N294-D296 PolarHBondContact O-N 3.45Å
295D96.3Very high93.3Very high122 Ų12276.5 Ų76.565%0.65244%0.443SS*.SBendtrans-81.371.2175.8-70.9-45.8000110.9K59K59-D295 IonicContact NZ-OD1 2.8Å; K59-D295 PolarHBondContact NZ-OD1 2.82Å; K59-D295 IonicContact NZ-OD2 2.71Å
296D98Very high93.8Very high68 Ų6872.6 Ų72.636%0.36443%0.428SS..  trans-121.63-174.165.67.2000115.2A145 S146 N294A145-D296 WeakPolarHBondContact CB-OD1 3.24Å; S146-D296 WeakPolarHBondContact CB-OD2 3.24Å; S146-D296 PolarHBondContact N-OD1 2.92Å; S146-D296 PolarHBondContact N-OD2 3.5Å; S146-D296 PolarHBondContact OG-OD2 3.39Å; N294-D296 VanDerWaalsContact C-N 3.25Å; N294-D296 PolarHBondContact O-N 3.45Å
297A97Very high94.3Very high8 Ų868.8 Ų68.87%0.06641%0.412CS..SBendtrans-104.3124.2170.200000111.2Q66 A145Q66-A297 HydrophobicContact CB-CB 4.3Å; Q66-A297 HydrophobicContact CG-CB 3.8Å; Q66-A297 WeakPolarHBondContact CG-O 3.2Å; Q66-A297 PolarHBondContact NE2-O 3.23Å; Q66-A297 WeakPolarHBondContact O-CB 3.31Å; A145-A297 HydrophobicContact CB-CB 3.83Å
298A94Very high94.7Very high67 Ų6766.5 Ų66.555%0.55440%0.399SS*.PPolyproline II helixtrans-65.3148.1174.900000111.4R385A298-R385 VanDerWaalsContact O-CZ 3.32Å; A298-R385 PolarHBondContact O-NH1 3.32Å; A298-R385 PolarHBondContact O-NH2 3.36Å
299P93.3Very high94.8Very high100 Ų10069.4 Ų69.465%0.64942%0.417SS*.PPolyproline II helixtrans-53.2150.6169.6-25.234.8000112.2
300A93Very high94.9Very high33 Ų3368.8 Ų68.827%0.27341%0.412SS..PPolyproline II helixtrans-64.3136.7176.500000110.8L302 D384A300-L302 HydrophobicContact CB-CD2 4.31Å; A300-L302 PolarHBondContact O-N 3.48Å; A300-D384 HydrophobicContact CB-CB 4.09Å; A300-D384 WeakPolarHBondContact CB-O 3.24Å
301D93.6Very high95Very high85 Ų8567.8 Ų67.846%0.45541%0.406SS..  trans-81.1112.3173.7164.222.3000109.7S303 K338D301-S303 VanDerWaalsContact CG-OG 3.26Å; D301-S303 WeakPolarHBondContact OD1-CB 3.32Å; D301-S303 PolarHBondContact OD1-N 2.81Å; D301-S303 PolarHBondContact OD1-OG 2.87Å; D301-S303 PolarHBondContact OD2-OG 3.27Å; D301-S303 VanDerWaalsContact OD2-OG 3.13Å; D301-K338 HydrophobicContact CB-CD 3.95Å; D301-K338 WeakPolarHBondContact O-CD 3.39Å; D301-K338 WeakPolarHBondContact O-CE 3.34Å; D301-K338 PolarHBondContact O-NZ 3.48Å; D301-K338 IonicContact OD1-NZ 2.69Å; D301-K338 WeakPolarHBondContact OD2-CE 3.43Å; D301-K338 IonicContact OD2-NZ 2.87Å
302L95.2Very high94.9Very high132 Ų13267.1 Ų67.169%0.69142%0.418SS*.  trans-95.29.6-177.2-55.9-179.5000113.9A300 D384A300-L302 HydrophobicContact CB-CD2 4.31Å; A300-L302 PolarHBondContact O-N 3.48Å; L302-D384 HydrophobicContact CD2-CB 4.03Å
303S96.1Very high94.8Very high56 Ų5662.7 Ų62.739%0.39239%0.393SS..PPolyproline II helixtrans-61.5144.8179.659.60000112.7D301 K338D301-S303 VanDerWaalsContact CG-OG 3.26Å; D301-S303 WeakPolarHBondContact OD1-CB 3.32Å; D301-S303 PolarHBondContact OD1-N 2.81Å; D301-S303 PolarHBondContact OD1-OG 2.87Å; D301-S303 PolarHBondContact OD2-OG 3.27Å; D301-S303 VanDerWaalsContact OD2-OG 3.13Å; S303-K338 PolarHBondContact O-NZ 3.5Å
304P95.3Very high94.7Very high110 Ų11069.5 Ų69.571%0.71442%0.421SS*.PPolyproline II helixtrans-59.1146.8173.1-23.534000112.1N467P304-N467 WeakPolarHBondContact CA-OD1 3.24Å
305I96.9Very high94.7Very high7 Ų772 Ų724%0.03643%0.428CS..PPolyproline II helixtrans-98.1134.6176.6-57.8178000108.3L332 K338 V339 V387 A466 N467I305-L332 HydrophobicContact CG2-CD1 3.61Å; I305-L332 HydrophobicContact CG2-CD2 4.03Å; I305-L332 HydrophobicContact CG2-CG 3.66Å; I305-K338 HydrophobicContact CD1-CB 4.43Å; I305-V339 HydrophobicContact CD1-CG2 4.09Å; I305-V339 HydrophobicContact CG2-CG2 4.25Å; I305-V387 HydrophobicContact CD1-CB 3.98Å; I305-V387 HydrophobicContact CD1-CG1 4.2Å; I305-V387 HydrophobicContact CD1-CG2 3.63Å; I305-A466 HydrophobicContact CB-CB 4.26Å; I305-A466 HydrophobicContact CD1-CB 4.32Å; I305-A466 HydrophobicContact CG2-CB 4.31Å; I305-N467 PolarHBondContact N-OD1 2.82Å; I305-N467 PolarHBondContact O-ND2 3.32Å; I305-N467 PolarHBondContact O-OD1 3.5Å
306S95.4Very high94.6Very high71 Ų7168.7 Ų68.750%0.49742%0.422SS..  trans-137.6157.1175.451.90000111E463S306-E463 WeakPolarHBondContact CA-OE1 3.17Å
307L94.9Very high94.6Very high13 Ų1369 Ų697%0.06842%0.424CS..  trans-66.3138.5169.1-70.6169.1000109.2T309 R331 L332 E459 E463L307-T309 PolarHBondContact O-N 3.36Å; L307-R331 HydrophobicContact CD2-CB 4.14Å; L307-L332 HydrophobicContact CD2-CB 4.33Å; L307-L332 HydrophobicContact CD2-CD1 3.95Å; L307-L332 HydrophobicContact CG-CD1 4.23Å; L307-E459 HydrophobicContact CD1-CB 4.04Å; L307-E463 HydrophobicContact CD1-CB 4.13Å; L307-E463 HydrophobicContact CG-CB 4.12Å; L307-E463 HydrophobicContact CG-CG 4.34Å; L307-E463 PolarHBondContact N-OE1 2.85Å
308P94.5Very high94.6Very high61 Ų6176.3 Ų76.340%0.39645%0.454SS..SBendtrans-65.6-22.5-177.825.8-34.6000113.1R331P308-R331 WeakPolarHBondContact CD-O 3.44Å
309T93.7Very high94.9Very high83 Ų8374.5 Ų74.551%0.50944%0.435SS..SBendtrans-149.8157.2178.446.20000109.4L307 R331L307-T309 PolarHBondContact O-N 3.36Å; T309-R331 PolarHBondContact O-NH2 3.1Å; T309-R331 PolarHBondContact OG1-NH2 3.38Å
310P91.1Very high95.1Very high82 Ų8270 Ų7053%0.53241%0.406SS..  trans-58.2157.9171.7-24.734.9000113.1A312 R331P310-A312 PolarHBondContact O-N 2.64Å; P310-R331 PolarHBondContact O-NH2 3.46Å
311P91.1Very high95.4Very high2 Ų268.5 Ų68.51%0.01339%0.394CS..  trans-53.4137171.5-24.833.2000112Y313 V456 E459 P487P311-Y313 HydrophobicContact CB-CD2 3.82Å; P311-Y313 HydrophobicContact CB-CE2 3.98Å; P311-V456 HydrophobicContact CB-CG2 4.33Å; P311-V456 HydrophobicContact CG-CG1 4.39Å; P311-E459 VanDerWaalsContact CA-OE2 3.29Å; P311-E459 WeakPolarHBondContact CA-OE2 3.45Å; P311-E459 WeakPolarHBondContact CB-OE2 3.36Å; P311-E459 HydrophobicContact CG-CB 4.04Å; P311-E459 WeakPolarHBondContact CG-OE2 3.48Å; P311-P487 WeakPolarHBondContact O-CB 3.23Å; P311-P487 WeakPolarHBondContact O-CG 3.39Å
312A92.1Very high95.6Very high88 Ų8866.3 Ų66.373%0.72738%0.379SS*.  trans-110.140.8-173.300000113.1P310P310-A312 PolarHBondContact O-N 2.64Å
313Y95.3Very high95.8Very high27 Ų2763.5 Ų63.511%0.10636%0.362CS..PPolyproline II helixtrans-97.2146.6-178.9-54.8-71.5000112P311 M319 A455 V456 E459 V483 P487P311-Y313 HydrophobicContact CB-CD2 3.82Å; P311-Y313 HydrophobicContact CB-CE2 3.98Å; Y313-M319 HydrophobicContact CD1-SD 4.39Å; Y313-M319 HydrophobicContact CE1-CE 4.3Å; Y313-M319 HydrophobicContact CE1-SD 3.53Å; Y313-M319 VanDerWaalsContact CE1-SD 3.53Å; Y313-A455 HydrophobicContact CD1-CB 3.94Å; Y313-A455 HydrophobicContact CD2-CB 3.8Å; Y313-A455 HydrophobicContact CE1-CB 3.86Å; Y313-A455 HydrophobicContact CE2-CB 3.73Å; Y313-A455 HydrophobicContact CG-CB 3.92Å; Y313-V456 HydrophobicContact CD2-CG2 3.84Å; Y313-V456 HydrophobicContact CG-CG2 4.44Å; Y313-E459 HydrophobicContact CE2-CG 3.87Å; Y313-E459 VanDerWaalsContact CE2-OE1 3.27Å; Y313-E459 WeakPolarHBondContact CE2-OE1 3.42Å; Y313-E459 VanDerWaalsContact CZ-OE1 3.29Å; Y313-E459 PolarHBondContact OH-OE1 2.89Å; Y313-V483 HydrophobicContact CG-CG2 4.44Å; Y313-P487 WeakPolarHBondContact O-CG 3.39Å
314K95.2Very high96Very high156 Ų15660.9 Ų60.968%0.67834%0.344SS*.PPolyproline II helixtrans-99.4141.9172.9-56.9176.2-176.71750109.9G316 D317 V483K314-G316 PolarHBondContact O-N 3.44Å; K314-D317 WeakPolarHBondContact CB-OD2 3.37Å; K314-D317 PolarHBondContact N-OD2 2.69Å; K314-D317 VanDerWaalsContact O-CB 3.26Å; K314-D317 WeakPolarHBondContact O-CB 3.33Å; K314-D317 PolarHBondContact O-N 2.77Å; K314-V483 WeakPolarHBondContact O-CB 3.45Å
315K96.1Very high96.1Very high141 Ų14155.7 Ų55.761%0.61331%0.31SS*.THydrogen-bonded Turntrans-55.4132.2173.7-73.5-173.7177.4-172.30110.1V483 I484K315-V483 WeakPolarHBondContact CA-O 3.32Å; K315-I484 WeakPolarHBondContact CE-O 3.49Å
316G95.8Very high96.2Very high52 Ų5255.3 Ų55.354%0.53631%0.308SS..THydrogen-bonded Turntrans89.9-15.3-176.200000115.4K314 V483K314-G316 PolarHBondContact O-N 3.44Å; G316-V483 PolarHBondContact N-O 3.41Å
317D97.1Very high96.4Very high74 Ų7453.9 Ų53.940%0.39630%0.296SS..  trans-57.2147.2167.9-71-18.5000109.4K314 A482 V483K314-D317 WeakPolarHBondContact CB-OD2 3.37Å; K314-D317 PolarHBondContact N-OD2 2.69Å; K314-D317 VanDerWaalsContact O-CB 3.26Å; K314-D317 WeakPolarHBondContact O-CB 3.33Å; K314-D317 PolarHBondContact O-N 2.77Å; D317-A482 CarbonylContact O-C 3.49Å; D317-A482 WeakPolarHBondContact O-CA 3.33Å; D317-V483 HydrophobicContact CB-CG2 4.22Å; D317-V483 WeakPolarHBondContact O-CG2 3.34Å; D317-V483 PolarHBondContact O-N 2.87Å
318K98.1Very high96.6Very high163 Ų16353.2 Ų53.271%0.70929%0.293SS*.EExtended strand (participates in β ladder)trans-108.9127178.4-68.7-168.9177.3-171.90111.2A480 T481K318-A480 HydrophobicContact CB-CB 4.32Å; K318-T481 WeakPolarHBondContact CA-O 3.39Å
319M98.4Very high96.8Very high29 Ų2950.3 Ų50.314%0.14327%0.274CS..EExtended strand (participates in β ladder)trans-151.4144.2175.6-174.7175.9-123.100110.3Y313 Q323 A324 V327 A455 T481Y313-M319 HydrophobicContact CD1-SD 4.39Å; Y313-M319 HydrophobicContact CE1-CE 4.3Å; Y313-M319 HydrophobicContact CE1-SD 3.53Å; Y313-M319 VanDerWaalsContact CE1-SD 3.53Å; M319-Q323 HydrophobicContact CE-CB 4.41Å; M319-Q323 HydrophobicContact CE-CG 3.83Å; M319-Q323 HydrophobicContact CG-CB 4.2Å; M319-A324 HydrophobicContact CG-CB 4.48Å; M319-A324 HydrophobicContact SD-CB 3.89Å; M319-V327 HydrophobicContact CE-CG2 4.17Å; M319-A455 HydrophobicContact CB-CB 4.23Å; M319-A455 HydrophobicContact CG-CB 4.46Å; M319-A455 HydrophobicContact SD-CB 3.94Å; M319-T481 PolarHBondContact N-O 3.27Å; M319-T481 PolarHBondContact O-N 2.88Å
320A98.8Very high97Very high5 Ų547.2 Ų47.24%0.04126%0.256CS..EExtended strand (participates in β ladder)trans-78.3139.8172.900000110.1R322 Q323 A324 R478 P479A320-R322 HydrophobicContact CB-CG 3.95Å; A320-R322 PolarHBondContact O-N 3.34Å; A320-Q323 HydrophobicContact CB-CB 4.44Å; A320-Q323 WeakPolarHBondContact O-CA 3.4Å; A320-Q323 WeakPolarHBondContact O-CB 3.37Å; A320-Q323 PolarHBondContact O-N 2.99Å; A320-A324 PolarHBondContact O-N 3.43Å; A320-R478 WeakPolarHBondContact CB-O 3.29Å; A320-P479 WeakPolarHBondContact CA-O 3.42Å; A320-P479 WeakPolarHBondContact CB-O 3.39Å
321T98.9Very high97.4Very high2 Ų245 Ų451%0.01224%0.238CC..Hα-helixtrans-63.1-29.8-179.955.80000112.1Q323 A324 Y325 T458 S477T321-Q323 VanDerWaalsContact C-N 3.29Å; T321-Q323 PolarHBondContact O-N 3.29Å; T321-A324 PolarHBondContact O-N 3.15Å; T321-Y325 PolarHBondContact O-N 2.79Å; T321-T458 VanDerWaalsContact CB-OG1 3.26Å; T321-T458 WeakPolarHBondContact CB-OG1 3.3Å; T321-T458 WeakPolarHBondContact CG2-OG1 3.37Å; T321-T458 WeakPolarHBondContact O-CG2 3.48Å; T321-S477 PolarHBondContact OG1-N 3.4Å
322R98.9Very high97.7Very high39 Ų3945 Ų4515%0.14724%0.237CC..Hα-helixtrans-61-36170.664.8-179177.7156.79.1113A320 G326 S349 T350 F351 H420 S477 R478A320-R322 HydrophobicContact CB-CG 3.95Å; A320-R322 PolarHBondContact O-N 3.34Å; R322-G326 PolarHBondContact O-N 2.95Å; R322-S349 WeakPolarHBondContact CD-O 3.35Å; R322-T350 VanDerWaalsContact O-O 3.11Å; R322-F351 HydrophobicContact CB-CD2 4.31Å; R322-F351 HydrophobicContact CG-CD2 3.89Å; R322-F351 HydrophobicContact CG-CE2 3.75Å; R322-H420 PolarHBondContact NH1-CE1 3.12Å; R322-H420 PolarHBondContact NH1-NE2 3.09Å; R322-S477 WeakPolarHBondContact CG-O 3.43Å; R322-S477 PolarHBondContact N-O 3.02Å; R322-R478 PolarHBondContact NE-O 3Å; R322-R478 PolarHBondContact NH2-O 3.39Å
323Q98.9Very high98Very high73 Ų7340.9 Ų40.934%0.34120%0.203SC..Hα-helixtrans-75.1-41.4177.7-169.3-171.8-9.700110.8M319 A320 T321 Y325 G326 V327 F351M319-Q323 HydrophobicContact CE-CB 4.41Å; M319-Q323 HydrophobicContact CE-CG 3.83Å; M319-Q323 HydrophobicContact CG-CB 4.2Å; A320-Q323 HydrophobicContact CB-CB 4.44Å; A320-Q323 WeakPolarHBondContact O-CA 3.4Å; A320-Q323 WeakPolarHBondContact O-CB 3.37Å; A320-Q323 PolarHBondContact O-N 2.99Å; T321-Q323 VanDerWaalsContact C-N 3.29Å; T321-Q323 PolarHBondContact O-N 3.29Å; Q323-Y325 PolarHBondContact O-N 3.47Å; Q323-G326 PolarHBondContact O-N 3.18Å; Q323-V327 PolarHBondContact O-N 3.04Å; Q323-V327 VanDerWaalsContact O-N 3.14Å; Q323-F351 HydrophobicContact CB-CD1 4.29Å; Q323-F351 HydrophobicContact CB-CD2 4Å; Q323-F351 HydrophobicContact CB-CE1 4.25Å; Q323-F351 HydrophobicContact CB-CE2 3.98Å; Q323-F351 HydrophobicContact CB-CG 4.16Å; Q323-F351 HydrophobicContact CB-CZ 4.09Å; Q323-F351 HydrophobicContact CG-CD1 3.85Å; Q323-F351 HydrophobicContact CG-CD2 4.46Å; Q323-F351 HydrophobicContact CG-CE1 3.8Å; Q323-F351 HydrophobicContact CG-CE2 4.43Å; Q323-F351 HydrophobicContact CG-CG 4.17Å; Q323-F351 HydrophobicContact CG-CZ 4.1Å
324A98.8Very high98Very high0 Ų046.5 Ų46.50%023%0.231CC..Hα-helixtrans-59.7-36.217400000111.7M319 A320 T321 V327 A328 A455 T458M319-A324 HydrophobicContact CG-CB 4.48Å; M319-A324 HydrophobicContact SD-CB 3.89Å; A320-A324 PolarHBondContact O-N 3.43Å; T321-A324 PolarHBondContact O-N 3.15Å; A324-V327 PolarHBondContact O-N 3.38Å; A324-A328 VanDerWaalsContact O-CB 3.3Å; A324-A328 WeakPolarHBondContact O-CB 2.92Å; A324-A328 PolarHBondContact O-N 3.28Å; A324-A455 HydrophobicContact CB-CB 3.8Å; A324-T458 HydrophobicContact CB-CG2 3.97Å
325Y98.9Very high98Very high1 Ų141.2 Ų41.20%0.00422%0.221CC..Hα-helixtrans-58.8-49.7172.4157-111.7000112.1T321 Q323 V327 A328 L329 T350 F389 S391 V417 V462T321-Y325 PolarHBondContact O-N 2.79Å; Q323-Y325 PolarHBondContact O-N 3.47Å; Y325-V327 VanDerWaalsContact C-N 3.29Å; Y325-V327 PolarHBondContact O-N 3.43Å; Y325-A328 WeakPolarHBondContact O-CB 3.37Å; Y325-A328 PolarHBondContact O-N 3.47Å; Y325-L329 HydrophobicContact CD2-CB 4.44Å; Y325-L329 HydrophobicContact CE2-CB 4.07Å; Y325-L329 HydrophobicContact CE2-CD1 4.46Å; Y325-L329 HydrophobicContact CE2-CD2 3.93Å; Y325-L329 HydrophobicContact CE2-CG 4.38Å; Y325-L329 WeakPolarHBondContact O-CB 3.13Å; Y325-L329 PolarHBondContact O-N 3.46Å; Y325-L329 WeakPolarHBondContact OH-CD2 3.3Å; Y325-T350 VanDerWaalsContact CD1-O 3.27Å; Y325-T350 WeakPolarHBondContact CD1-O 3.43Å; Y325-F389 HydrophobicContact CE2-CD1 4.37Å; Y325-S391 WeakPolarHBondContact OH-CB 3.06Å; Y325-S391 PolarHBondContact OH-OG 3.36Å; Y325-V417 HydrophobicContact CD1-CG1 3.76Å; Y325-V417 HydrophobicContact CD2-CB 4.29Å; Y325-V417 HydrophobicContact CD2-CG1 3.74Å; Y325-V417 HydrophobicContact CD2-CG2 4Å; Y325-V417 HydrophobicContact CE1-CB 4.1Å; Y325-V417 HydrophobicContact CE1-CG1 3.8Å; Y325-V417 HydrophobicContact CE2-CB 3.84Å; Y325-V417 HydrophobicContact CE2-CG1 3.81Å; Y325-V417 HydrophobicContact CE2-CG2 3.45Å; Y325-V417 VanDerWaalsContact CE2-CG2 3.45Å; Y325-V417 HydrophobicContact CG-CG1 3.71Å; Y325-V462 HydrophobicContact CD2-CG2 3.81Å
326G98.9Very high98.1Very high0 Ų035 Ų350%020%0.195CC..Hα-helixtrans-58.6-40.6177.800000112.8R322 Q323 A330 F351R322-G326 PolarHBondContact O-N 2.95Å; Q323-G326 PolarHBondContact O-N 3.18Å; G326-A330 WeakPolarHBondContact O-CB 3.48Å; G326-A330 PolarHBondContact O-N 2.89Å; G326-A330 VanDerWaalsContact O-N 3.15Å; G326-F351 VanDerWaalsContact CA-O 3.27Å; G326-F351 WeakPolarHBondContact CA-O 3.22Å
327V98.7Very high98.1Very high40 Ų4041.6 Ų41.624%0.24221%0.209CC..Hα-helixtrans-64.2-49.4174.6174.40000111M319 Q323 A324 Y325 L329 A330 R331 L354M319-V327 HydrophobicContact CE-CG2 4.17Å; Q323-V327 PolarHBondContact O-N 3.04Å; Q323-V327 VanDerWaalsContact O-N 3.14Å; A324-V327 PolarHBondContact O-N 3.38Å; Y325-V327 VanDerWaalsContact C-N 3.29Å; Y325-V327 PolarHBondContact O-N 3.43Å; V327-L329 PolarHBondContact O-N 3.06Å; V327-A330 PolarHBondContact O-N 3.36Å; V327-R331 VanDerWaalsContact O-CG 3.31Å; V327-R331 WeakPolarHBondContact O-CG 3.48Å; V327-R331 PolarHBondContact O-N 2.89Å; V327-L354 HydrophobicContact CG2-CD1 3.9Å
328A98.8Very high98.1Very high0 Ų039.3 Ų39.30%020%0.195CC..Hα-helixtrans-57.4-48.7179.300000111.4A324 Y325 A330 R331 L332 E459 V462A324-A328 VanDerWaalsContact O-CB 3.3Å; A324-A328 WeakPolarHBondContact O-CB 2.92Å; A324-A328 PolarHBondContact O-N 3.28Å; Y325-A328 WeakPolarHBondContact O-CB 3.37Å; Y325-A328 PolarHBondContact O-N 3.47Å; A328-A330 PolarHBondContact O-N 3.09Å; A328-R331 PolarHBondContact O-N 3.27Å; A328-L332 WeakPolarHBondContact O-CB 3.38Å; A328-L332 PolarHBondContact O-N 2.86Å; A328-E459 HydrophobicContact CB-CB 4.13Å; A328-E459 HydrophobicContact CB-CG 3.83Å; A328-V462 HydrophobicContact CB-CB 3.82Å; A328-V462 HydrophobicContact CB-CG1 3.9Å; A328-V462 HydrophobicContact CB-CG2 3.85Å
329L98.9Very high98.1Very high0 Ų031.6 Ų31.60%016%0.162CC..Hα-helixtrans-63.4-45-177.2-173.165.9000111Y325 V327 R331 L332 G333 V339 A341 F355 F389Y325-L329 HydrophobicContact CD2-CB 4.44Å; Y325-L329 HydrophobicContact CE2-CB 4.07Å; Y325-L329 HydrophobicContact CE2-CD1 4.46Å; Y325-L329 HydrophobicContact CE2-CD2 3.93Å; Y325-L329 HydrophobicContact CE2-CG 4.38Å; Y325-L329 WeakPolarHBondContact O-CB 3.13Å; Y325-L329 PolarHBondContact O-N 3.46Å; Y325-L329 WeakPolarHBondContact OH-CD2 3.3Å; V327-L329 PolarHBondContact O-N 3.06Å; L329-R331 VanDerWaalsContact C-N 3.32Å; L329-R331 PolarHBondContact O-N 3.05Å; L329-L332 PolarHBondContact O-N 3.37Å; L329-G333 PolarHBondContact O-N 3.12Å; L329-V339 HydrophobicContact CD1-CG1 3.86Å; L329-A341 HydrophobicContact CD2-CB 3.8Å; L329-F355 HydrophobicContact CD1-CD2 4.48Å; L329-F355 HydrophobicContact CD2-CB 3.93Å; L329-F355 HydrophobicContact CD2-CD2 4.22Å; L329-F355 HydrophobicContact CD2-CG 4.19Å; L329-F355 HydrophobicContact CG-CB 4.13Å; L329-F355 HydrophobicContact CG-CD2 3.68Å; L329-F355 HydrophobicContact CG-CE2 4.4Å; L329-F355 HydrophobicContact CG-CG 4.14Å; L329-F355 WeakPolarHBondContact O-CD2 3.48Å; L329-F389 HydrophobicContact CD1-CB 3.74Å; L329-F389 HydrophobicContact CD1-CD1 3.9Å; L329-F389 HydrophobicContact CD1-CD2 3.66Å; L329-F389 HydrophobicContact CD1-CE1 4.44Å; L329-F389 HydrophobicContact CD1-CE2 4.22Å; L329-F389 HydrophobicContact CD1-CG 3.48Å; L329-F389 VanDerWaalsContact CD1-CG 3.48Å; L329-F389 HydrophobicContact CD2-CB 4.35Å
330A98.8Very high98.2Very high17 Ų1730.3 Ų30.314%0.1416%0.156CC..Hα-helixtrans-60.6-41.2176.600000112.1G326 V327 A328 G333 Q334 L354 A358 H359G326-A330 WeakPolarHBondContact O-CB 3.48Å; G326-A330 PolarHBondContact O-N 2.89Å; G326-A330 VanDerWaalsContact O-N 3.15Å; V327-A330 PolarHBondContact O-N 3.36Å; A328-A330 PolarHBondContact O-N 3.09Å; A330-G333 PolarHBondContact O-N 3.26Å; A330-Q334 PolarHBondContact O-N 3.41Å; A330-Q334 VanDerWaalsContact O-N 3.17Å; A330-L354 HydrophobicContact CB-CB 4.46Å; A330-A358 HydrophobicContact CB-CB 4.38Å; A330-H359 PolarHBondContact O-NE2 3.39Å
331R98.2Very high98.2Very high37 Ų3730.1 Ų30.114%0.1415%0.154CC..Hα-helixtrans-68.3-42.1176-69.9173.468.5-168.7-2112.1L307 P308 T309 P310 V327 A328 L329 G333 Q334 G335 E459L307-R331 HydrophobicContact CD2-CB 4.14Å; P308-R331 WeakPolarHBondContact CD-O 3.44Å; T309-R331 PolarHBondContact O-NH2 3.1Å; T309-R331 PolarHBondContact OG1-NH2 3.38Å; P310-R331 PolarHBondContact O-NH2 3.46Å; V327-R331 VanDerWaalsContact O-CG 3.31Å; V327-R331 WeakPolarHBondContact O-CG 3.48Å; V327-R331 PolarHBondContact O-N 2.89Å; A328-R331 PolarHBondContact O-N 3.27Å; L329-R331 VanDerWaalsContact C-N 3.32Å; L329-R331 PolarHBondContact O-N 3.05Å; R331-G333 VanDerWaalsContact C-N 3.27Å; R331-G333 PolarHBondContact O-N 3.07Å; R331-Q334 WeakPolarHBondContact O-CA 3.35Å; R331-Q334 VanDerWaalsContact O-CB 3.27Å; R331-Q334 WeakPolarHBondContact O-CB 3.22Å; R331-Q334 PolarHBondContact O-N 2.77Å; R331-G335 PolarHBondContact O-N 2.81Å; R331-G335 VanDerWaalsContact O-N 3.15Å; R331-E459 IonicContact CZ-OE1 3.98Å; R331-E459 IonicContact CZ-OE2 3.53Å; R331-E459 IonicContact NH1-OE1 2.84Å; R331-E459 PolarHBondContact NH1-OE1 2.79Å; R331-E459 IonicContact NH1-OE2 2.63Å; R331-E459 PolarHBondContact NH1-OE2 2.98Å
332L98.1Very high98.2Very high0 Ų030 Ų300%015%0.153CC..Hα-helixtrans-62.1-39.2175.6-159.176.7000111I305 L307 A328 L329 Q334 G335 S336 V339 F389 V462 A466I305-L332 HydrophobicContact CG2-CD1 3.61Å; I305-L332 HydrophobicContact CG2-CD2 4.03Å; I305-L332 HydrophobicContact CG2-CG 3.66Å; L307-L332 HydrophobicContact CD2-CB 4.33Å; L307-L332 HydrophobicContact CD2-CD1 3.95Å; L307-L332 HydrophobicContact CG-CD1 4.23Å; A328-L332 WeakPolarHBondContact O-CB 3.38Å; A328-L332 PolarHBondContact O-N 2.86Å; L329-L332 PolarHBondContact O-N 3.37Å; L332-Q334 VanDerWaalsContact C-N 3.26Å; L332-Q334 PolarHBondContact O-N 2.71Å; L332-G335 PolarHBondContact O-N 2.9Å; L332-G335 VanDerWaalsContact O-N 3.08Å; L332-S336 PolarHBondContact O-N 3.23Å; L332-V339 HydrophobicContact CD2-CG1 4.49Å; L332-V339 HydrophobicContact CD2-CG2 3.89Å; L332-V339 HydrophobicContact CG-CG2 4.03Å; L332-F389 HydrophobicContact CD2-CE2 4.08Å; L332-F389 HydrophobicContact CD2-CZ 4.11Å; L332-V462 HydrophobicContact CD2-CG1 3.99Å; L332-A466 HydrophobicContact CD2-CB 3.65Å
333G98.1Very high98.2Very high2 Ų228.1 Ų28.12%0.02115%0.146CC..Hα-helixtrans-60.7-31.9171.400000113.5L329 A330 R331 S336 R362L329-G333 PolarHBondContact O-N 3.12Å; A330-G333 PolarHBondContact O-N 3.26Å; R331-G333 VanDerWaalsContact C-N 3.27Å; R331-G333 PolarHBondContact O-N 3.07Å; G333-S336 VanDerWaalsContact O-O 3.08Å; G333-R362 PolarHBondContact O-NH1 3.31Å; G333-R362 PolarHBondContact O-NH2 2.93Å
334Q96.8Very high98.2Very high146 Ų14624.7 Ų24.768%0.68213%0.13SC*.Hα-helixtrans-69.5-37172.9-173.5-178.35.900111.5A330 R331 L332 H359A330-Q334 PolarHBondContact O-N 3.41Å; A330-Q334 VanDerWaalsContact O-N 3.17Å; R331-Q334 WeakPolarHBondContact O-CA 3.35Å; R331-Q334 VanDerWaalsContact O-CB 3.27Å; R331-Q334 WeakPolarHBondContact O-CB 3.22Å; R331-Q334 PolarHBondContact O-N 2.77Å; L332-Q334 VanDerWaalsContact C-N 3.26Å; L332-Q334 PolarHBondContact O-N 2.71Å; Q334-H359 PolarHBondContact N-NE2 3.31Å
335G94.8Very high98.2Very high45 Ų4528.5 Ų28.546%0.46415%0.151SC..Hα-helixtrans-74.9-27.9178.900000114.4R331 L332R331-G335 PolarHBondContact O-N 2.81Å; R331-G335 VanDerWaalsContact O-N 3.15Å; L332-G335 PolarHBondContact O-N 2.9Å; L332-G335 VanDerWaalsContact O-N 3.08Å
336S97Very high98.2Very high11 Ų1129.3 Ų29.38%0.07716%0.156CC..  trans-145.5133.2-177.8177.80000113.4L332 G333 K338 R362L332-S336 PolarHBondContact O-N 3.23Å; G333-S336 VanDerWaalsContact O-O 3.08Å; S336-K338 PolarHBondContact O-N 3.27Å; S336-K338 PolarHBondContact OG-N 3.12Å; S336-R362 PolarHBondContact O-NH1 2.96Å
337K96.6Very high98.2Very high190 Ų19031 Ų3183%0.82616%0.163SC*.THydrogen-bonded Turntrans-72.9-14.9175.6-69.1-175.6178.6179.50113.5V339 R362K337-V339 VanDerWaalsContact C-N 3.33Å; K337-R362 WeakPolarHBondContact O-CD 3.49Å
338K97.2Very high98.2Very high26 Ų2633.7 Ų33.711%0.11318%0.176CC..THydrogen-bonded Turntrans-74.9-24-179.5-61.2-177.7-73.5-177.20113.4D301 S303 I305 S336 V340 V387D301-K338 HydrophobicContact CB-CD 3.95Å; D301-K338 WeakPolarHBondContact O-CD 3.39Å; D301-K338 WeakPolarHBondContact O-CE 3.34Å; D301-K338 PolarHBondContact O-NZ 3.48Å; D301-K338 IonicContact OD1-NZ 2.69Å; D301-K338 WeakPolarHBondContact OD2-CE 3.43Å; D301-K338 IonicContact OD2-NZ 2.87Å; S303-K338 PolarHBondContact O-NZ 3.5Å; I305-K338 HydrophobicContact CD1-CB 4.43Å; S336-K338 PolarHBondContact O-N 3.27Å; S336-K338 PolarHBondContact OG-N 3.12Å; K338-V340 PolarHBondContact O-N 3.29Å; K338-V387 HydrophobicContact CB-CG2 4.33Å; K338-V387 PolarHBondContact O-N 3.17Å
339V98.8Very high98.2Very high0 Ų035.1 Ų35.10%019%0.186CC..EExtended strand (participates in β ladder)trans-69.4123.3-179.3-179.20000108.8I305 L329 L332 K337 F355 R362 V387 F389I305-V339 HydrophobicContact CD1-CG2 4.09Å; I305-V339 HydrophobicContact CG2-CG2 4.25Å; L329-V339 HydrophobicContact CD1-CG1 3.86Å; L332-V339 HydrophobicContact CD2-CG1 4.49Å; L332-V339 HydrophobicContact CD2-CG2 3.89Å; L332-V339 HydrophobicContact CG-CG2 4.03Å; K337-V339 VanDerWaalsContact C-N 3.33Å; V339-F355 HydrophobicContact CB-CE2 4.49Å; V339-F355 HydrophobicContact CG1-CE2 3.83Å; V339-F355 HydrophobicContact CG1-CZ 4.35Å; V339-F355 WeakPolarHBondContact O-CZ 3.3Å; V339-R362 PolarHBondContact O-NH1 3.35Å; V339-V387 WeakPolarHBondContact CA-O 3.47Å; V339-F389 HydrophobicContact CG1-CD2 4.04Å; V339-F389 HydrophobicContact CG1-CE2 4.27Å
340V98.9Very high98.2Very high3 Ų335.2 Ų35.22%0.01819%0.187CC..EExtended strand (participates in β ladder)trans-125.9145.7172.9-580000109.1F142 K338 L342 R362 T386 V387 A388 F389F142-V340 HydrophobicContact CD2-CG1 4.4Å; F142-V340 HydrophobicContact CE1-CG1 4.24Å; F142-V340 HydrophobicContact CE2-CB 4.4Å; F142-V340 HydrophobicContact CE2-CG1 3.8Å; F142-V340 HydrophobicContact CZ-CB 4.23Å; F142-V340 HydrophobicContact CZ-CG1 3.69Å; K338-V340 PolarHBondContact O-N 3.29Å; V340-L342 HydrophobicContact CG2-CD1 4.38Å; V340-R362 WeakPolarHBondContact CA-O 3.37Å; V340-R362 HydrophobicContact CG1-CB 4.28Å; V340-R362 HydrophobicContact CG1-CG 4.49Å; V340-T386 HydrophobicContact CG1-CG2 3.98Å; V340-T386 HydrophobicContact CG2-CG2 4.31Å; V340-V387 PolarHBondContact N-O 2.91Å; V340-V387 VanDerWaalsContact N-O 3.08Å; V340-A388 HydrophobicContact CG2-CB 3.94Å; V340-F389 PolarHBondContact O-N 2.89Å
341A98.9Very high98.2Very high0 Ų036.2 Ų36.20%019%0.188CC..EExtended strand (participates in β ladder)trans-117140-178.100000110.6L329 F355 R362 Y363 I364 F389L329-A341 HydrophobicContact CD2-CB 3.8Å; A341-F355 HydrophobicContact CB-CB 4.27Å; A341-F355 HydrophobicContact CB-CD1 3.38Å; A341-F355 HydrophobicContact CB-CD2 4.4Å; A341-F355 HydrophobicContact CB-CE1 3.7Å; A341-F355 HydrophobicContact CB-CG 3.76Å; A341-F355 HydrophobicContact CB-CZ 4.32Å; A341-R362 PolarHBondContact N-O 3.34Å; A341-Y363 HydrophobicContact CB-CD2 3.88Å; A341-Y363 HydrophobicContact CB-CE2 4.38Å; A341-Y363 CarbonylContact O-C 3.24Å; A341-Y363 WeakPolarHBondContact O-CA 3.18Å; A341-I364 PolarHBondContact O-N 3.47Å; A341-F389 CarbonylContact C-O 3.49Å; A341-F389 WeakPolarHBondContact CA-O 3.29Å
342L98.9Very high98.2Very high0 Ų034.4 Ų34.40%018%0.181CC..EExtended strand (participates in β ladder)trans-128.9143.1176-52.189.6000108.8V340 I364 M373 V376 A377 A388 F389 A390 S391V340-L342 HydrophobicContact CG2-CD1 4.38Å; L342-I364 VanDerWaalsContact CA-O 3.3Å; L342-I364 WeakPolarHBondContact CA-O 3.5Å; L342-I364 HydrophobicContact CD2-CB 4.2Å; L342-I364 HydrophobicContact CD2-CD1 3.99Å; L342-I364 HydrophobicContact CG-CB 4.01Å; L342-I364 HydrophobicContact CG-CD1 4.15Å; L342-I364 HydrophobicContact CG-CG1 4.3Å; L342-M373 HydrophobicContact CB-CG 4.15Å; L342-V376 HydrophobicContact CD2-CB 4.23Å; L342-V376 HydrophobicContact CD2-CG1 3.68Å; L342-A377 HydrophobicContact CD1-CB 4.14Å; L342-A377 HydrophobicContact CD2-CB 4.16Å; L342-A388 HydrophobicContact CD1-CB 3.93Å; L342-F389 PolarHBondContact N-O 3.26Å; L342-A390 HydrophobicContact CB-CB 4.15Å; L342-A390 CarbonylContact O-C 3.38Å; L342-A390 WeakPolarHBondContact O-CA 3.4Å; L342-S391 PolarHBondContact O-N 2.92Å; L342-S391 PolarHBondContact O-OG 3.36Å
343D98.9Very high98.2Very high0 Ų038.1 Ų38.10%020%0.198CC..EExtended strand (participates in β ladder)trans-146.9149175.3-158.9-76.6000111.2D345 T346 K347 T350 S352 Y363 I364 C366 S391D343-D345 PolarHBondContact O-N 2.88Å; D343-T346 WeakPolarHBondContact OD1-CA 3.49Å; D343-T346 PolarHBondContact OD1-N 3.19Å; D343-T346 PolarHBondContact OD1-OG1 3.43Å; D343-K347 HydrophobicContact CB-CB 4.26Å; D343-K347 PolarHBondContact OD1-N 3.43Å; D343-T350 PolarHBondContact OD2-OG1 3.41Å; D343-S352 WeakPolarHBondContact CB-OG 3.43Å; D343-S352 VanDerWaalsContact CG-OG 3.29Å; D343-S352 PolarHBondContact OD2-OG 2.98Å; D343-Y363 HydrophobicContact CB-CE2 4.39Å; D343-Y363 WeakPolarHBondContact CB-OH 3.37Å; D343-I364 PolarHBondContact N-O 3.16Å; D343-C366 WeakPolarHBondContact O-CB 3.4Å; D343-C366 PolarHBondContact O-N 3.23Å; D343-S391 WeakPolarHBondContact CA-O 3.27Å; D343-S391 VanDerWaalsContact CG-O 3.22Å; D343-S391 PolarHBondContact OD2-OG 2.86Å
344G98.8Very high98.3Very high1 Ų140.7 Ų40.71%0.0121%0.211CC..SBendtrans-98.465.8179.100000113.7T346 F367 M373 S391G344-T346 PolarHBondContact O-N 3.39Å; G344-T346 VanDerWaalsContact O-N 3.13Å; G344-F367 CarbonylContact C-O 3.52Å; G344-F367 VanDerWaalsContact C-O 3.24Å; G344-F367 WeakPolarHBondContact CA-O 3.34Å; G344-M373 PolarHBondContact N-SD 3.32Å; G344-S391 PolarHBondContact N-O 3.47Å
345D98.8Very high98.4Very high80 Ų8033.7 Ų33.743%0.42818%0.179SC..SBendtrans53.723.9-175.7-15832.8000116.7D343 K347 E365 I368D343-D345 PolarHBondContact O-N 2.88Å; D345-K347 IonicContact OD1-NZ 3.33Å; D345-K347 PolarHBondContact OD1-NZ 3.45Å; D345-E365 WeakPolarHBondContact CA-OE1 3.3Å; D345-E365 PolarHBondContact N-OE1 3.31Å; D345-I368 HydrophobicContact CB-CG1 4.02Å
346T98.8Very high98.6Very high18 Ų1835.4 Ų35.411%0.1117%0.173CC..  trans-115.911.7178.460.80000113.5D343 G344 N348 S349 T350 T392 F393D343-T346 WeakPolarHBondContact OD1-CA 3.49Å; D343-T346 PolarHBondContact OD1-N 3.19Å; D343-T346 PolarHBondContact OD1-OG1 3.43Å; G344-T346 PolarHBondContact O-N 3.39Å; G344-T346 VanDerWaalsContact O-N 3.13Å; T346-N348 PolarHBondContact O-N 3.09Å; T346-N348 VanDerWaalsContact O-N 3.08Å; T346-S349 CarbonylContact O-C 3.54Å; T346-S349 WeakPolarHBondContact O-CA 3.42Å; T346-S349 VanDerWaalsContact O-CB 3.3Å; T346-S349 WeakPolarHBondContact O-CB 3.32Å; T346-S349 PolarHBondContact O-N 3.18Å; T346-T350 PolarHBondContact O-N 3.25Å; T346-T350 PolarHBondContact O-OG1 3.4Å; T346-T350 WeakPolarHBondContact OG1-CG2 3.49Å; T346-T392 WeakPolarHBondContact OG1-CA 3.11Å; T346-F393 HydrophobicContact CG2-CD1 4.14Å; T346-F393 HydrophobicContact CG2-CE1 4.08Å
347K98.9Very high98.7Very high35 Ų3543.6 Ų43.615%0.15221%0.208CC..Hα-helixtrans-53.4-30.4-17367.2-169.2153-75.30116.8D343 D345 S349 T350 F351 S352 E353 K356 Y363 E365D343-K347 HydrophobicContact CB-CB 4.26Å; D343-K347 PolarHBondContact OD1-N 3.43Å; D345-K347 IonicContact OD1-NZ 3.33Å; D345-K347 PolarHBondContact OD1-NZ 3.45Å; K347-S349 VanDerWaalsContact C-N 3.29Å; K347-T350 WeakPolarHBondContact CA-OG1 3.12Å; K347-F351 CarbonylContact O-C 3.06Å; K347-F351 WeakPolarHBondContact O-CA 3.33Å; K347-F351 PolarHBondContact O-N 3.07Å; K347-S352 WeakPolarHBondContact CA-OG 3.45Å; K347-S352 VanDerWaalsContact CB-OG 3.32Å; K347-S352 WeakPolarHBondContact CB-OG 3.49Å; K347-S352 PolarHBondContact O-N 2.93Å; K347-E353 HydrophobicContact CB-CB 4.13Å; K347-E353 HydrophobicContact CG-CB 4.12Å; K347-E353 WeakPolarHBondContact O-CB 3.46Å; K347-E353 WeakPolarHBondContact O-CG 3.28Å; K347-E353 PolarHBondContact O-N 2.71Å; K347-E353 VanDerWaalsContact O-N 3.08Å; K347-K356 HydrophobicContact CD-CD 4.09Å; K347-Y363 WeakPolarHBondContact CB-OH 3.4Å; K347-Y363 WeakPolarHBondContact CD-OH 3.37Å; K347-E365 WeakPolarHBondContact CE-OE2 3.07Å; K347-E365 IonicContact NZ-OE2 3.54Å; K347-E365 PolarHBondContact NZ-OE2 3.45Å
348N98.6Very high98.8Very high96 Ų9637.3 Ų37.351%0.51319%0.191SC..Hα-helixtrans-78.5-16.5175.863.1-18.5000112.8T346T346-N348 PolarHBondContact O-N 3.09Å; T346-N348 VanDerWaalsContact O-N 3.08Å
349S98.8Very high98.8Very high31 Ų3137.6 Ų37.622%0.21719%0.193CC..Hα-helixtrans-104-37.6-178.3-600000111.3R322 T346 K347 F351R322-S349 WeakPolarHBondContact CD-O 3.35Å; T346-S349 CarbonylContact O-C 3.54Å; T346-S349 WeakPolarHBondContact O-CA 3.42Å; T346-S349 VanDerWaalsContact O-CB 3.3Å; T346-S349 WeakPolarHBondContact O-CB 3.32Å; T346-S349 PolarHBondContact O-N 3.18Å; K347-S349 VanDerWaalsContact C-N 3.29Å; S349-F351 VanDerWaalsContact C-N 3.3Å; S349-F351 WeakPolarHBondContact O-CD2 3.28Å
350T98.9Very high98.8Very high1 Ų141.3 Ų41.31%0.00622%0.217CC..Hα-helixtrans-79-15.6170.861.90000112.2R322 Y325 D343 T346 K347 S352R322-T350 VanDerWaalsContact O-O 3.11Å; Y325-T350 VanDerWaalsContact CD1-O 3.27Å; Y325-T350 WeakPolarHBondContact CD1-O 3.43Å; D343-T350 PolarHBondContact OD2-OG1 3.41Å; T346-T350 PolarHBondContact O-N 3.25Å; T346-T350 PolarHBondContact O-OG1 3.4Å; T346-T350 WeakPolarHBondContact OG1-CG2 3.49Å; K347-T350 WeakPolarHBondContact CA-OG1 3.12Å; T350-S352 PolarHBondContact O-N 3.4Å; T350-S352 PolarHBondContact OG1-N 3.3Å; T350-S352 PolarHBondContact OG1-OG 3.4Å
351F98.9Very high98.8Very high38 Ų3847.9 Ų47.917%0.16725%0.252CS..SBendtrans64.213.1-170.8-62-93.6000115R322 Q323 G326 K347 S349 E353 L354R322-F351 HydrophobicContact CB-CD2 4.31Å; R322-F351 HydrophobicContact CG-CD2 3.89Å; R322-F351 HydrophobicContact CG-CE2 3.75Å; Q323-F351 HydrophobicContact CB-CD1 4.29Å; Q323-F351 HydrophobicContact CB-CD2 4Å; Q323-F351 HydrophobicContact CB-CE1 4.25Å; Q323-F351 HydrophobicContact CB-CE2 3.98Å; Q323-F351 HydrophobicContact CB-CG 4.16Å; Q323-F351 HydrophobicContact CB-CZ 4.09Å; Q323-F351 HydrophobicContact CG-CD1 3.85Å; Q323-F351 HydrophobicContact CG-CD2 4.46Å; Q323-F351 HydrophobicContact CG-CE1 3.8Å; Q323-F351 HydrophobicContact CG-CE2 4.43Å; Q323-F351 HydrophobicContact CG-CG 4.17Å; Q323-F351 HydrophobicContact CG-CZ 4.1Å; G326-F351 VanDerWaalsContact CA-O 3.27Å; G326-F351 WeakPolarHBondContact CA-O 3.22Å; K347-F351 CarbonylContact O-C 3.06Å; K347-F351 WeakPolarHBondContact O-CA 3.33Å; K347-F351 PolarHBondContact O-N 3.07Å; S349-F351 VanDerWaalsContact C-N 3.3Å; S349-F351 WeakPolarHBondContact O-CD2 3.28Å; F351-E353 PolarHBondContact O-N 2.76Å; F351-E353 VanDerWaalsContact O-N 3.12Å; F351-L354 HydrophobicContact CB-CD1 4.32Å; F351-L354 WeakPolarHBondContact O-CB 3.48Å; F351-L354 WeakPolarHBondContact O-CG 3.38Å; F351-L354 PolarHBondContact O-N 3.17Å
352S98.9Very high98.8Very high0 Ų049.6 Ų49.60%026%0.258CS..THydrogen-bonded Turntrans-62.5-15.817073.60000112.3D343 K347 T350 L354 F355 K356 Y363 S391D343-S352 WeakPolarHBondContact CB-OG 3.43Å; D343-S352 VanDerWaalsContact CG-OG 3.29Å; D343-S352 PolarHBondContact OD2-OG 2.98Å; K347-S352 WeakPolarHBondContact CA-OG 3.45Å; K347-S352 VanDerWaalsContact CB-OG 3.32Å; K347-S352 WeakPolarHBondContact CB-OG 3.49Å; K347-S352 PolarHBondContact O-N 2.93Å; T350-S352 PolarHBondContact O-N 3.4Å; T350-S352 PolarHBondContact OG1-N 3.3Å; T350-S352 PolarHBondContact OG1-OG 3.4Å; S352-L354 PolarHBondContact O-N 3Å; S352-F355 WeakPolarHBondContact O-CB 3.34Å; S352-F355 PolarHBondContact O-N 3.06Å; S352-K356 PolarHBondContact O-N 3.44Å; S352-K356 VanDerWaalsContact O-N 3.08Å; S352-Y363 PolarHBondContact OG-OH 3.42Å; S352-S391 WeakPolarHBondContact CB-OG 3.13Å
353E98.9Very high98.8Very high77 Ų7750.1 Ų50.136%0.3626%0.26SS..Hα-helixtrans-57.8-25.7170.271.6178.517400113.7K347 F351 K356 K357K347-E353 HydrophobicContact CB-CB 4.13Å; K347-E353 HydrophobicContact CG-CB 4.12Å; K347-E353 WeakPolarHBondContact O-CB 3.46Å; K347-E353 WeakPolarHBondContact O-CG 3.28Å; K347-E353 PolarHBondContact O-N 2.71Å; K347-E353 VanDerWaalsContact O-N 3.08Å; F351-E353 PolarHBondContact O-N 2.76Å; F351-E353 VanDerWaalsContact O-N 3.12Å; E353-K356 WeakPolarHBondContact O-CB 3.47Å; E353-K356 PolarHBondContact O-N 3.07Å; E353-K357 WeakPolarHBondContact O-CB 3.49Å; E353-K357 PolarHBondContact O-N 3.25Å
354L98.9Very high98.8Very high56 Ų5650.1 Ų50.129%0.29326%0.26SS..Hα-helixtrans-66.5-40.3175.3-63.1-178.6000110.9V327 A330 F351 S352 K357 A358V327-L354 HydrophobicContact CG2-CD1 3.9Å; A330-L354 HydrophobicContact CB-CB 4.46Å; F351-L354 HydrophobicContact CB-CD1 4.32Å; F351-L354 WeakPolarHBondContact O-CB 3.48Å; F351-L354 WeakPolarHBondContact O-CG 3.38Å; F351-L354 PolarHBondContact O-N 3.17Å; S352-L354 PolarHBondContact O-N 3Å; L354-K357 PolarHBondContact O-N 2.92Å; L354-A358 WeakPolarHBondContact O-CB 3.19Å; L354-A358 PolarHBondContact O-N 3.33Å; L354-A358 VanDerWaalsContact O-N 3.14Å
355F98.9Very high98.8Very high0 Ų050.8 Ų50.80%026%0.263CS..Hα-helixtrans-65.9-44.9170.9-175.3-81.3000110.7L329 V339 A341 S352 K357 A358 H359 R362 Y363L329-F355 HydrophobicContact CD1-CD2 4.48Å; L329-F355 HydrophobicContact CD2-CB 3.93Å; L329-F355 HydrophobicContact CD2-CD2 4.22Å; L329-F355 HydrophobicContact CD2-CG 4.19Å; L329-F355 HydrophobicContact CG-CB 4.13Å; L329-F355 HydrophobicContact CG-CD2 3.68Å; L329-F355 HydrophobicContact CG-CE2 4.4Å; L329-F355 HydrophobicContact CG-CG 4.14Å; L329-F355 WeakPolarHBondContact O-CD2 3.48Å; V339-F355 HydrophobicContact CB-CE2 4.49Å; V339-F355 HydrophobicContact CG1-CE2 3.83Å; V339-F355 HydrophobicContact CG1-CZ 4.35Å; V339-F355 WeakPolarHBondContact O-CZ 3.3Å; A341-F355 HydrophobicContact CB-CB 4.27Å; A341-F355 HydrophobicContact CB-CD1 3.38Å; A341-F355 HydrophobicContact CB-CD2 4.4Å; A341-F355 HydrophobicContact CB-CE1 3.7Å; A341-F355 HydrophobicContact CB-CG 3.76Å; A341-F355 HydrophobicContact CB-CZ 4.32Å; S352-F355 WeakPolarHBondContact O-CB 3.34Å; S352-F355 PolarHBondContact O-N 3.06Å; F355-K357 VanDerWaalsContact C-N 3.26Å; F355-K357 PolarHBondContact O-N 3.42Å; F355-A358 PolarHBondContact O-N 3.44Å; F355-A358 VanDerWaalsContact O-N 3.14Å; F355-H359 HydrophobicContact CD1-CB 4.11Å; F355-H359 AromaticContact CD2-CD2 3.73Å; F355-H359 HydrophobicContact CE1-CB 3.69Å; F355-H359 HydrophobicContact CE2-CB 4.28Å; F355-H359 AromaticContact CE2-CD2 3.69Å; F355-H359 HydrophobicContact CZ-CB 3.81Å; F355-H359 WeakPolarHBondContact O-CA 3.46Å; F355-H359 PolarHBondContact O-N 3.34Å; F355-R362 HydrophobicContact CE1-CB 3.86Å; F355-R362 WeakPolarHBondContact CE1-O 3.45Å; F355-R362 HydrophobicContact CZ-CB 3.94Å; F355-Y363 HydrophobicContact CD1-CD2 4.14Å
356K98.8Very high98.8Very high80 Ų8047.1 Ų47.135%0.34824%0.244SC..Hα-helixtrans-54.8-43176.4-172.1-179.6-176.1177.90112.3K347 S352 E353 P360 Y363K347-K356 HydrophobicContact CD-CD 4.09Å; S352-K356 PolarHBondContact O-N 3.44Å; S352-K356 VanDerWaalsContact O-N 3.08Å; E353-K356 WeakPolarHBondContact O-CB 3.47Å; E353-K356 PolarHBondContact O-N 3.07Å; K356-P360 WeakPolarHBondContact O-CA 3.13Å; K356-P360 WeakPolarHBondContact O-CB 3.18Å; K356-P360 WeakPolarHBondContact O-CD 3.42Å; K356-P360 VanDerWaalsContact O-N 3.16Å; K356-Y363 HydrophobicContact CB-CD1 3.96Å; K356-Y363 HydrophobicContact CB-CD2 3.56Å; K356-Y363 HydrophobicContact CB-CE1 4.24Å; K356-Y363 HydrophobicContact CB-CE2 3.87Å; K356-Y363 HydrophobicContact CB-CG 3.59Å; K356-Y363 HydrophobicContact CD-CD1 3.69Å; K356-Y363 HydrophobicContact CD-CE1 3.63Å; K356-Y363 HydrophobicContact CD-CG 4.22Å; K356-Y363 HydrophobicContact CG-CD1 3.6Å; K356-Y363 HydrophobicContact CG-CD2 4.16Å; K356-Y363 HydrophobicContact CG-CE1 4.02Å; K356-Y363 HydrophobicContact CG-CG 3.66Å
357K98.8Very high98.8Very high184 Ų18450.1 Ų50.180%0.826%0.255SS*.Hα-helixtrans-66.2-40.8179-177.6178.3177.6-179.50112E353 L354 F355E353-K357 WeakPolarHBondContact O-CB 3.49Å; E353-K357 PolarHBondContact O-N 3.25Å; L354-K357 PolarHBondContact O-N 2.92Å; F355-K357 VanDerWaalsContact C-N 3.26Å; F355-K357 PolarHBondContact O-N 3.42Å
358A98.7Very high98.8Very high57 Ų5754.8 Ų54.847%0.47128%0.28SS..Hα-helixtrans-80.2-34.5-17800000113.3A330 L354 F355A330-A358 HydrophobicContact CB-CB 4.38Å; L354-A358 WeakPolarHBondContact O-CB 3.19Å; L354-A358 PolarHBondContact O-N 3.33Å; L354-A358 VanDerWaalsContact O-N 3.14Å; F355-A358 PolarHBondContact O-N 3.44Å; F355-A358 VanDerWaalsContact O-N 3.14Å
359H98.7Very high98.8Very high33 Ų3350.7 Ų50.715%0.15326%0.26CS..  trans-139.459.6-169.6-51.4-68.2000111.4A330 Q334 F355 D361 R362A330-H359 PolarHBondContact O-NE2 3.39Å; Q334-H359 PolarHBondContact N-NE2 3.31Å; F355-H359 HydrophobicContact CD1-CB 4.11Å; F355-H359 AromaticContact CD2-CD2 3.73Å; F355-H359 HydrophobicContact CE1-CB 3.69Å; F355-H359 HydrophobicContact CE2-CB 4.28Å; F355-H359 AromaticContact CE2-CD2 3.69Å; F355-H359 HydrophobicContact CZ-CB 3.81Å; F355-H359 WeakPolarHBondContact O-CA 3.46Å; F355-H359 PolarHBondContact O-N 3.34Å; H359-D361 PolarHBondContact O-N 3.04Å; H359-R362 PolarHBondContact CE1-NH2 3.39Å; H359-R362 PolarHBondContact ND1-NH2 2.71Å; H359-R362 PolarHBondContact O-N 3.1Å
360P98.6Very high98.8Very high77 Ų7749.8 Ų49.850%0.525%0.252SS..G310 helixtrans-59-34.2-172.123.4-34.2000113.3K356 R362 Y363K356-P360 WeakPolarHBondContact O-CA 3.13Å; K356-P360 WeakPolarHBondContact O-CB 3.18Å; K356-P360 WeakPolarHBondContact O-CD 3.42Å; K356-P360 VanDerWaalsContact O-N 3.16Å; P360-R362 PolarHBondContact O-N 2.95Å; P360-Y363 PolarHBondContact O-N 3.19Å
361D98.5Very high98.8Very high141 Ų14151.4 Ų51.475%0.75426%0.26SS*.G310 helixtrans-71.6-8.7-179.7-61.4-26.9000114F142 H359F142-D361 WeakPolarHBondContact CE1-O 3.36Å; H359-D361 PolarHBondContact O-N 3.04Å
362R98.7Very high98.8Very high36 Ų3649.8 Ų49.814%0.13625%0.253CS..G310 helixtrans-117.112.4177.5-69.5-175.2-64.7149.5-11.5112.9F142 G333 S336 K337 V339 V340 A341 F355 H359 P360F142-R362 HydrophobicContact CE1-CG 4.37Å; G333-R362 PolarHBondContact O-NH1 3.31Å; G333-R362 PolarHBondContact O-NH2 2.93Å; S336-R362 PolarHBondContact O-NH1 2.96Å; K337-R362 WeakPolarHBondContact O-CD 3.49Å; V339-R362 PolarHBondContact O-NH1 3.35Å; V340-R362 WeakPolarHBondContact CA-O 3.37Å; V340-R362 HydrophobicContact CG1-CB 4.28Å; V340-R362 HydrophobicContact CG1-CG 4.49Å; A341-R362 PolarHBondContact N-O 3.34Å; F355-R362 HydrophobicContact CE1-CB 3.86Å; F355-R362 WeakPolarHBondContact CE1-O 3.45Å; F355-R362 HydrophobicContact CZ-CB 3.94Å; H359-R362 PolarHBondContact CE1-NH2 3.39Å; H359-R362 PolarHBondContact ND1-NH2 2.71Å; H359-R362 PolarHBondContact O-N 3.1Å; P360-R362 PolarHBondContact O-N 2.95Å
363Y98.9Very high98.8Very high12 Ų1249.8 Ų49.85%0.04725%0.253CS..EExtended strand (participates in β ladder)trans-107.7128.8177.8-176.4-85.3000110A341 D343 K347 S352 F355 K356 P360 E365A341-Y363 HydrophobicContact CB-CD2 3.88Å; A341-Y363 HydrophobicContact CB-CE2 4.38Å; A341-Y363 CarbonylContact O-C 3.24Å; A341-Y363 WeakPolarHBondContact O-CA 3.18Å; D343-Y363 HydrophobicContact CB-CE2 4.39Å; D343-Y363 WeakPolarHBondContact CB-OH 3.37Å; K347-Y363 WeakPolarHBondContact CB-OH 3.4Å; K347-Y363 WeakPolarHBondContact CD-OH 3.37Å; S352-Y363 PolarHBondContact OG-OH 3.42Å; F355-Y363 HydrophobicContact CD1-CD2 4.14Å; K356-Y363 HydrophobicContact CB-CD1 3.96Å; K356-Y363 HydrophobicContact CB-CD2 3.56Å; K356-Y363 HydrophobicContact CB-CE1 4.24Å; K356-Y363 HydrophobicContact CB-CE2 3.87Å; K356-Y363 HydrophobicContact CB-CG 3.59Å; K356-Y363 HydrophobicContact CD-CD1 3.69Å; K356-Y363 HydrophobicContact CD-CE1 3.63Å; K356-Y363 HydrophobicContact CD-CG 4.22Å; K356-Y363 HydrophobicContact CG-CD1 3.6Å; K356-Y363 HydrophobicContact CG-CD2 4.16Å; K356-Y363 HydrophobicContact CG-CE1 4.02Å; K356-Y363 HydrophobicContact CG-CG 3.66Å; P360-Y363 PolarHBondContact O-N 3.19Å; Y363-E365 HydrophobicContact CE1-CB 4.24Å
364I98.9Very high98.8Very high0 Ų046.2 Ų46.20%024%0.236CC..EExtended strand (participates in β ladder)trans-113.8112.6179.5-45.8-177.3000108.3Y137 F142 F169 Y173 A341 L342 D343 C366 V376Y137-I364 HydrophobicContact CD1-CD1 3.7Å; Y137-I364 HydrophobicContact CD1-CG1 4.41Å; Y137-I364 HydrophobicContact CE1-CD1 3.57Å; Y137-I364 HydrophobicContact CE1-CG1 3.79Å; Y137-I364 HydrophobicContact CE2-CD1 4.42Å; Y137-I364 HydrophobicContact CE2-CG1 4.38Å; Y137-I364 HydrophobicContact CE2-CG2 4.08Å; Y137-I364 HydrophobicContact CG-CD1 4.25Å; F142-I364 HydrophobicContact CE2-CD1 4.25Å; F142-I364 HydrophobicContact CZ-CD1 4.08Å; F142-I364 HydrophobicContact CZ-CG1 4.37Å; F169-I364 HydrophobicContact CE2-CG2 3.7Å; F169-I364 HydrophobicContact CZ-CG2 3.79Å; Y173-I364 HydrophobicContact CE2-CG2 4.05Å; A341-I364 PolarHBondContact O-N 3.47Å; L342-I364 VanDerWaalsContact CA-O 3.3Å; L342-I364 WeakPolarHBondContact CA-O 3.5Å; L342-I364 HydrophobicContact CD2-CB 4.2Å; L342-I364 HydrophobicContact CD2-CD1 3.99Å; L342-I364 HydrophobicContact CG-CB 4.01Å; L342-I364 HydrophobicContact CG-CD1 4.15Å; L342-I364 HydrophobicContact CG-CG1 4.3Å; D343-I364 PolarHBondContact N-O 3.16Å; I364-C366 PolarHBondContact O-N 3.25Å; I364-V376 HydrophobicContact CD1-CG1 4.47Å
365E98.9Very high98.9Very high15 Ų1543.9 Ų43.97%0.0723%0.226CC..EExtended strand (participates in β ladder)trans-76118167.8177.961.2-115.200109Y173 D345 K347 Y363 F367Y173-E365 WeakPolarHBondContact CE2-O 3.49Å; Y173-E365 WeakPolarHBondContact OH-CA 3.26Å; Y173-E365 PolarHBondContact OH-N 3.45Å; Y173-E365 PolarHBondContact OH-O 3.2Å; D345-E365 WeakPolarHBondContact CA-OE1 3.3Å; D345-E365 PolarHBondContact N-OE1 3.31Å; K347-E365 WeakPolarHBondContact CE-OE2 3.07Å; K347-E365 IonicContact NZ-OE2 3.54Å; K347-E365 PolarHBondContact NZ-OE2 3.45Å; Y363-E365 HydrophobicContact CE1-CB 4.24Å; E365-F367 HydrophobicContact CG-CD1 4.17Å; E365-F367 HydrophobicContact CG-CD2 4.4Å; E365-F367 HydrophobicContact CG-CE1 4.07Å; E365-F367 HydrophobicContact CG-CE2 4.29Å; E365-F367 HydrophobicContact CG-CG 4.34Å; E365-F367 HydrophobicContact CG-CZ 4.13Å; E365-F367 PolarHBondContact OE1-N 2.92Å
366C98.9Very high98.9Very high3 Ų343.9 Ų43.92%0.0223%0.226CC..  trans-99.8-4.8-179.2-69.40000112.9D343 I364 M373D343-C366 WeakPolarHBondContact O-CB 3.4Å; D343-C366 PolarHBondContact O-N 3.23Å; I364-C366 PolarHBondContact O-N 3.25Å; C366-M373 HydrophobicContact CB-CB 3.68Å; C366-M373 HydrophobicContact CB-CG 3.87Å; C366-M373 HydrophobicContact CB-SD 4.49Å
367F98.9Very high98.9Very high81 Ų8140 Ų4036%0.35521%0.209SC..  trans59.4-170.9-175.7-54.1-83.8000112.5Y172 G344 E365 A369Y172-F367 AromaticContact CD1-CE2 3.72Å; Y172-F367 HydrophobicContact CD1-CE2 3.72Å; Y172-F367 HydrophobicContact CD1-CZ 4.09Å; Y172-F367 HydrophobicContact CD2-CE2 4.12Å; Y172-F367 AromaticContact CD2-CZ 3.94Å; Y172-F367 HydrophobicContact CD2-CZ 3.94Å; Y172-F367 AromaticContact CE1-CE2 3.75Å; Y172-F367 HydrophobicContact CE1-CE2 3.75Å; Y172-F367 AromaticContact CE1-CZ 3.72Å; Y172-F367 HydrophobicContact CE1-CZ 3.72Å; Y172-F367 HydrophobicContact CE2-CE2 4.16Å; Y172-F367 AromaticContact CE2-CZ 3.58Å; Y172-F367 HydrophobicContact CE2-CZ 3.58Å; Y172-F367 AromaticContact CG-CE2 3.91Å; Y172-F367 HydrophobicContact CG-CE2 3.91Å; Y172-F367 HydrophobicContact CG-CZ 4.19Å; Y172-F367 AromaticContact CZ-CE2 3.98Å; Y172-F367 AromaticContact CZ-CZ 3.46Å; Y172-F367 VanDerWaalsContact CZ-CZ 3.46Å; G344-F367 CarbonylContact C-O 3.52Å; G344-F367 VanDerWaalsContact C-O 3.24Å; G344-F367 WeakPolarHBondContact CA-O 3.34Å; E365-F367 HydrophobicContact CG-CD1 4.17Å; E365-F367 HydrophobicContact CG-CD2 4.4Å; E365-F367 HydrophobicContact CG-CE1 4.07Å; E365-F367 HydrophobicContact CG-CE2 4.29Å; E365-F367 HydrophobicContact CG-CG 4.34Å; E365-F367 HydrophobicContact CG-CZ 4.13Å; E365-F367 PolarHBondContact OE1-N 2.92Å; F367-A369 PolarHBondContact O-N 3.48Å
368I98.9Very high98.9Very high132 Ų13231.7 Ų31.768%0.67717%0.173SC*.SBendtrans-75.773.1179.5-50.4174.1000109.7D345D345-I368 HydrophobicContact CB-CG1 4.02Å
369A98.9Very high98.9Very high10 Ų1029 Ų298%0.08315%0.151CC..  trans-155.166.6-172.800000111.1E165 F367 Q371 N372 M373E165-A369 HydrophobicContact CB-CB 4.13Å; E165-A369 HydrophobicContact CG-CB 3.93Å; F367-A369 PolarHBondContact O-N 3.48Å; A369-Q371 VanDerWaalsContact C-N 3.3Å; A369-Q371 PolarHBondContact O-N 3.13Å; A369-N372 HydrophobicContact CB-CB 4.4Å; A369-N372 PolarHBondContact O-N 2.99Å; A369-M373 PolarHBondContact O-N 2.88Å
370E98.9Very high98.9Very high13 Ų1327.5 Ų27.56%0.06114%0.144CC..Hα-helixtrans-63.7-33.7-171.8-62.875.3-163.100113M373 V374 T392 F396 R399 A400E370-M373 HydrophobicContact CG-CE 4.49Å; E370-M373 PolarHBondContact O-N 3.29Å; E370-V374 WeakPolarHBondContact O-CG2 3.31Å; E370-V374 PolarHBondContact O-N 2.87Å; E370-T392 HydrophobicContact CG-CG2 4.06Å; E370-F396 HydrophobicContact CG-CB 4.07Å; E370-R399 HydrophobicContact CB-CB 4.3Å; E370-A400 HydrophobicContact CB-CB 4.15Å; E370-A400 WeakPolarHBondContact O-CB 3.05Å
371Q98.9Very high98.9Very high35 Ų3524.1 Ų24.116%0.16412%0.122CC..Hα-helixtrans-61.1-51.9177-63.8176.697.100110E165 A369 V374 G375 R399 Q403E165-Q371 PolarHBondContact OE1-NE2 2.92Å; E165-Q371 WeakPolarHBondContact OE2-CB 3.21Å; A369-Q371 VanDerWaalsContact C-N 3.3Å; A369-Q371 PolarHBondContact O-N 3.13Å; Q371-V374 PolarHBondContact O-N 2.97Å; Q371-G375 PolarHBondContact O-N 3.27Å; Q371-R399 HydrophobicContact CG-CG 4.45Å; Q371-R399 WeakPolarHBondContact CG-O 3.32Å; Q371-Q403 HydrophobicContact CB-CG 4.45Å
372N98.9Very high98.9Very high4 Ų418.1 Ų18.12%0.0219%0.091CC..Hα-helixtrans-66.7-36.5176.7-177.763.2000112.5G130 E165 A166 F169 A369 V374 G375 V376G130-N372 WeakPolarHBondContact CA-OD1 3.46Å; E165-N372 HydrophobicContact CB-CB 3.58Å; E165-N372 WeakPolarHBondContact OE2-CB 3.49Å; E165-N372 PolarHBondContact OE2-N 2.78Å; A166-N372 WeakPolarHBondContact CA-OD1 3.38Å; A166-N372 WeakPolarHBondContact CB-OD1 3.46Å; F169-N372 VanDerWaalsContact CB-ND2 3.34Å; F169-N372 WeakPolarHBondContact CB-ND2 3.42Å; F169-N372 WeakPolarHBondContact CD2-ND2 3.4Å; F169-N372 WeakPolarHBondContact CG-ND2 3.33Å; A369-N372 HydrophobicContact CB-CB 4.4Å; A369-N372 PolarHBondContact O-N 2.99Å; N372-V374 VanDerWaalsContact C-N 3.33Å; N372-V374 PolarHBondContact O-N 3.15Å; N372-G375 PolarHBondContact O-N 3.23Å; N372-V376 WeakPolarHBondContact O-CB 3.49Å; N372-V376 VanDerWaalsContact O-CG2 3.27Å; N372-V376 WeakPolarHBondContact O-CG2 3.34Å; N372-V376 PolarHBondContact O-N 2.84Å
373M98.9Very high98.9Very high0 Ų017.9 Ų17.90%09%0.09CC..Hα-helixtrans-55.1-47.9175179.4-178.964.100111.7L342 G344 C366 A369 E370 A377 A390 T392 F397L342-M373 HydrophobicContact CB-CG 4.15Å; G344-M373 PolarHBondContact N-SD 3.32Å; C366-M373 HydrophobicContact CB-CB 3.68Å; C366-M373 HydrophobicContact CB-CG 3.87Å; C366-M373 HydrophobicContact CB-SD 4.49Å; A369-M373 PolarHBondContact O-N 2.88Å; E370-M373 HydrophobicContact CG-CE 4.49Å; E370-M373 PolarHBondContact O-N 3.29Å; M373-A377 WeakPolarHBondContact O-CB 3.36Å; M373-A377 PolarHBondContact O-N 3.37Å; M373-A390 HydrophobicContact CE-CB 4.3Å; M373-A390 HydrophobicContact CG-CB 4.02Å; M373-A390 HydrophobicContact SD-CB 4.09Å; M373-T392 HydrophobicContact CE-CG2 3.84Å; M373-F397 HydrophobicContact CE-CE1 3.76Å; M373-F397 HydrophobicContact CE-CZ 4.28Å
374V98.9Very high98.8Very high1 Ų121.2 Ų21.21%0.00611%0.109CC..Hα-helixtrans-67.2-41.5177.3175.90000111E370 Q371 N372 V376 A377 I378 F397 A400 Q403 I404 L416E370-V374 WeakPolarHBondContact O-CG2 3.31Å; E370-V374 PolarHBondContact O-N 2.87Å; Q371-V374 PolarHBondContact O-N 2.97Å; N372-V374 VanDerWaalsContact C-N 3.33Å; N372-V374 PolarHBondContact O-N 3.15Å; V374-V376 PolarHBondContact O-N 2.83Å; V374-A377 PolarHBondContact O-N 2.9Å; V374-I378 HydrophobicContact CG1-CD1 3.91Å; V374-I378 WeakPolarHBondContact O-CG1 3.34Å; V374-I378 PolarHBondContact O-N 3.41Å; V374-F397 HydrophobicContact CG2-CD1 4.3Å; V374-F397 HydrophobicContact CG2-CE1 4.15Å; V374-A400 HydrophobicContact CB-CB 4.25Å; V374-A400 HydrophobicContact CG2-CB 3.68Å; V374-Q403 HydrophobicContact CB-CB 3.99Å; V374-Q403 HydrophobicContact CG1-CB 3.71Å; V374-I404 HydrophobicContact CG1-CG1 4.02Å; V374-I404 HydrophobicContact CG2-CG1 4.3Å; V374-L416 HydrophobicContact CG2-CD2 4.3Å
375G98.9Very high98.8Very high7 Ų722.7 Ų22.77%0.07211%0.114CC..Hα-helixtrans-57.9-46.617500000113A131 Q371 N372 I378 G379A131-G375 VanDerWaalsContact CA-O 3.32Å; A131-G375 WeakPolarHBondContact CA-O 3.46Å; Q371-G375 PolarHBondContact O-N 3.27Å; N372-G375 PolarHBondContact O-N 3.23Å; G375-I378 PolarHBondContact O-N 3.14Å; G375-G379 PolarHBondContact O-N 2.73Å
376V99Very high98.8Very high0 Ų022.4 Ų22.40%011%0.114CC..Hα-helixtrans-63.4-44176.6171.10000110.7C133 G134 F169 L342 I364 N372 V374 I378 G379 C380C133-V376 HydrophobicContact CB-CG2 4.08Å; G134-V376 WeakPolarHBondContact CA-O 3.47Å; F169-V376 HydrophobicContact CD1-CG2 4.2Å; F169-V376 HydrophobicContact CD2-CG2 4.28Å; F169-V376 HydrophobicContact CE1-CG1 4.32Å; F169-V376 HydrophobicContact CE1-CG2 3.94Å; F169-V376 HydrophobicContact CE2-CG1 4.21Å; F169-V376 HydrophobicContact CE2-CG2 4.01Å; F169-V376 HydrophobicContact CG-CG2 4.37Å; F169-V376 HydrophobicContact CZ-CB 4.45Å; F169-V376 HydrophobicContact CZ-CG1 3.73Å; F169-V376 HydrophobicContact CZ-CG2 3.85Å; L342-V376 HydrophobicContact CD2-CB 4.23Å; L342-V376 HydrophobicContact CD2-CG1 3.68Å; I364-V376 HydrophobicContact CD1-CG1 4.47Å; N372-V376 WeakPolarHBondContact O-CB 3.49Å; N372-V376 VanDerWaalsContact O-CG2 3.27Å; N372-V376 WeakPolarHBondContact O-CG2 3.34Å; N372-V376 PolarHBondContact O-N 2.84Å; V374-V376 PolarHBondContact O-N 2.83Å; V376-I378 VanDerWaalsContact C-N 3.34Å; V376-I378 PolarHBondContact O-N 3.21Å; V376-G379 WeakPolarHBondContact O-CA 3.35Å; V376-G379 PolarHBondContact O-N 2.88Å; V376-G379 VanDerWaalsContact O-N 3.15Å; V376-C380 PolarHBondContact O-N 3.35Å; V376-C380 PolarHBondContact O-SG 3.26Å
377A98.9Very high98.8Very high0 Ų023.6 Ų23.60%012%0.121CC..Hα-helixtrans-59.5-43.5176.800000112.2L342 M373 V374 C380 A381 A388 A390 V414L342-A377 HydrophobicContact CD1-CB 4.14Å; L342-A377 HydrophobicContact CD2-CB 4.16Å; M373-A377 WeakPolarHBondContact O-CB 3.36Å; M373-A377 PolarHBondContact O-N 3.37Å; V374-A377 PolarHBondContact O-N 2.9Å; A377-C380 PolarHBondContact O-N 3.22Å; A377-A381 WeakPolarHBondContact O-CB 3.46Å; A377-A381 PolarHBondContact O-N 3.26Å; A377-A388 HydrophobicContact CB-CB 4.14Å; A377-A390 HydrophobicContact CB-CB 4.29Å; A377-V414 HydrophobicContact CB-CG1 4.3Å
378I98.9Very high98.8Very high9 Ų919.8 Ų19.85%0.04610%0.104CC..Hα-helixtrans-61.5-45.1174.2-68.5163.6000110.4V120 V374 G375 V376 C380 A381 T382 V414V120-I378 HydrophobicContact CG1-CG2 3.73Å; V374-I378 HydrophobicContact CG1-CD1 3.91Å; V374-I378 WeakPolarHBondContact O-CG1 3.34Å; V374-I378 PolarHBondContact O-N 3.41Å; G375-I378 PolarHBondContact O-N 3.14Å; V376-I378 VanDerWaalsContact C-N 3.34Å; V376-I378 PolarHBondContact O-N 3.21Å; I378-C380 PolarHBondContact O-N 3.33Å; I378-A381 PolarHBondContact O-N 2.62Å; I378-T382 WeakPolarHBondContact O-CG2 3.45Å; I378-T382 PolarHBondContact O-N 3.4Å; I378-V414 HydrophobicContact CG1-CG1 4.23Å; I378-V414 HydrophobicContact CG1-CG2 4.44Å
379G98.9Very high98.8Very high1 Ų113.5 Ų13.51%0.017%0.072CC..Hα-helixtrans-56.2-46.9175.300000113.3A131 G375 V376 A381 T382A131-G379 VanDerWaalsContact O-CA 3.29Å; A131-G379 WeakPolarHBondContact O-CA 3.38Å; G375-G379 PolarHBondContact O-N 2.73Å; V376-G379 WeakPolarHBondContact O-CA 3.35Å; V376-G379 PolarHBondContact O-N 2.88Å; V376-G379 VanDerWaalsContact O-N 3.15Å; G379-A381 VanDerWaalsContact C-N 3.31Å; G379-A381 PolarHBondContact O-N 3.23Å; G379-T382 PolarHBondContact O-N 2.84Å; G379-T382 PolarHBondContact O-OG1 2.97Å
380C98.9Very high98.8Very high0 Ų013 Ų130%07%0.068CC..Hα-helixtrans-64.8-31.4177.5-66.80000113.1G134 T138 V376 A377 I378 T386G134-C380 PolarHBondContact O-SG 2.97Å; T138-C380 WeakPolarHBondContact OG1-CA 3.41Å; T138-C380 PolarHBondContact OG1-SG 3Å; V376-C380 PolarHBondContact O-N 3.35Å; V376-C380 PolarHBondContact O-SG 3.26Å; A377-C380 PolarHBondContact O-N 3.22Å; I378-C380 PolarHBondContact O-N 3.33Å; C380-T386 WeakPolarHBondContact CB-OG1 3.35Å; C380-T386 PolarHBondContact O-N 3.3Å; C380-T386 PolarHBondContact O-OG1 3.33Å
381A98.8Very high98.8Very high6 Ų612.4 Ų12.45%0.057%0.065CC..Hα-helixtrans-80.4-17.8-179.900000113.4A377 I378 G379 D384 N413 V414A377-A381 WeakPolarHBondContact O-CB 3.46Å; A377-A381 PolarHBondContact O-N 3.26Å; I378-A381 PolarHBondContact O-N 2.62Å; G379-A381 VanDerWaalsContact C-N 3.31Å; G379-A381 PolarHBondContact O-N 3.23Å; A381-D384 PolarHBondContact O-N 2.85Å; A381-D384 VanDerWaalsContact O-N 3.17Å; A381-N413 WeakPolarHBondContact CB-O 3.26Å; A381-V414 HydrophobicContact CB-CG1 3.84Å
382T98.8Very high98.8Very high15 Ų1510.7 Ų10.79%0.0926%0.057CC..G310 helixtrans-55.9144.4179.464.70000111.7D119 V120 M135 I378 G379 D384 R385D119-T382 HydrophobicContact CB-CG2 4.17Å; V120-T382 HydrophobicContact CG1-CG2 3.72Å; M135-T382 HydrophobicContact CE-CG2 3.6Å; I378-T382 WeakPolarHBondContact O-CG2 3.45Å; I378-T382 PolarHBondContact O-N 3.4Å; G379-T382 PolarHBondContact O-N 2.84Å; G379-T382 PolarHBondContact O-OG1 2.97Å; T382-D384 PolarHBondContact O-N 3.27Å; T382-R385 VanDerWaalsContact O-CG 3.31Å; T382-R385 WeakPolarHBondContact O-CG 3.5Å; T382-R385 PolarHBondContact O-N 3.39Å
383R98.3Very high98.8Very high32 Ų3211.3 Ų11.312%0.1216%0.06CC..G310 helixtrans52.429.4-177.6-48.9-176.3-173.9-164.81.8113.7P63 R64 N65 D119 R385P63-R383 PolarHBondContact O-NH2 3.07Å; R64-R383 WeakPolarHBondContact O-CD 3.49Å; R64-R383 PolarHBondContact O-NH1 2.79Å; N65-R383 PolarHBondContact O-NH1 3.49Å; D119-R383 VanDerWaalsContact OD1-CG 3.3Å; D119-R383 WeakPolarHBondContact OD1-CG 3.43Å; D119-R383 IonicContact OD1-CZ 3.3Å; D119-R383 IonicContact OD1-NE 2.71Å; D119-R383 PolarHBondContact OD1-NE 3.38Å; D119-R383 IonicContact OD1-NH2 3.26Å; D119-R383 IonicContact OD2-CZ 3.62Å; D119-R383 IonicContact OD2-NE 3.07Å; D119-R383 PolarHBondContact OD2-NE 3.43Å; D119-R383 IonicContact OD2-NH2 3.15Å; D119-R383 PolarHBondContact OD2-NH2 3.24Å; R383-R385 HydrophobicContact CB-CG 4.42Å; R383-R385 WeakPolarHBondContact O-CD 3.35Å; R383-R385 PolarHBondContact O-N 3.17Å; R383-R385 VanDerWaalsContact O-N 3.12Å
384D98Very high98.8Very high82 Ų8211.4 Ų11.444%0.4396%0.06SC..G310 helixtrans54.629.5178-54-56.8000113.7A300 L302 A381 T382 T386A300-D384 HydrophobicContact CB-CB 4.09Å; A300-D384 WeakPolarHBondContact CB-O 3.24Å; L302-D384 HydrophobicContact CD2-CB 4.03Å; A381-D384 PolarHBondContact O-N 2.85Å; A381-D384 VanDerWaalsContact O-N 3.17Å; T382-D384 PolarHBondContact O-N 3.27Å; D384-T386 VanDerWaalsContact C-N 3.35Å; D384-T386 PolarHBondContact O-N 2.8Å
385R98.4Very high98.8Very high30 Ų3011.9 Ų11.911%0.1136%0.064CC..  trans-67.5-35.2-176.6-58.6-42.9-70.1171.5-0.7112.7T138 D143 A298 T382 R383T138-R385 HydrophobicContact CG2-CB 3.69Å; T138-R385 HydrophobicContact CG2-CG 4.02Å; D143-R385 VanDerWaalsContact CG-NH2 3.33Å; D143-R385 IonicContact OD1-CZ 3.8Å; D143-R385 VanDerWaalsContact OD1-CZ 3.3Å; D143-R385 IonicContact OD1-NE 3.07Å; D143-R385 PolarHBondContact OD1-NE 2.67Å; D143-R385 IonicContact OD1-NH2 2.74Å; D143-R385 PolarHBondContact OD1-NH2 3.48Å; D143-R385 IonicContact OD2-CZ 3.55Å; D143-R385 IonicContact OD2-NE 2.77Å; D143-R385 PolarHBondContact OD2-NE 3.27Å; D143-R385 VanDerWaalsContact OD2-NE 3.16Å; D143-R385 IonicContact OD2-NH2 3.68Å; A298-R385 VanDerWaalsContact O-CZ 3.32Å; A298-R385 PolarHBondContact O-NH1 3.32Å; A298-R385 PolarHBondContact O-NH2 3.36Å; T382-R385 VanDerWaalsContact O-CG 3.31Å; T382-R385 WeakPolarHBondContact O-CG 3.5Å; T382-R385 PolarHBondContact O-N 3.39Å; R383-R385 HydrophobicContact CB-CG 4.42Å; R383-R385 WeakPolarHBondContact O-CD 3.35Å; R383-R385 PolarHBondContact O-N 3.17Å; R383-R385 VanDerWaalsContact O-N 3.12Å
386T98.7Very high98.8Very high10 Ų1014.3 Ų14.36%0.0617%0.073CC..  trans-142.6162.8-178.669.70000111.6F142 V340 C380 D384F142-T386 HydrophobicContact CD2-CG2 3.72Å; F142-T386 HydrophobicContact CE2-CG2 4.1Å; V340-T386 HydrophobicContact CG1-CG2 3.98Å; V340-T386 HydrophobicContact CG2-CG2 4.31Å; C380-T386 WeakPolarHBondContact CB-OG1 3.35Å; C380-T386 PolarHBondContact O-N 3.3Å; C380-T386 PolarHBondContact O-OG1 3.33Å; D384-T386 VanDerWaalsContact C-N 3.35Å; D384-T386 PolarHBondContact O-N 2.8Å
387V98.8Very high98.8Very high28 Ų2814.3 Ų14.317%0.177%0.073CC..EExtended strand (participates in β ladder)trans-109.698.4166.1179.70000107.5I305 K338 V339 V340 F389 A466I305-V387 HydrophobicContact CD1-CB 3.98Å; I305-V387 HydrophobicContact CD1-CG1 4.2Å; I305-V387 HydrophobicContact CD1-CG2 3.63Å; K338-V387 HydrophobicContact CB-CG2 4.33Å; K338-V387 PolarHBondContact O-N 3.17Å; V339-V387 WeakPolarHBondContact CA-O 3.47Å; V340-V387 PolarHBondContact N-O 2.91Å; V340-V387 VanDerWaalsContact N-O 3.08Å; V387-F389 HydrophobicContact CG1-CE2 3.96Å; V387-A466 HydrophobicContact CG1-CB 4.29Å
388A98.8Very high98.8Very high0 Ų017.3 Ų17.30%09%0.094CC..EExtended strand (participates in β ladder)trans-85.9135.4-171.800000112.5V340 L342 A377 N415V340-A388 HydrophobicContact CG2-CB 3.94Å; L342-A388 HydrophobicContact CD1-CB 3.93Å; A377-A388 HydrophobicContact CB-CB 4.14Å; A388-N415 WeakPolarHBondContact O-CB 3.31Å; A388-N415 PolarHBondContact O-N 3Å; A388-N415 PolarHBondContact O-ND2 3.28Å; A388-N415 VanDerWaalsContact O-ND2 3.07Å
389F98.9Very high98.8Very high0 Ų024.4 Ų24.40%012%0.121CC..EExtended strand (participates in β ladder)trans-118.4107.2168.9-76.4-98.2000109.4Y325 L329 L332 V339 V340 A341 L342 V387 N415 V417 V462 S465 A466Y325-F389 HydrophobicContact CE2-CD1 4.37Å; L329-F389 HydrophobicContact CD1-CB 3.74Å; L329-F389 HydrophobicContact CD1-CD1 3.9Å; L329-F389 HydrophobicContact CD1-CD2 3.66Å; L329-F389 HydrophobicContact CD1-CE1 4.44Å; L329-F389 HydrophobicContact CD1-CE2 4.22Å; L329-F389 HydrophobicContact CD1-CG 3.48Å; L329-F389 VanDerWaalsContact CD1-CG 3.48Å; L329-F389 HydrophobicContact CD2-CB 4.35Å; L332-F389 HydrophobicContact CD2-CE2 4.08Å; L332-F389 HydrophobicContact CD2-CZ 4.11Å; V339-F389 HydrophobicContact CG1-CD2 4.04Å; V339-F389 HydrophobicContact CG1-CE2 4.27Å; V340-F389 PolarHBondContact O-N 2.89Å; A341-F389 CarbonylContact C-O 3.49Å; A341-F389 WeakPolarHBondContact CA-O 3.29Å; L342-F389 PolarHBondContact N-O 3.26Å; V387-F389 HydrophobicContact CG1-CE2 3.96Å; F389-N415 CarbonylContact C-O 3.57Å; F389-N415 VanDerWaalsContact CA-O 3.32Å; F389-N415 WeakPolarHBondContact CA-O 3.49Å; F389-N415 HydrophobicContact CD1-CB 3.41Å; F389-N415 VanDerWaalsContact CD1-CB 3.41Å; F389-N415 HydrophobicContact CD2-CB 4.26Å; F389-N415 HydrophobicContact CE1-CB 3.47Å; F389-N415 VanDerWaalsContact CE1-CB 3.47Å; F389-N415 HydrophobicContact CE2-CB 4.32Å; F389-N415 HydrophobicContact CG-CB 3.83Å; F389-N415 HydrophobicContact CZ-CB 3.94Å; F389-V417 HydrophobicContact CD1-CG2 4.15Å; F389-V462 HydrophobicContact CE1-CG1 4.14Å; F389-V462 HydrophobicContact CZ-CG1 4.28Å; F389-S465 WeakPolarHBondContact CE1-OG 3.36Å; F389-A466 HydrophobicContact CE2-CB 4.17Å; F389-A466 HydrophobicContact CZ-CB 3.94Å
390A98.9Very high98.8Very high0 Ų024.4 Ų24.40%012%0.12CC..EExtended strand (participates in β ladder)trans-100.6133.1174.500000110.6L342 M373 A377 N415 L416 V417L342-A390 HydrophobicContact CB-CB 4.15Å; L342-A390 CarbonylContact O-C 3.38Å; L342-A390 WeakPolarHBondContact O-CA 3.4Å; M373-A390 HydrophobicContact CE-CB 4.3Å; M373-A390 HydrophobicContact CG-CB 4.02Å; M373-A390 HydrophobicContact SD-CB 4.09Å; A377-A390 HydrophobicContact CB-CB 4.29Å; A390-N415 PolarHBondContact N-O 3.19Å; A390-L416 HydrophobicContact CB-CD2 3.95Å; A390-L416 CarbonylContact O-C 3.55Å; A390-L416 WeakPolarHBondContact O-CA 3.48Å; A390-V417 PolarHBondContact O-N 2.92Å
391S99Very high98.8Very high0 Ų028.6 Ų28.60%014%0.137CC..EExtended strand (participates in β ladder)trans-129.1140.3-177.852.60000114Y325 L342 D343 G344 S352 V417Y325-S391 WeakPolarHBondContact OH-CB 3.06Å; Y325-S391 PolarHBondContact OH-OG 3.36Å; L342-S391 PolarHBondContact O-N 2.92Å; L342-S391 PolarHBondContact O-OG 3.36Å; D343-S391 WeakPolarHBondContact CA-O 3.27Å; D343-S391 VanDerWaalsContact CG-O 3.22Å; D343-S391 PolarHBondContact OD2-OG 2.86Å; G344-S391 PolarHBondContact N-O 3.47Å; S352-S391 WeakPolarHBondContact CB-OG 3.13Å; S391-V417 VanDerWaalsContact CA-O 3.3Å; S391-V417 WeakPolarHBondContact CA-O 3.08Å
392T98.9Very high98.8Very high0 Ų031 Ų310%015%0.148CC..EExtended strand (participates in β ladder)trans-156.6-165.4167.9-175.40000108.5T346 E370 M373 F396 F397 V417 S419T346-T392 WeakPolarHBondContact OG1-CA 3.11Å; E370-T392 HydrophobicContact CG-CG2 4.06Å; M373-T392 HydrophobicContact CE-CG2 3.84Å; T392-F396 HydrophobicContact CG2-CB 4.23Å; T392-F397 HydrophobicContact CG2-CD1 3.99Å; T392-F397 HydrophobicContact CG2-CD2 4.07Å; T392-F397 HydrophobicContact CG2-CE1 3.84Å; T392-F397 HydrophobicContact CG2-CE2 3.91Å; T392-F397 HydrophobicContact CG2-CG 4.1Å; T392-F397 HydrophobicContact CG2-CZ 3.79Å; T392-V417 PolarHBondContact N-O 3.37Å; T392-S419 PolarHBondContact O-N 2.92Å; T392-S419 PolarHBondContact O-OG 3.3Å
393F98.9Very high98.8Very high16 Ų1630.6 Ų30.67%0.0715%0.146CC..EExtended strand (participates in β ladder)trans-73.6138.9168.5-68.721.3000107.7T346 A395 F396 F397 S419 H420 Q432T346-F393 HydrophobicContact CG2-CD1 4.14Å; T346-F393 HydrophobicContact CG2-CE1 4.08Å; F393-A395 PolarHBondContact O-N 3.45Å; F393-A395 VanDerWaalsContact O-N 3.09Å; F393-F396 HydrophobicContact CB-CD2 3.66Å; F393-F396 HydrophobicContact CB-CE2 3.88Å; F393-F396 HydrophobicContact CB-CG 4.25Å; F393-F396 HydrophobicContact CD2-CD2 4.47Å; F393-F396 AromaticContact CD2-CE2 3.82Å; F393-F396 HydrophobicContact CD2-CE2 3.82Å; F393-F396 HydrophobicContact CD2-CZ 4.28Å; F393-F396 HydrophobicContact CG-CD2 4.1Å; F393-F396 AromaticContact CG-CE2 3.88Å; F393-F396 HydrophobicContact CG-CE2 3.88Å; F393-F396 PolarHBondContact O-N 3.47Å; F393-F397 PolarHBondContact O-N 2.97Å; F393-S419 CarbonylContact C-O 3.39Å; F393-S419 WeakPolarHBondContact CA-O 3.27Å; F393-H420 HydrophobicContact CB-CB 4.22Å; F393-H420 HydrophobicContact CD1-CB 4.34Å; F393-H420 AromaticContact CD1-CE1 3.98Å; F393-H420 AromaticContact CD1-CG 3.93Å; F393-H420 AromaticContact CD1-ND1 3.46Å; F393-H420 WeakPolarHBondContact CD1-ND1 3.29Å; F393-H420 HydrophobicContact CD2-CB 3.61Å; F393-H420 AromaticContact CD2-CG 3.64Å; F393-H420 AromaticContact CE1-CE1 3.36Å; F393-H420 WeakPolarHBondContact CE1-CE1 3.36Å; F393-H420 AromaticContact CE1-CG 3.87Å; F393-H420 AromaticContact CE1-ND1 3.33Å; F393-H420 VanDerWaalsContact CE1-ND1 3.33Å; F393-H420 WeakPolarHBondContact CE1-ND1 3.35Å; F393-H420 AromaticContact CE1-NE2 3.94Å; F393-H420 HydrophobicContact CE2-CB 4Å; F393-H420 AromaticContact CE2-CD2 3.52Å; F393-H420 AromaticContact CE2-CG 3.55Å; F393-H420 AromaticContact CE2-ND1 3.91Å; F393-H420 AromaticContact CE2-NE2 3.96Å; F393-H420 HydrophobicContact CG-CB 3.8Å; F393-H420 AromaticContact CG-CG 3.84Å; F393-H420 AromaticContact CG-ND1 3.84Å; F393-H420 AromaticContact CZ-CD2 3.59Å; F393-H420 AromaticContact CZ-CE1 3.43Å; F393-H420 VanDerWaalsContact CZ-CE1 3.43Å; F393-H420 WeakPolarHBondContact CZ-CE1 3.36Å; F393-H420 AromaticContact CZ-CG 3.67Å; F393-H420 AromaticContact CZ-ND1 3.57Å; F393-H420 AromaticContact CZ-NE2 3.5Å; F393-Q432 HydrophobicContact CD2-CB 4.07Å; F393-Q432 HydrophobicContact CD2-CG 4.03Å; F393-Q432 HydrophobicContact CE2-CB 4.22Å; F393-Q432 HydrophobicContact CE2-CG 3.91Å
394A98.9Very high98.8Very high2 Ų229.1 Ų29.12%0.01714%0.14CC..G310 helixtrans-54.7-33.4179.900000111.8F396 F397 S419 A434 D437 F473A394-F396 VanDerWaalsContact C-N 3.3Å; A394-F396 PolarHBondContact O-N 3.09Å; A394-F397 PolarHBondContact O-N 3.04Å; A394-S419 WeakPolarHBondContact CB-O 3.23Å; A394-S419 PolarHBondContact N-O 2.89Å; A394-A434 HydrophobicContact CB-CB 3.28Å; A394-D437 HydrophobicContact CB-CB 4.12Å; A394-F473 HydrophobicContact CB-CZ 4.07Å
395A98.9Very high98.9Very high11 Ų1129.7 Ų29.79%0.09114%0.136CC..G310 helixtrans-58.7-39.8175.100000112.1F393 F397 S398 A434F393-A395 PolarHBondContact O-N 3.45Å; F393-A395 VanDerWaalsContact O-N 3.09Å; A395-F397 VanDerWaalsContact C-N 3.33Å; A395-F397 PolarHBondContact O-N 3.47Å; A395-S398 VanDerWaalsContact O-CB 3.27Å; A395-S398 WeakPolarHBondContact O-CB 3.31Å; A395-S398 PolarHBondContact O-N 2.96Å; A395-S398 PolarHBondContact O-OG 3.28Å; A395-A434 HydrophobicContact CB-CB 4.12Å
396F98.9Very high98.9Very high58 Ų5828.7 Ų28.725%0.25413%0.133SC..G310 helixtrans-81.1-11.4-176-54.5-32.2000113.4E370 T392 F393 A394 S398 R399 Q432E370-F396 HydrophobicContact CG-CB 4.07Å; T392-F396 HydrophobicContact CG2-CB 4.23Å; F393-F396 HydrophobicContact CB-CD2 3.66Å; F393-F396 HydrophobicContact CB-CE2 3.88Å; F393-F396 HydrophobicContact CB-CG 4.25Å; F393-F396 HydrophobicContact CD2-CD2 4.47Å; F393-F396 AromaticContact CD2-CE2 3.82Å; F393-F396 HydrophobicContact CD2-CE2 3.82Å; F393-F396 HydrophobicContact CD2-CZ 4.28Å; F393-F396 HydrophobicContact CG-CD2 4.1Å; F393-F396 AromaticContact CG-CE2 3.88Å; F393-F396 HydrophobicContact CG-CE2 3.88Å; F393-F396 PolarHBondContact O-N 3.47Å; A394-F396 VanDerWaalsContact C-N 3.3Å; A394-F396 PolarHBondContact O-N 3.09Å; F396-S398 PolarHBondContact O-N 3.3Å; F396-R399 WeakPolarHBondContact O-CB 3.43Å; F396-R399 PolarHBondContact O-N 3.11Å; F396-Q432 HydrophobicContact CZ-CG 4.21Å
397F98.9Very high98.9Very high0 Ų028.2 Ų28.20%013%0.13CC..G310 helixtrans-65.3-19165.7-77.8-56.4000113M373 V374 T392 F393 A394 A395 R399 A400 Y401 I404 L416 M440 F441 F473M373-F397 HydrophobicContact CE-CE1 3.76Å; M373-F397 HydrophobicContact CE-CZ 4.28Å; V374-F397 HydrophobicContact CG2-CD1 4.3Å; V374-F397 HydrophobicContact CG2-CE1 4.15Å; T392-F397 HydrophobicContact CG2-CD1 3.99Å; T392-F397 HydrophobicContact CG2-CD2 4.07Å; T392-F397 HydrophobicContact CG2-CE1 3.84Å; T392-F397 HydrophobicContact CG2-CE2 3.91Å; T392-F397 HydrophobicContact CG2-CG 4.1Å; T392-F397 HydrophobicContact CG2-CZ 3.79Å; F393-F397 PolarHBondContact O-N 2.97Å; A394-F397 PolarHBondContact O-N 3.04Å; A395-F397 VanDerWaalsContact C-N 3.33Å; A395-F397 PolarHBondContact O-N 3.47Å; F397-R399 PolarHBondContact O-N 2.93Å; F397-A400 CarbonylContact O-C 3.59Å; F397-A400 PolarHBondContact O-N 3.17Å; F397-Y401 PolarHBondContact O-N 2.84Å; F397-I404 HydrophobicContact CB-CD1 4.09Å; F397-I404 HydrophobicContact CD1-CD1 4.13Å; F397-I404 HydrophobicContact CG-CD1 4.4Å; F397-L416 HydrophobicContact CE1-CB 4.32Å; F397-L416 HydrophobicContact CE1-CD2 4.09Å; F397-L416 HydrophobicContact CE2-CB 4.27Å; F397-L416 HydrophobicContact CZ-CB 3.95Å; F397-L416 HydrophobicContact CZ-CD2 4.33Å; F397-M440 HydrophobicContact CB-CE 3.74Å; F397-F441 HydrophobicContact CB-CE2 4.16Å; F397-F441 HydrophobicContact CB-CZ 4.01Å; F397-F441 HydrophobicContact CD2-CE2 4.33Å; F397-F441 HydrophobicContact CD2-CZ 4.14Å; F397-F441 HydrophobicContact CG-CE2 4.47Å; F397-F441 HydrophobicContact CG-CZ 4.07Å; F397-F473 HydrophobicContact CD2-CE2 4.29Å
398S98.8Very high98.9Very high64 Ų6427.3 Ų27.345%0.44813%0.125SC..G310 helixtrans-56.9-32.3167.967.20000112.2A395 F396 A400 Y401A395-S398 VanDerWaalsContact O-CB 3.27Å; A395-S398 WeakPolarHBondContact O-CB 3.31Å; A395-S398 PolarHBondContact O-N 2.96Å; A395-S398 PolarHBondContact O-OG 3.28Å; F396-S398 PolarHBondContact O-N 3.3Å; S398-A400 PolarHBondContact O-N 2.95Å; S398-Y401 PolarHBondContact O-N 2.75Å
399R98.9Very high98.9Very high158 Ų15830.6 Ų30.660%0.59614%0.142SC*.G310 helixtrans-65.6-24.8175.4-168.956.1152.2-92.7-6.7112.7E370 Q371 F396 F397E370-R399 HydrophobicContact CB-CB 4.3Å; Q371-R399 HydrophobicContact CG-CG 4.45Å; Q371-R399 WeakPolarHBondContact CG-O 3.32Å; F396-R399 WeakPolarHBondContact O-CB 3.43Å; F396-R399 PolarHBondContact O-N 3.11Å; F397-R399 PolarHBondContact O-N 2.93Å
400A98.9Very high98.9Very high0 Ų031 Ų310%015%0.145CC..G310 helixtrans-112.116.3-17800000113.1E370 V374 F397 S398 D402 Q403 I404E370-A400 HydrophobicContact CB-CB 4.15Å; E370-A400 WeakPolarHBondContact O-CB 3.05Å; V374-A400 HydrophobicContact CB-CB 4.25Å; V374-A400 HydrophobicContact CG2-CB 3.68Å; F397-A400 CarbonylContact O-C 3.59Å; F397-A400 PolarHBondContact O-N 3.17Å; S398-A400 PolarHBondContact O-N 2.95Å; A400-D402 VanDerWaalsContact C-N 3.28Å; A400-D402 PolarHBondContact O-N 2.74Å; A400-Q403 PolarHBondContact O-N 2.92Å; A400-Q403 VanDerWaalsContact O-N 3.07Å; A400-Q403 PolarHBondContact O-OE1 3.23Å; A400-I404 WeakPolarHBondContact O-CG1 3.19Å; A400-I404 PolarHBondContact O-N 3.25Å
401Y98.9Very high98.9Very high89 Ų8936.4 Ų36.435%0.34917%0.17SC..Hα-helixtrans-59.8-38.3-171.6-175.4-153.5000112.5F397 S398 Q403 I404 R405 M440 I444F397-Y401 PolarHBondContact O-N 2.84Å; S398-Y401 PolarHBondContact O-N 2.75Å; Y401-Q403 PolarHBondContact O-N 3.44Å; Y401-I404 PolarHBondContact O-N 3.46Å; Y401-R405 WeakPolarHBondContact O-CB 3.18Å; Y401-R405 PolarHBondContact O-N 3.38Å; Y401-M440 HydrophobicContact CD1-CG 4.08Å; Y401-M440 HydrophobicContact CD1-SD 4.38Å; Y401-M440 HydrophobicContact CD2-CG 3.24Å; Y401-M440 HydrophobicContact CD2-SD 3.66Å; Y401-M440 HydrophobicContact CE1-CG 4.09Å; Y401-M440 HydrophobicContact CE2-CB 4.4Å; Y401-M440 HydrophobicContact CE2-CG 3.25Å; Y401-M440 HydrophobicContact CE2-SD 4.3Å; Y401-M440 HydrophobicContact CG-CG 3.69Å; Y401-M440 HydrophobicContact CG-SD 3.71Å; Y401-I444 HydrophobicContact CD2-CD1 4.2Å; Y401-I444 HydrophobicContact CE2-CD1 3.52Å; Y401-I444 HydrophobicContact CE2-CG1 4.13Å
402D98.9Very high98.9Very high55 Ų5536.9 Ų36.929%0.29417%0.174SC..Hα-helixtrans-68.7-34.1177.9-166.937.9000112.7S124 Q127 A400 R405 M406S124-D402 WeakPolarHBondContact CB-OD2 3.18Å; S124-D402 PolarHBondContact OG-OD2 3.14Å; Q127-D402 VanDerWaalsContact NE2-CG 3.29Å; Q127-D402 PolarHBondContact NE2-O 2.8Å; Q127-D402 PolarHBondContact NE2-OD2 2.81Å; A400-D402 VanDerWaalsContact C-N 3.28Å; A400-D402 PolarHBondContact O-N 2.74Å; D402-R405 PolarHBondContact O-N 3.24Å; D402-R405 IonicContact OD1-CZ 2.63Å; D402-R405 IonicContact OD1-NE 3.43Å; D402-R405 PolarHBondContact OD1-NE 2.95Å; D402-R405 IonicContact OD1-NH2 3.74Å; D402-R405 PolarHBondContact OD1-NH2 2.78Å; D402-M406 WeakPolarHBondContact O-CB 3.32Å; D402-M406 VanDerWaalsContact O-CG 3.32Å; D402-M406 WeakPolarHBondContact O-CG 3.39Å; D402-M406 PolarHBondContact O-N 2.79Å
403Q98.9Very high98.8Very high8 Ų839.2 Ų39.24%0.03719%0.186CC..Hα-helixtrans-68.2-38.1172.5-69.474.820.300111.4Q127 Q371 V374 A400 Y401 M406 G407Q127-Q403 HydrophobicContact CG-CG 4.23Å; Q371-Q403 HydrophobicContact CB-CG 4.45Å; V374-Q403 HydrophobicContact CB-CB 3.99Å; V374-Q403 HydrophobicContact CG1-CB 3.71Å; A400-Q403 PolarHBondContact O-N 2.92Å; A400-Q403 VanDerWaalsContact O-N 3.07Å; A400-Q403 PolarHBondContact O-OE1 3.23Å; Y401-Q403 PolarHBondContact O-N 3.44Å; Q403-M406 PolarHBondContact O-N 3.5Å; Q403-G407 PolarHBondContact O-N 3.3Å
404I98.9Very high98.8Very high0 Ų038.5 Ų38.50%018%0.183CC..Hα-helixtrans-65-44.9175.2-62.6165.7000110.3V374 F397 A400 Y401 M406 G407 A408 L416 M440 F441 I444 I471V374-I404 HydrophobicContact CG1-CG1 4.02Å; V374-I404 HydrophobicContact CG2-CG1 4.3Å; F397-I404 HydrophobicContact CB-CD1 4.09Å; F397-I404 HydrophobicContact CD1-CD1 4.13Å; F397-I404 HydrophobicContact CG-CD1 4.4Å; A400-I404 WeakPolarHBondContact O-CG1 3.19Å; A400-I404 PolarHBondContact O-N 3.25Å; Y401-I404 PolarHBondContact O-N 3.46Å; I404-M406 PolarHBondContact O-N 2.9Å; I404-G407 PolarHBondContact O-N 2.99Å; I404-A408 PolarHBondContact O-N 3.48Å; I404-A408 VanDerWaalsContact O-N 3.12Å; I404-L416 HydrophobicContact CD1-CD1 3.98Å; I404-L416 HydrophobicContact CG1-CD1 3.74Å; I404-L416 HydrophobicContact CG2-CD1 4.1Å; I404-M440 HydrophobicContact CD1-CE 4.26Å; I404-F441 HydrophobicContact CD1-CE1 3.81Å; I404-F441 HydrophobicContact CD1-CZ 3.76Å; I404-F441 HydrophobicContact CG2-CD1 4.3Å; I404-F441 HydrophobicContact CG2-CE1 3.86Å; I404-I444 HydrophobicContact CG2-CD1 4.03Å; I404-I444 HydrophobicContact CG2-CG1 3.86Å; I404-I471 HydrophobicContact CG2-CG2 4.22Å
405R98.9Very high98.8Very high95 Ų9538.6 Ų38.636%0.35818%0.183SC..Hα-helixtrans-57.9-48.3174.6-174.7-167.867.980.41.6111.4Y401 D402 G407 A408 I409 I444Y401-R405 WeakPolarHBondContact O-CB 3.18Å; Y401-R405 PolarHBondContact O-N 3.38Å; D402-R405 PolarHBondContact O-N 3.24Å; D402-R405 IonicContact OD1-CZ 2.63Å; D402-R405 IonicContact OD1-NE 3.43Å; D402-R405 PolarHBondContact OD1-NE 2.95Å; D402-R405 IonicContact OD1-NH2 3.74Å; D402-R405 PolarHBondContact OD1-NH2 2.78Å; R405-G407 VanDerWaalsContact C-N 3.3Å; R405-G407 PolarHBondContact O-N 3.37Å; R405-A408 PolarHBondContact O-N 3.3Å; R405-I409 HydrophobicContact CG-CD1 4.44Å; R405-I409 PolarHBondContact O-N 3.49Å; R405-I444 HydrophobicContact CB-CD1 4.12Å
406M98.9Very high98.8Very high8 Ų838 Ų384%0.03918%0.179CC..Hα-helixtrans-68.9-27.7177-72.1-57.7-61.300112.8A121 D402 Q403 I404 I409 S410A121-M406 VanDerWaalsContact C-CE 3.43Å; A121-M406 HydrophobicContact CB-CE 3.64Å; A121-M406 WeakPolarHBondContact O-CE 3.4Å; D402-M406 WeakPolarHBondContact O-CB 3.32Å; D402-M406 VanDerWaalsContact O-CG 3.32Å; D402-M406 WeakPolarHBondContact O-CG 3.39Å; D402-M406 PolarHBondContact O-N 2.79Å; Q403-M406 PolarHBondContact O-N 3.5Å; I404-M406 PolarHBondContact O-N 2.9Å; M406-I409 PolarHBondContact O-N 3.12Å; M406-I409 HydrophobicContact SD-CD1 3.73Å; M406-S410 VanDerWaalsContact O-CB 3.28Å; M406-S410 WeakPolarHBondContact O-CB 3.35Å; M406-S410 PolarHBondContact O-N 3.5Å; M406-S410 PolarHBondContact O-OG 2.89Å
407G98.8Very high98.8Very high0 Ų035.3 Ų35.30%017%0.167CC..Hα-helixtrans-61.1-42.4170.600000112.4Q403 I404 R405 S410 Q411 S412Q403-G407 PolarHBondContact O-N 3.3Å; I404-G407 PolarHBondContact O-N 2.99Å; R405-G407 VanDerWaalsContact C-N 3.3Å; R405-G407 PolarHBondContact O-N 3.37Å; G407-S410 CarbonylContact O-C 3.55Å; G407-S410 WeakPolarHBondContact O-CB 3.47Å; G407-S410 PolarHBondContact O-N 2.85Å; G407-Q411 PolarHBondContact O-N 3.35Å; G407-S412 VanDerWaalsContact O-CB 3.28Å; G407-S412 WeakPolarHBondContact O-CB 3.05Å; G407-S412 PolarHBondContact O-N 3.39Å
408A98.8Very high98.8Very high9 Ų935.3 Ų35.37%0.07417%0.167CC..Hα-helixtrans-66.7-41.1174.100000112.6I404 R405 S410 Q411 I444 T446 I471I404-A408 PolarHBondContact O-N 3.48Å; I404-A408 VanDerWaalsContact O-N 3.12Å; R405-A408 PolarHBondContact O-N 3.3Å; A408-S410 PolarHBondContact O-N 3Å; A408-Q411 PolarHBondContact O-N 2.88Å; A408-I444 HydrophobicContact CB-CG2 3.58Å; A408-T446 HydrophobicContact CB-CG2 4.47Å; A408-T446 VanDerWaalsContact CB-OG1 3.31Å; A408-T446 WeakPolarHBondContact CB-OG1 3.35Å; A408-I471 HydrophobicContact CB-CG1 4.14Å
409I98.8Very high98.8Very high69 Ų6932.3 Ų32.335%0.35415%0.146SC..Hα-helixtrans-64.1-32.8174.2-64.5165.7000110.9T112 A121 R405 M406 Q411T112-I409 HydrophobicContact CG2-CG2 4.26Å; A121-I409 HydrophobicContact CB-CB 4.4Å; A121-I409 HydrophobicContact CB-CG2 3.69Å; R405-I409 HydrophobicContact CG-CD1 4.44Å; R405-I409 PolarHBondContact O-N 3.49Å; M406-I409 PolarHBondContact O-N 3.12Å; M406-I409 HydrophobicContact SD-CD1 3.73Å; I409-Q411 PolarHBondContact O-N 2.86Å
410S98.8Very high98.8Very high9 Ų925 Ų256%0.06312%0.119CC..THydrogen-bonded Turntrans-75.40.7173.1-55.40000113.4P113 A121 M406 G407 A408 S412P113-S410 WeakPolarHBondContact CG-O 3.35Å; A121-S410 PolarHBondContact N-OG 3.47Å; M406-S410 VanDerWaalsContact O-CB 3.28Å; M406-S410 WeakPolarHBondContact O-CB 3.35Å; M406-S410 PolarHBondContact O-N 3.5Å; M406-S410 PolarHBondContact O-OG 2.89Å; G407-S410 CarbonylContact O-C 3.55Å; G407-S410 WeakPolarHBondContact O-CB 3.47Å; G407-S410 PolarHBondContact O-N 2.85Å; A408-S410 PolarHBondContact O-N 3Å; S410-S412 PolarHBondContact O-N 3.25Å; S410-S412 VanDerWaalsContact O-N 3.13Å
411Q98.4Very high98.8Very high113 Ų11325 Ų2553%0.52812%0.119SC..THydrogen-bonded Turntrans52.834.3-175.7-52.8176.516.500112.2G407 A408 I409G407-Q411 PolarHBondContact O-N 3.35Å; A408-Q411 PolarHBondContact O-N 2.88Å; I409-Q411 PolarHBondContact O-N 2.86Å
412S98.5Very high98.8Very high11 Ų1120.8 Ų20.88%0.07710%0.102CC..  trans-75.8148.3-175.2-169.90000112G407 S410 G470G407-S412 VanDerWaalsContact O-CB 3.28Å; G407-S412 WeakPolarHBondContact O-CB 3.05Å; G407-S412 PolarHBondContact O-N 3.39Å; S410-S412 PolarHBondContact O-N 3.25Å; S410-S412 VanDerWaalsContact O-N 3.13Å; S412-G470 CarbonylContact O-C 3.58Å; S412-G470 VanDerWaalsContact O-CA 3.27Å; S412-G470 WeakPolarHBondContact O-CA 3.48Å
413N98.1Very high98.8Very high48 Ų4818.1 Ų18.126%0.2579%0.088SC..  trans-106.890175-57-48.5000108.9A381 K469 G470A381-N413 WeakPolarHBondContact CB-O 3.26Å; N413-K469 WeakPolarHBondContact OD1-CA 3.41Å; N413-K469 WeakPolarHBondContact OD1-CB 3.19Å; N413-G470 WeakPolarHBondContact CA-O 3.48Å; N413-G470 PolarHBondContact OD1-N 3.1Å
414V98.4Very high98.8Very high1 Ų117.8 Ų17.81%0.0069%0.087CC..EExtended strand (participates in β ladder)trans-133141.8-178.7-68.40000111.5A377 I378 A381 G470 I471 C472A377-V414 HydrophobicContact CB-CG1 4.3Å; I378-V414 HydrophobicContact CG1-CG1 4.23Å; I378-V414 HydrophobicContact CG1-CG2 4.44Å; A381-V414 HydrophobicContact CB-CG1 3.84Å; V414-G470 PolarHBondContact N-O 3Å; V414-I471 HydrophobicContact CG2-CD1 3.37Å; V414-C472 PolarHBondContact O-N 3.1Å
415N98.9Very high98.8Very high4 Ų417.8 Ų17.82%0.0219%0.087CC..EExtended strand (participates in β ladder)trans-103.8125.8177.9-52.3-78.5000109.3A388 F389 A390 S465 C472A388-N415 WeakPolarHBondContact O-CB 3.31Å; A388-N415 PolarHBondContact O-N 3Å; A388-N415 PolarHBondContact O-ND2 3.28Å; A388-N415 VanDerWaalsContact O-ND2 3.07Å; F389-N415 CarbonylContact C-O 3.57Å; F389-N415 VanDerWaalsContact CA-O 3.32Å; F389-N415 WeakPolarHBondContact CA-O 3.49Å; F389-N415 HydrophobicContact CD1-CB 3.41Å; F389-N415 VanDerWaalsContact CD1-CB 3.41Å; F389-N415 HydrophobicContact CD2-CB 4.26Å; F389-N415 HydrophobicContact CE1-CB 3.47Å; F389-N415 VanDerWaalsContact CE1-CB 3.47Å; F389-N415 HydrophobicContact CE2-CB 4.32Å; F389-N415 HydrophobicContact CG-CB 3.83Å; F389-N415 HydrophobicContact CZ-CB 3.94Å; A390-N415 PolarHBondContact N-O 3.19Å; N415-S465 WeakPolarHBondContact OD1-CB 3.28Å; N415-S465 PolarHBondContact OD1-O 2.89Å; N415-C472 CarbonylContact C-O 3.51Å; N415-C472 WeakPolarHBondContact CA-O 3.46Å; N415-C472 WeakPolarHBondContact OD1-CB 3.41Å
416L98.9Very high98.7Very high0 Ų013.3 Ų13.30%07%0.069CC..EExtended strand (participates in β ladder)trans-118.1120-177.1-57.2176.2000108.1V374 A390 F397 I404 F441 I471 C472 F473 I474V374-L416 HydrophobicContact CG2-CD2 4.3Å; A390-L416 HydrophobicContact CB-CD2 3.95Å; A390-L416 CarbonylContact O-C 3.55Å; A390-L416 WeakPolarHBondContact O-CA 3.48Å; F397-L416 HydrophobicContact CE1-CB 4.32Å; F397-L416 HydrophobicContact CE1-CD2 4.09Å; F397-L416 HydrophobicContact CE2-CB 4.27Å; F397-L416 HydrophobicContact CZ-CB 3.95Å; F397-L416 HydrophobicContact CZ-CD2 4.33Å; I404-L416 HydrophobicContact CD1-CD1 3.98Å; I404-L416 HydrophobicContact CG1-CD1 3.74Å; I404-L416 HydrophobicContact CG2-CD1 4.1Å; L416-F441 HydrophobicContact CB-CE1 4.41Å; L416-F441 HydrophobicContact CB-CZ 4.37Å; L416-F441 HydrophobicContact CD1-CE1 3.67Å; L416-F441 HydrophobicContact CD1-CZ 4.12Å; L416-I471 HydrophobicContact CD1-CG2 3.89Å; L416-C472 PolarHBondContact N-O 2.87Å; L416-F473 HydrophobicContact CB-CD2 4.42Å; L416-F473 CarbonylContact O-C 3.44Å; L416-F473 VanDerWaalsContact O-CA 3.29Å; L416-F473 WeakPolarHBondContact O-CA 3.48Å; L416-F473 VanDerWaalsContact O-CD2 3.3Å; L416-F473 WeakPolarHBondContact O-CD2 3.04Å; L416-I474 PolarHBondContact O-N 3.32Å
417V98.9Very high98.7Very high1 Ų117.7 Ų17.71%0.0069%0.09CC..EExtended strand (participates in β ladder)trans-115.5106.6-175.7-174.30000109.8Y325 F389 A390 S391 T392 I474 T476Y325-V417 HydrophobicContact CD1-CG1 3.76Å; Y325-V417 HydrophobicContact CD2-CB 4.29Å; Y325-V417 HydrophobicContact CD2-CG1 3.74Å; Y325-V417 HydrophobicContact CD2-CG2 4Å; Y325-V417 HydrophobicContact CE1-CB 4.1Å; Y325-V417 HydrophobicContact CE1-CG1 3.8Å; Y325-V417 HydrophobicContact CE2-CB 3.84Å; Y325-V417 HydrophobicContact CE2-CG1 3.81Å; Y325-V417 HydrophobicContact CE2-CG2 3.45Å; Y325-V417 VanDerWaalsContact CE2-CG2 3.45Å; Y325-V417 HydrophobicContact CG-CG1 3.71Å; F389-V417 HydrophobicContact CD1-CG2 4.15Å; A390-V417 PolarHBondContact O-N 2.92Å; S391-V417 VanDerWaalsContact CA-O 3.3Å; S391-V417 WeakPolarHBondContact CA-O 3.08Å; T392-V417 PolarHBondContact N-O 3.37Å; V417-I474 WeakPolarHBondContact CA-O 3.28Å; V417-I474 HydrophobicContact CG1-CB 4.24Å; V417-I474 HydrophobicContact CG2-CB 4.13Å; V417-I474 HydrophobicContact CG2-CD1 4.07Å; V417-I474 HydrophobicContact CG2-CG1 4.29Å; V417-T476 HydrophobicContact CG1-CG2 4.06Å
418G98.9Very high98.7Very high0 Ų021.8 Ų21.80%011%0.112CC..EExtended strand (participates in β ladder)trans-99.1114.3-177.900000110.2I474 T476G418-I474 PolarHBondContact N-O 2.79Å; G418-T476 PolarHBondContact O-N 3.21Å; G418-T476 PolarHBondContact O-OG1 2.72Å
419S98.9Very high98.7Very high1 Ų121.4 Ų21.41%0.00711%0.109CC..EExtended strand (participates in β ladder)trans-88.6-178.9174.267.90000112.3T392 F393 A394 C421 T476T392-S419 PolarHBondContact O-N 2.92Å; T392-S419 PolarHBondContact O-OG 3.3Å; F393-S419 CarbonylContact C-O 3.39Å; F393-S419 WeakPolarHBondContact CA-O 3.27Å; A394-S419 WeakPolarHBondContact CB-O 3.23Å; A394-S419 PolarHBondContact N-O 2.89Å; S419-C421 VanDerWaalsContact C-N 3.26Å; S419-C421 PolarHBondContact O-N 3.19Å; S419-T476 CarbonylContact C-O 3.58Å; S419-T476 WeakPolarHBondContact CA-O 3.25Å; S419-T476 WeakPolarHBondContact CA-OG1 3.31Å; S419-T476 WeakPolarHBondContact CB-OG1 3.4Å
420H98.9Very high98.7Very high4 Ų420.6 Ų20.62%0.01911%0.108CC..SBendtrans57.139.7171.1-63.173.3000113.1R322 F393 I425 T476R322-H420 PolarHBondContact NH1-CE1 3.12Å; R322-H420 PolarHBondContact NH1-NE2 3.09Å; F393-H420 HydrophobicContact CB-CB 4.22Å; F393-H420 HydrophobicContact CD1-CB 4.34Å; F393-H420 AromaticContact CD1-CE1 3.98Å; F393-H420 AromaticContact CD1-CG 3.93Å; F393-H420 AromaticContact CD1-ND1 3.46Å; F393-H420 WeakPolarHBondContact CD1-ND1 3.29Å; F393-H420 HydrophobicContact CD2-CB 3.61Å; F393-H420 AromaticContact CD2-CG 3.64Å; F393-H420 AromaticContact CE1-CE1 3.36Å; F393-H420 WeakPolarHBondContact CE1-CE1 3.36Å; F393-H420 AromaticContact CE1-CG 3.87Å; F393-H420 AromaticContact CE1-ND1 3.33Å; F393-H420 VanDerWaalsContact CE1-ND1 3.33Å; F393-H420 WeakPolarHBondContact CE1-ND1 3.35Å; F393-H420 AromaticContact CE1-NE2 3.94Å; F393-H420 HydrophobicContact CE2-CB 4Å; F393-H420 AromaticContact CE2-CD2 3.52Å; F393-H420 AromaticContact CE2-CG 3.55Å; F393-H420 AromaticContact CE2-ND1 3.91Å; F393-H420 AromaticContact CE2-NE2 3.96Å; F393-H420 HydrophobicContact CG-CB 3.8Å; F393-H420 AromaticContact CG-CG 3.84Å; F393-H420 AromaticContact CG-ND1 3.84Å; F393-H420 AromaticContact CZ-CD2 3.59Å; F393-H420 AromaticContact CZ-CE1 3.43Å; F393-H420 VanDerWaalsContact CZ-CE1 3.43Å; F393-H420 WeakPolarHBondContact CZ-CE1 3.36Å; F393-H420 AromaticContact CZ-CG 3.67Å; F393-H420 AromaticContact CZ-ND1 3.57Å; F393-H420 AromaticContact CZ-NE2 3.5Å; H420-I425 VanDerWaalsContact C-CG2 3.41Å; H420-I425 HydrophobicContact CB-CG2 3.76Å; H420-I425 WeakPolarHBondContact O-CG2 3.23Å; H420-T476 PolarHBondContact N-O 3.18Å
421C98.8Very high98.6Very high0 Ų023.9 Ų23.90%013%0.131CC..BIsolated β-bridgetrans-74142.6177.974.40000112.3S419 S424 A434 R475 T476 S477S419-C421 VanDerWaalsContact C-N 3.26Å; S419-C421 PolarHBondContact O-N 3.19Å; C421-S424 PolarHBondContact O-OG 3.13Å; C421-A434 HydrophobicContact CB-CB 4.47Å; C421-R475 HydrophobicContact CB-CG 3.59Å; C421-T476 PolarHBondContact N-O 3.18Å; C421-T476 PolarHBondContact SG-O 2.87Å; C421-S477 PolarHBondContact SG-OG 3.07Å; C421-S477 VanDerWaalsContact SG-OG 3.37Å
422G98.9Very high98.7Very high0 Ų020.7 Ų20.70%012%0.116CC..SBendtrans72.5-179169.700000116.5S424 M433 A434 D565G422-S424 PolarHBondContact O-N 2.72Å; G422-M433 WeakPolarHBondContact O-CG 3.27Å; G422-A434 WeakPolarHBondContact CA-O 3.35Å; G422-A434 PolarHBondContact N-O 3.26Å; G422-D565 WeakPolarHBondContact CA-OD1 3.39Å; G422-D565 WeakPolarHBondContact CA-OD2 3.22Å
423V98.9Very high98.7Very high0 Ų020.4 Ų20.40%011%0.113CC..G310 helixtrans-70-20.3178.8-50.60000112.5I425 G426 M433 L435 D565 V593 P597 L605 L606 F609 I611V423-I425 PolarHBondContact O-N 3.01Å; V423-G426 PolarHBondContact O-N 3.39Å; V423-M433 HydrophobicContact CB-CE 4.36Å; V423-M433 HydrophobicContact CB-SD 4.14Å; V423-M433 HydrophobicContact CG1-SD 4.04Å; V423-L435 HydrophobicContact CG1-CD1 4.35Å; V423-L435 HydrophobicContact CG1-CD2 4.3Å; V423-D565 WeakPolarHBondContact CG2-OD1 3.11Å; V423-D565 VanDerWaalsContact N-CG 3.31Å; V423-D565 PolarHBondContact N-OD1 2.9Å; V423-D565 PolarHBondContact N-OD2 2.8Å; V423-V593 HydrophobicContact CG1-CG1 4.21Å; V423-V593 HydrophobicContact CG1-CG2 3.94Å; V423-P597 HydrophobicContact CG1-CB 3.87Å; V423-P597 HydrophobicContact CG1-CG 3.5Å; V423-L605 HydrophobicContact CB-CB 3.97Å; V423-L605 HydrophobicContact CB-CD1 4.36Å; V423-L605 HydrophobicContact CG2-CB 3.78Å; V423-L605 VanDerWaalsContact O-CD1 3.25Å; V423-L605 WeakPolarHBondContact O-CD1 3.26Å; V423-L606 HydrophobicContact CG2-CD2 4Å; V423-F609 HydrophobicContact CB-CD2 4.43Å; V423-F609 HydrophobicContact CG1-CD2 4.02Å; V423-F609 HydrophobicContact CG1-CG 4.49Å; V423-F609 HydrophobicContact CG2-CD2 4.38Å; V423-I611 HydrophobicContact CG2-CD1 4.24Å
424S98.8Very high98.7Very high1 Ų118.1 Ų18.11%0.00710%0.101CC..G310 helixtrans-63-6179.362.30000114.6C421 G422 G426 P479 D565 P602C421-S424 PolarHBondContact O-OG 3.13Å; G422-S424 PolarHBondContact O-N 2.72Å; S424-G426 PolarHBondContact O-N 3.43Å; S424-P479 WeakPolarHBondContact O-CG 3.45Å; S424-D565 WeakPolarHBondContact CB-OD2 3.35Å; S424-D565 PolarHBondContact N-OD2 3.18Å; S424-D565 PolarHBondContact OG-OD2 3.36Å; S424-P602 WeakPolarHBondContact O-CB 3.35Å; S424-P602 WeakPolarHBondContact O-CG 3.41Å
425I98.5Very high98.7Very high0 Ų018.1 Ų18.10%010%0.101CC..G310 helixtrans-64.8-30.716973.4173.8000112.4H420 V423 D428 Q432 M433 R478H420-I425 VanDerWaalsContact C-CG2 3.41Å; H420-I425 HydrophobicContact CB-CG2 3.76Å; H420-I425 WeakPolarHBondContact O-CG2 3.23Å; V423-I425 PolarHBondContact O-N 3.01Å; I425-D428 HydrophobicContact CD1-CB 4.28Å; I425-Q432 HydrophobicContact CD1-CB 3.46Å; I425-Q432 VanDerWaalsContact CD1-CB 3.46Å; I425-M433 HydrophobicContact CD1-CB 4.33Å; I425-M433 HydrophobicContact CD1-CE 4.36Å; I425-M433 HydrophobicContact CD1-CG 3.45Å; I425-M433 VanDerWaalsContact CD1-CG 3.45Å; I425-M433 HydrophobicContact CG1-CE 3.9Å; I425-M433 HydrophobicContact CG1-CG 3.69Å; I425-R478 HydrophobicContact CB-CB 4.39Å; I425-R478 HydrophobicContact CG2-CB 4.09Å; I425-R478 WeakPolarHBondContact O-CD 3.44Å; I425-R478 PolarHBondContact O-NH1 2.88Å
426G98.6Very high98.7Very high0 Ų022.1 Ų22.10%012%0.12CC..  trans88.5-118178.100000114.3V423 S424 D428 G429 M433 G600V423-G426 PolarHBondContact O-N 3.39Å; S424-G426 PolarHBondContact O-N 3.43Å; G426-D428 PolarHBondContact O-N 3.23Å; G426-G429 PolarHBondContact O-N 2.94Å; G426-M433 WeakPolarHBondContact O-CE 3.34Å; G426-G600 CarbonylContact C-O 3.54Å; G426-G600 WeakPolarHBondContact CA-O 3.36Å
427E98.5Very high98.7Very high100 Ų10022.2 Ų22.247%0.46712%0.121SC..THydrogen-bonded Turntrans-73.7-23.4-153.6-65.784.6170.300114.9G429 S599 G600E427-G429 PolarHBondContact O-N 3.21Å; E427-S599 WeakPolarHBondContact O-CB 3.13Å; E427-S599 PolarHBondContact O-OG 2.88Å; E427-G600 PolarHBondContact N-O 2.74Å
428D98Very high98.7Very high87 Ų8722.2 Ų22.247%0.46512%0.12SC..THydrogen-bonded Turntrans-63.2-26.2179.1-72.8-16.9000112.6I425 G426 Q432I425-D428 HydrophobicContact CD1-CB 4.28Å; G426-D428 PolarHBondContact O-N 3.23Å; D428-Q432 HydrophobicContact CB-CB 4.14Å; D428-Q432 HydrophobicContact CB-CG 4.09Å; D428-Q432 PolarHBondContact O-OE1 2.8Å
429G98.4Very high98.7Very high1 Ų123.5 Ų23.51%0.0113%0.131CC..  trans80-172.6177.100000114.1G426 E427 S431 Q432 M433G426-G429 PolarHBondContact O-N 2.94Å; E427-G429 PolarHBondContact O-N 3.21Å; G429-S431 VanDerWaalsContact C-N 3.27Å; G429-S431 PolarHBondContact O-N 3.07Å; G429-S431 VanDerWaalsContact O-N 3.14Å; G429-Q432 PolarHBondContact O-N 2.52Å; G429-M433 WeakPolarHBondContact O-CG 3.46Å
430P98.4Very high98.7Very high52 Ų5224.2 Ų24.234%0.33814%0.135SC..THydrogen-bonded Turntrans-67.8-18.7-160.227-37.1000115.1Q432 M433 V596 P597P430-Q432 PolarHBondContact O-N 3.29Å; P430-M433 HydrophobicContact CB-SD 4.45Å; P430-M433 PolarHBondContact O-N 3.32Å; P430-V596 HydrophobicContact CB-CG1 3.92Å; P430-V596 HydrophobicContact CG-CG1 4.16Å; P430-P597 WeakPolarHBondContact CG-O 3.39Å
431S98.6Very high98.7Very high78 Ų7824 Ų2455%0.54513%0.134SC..THydrogen-bonded Turntrans-65.1-22.3176.637.20000113.8G429G429-S431 VanDerWaalsContact C-N 3.27Å; G429-S431 PolarHBondContact O-N 3.07Å; G429-S431 VanDerWaalsContact O-N 3.14Å
432Q98.8Very high98.7Very high46 Ų4627 Ų2722%0.21515%0.145CC..THydrogen-bonded Turntrans-106.6-11.4-179.9-74.571.220.700112.2F393 F396 I425 D428 G429 P430 A434F393-Q432 HydrophobicContact CD2-CB 4.07Å; F393-Q432 HydrophobicContact CD2-CG 4.03Å; F393-Q432 HydrophobicContact CE2-CB 4.22Å; F393-Q432 HydrophobicContact CE2-CG 3.91Å; F396-Q432 HydrophobicContact CZ-CG 4.21Å; I425-Q432 HydrophobicContact CD1-CB 3.46Å; I425-Q432 VanDerWaalsContact CD1-CB 3.46Å; D428-Q432 HydrophobicContact CB-CB 4.14Å; D428-Q432 HydrophobicContact CB-CG 4.09Å; D428-Q432 PolarHBondContact O-OE1 2.8Å; G429-Q432 PolarHBondContact O-N 2.52Å; P430-Q432 PolarHBondContact O-N 3.29Å; Q432-A434 PolarHBondContact O-N 2.84Å
433M98.9Very high98.7Very high4 Ų430 Ų302%0.0217%0.17CC..  trans-80.5110.3-175.7-65.9173177.700110.1G422 V423 I425 G426 G429 P430 L435 P597 L605G422-M433 WeakPolarHBondContact O-CG 3.27Å; V423-M433 HydrophobicContact CB-CE 4.36Å; V423-M433 HydrophobicContact CB-SD 4.14Å; V423-M433 HydrophobicContact CG1-SD 4.04Å; I425-M433 HydrophobicContact CD1-CB 4.33Å; I425-M433 HydrophobicContact CD1-CE 4.36Å; I425-M433 HydrophobicContact CD1-CG 3.45Å; I425-M433 VanDerWaalsContact CD1-CG 3.45Å; I425-M433 HydrophobicContact CG1-CE 3.9Å; I425-M433 HydrophobicContact CG1-CG 3.69Å; G426-M433 WeakPolarHBondContact O-CE 3.34Å; G429-M433 WeakPolarHBondContact O-CG 3.46Å; P430-M433 HydrophobicContact CB-SD 4.45Å; P430-M433 PolarHBondContact O-N 3.32Å; M433-L435 HydrophobicContact CB-CD1 4.05Å; M433-L435 HydrophobicContact CB-CG 4.21Å; M433-L435 PolarHBondContact O-N 2.96Å; M433-P597 HydrophobicContact CE-CB 4.5Å; M433-P597 HydrophobicContact SD-CB 3.55Å; M433-P597 VanDerWaalsContact SD-CB 3.55Å; M433-P597 HydrophobicContact SD-CG 3.74Å; M433-L605 HydrophobicContact CE-CD1 3.71Å
434A98.9Very high98.7Very high0 Ų030 Ų300%017%0.17CC..BIsolated β-bridgetrans-75.7111.7172.100000109.9A394 A395 C421 G422 Q432 D437 R475A394-A434 HydrophobicContact CB-CB 3.28Å; A395-A434 HydrophobicContact CB-CB 4.12Å; C421-A434 HydrophobicContact CB-CB 4.47Å; G422-A434 WeakPolarHBondContact CA-O 3.35Å; G422-A434 PolarHBondContact N-O 3.26Å; Q432-A434 PolarHBondContact O-N 2.84Å; A434-D437 HydrophobicContact CB-CB 4.06Å; A434-R475 PolarHBondContact O-NH2 2.91Å
435L98.9Very high98.7Very high1 Ų135 Ų351%0.00520%0.202CC..SBendtrans-127.4-2.2-176.4-70.9168.8000113.3V423 M433 H566 Y567 V593 P597V423-L435 HydrophobicContact CG1-CD1 4.35Å; V423-L435 HydrophobicContact CG1-CD2 4.3Å; M433-L435 HydrophobicContact CB-CD1 4.05Å; M433-L435 HydrophobicContact CB-CG 4.21Å; M433-L435 PolarHBondContact O-N 2.96Å; L435-H566 PolarHBondContact O-CD2 3.45Å; L435-H566 PolarHBondContact O-CE1 2.62Å; L435-H566 VanDerWaalsContact O-CG 3.23Å; L435-H566 PolarHBondContact O-ND1 3.42Å; L435-H566 PolarHBondContact O-NE2 3.33Å; L435-H566 VanDerWaalsContact O-NE2 3.07Å; L435-Y567 HydrophobicContact CB-CD1 4.19Å; L435-Y567 HydrophobicContact CB-CD2 3.51Å; L435-Y567 HydrophobicContact CB-CE1 4.08Å; L435-Y567 HydrophobicContact CB-CE2 3.38Å; L435-Y567 HydrophobicContact CB-CG 3.91Å; L435-Y567 HydrophobicContact CD1-CE1 3.86Å; L435-Y567 HydrophobicContact CD1-CE2 4.3Å; L435-Y567 HydrophobicContact CG-CE2 4.48Å; L435-Y567 WeakPolarHBondContact O-CB 3.07Å; L435-Y567 WeakPolarHBondContact O-CD2 3.18Å; L435-Y567 PolarHBondContact O-N 3.34Å; L435-V593 HydrophobicContact CD1-CG1 4.25Å; L435-V593 HydrophobicContact CD2-CB 4.2Å; L435-V593 HydrophobicContact CD2-CG1 4.4Å; L435-V593 HydrophobicContact CD2-CG2 3.85Å; L435-P597 HydrophobicContact CD1-CG 3.38Å
436E98.9Very high98.7Very high88 Ų8837.7 Ų37.741%0.41122%0.219SC..SBendtrans-124.43.5176.663.2-91.7-124.200112.3A439 M440 H566 Y567E436-A439 WeakPolarHBondContact O-CB 3.39Å; E436-A439 PolarHBondContact O-N 3.45Å; E436-M440 WeakPolarHBondContact O-CB 3.4Å; E436-M440 PolarHBondContact O-N 2.8Å; E436-H566 VanDerWaalsContact C-NE2 3.28Å; E436-H566 VanDerWaalsContact CA-NE2 3.28Å; E436-H566 WeakPolarHBondContact CA-NE2 3.41Å; E436-Y567 HydrophobicContact CB-CD2 4.47Å
437D98.9Very high98.7Very high3 Ų337.9 Ų37.92%0.01622%0.22CC..Hα-helixtrans-67.6-38-174.163.6-55.8000112.5A394 A434 M440 F441 F473 R475 H566A394-D437 HydrophobicContact CB-CB 4.12Å; A434-D437 HydrophobicContact CB-CB 4.06Å; D437-M440 PolarHBondContact O-N 2.55Å; D437-F441 WeakPolarHBondContact O-CB 3.45Å; D437-F441 VanDerWaalsContact O-CD2 3.22Å; D437-F441 WeakPolarHBondContact O-CD2 3.47Å; D437-F441 PolarHBondContact O-N 2.93Å; D437-F473 HydrophobicContact CB-CE1 4.4Å; D437-F473 HydrophobicContact CB-CZ 4.25Å; D437-F473 WeakPolarHBondContact OD2-CE1 3.41Å; D437-F473 WeakPolarHBondContact OD2-CZ 3.2Å; D437-R475 VanDerWaalsContact CG-NE 3.33Å; D437-R475 IonicContact OD1-CZ 2.73Å; D437-R475 IonicContact OD1-NE 3.16Å; D437-R475 PolarHBondContact OD1-NE 3Å; D437-R475 VanDerWaalsContact OD1-NE 3.14Å; D437-R475 IonicContact OD1-NH2 3.91Å; D437-R475 PolarHBondContact OD1-NH2 3.49Å; D437-R475 VanDerWaalsContact OD2-CD 3.27Å; D437-R475 WeakPolarHBondContact OD2-CD 3.46Å; D437-R475 WeakPolarHBondContact OD2-CG 3.46Å; D437-R475 IonicContact OD2-CZ 3.26Å; D437-R475 IonicContact OD2-NE 3.77Å; D437-R475 PolarHBondContact OD2-NE 2.98Å; D437-R475 IonicContact OD2-NH2 3.73Å; D437-H566 PolarHBondContact N-NE2 3.42Å; D437-H566 IonicContact OD1-CD2 3.66Å
438L98.9Very high98.7Very high0 Ų033.8 Ų33.80%020%0.202CC..Hα-helixtrans-64.6-42.5173.3-62.3178000110.8R442 V449 I541 H566L438-R442 WeakPolarHBondContact O-CB 3.22Å; L438-R442 WeakPolarHBondContact O-CG 3.37Å; L438-R442 PolarHBondContact O-N 3.2Å; L438-V449 HydrophobicContact CD2-CG1 3.77Å; L438-I541 HydrophobicContact CD2-CG1 4.1Å; L438-H566 WeakPolarHBondContact CB-NE2 3.33Å; L438-H566 HydrophobicContact CD1-CB 4.24Å; L438-H566 PolarHBondContact N-NE2 3.28Å; L438-H566 VanDerWaalsContact N-NE2 3.18Å
439A98.9Very high98.8Very high28 Ų2829.7 Ų29.723%0.23118%0.18CC..Hα-helixtrans-60.1-48.7176.500000111.5E436 A443 H566 G570E436-A439 WeakPolarHBondContact O-CB 3.39Å; E436-A439 PolarHBondContact O-N 3.45Å; A439-A443 WeakPolarHBondContact O-CB 3.43Å; A439-A443 PolarHBondContact O-N 2.71Å; A439-H566 PolarHBondContact N-NE2 2.89Å; A439-G570 VanDerWaalsContact CA-O 3.3Å; A439-G570 WeakPolarHBondContact CA-O 3.33Å; A439-G570 PolarHBondContact N-O 2.82Å
440M98.9Very high98.8Very high16 Ų1629.6 Ų29.68%0.07918%0.179CC..Hα-helixtrans-57.3-54.4177.9-174.5-177.771.900111.6F397 Y401 I404 E436 D437 A443F397-M440 HydrophobicContact CB-CE 3.74Å; Y401-M440 HydrophobicContact CD1-CG 4.08Å; Y401-M440 HydrophobicContact CD1-SD 4.38Å; Y401-M440 HydrophobicContact CD2-CG 3.24Å; Y401-M440 HydrophobicContact CD2-SD 3.66Å; Y401-M440 HydrophobicContact CE1-CG 4.09Å; Y401-M440 HydrophobicContact CE2-CB 4.4Å; Y401-M440 HydrophobicContact CE2-CG 3.25Å; Y401-M440 HydrophobicContact CE2-SD 4.3Å; Y401-M440 HydrophobicContact CG-CG 3.69Å; Y401-M440 HydrophobicContact CG-SD 3.71Å; I404-M440 HydrophobicContact CD1-CE 4.26Å; E436-M440 WeakPolarHBondContact O-CB 3.4Å; E436-M440 PolarHBondContact O-N 2.8Å; D437-M440 PolarHBondContact O-N 2.55Å; M440-A443 PolarHBondContact O-N 3.22Å
441F98.9Very high98.8Very high0 Ų027.2 Ų27.20%016%0.164CC..Hα-helixtrans-74.4-29.9-175.3-78.2-70.9000113.5F397 I404 L416 D437 A443 I444 C447 V449 F473F397-F441 HydrophobicContact CB-CE2 4.16Å; F397-F441 HydrophobicContact CB-CZ 4.01Å; F397-F441 HydrophobicContact CD2-CE2 4.33Å; F397-F441 HydrophobicContact CD2-CZ 4.14Å; F397-F441 HydrophobicContact CG-CE2 4.47Å; F397-F441 HydrophobicContact CG-CZ 4.07Å; I404-F441 HydrophobicContact CD1-CE1 3.81Å; I404-F441 HydrophobicContact CD1-CZ 3.76Å; I404-F441 HydrophobicContact CG2-CD1 4.3Å; I404-F441 HydrophobicContact CG2-CE1 3.86Å; L416-F441 HydrophobicContact CB-CE1 4.41Å; L416-F441 HydrophobicContact CB-CZ 4.37Å; L416-F441 HydrophobicContact CD1-CE1 3.67Å; L416-F441 HydrophobicContact CD1-CZ 4.12Å; D437-F441 WeakPolarHBondContact O-CB 3.45Å; D437-F441 VanDerWaalsContact O-CD2 3.22Å; D437-F441 WeakPolarHBondContact O-CD2 3.47Å; D437-F441 PolarHBondContact O-N 2.93Å; F441-A443 VanDerWaalsContact C-N 3.29Å; F441-A443 PolarHBondContact O-N 3.44Å; F441-I444 WeakPolarHBondContact O-CB 3.19Å; F441-I444 PolarHBondContact O-N 3.48Å; F441-C447 WeakPolarHBondContact O-CB 3.45Å; F441-C447 PolarHBondContact O-SG 3.02Å; F441-V449 HydrophobicContact CB-CG2 3.86Å; F441-F473 HydrophobicContact CB-CB 4.1Å; F441-F473 HydrophobicContact CB-CD1 3.87Å; F441-F473 HydrophobicContact CB-CG 4.14Å; F441-F473 HydrophobicContact CD1-CB 3.68Å; F441-F473 HydrophobicContact CD1-CD1 4.46Å; F441-F473 HydrophobicContact CD1-CD2 4.31Å; F441-F473 AromaticContact CD1-CG 3.92Å; F441-F473 HydrophobicContact CD1-CG 3.92Å; F441-F473 HydrophobicContact CD2-CB 4.04Å; F441-F473 AromaticContact CD2-CD1 3.3Å; F441-F473 HydrophobicContact CD2-CD1 3.3Å; F441-F473 AromaticContact CD2-CD2 3.58Å; F441-F473 HydrophobicContact CD2-CD2 3.58Å; F441-F473 AromaticContact CD2-CE1 3.52Å; F441-F473 HydrophobicContact CD2-CE1 3.52Å; F441-F473 AromaticContact CD2-CE2 3.78Å; F441-F473 HydrophobicContact CD2-CE2 3.78Å; F441-F473 AromaticContact CD2-CG 3.35Å; F441-F473 HydrophobicContact CD2-CG 3.35Å; F441-F473 AromaticContact CD2-CZ 3.76Å; F441-F473 HydrophobicContact CD2-CZ 3.76Å; F441-F473 HydrophobicContact CE1-CB 4.04Å; F441-F473 HydrophobicContact CE1-CD2 4.05Å; F441-F473 HydrophobicContact CE1-CG 4.12Å; F441-F473 HydrophobicContact CE2-CB 4.38Å; F441-F473 AromaticContact CE2-CD1 3.91Å; F441-F473 HydrophobicContact CE2-CD1 3.91Å; F441-F473 AromaticContact CE2-CD2 3.26Å; F441-F473 HydrophobicContact CE2-CD2 3.26Å; F441-F473 AromaticContact CE2-CE1 3.95Å; F441-F473 HydrophobicContact CE2-CE1 3.95Å; F441-F473 AromaticContact CE2-CE2 3.31Å; F441-F473 HydrophobicContact CE2-CE2 3.31Å; F441-F473 AromaticContact CE2-CG 3.58Å; F441-F473 HydrophobicContact CE2-CG 3.58Å; F441-F473 AromaticContact CE2-CZ 3.68Å; F441-F473 HydrophobicContact CE2-CZ 3.68Å; F441-F473 HydrophobicContact CG-CB 3.68Å; F441-F473 AromaticContact CG-CD1 3.63Å; F441-F473 HydrophobicContact CG-CD1 3.63Å; F441-F473 HydrophobicContact CG-CD2 4.1Å; F441-F473 HydrophobicContact CG-CE1 4.3Å; F441-F473 AromaticContact CG-CG 3.53Å; F441-F473 HydrophobicContact CG-CG 3.53Å; F441-F473 HydrophobicContact CZ-CB 4.37Å; F441-F473 AromaticContact CZ-CD2 3.52Å; F441-F473 HydrophobicContact CZ-CD2 3.52Å; F441-F473 AromaticContact CZ-CE2 3.92Å; F441-F473 HydrophobicContact CZ-CE2 3.92Å; F441-F473 AromaticContact CZ-CG 3.96Å; F441-F473 HydrophobicContact CZ-CG 3.96Å
442R98.9Very high98.8Very high61 Ų6123.5 Ų23.523%0.2314%0.138CC..Hα-helixtrans-66.2-33.5173.4-75.5173.964.7-101.1-1.9112.2L438 I444 V449 K542 G570L438-R442 WeakPolarHBondContact O-CB 3.22Å; L438-R442 WeakPolarHBondContact O-CG 3.37Å; L438-R442 PolarHBondContact O-N 3.2Å; R442-I444 VanDerWaalsContact C-N 3.25Å; R442-I444 PolarHBondContact O-N 3Å; R442-V449 HydrophobicContact CG-CG2 4.31Å; R442-K542 HydrophobicContact CB-CD 4.49Å; R442-K542 HydrophobicContact CG-CB 4.29Å; R442-K542 PolarHBondContact O-NZ 3.2Å; R442-G570 VanDerWaalsContact CD-O 3.32Å; R442-G570 WeakPolarHBondContact CD-O 3.4Å; R442-G570 VanDerWaalsContact NH1-C 3.31Å; R442-G570 PolarHBondContact NH1-O 2.68Å
443A98.8Very high98.8Very high63 Ų6321.3 Ų21.352%0.52113%0.127SC..Hα-helixtrans-68.8-22.2176.500000113.1A439 M440 F441 P445A439-A443 WeakPolarHBondContact O-CB 3.43Å; A439-A443 PolarHBondContact O-N 2.71Å; M440-A443 PolarHBondContact O-N 3.22Å; F441-A443 VanDerWaalsContact C-N 3.29Å; F441-A443 PolarHBondContact O-N 3.44Å; A443-P445 WeakPolarHBondContact O-CD 3.34Å
444I98.8Very high98.8Very high2 Ų221.1 Ų21.11%0.0113%0.126CC..SBendtrans-70.5118.1175.1-60.5-58.4000110.1Y401 I404 R405 A408 F441 R442 T446 C447 I471 K542Y401-I444 HydrophobicContact CD2-CD1 4.2Å; Y401-I444 HydrophobicContact CE2-CD1 3.52Å; Y401-I444 HydrophobicContact CE2-CG1 4.13Å; I404-I444 HydrophobicContact CG2-CD1 4.03Å; I404-I444 HydrophobicContact CG2-CG1 3.86Å; R405-I444 HydrophobicContact CB-CD1 4.12Å; A408-I444 HydrophobicContact CB-CG2 3.58Å; F441-I444 WeakPolarHBondContact O-CB 3.19Å; F441-I444 PolarHBondContact O-N 3.48Å; R442-I444 VanDerWaalsContact C-N 3.25Å; R442-I444 PolarHBondContact O-N 3Å; I444-T446 PolarHBondContact O-N 3.43Å; I444-C447 HydrophobicContact CB-CB 3.7Å; I444-C447 HydrophobicContact CG2-CB 3.79Å; I444-C447 VanDerWaalsContact O-CB 3.26Å; I444-C447 WeakPolarHBondContact O-CB 3.36Å; I444-C447 PolarHBondContact O-N 2.97Å; I444-C447 VanDerWaalsContact O-N 3.1Å; I444-I471 HydrophobicContact CG2-CB 4.26Å; I444-I471 HydrophobicContact CG2-CG1 3.99Å; I444-K542 PolarHBondContact O-NZ 3.49Å
445P98.1Very high98.8Very high104 Ų10421.1 Ų21.168%0.67513%0.126SC*.THydrogen-bonded Turntrans-58.9-44.7-166.7-28.135.3000114.7A443 C447 K542A443-P445 WeakPolarHBondContact O-CD 3.34Å; P445-C447 VanDerWaalsContact C-N 3.27Å; P445-C447 PolarHBondContact O-N 3.47Å; P445-K542 PolarHBondContact O-NZ 3.38Å
446T98.5Very high98.8Very high57 Ų5721.1 Ų21.135%0.3513%0.126SC..THydrogen-bonded Turntrans-86.46.4-177.159.70000113.4A408 I444 I471A408-T446 HydrophobicContact CB-CG2 4.47Å; A408-T446 VanDerWaalsContact CB-OG1 3.31Å; A408-T446 WeakPolarHBondContact CB-OG1 3.35Å; I444-T446 PolarHBondContact O-N 3.43Å; T446-I471 PolarHBondContact O-N 3.4Å
447C98.8Very high98.8Very high4 Ų416.9 Ų16.93%0.02711%0.107CC..  trans-81.1132.8-169.7-168.70000113.5F441 I444 P445 I471 K542F441-C447 WeakPolarHBondContact O-CB 3.45Å; F441-C447 PolarHBondContact O-SG 3.02Å; I444-C447 HydrophobicContact CB-CB 3.7Å; I444-C447 HydrophobicContact CG2-CB 3.79Å; I444-C447 VanDerWaalsContact O-CB 3.26Å; I444-C447 WeakPolarHBondContact O-CB 3.36Å; I444-C447 PolarHBondContact O-N 2.97Å; I444-C447 VanDerWaalsContact O-N 3.1Å; P445-C447 VanDerWaalsContact C-N 3.27Å; P445-C447 PolarHBondContact O-N 3.47Å; C447-I471 CarbonylContact C-O 3.58Å; C447-I471 WeakPolarHBondContact CA-O 3.49Å; C447-I471 HydrophobicContact CB-CB 4.2Å; C447-I471 HydrophobicContact CB-CG2 4.48Å; C447-K542 VanDerWaalsContact O-CD 3.24Å; C447-K542 WeakPolarHBondContact O-CD 3.5Å; C447-K542 WeakPolarHBondContact O-CE 3.5Å
448T98.9Very high98.8Very high15 Ų1516.8 Ų16.89%0.09211%0.106CC..EExtended strand (participates in β ladder)trans-99.3125.1161.7-57.30000109.1F450 I471 C472 F473 V493 T540 K542T448-F450 HydrophobicContact CG2-CD2 4.06Å; T448-F450 HydrophobicContact CG2-CE1 4.43Å; T448-F450 HydrophobicContact CG2-CE2 3.46Å; T448-F450 VanDerWaalsContact CG2-CE2 3.46Å; T448-F450 HydrophobicContact CG2-CZ 3.68Å; T448-I471 PolarHBondContact N-O 2.88Å; T448-C472 WeakPolarHBondContact O-CA 3.38Å; T448-F473 PolarHBondContact O-N 3.23Å; T448-V493 HydrophobicContact CG2-CG1 3.71Å; T448-V493 HydrophobicContact CG2-CG2 4.38Å; T448-T540 HydrophobicContact CG2-CG2 4.49Å; T448-K542 CarbonylContact C-O 3.49Å; T448-K542 WeakPolarHBondContact CA-O 3.31Å
449V98.9Very high98.8Very high0 Ų016.8 Ų16.80%011%0.106CC..EExtended strand (participates in β ladder)trans-110.5105.3-175.9178.10000109.8L438 F441 R442 F473 T540 I541 K542L438-V449 HydrophobicContact CD2-CG1 3.77Å; F441-V449 HydrophobicContact CB-CG2 3.86Å; R442-V449 HydrophobicContact CG-CG2 4.31Å; V449-F473 HydrophobicContact CG1-CD1 4.03Å; V449-T540 CarbonylContact O-C 3.53Å; V449-T540 WeakPolarHBondContact O-CA 3.46Å; V449-T540 WeakPolarHBondContact O-CB 3.33Å; V449-I541 HydrophobicContact CB-CB 4.35Å; V449-I541 HydrophobicContact CG1-CB 3.94Å; V449-I541 HydrophobicContact CG1-CG1 4.14Å; V449-I541 PolarHBondContact O-N 2.97Å; V449-K542 HydrophobicContact CB-CB 4.01Å; V449-K542 HydrophobicContact CG2-CB 4.04Å; V449-K542 PolarHBondContact N-O 3.2Å
450F99Very high98.8Very high0 Ų017.5 Ų17.50%010%0.103CC..EExtended strand (participates in β ladder)trans-89.8136171.8-60.1-91.8000110.2T448 A461 L464 C472 F473 I474 R475 V493 F539 T540T448-F450 HydrophobicContact CG2-CD2 4.06Å; T448-F450 HydrophobicContact CG2-CE1 4.43Å; T448-F450 HydrophobicContact CG2-CE2 3.46Å; T448-F450 VanDerWaalsContact CG2-CE2 3.46Å; T448-F450 HydrophobicContact CG2-CZ 3.68Å; F450-A461 HydrophobicContact CB-CB 3.98Å; F450-A461 HydrophobicContact CD1-CB 3.8Å; F450-A461 HydrophobicContact CG-CB 4Å; F450-L464 HydrophobicContact CE1-CB 4Å; F450-L464 HydrophobicContact CE1-CD1 4.21Å; F450-L464 HydrophobicContact CZ-CB 4.01Å; F450-C472 HydrophobicContact CE2-CB 4.37Å; F450-F473 PolarHBondContact N-O 3.08Å; F450-I474 HydrophobicContact CB-CG1 4.25Å; F450-I474 HydrophobicContact CB-CG2 4.38Å; F450-I474 HydrophobicContact CD2-CG1 4.22Å; F450-R475 PolarHBondContact O-N 3.33Å; F450-V493 HydrophobicContact CE1-CG2 3.85Å; F450-V493 HydrophobicContact CZ-CG2 3.68Å; F450-F539 HydrophobicContact CD1-CE1 4.03Å; F450-F539 AromaticContact CD1-CZ 3.92Å; F450-F539 HydrophobicContact CD1-CZ 3.92Å; F450-F539 HydrophobicContact CE1-CE1 4.05Å; F450-F539 HydrophobicContact CE1-CZ 4.16Å; F450-T540 HydrophobicContact CD1-CG2 3.51Å; F450-T540 HydrophobicContact CE1-CG2 3.73Å; F450-T540 HydrophobicContact CG-CG2 4.15Å
451Y98.9Very high98.8Very high2 Ų216.7 Ų16.71%0.00810%0.099CC..  trans-132.479.8168.6-168.4-175.5000109.5R475 A512 F539 I541Y451-R475 HydrophobicContact CD2-CB 3.83Å; Y451-R475 HydrophobicContact CD2-CG 4.08Å; Y451-R475 WeakPolarHBondContact CD2-O 3.46Å; Y451-R475 HydrophobicContact CE2-CB 4.34Å; Y451-R475 HydrophobicContact CE2-CG 4.1Å; Y451-R475 HydrophobicContact CG-CB 4.11Å; Y451-R475 HydrophobicContact CG-CG 4.46Å; Y451-R475 VanDerWaalsContact CZ-NH1 3.33Å; Y451-R475 PolarHBondContact OH-NH1 3.14Å; Y451-R475 VanDerWaalsContact OH-NH1 3.1Å; Y451-A512 HydrophobicContact CD1-CB 3.32Å; Y451-A512 HydrophobicContact CE1-CB 3.59Å; Y451-A512 WeakPolarHBondContact CE1-O 3.46Å; Y451-A512 HydrophobicContact CG-CB 3.91Å; Y451-A512 PolarHBondContact OH-O 3.21Å; Y451-F539 PolarHBondContact N-O 3.33Å; Y451-I541 HydrophobicContact CD1-CD1 4.32Å
452P98.9Very high98.8Very high0 Ų016.7 Ų16.70%010%0.099CC..  trans-66.2140.9-179.728.5-36.7000111.8T458 A461 I474 R475P452-T458 WeakPolarHBondContact CB-OG1 3.31Å; P452-T458 HydrophobicContact CG-CG2 4.32Å; P452-A461 HydrophobicContact CG-CB 4.48Å; P452-I474 HydrophobicContact CG-CG2 3.95Å; P452-R475 WeakPolarHBondContact CD-O 3.39Å
453S98.9Very high98.8Very high0 Ų015.2 Ų15.20%010%0.095CC..  trans-101.3-12.1-173.8-61.60000114S457 T481 G513 H517 D537S453-S457 PolarHBondContact N-OG 3.39Å; S453-S457 VanDerWaalsContact N-OG 3.12Å; S453-T481 PolarHBondContact O-OG1 3.25Å; S453-G513 PolarHBondContact OG-N 3.5Å; S453-H517 PolarHBondContact O-NE2 3.39Å; S453-D537 WeakPolarHBondContact CB-OD2 3.17Å; S453-D537 PolarHBondContact OG-OD1 2.76Å; S453-D537 PolarHBondContact OG-OD2 3.43Å
454D98.9Very high98.8Very high0 Ų014.2 Ų14.20%08%0.08CC..SBendtrans-151.2-175.717678.8-9.1000112.5V456 S457 T458 I484 Y485D454-V456 PolarHBondContact OD1-N 3.27Å; D454-V456 VanDerWaalsContact OD1-N 3.17Å; D454-S457 PolarHBondContact N-OG 2.91Å; D454-S457 PolarHBondContact O-OG 2.93Å; D454-S457 VanDerWaalsContact O-OG 3.04Å; D454-S457 WeakPolarHBondContact OD1-CB 3.48Å; D454-S457 PolarHBondContact OD1-N 3.14Å; D454-S457 PolarHBondContact OD1-OG 3.39Å; D454-T458 WeakPolarHBondContact O-CB 3.49Å; D454-T458 PolarHBondContact O-N 3.37Å; D454-T458 PolarHBondContact O-OG1 2.74Å; D454-I484 HydrophobicContact CB-CG1 4.34Å; D454-I484 PolarHBondContact OD2-N 2.83Å; D454-Y485 WeakPolarHBondContact OD1-CD2 3.47Å; D454-Y485 WeakPolarHBondContact OD2-CD2 3.2Å; D454-Y485 PolarHBondContact OD2-N 3.2Å; D454-Y485 VanDerWaalsContact OD2-N 3.17Å
455A98.7Very high98.8Very high0 Ų014.2 Ų14.20%08%0.08CC..Hα-helixtrans-65.3-39.1-178.500000113.8Y313 M319 A324 T458 E459 V483Y313-A455 HydrophobicContact CD1-CB 3.94Å; Y313-A455 HydrophobicContact CD2-CB 3.8Å; Y313-A455 HydrophobicContact CE1-CB 3.86Å; Y313-A455 HydrophobicContact CE2-CB 3.73Å; Y313-A455 HydrophobicContact CG-CB 3.92Å; M319-A455 HydrophobicContact CB-CB 4.23Å; M319-A455 HydrophobicContact CG-CB 4.46Å; M319-A455 HydrophobicContact SD-CB 3.94Å; A324-A455 HydrophobicContact CB-CB 3.8Å; A455-T458 PolarHBondContact O-N 3.22Å; A455-E459 PolarHBondContact O-N 3.1Å; A455-E459 VanDerWaalsContact O-N 3.13Å; A455-V483 HydrophobicContact CB-CG2 4Å
456V98.7Very high98.8Very high0 Ų09.8 Ų9.80%05%0.052CC..Hα-helixtrans-66.1-51.6-179.8172.90000110.5P311 Y313 D454 T458 E459 R460 V483 F491P311-V456 HydrophobicContact CB-CG2 4.33Å; P311-V456 HydrophobicContact CG-CG1 4.39Å; Y313-V456 HydrophobicContact CD2-CG2 3.84Å; Y313-V456 HydrophobicContact CG-CG2 4.44Å; D454-V456 PolarHBondContact OD1-N 3.27Å; D454-V456 VanDerWaalsContact OD1-N 3.17Å; V456-T458 PolarHBondContact O-N 2.88Å; V456-E459 PolarHBondContact O-N 2.81Å; V456-R460 WeakPolarHBondContact O-CG 3.37Å; V456-R460 PolarHBondContact O-N 3.42Å; V456-R460 VanDerWaalsContact O-N 3.14Å; V456-V483 HydrophobicContact CG2-CG1 3.92Å; V456-F491 HydrophobicContact CG1-CE2 4.16Å
457S98.8Very high98.8Very high0 Ų010.6 Ų10.60%06%0.055CC..Hα-helixtrans-60.6-32.5177.353.90000111.7S453 D454 R460 A461S453-S457 PolarHBondContact N-OG 3.39Å; S453-S457 VanDerWaalsContact N-OG 3.12Å; D454-S457 PolarHBondContact N-OG 2.91Å; D454-S457 PolarHBondContact O-OG 2.93Å; D454-S457 VanDerWaalsContact O-OG 3.04Å; D454-S457 WeakPolarHBondContact OD1-CB 3.48Å; D454-S457 PolarHBondContact OD1-N 3.14Å; D454-S457 PolarHBondContact OD1-OG 3.39Å; S457-R460 PolarHBondContact O-N 2.95Å; S457-A461 WeakPolarHBondContact O-CB 3.5Å; S457-A461 PolarHBondContact O-N 2.89Å
458T98.9Very high98.8Very high0 Ų012.1 Ų12.10%06%0.064CC..Hα-helixtrans-65.4-48175.1-56.60000112.3T321 A324 P452 D454 A455 V456 R460 A461 V462T321-T458 VanDerWaalsContact CB-OG1 3.26Å; T321-T458 WeakPolarHBondContact CB-OG1 3.3Å; T321-T458 WeakPolarHBondContact CG2-OG1 3.37Å; T321-T458 WeakPolarHBondContact O-CG2 3.48Å; A324-T458 HydrophobicContact CB-CG2 3.97Å; P452-T458 WeakPolarHBondContact CB-OG1 3.31Å; P452-T458 HydrophobicContact CG-CG2 4.32Å; D454-T458 WeakPolarHBondContact O-CB 3.49Å; D454-T458 PolarHBondContact O-N 3.37Å; D454-T458 PolarHBondContact O-OG1 2.74Å; A455-T458 PolarHBondContact O-N 3.22Å; V456-T458 PolarHBondContact O-N 2.88Å; T458-R460 PolarHBondContact O-N 2.86Å; T458-A461 PolarHBondContact O-N 3.34Å; T458-V462 WeakPolarHBondContact O-CG2 3.42Å; T458-V462 PolarHBondContact O-N 3.36Å
459E98.8Very high98.8Very high0 Ų019.6 Ų19.60%010%0.095CC..Hα-helixtrans-61.4-38.2178.5-65.2-157.817200111.8L307 P311 Y313 A328 R331 A455 V456 V462 E463L307-E459 HydrophobicContact CD1-CB 4.04Å; P311-E459 VanDerWaalsContact CA-OE2 3.29Å; P311-E459 WeakPolarHBondContact CA-OE2 3.45Å; P311-E459 WeakPolarHBondContact CB-OE2 3.36Å; P311-E459 HydrophobicContact CG-CB 4.04Å; P311-E459 WeakPolarHBondContact CG-OE2 3.48Å; Y313-E459 HydrophobicContact CE2-CG 3.87Å; Y313-E459 VanDerWaalsContact CE2-OE1 3.27Å; Y313-E459 WeakPolarHBondContact CE2-OE1 3.42Å; Y313-E459 VanDerWaalsContact CZ-OE1 3.29Å; Y313-E459 PolarHBondContact OH-OE1 2.89Å; A328-E459 HydrophobicContact CB-CB 4.13Å; A328-E459 HydrophobicContact CB-CG 3.83Å; R331-E459 IonicContact CZ-OE1 3.98Å; R331-E459 IonicContact CZ-OE2 3.53Å; R331-E459 IonicContact NH1-OE1 2.84Å; R331-E459 PolarHBondContact NH1-OE1 2.79Å; R331-E459 IonicContact NH1-OE2 2.63Å; R331-E459 PolarHBondContact NH1-OE2 2.98Å; A455-E459 PolarHBondContact O-N 3.1Å; A455-E459 VanDerWaalsContact O-N 3.13Å; V456-E459 PolarHBondContact O-N 2.81Å; E459-V462 PolarHBondContact O-N 3.31Å; E459-E463 PolarHBondContact O-N 3.09Å
460R98.6Very high98.7Very high43 Ų4320 Ų2016%0.16210%0.098CC..Hα-helixtrans-68.1-39.1176.3-63.8-63.7-171.7-169.4-0.1112.7V456 S457 T458 V462 E463 L464 P487 F491V456-R460 WeakPolarHBondContact O-CG 3.37Å; V456-R460 PolarHBondContact O-N 3.42Å; V456-R460 VanDerWaalsContact O-N 3.14Å; S457-R460 PolarHBondContact O-N 2.95Å; T458-R460 PolarHBondContact O-N 2.86Å; R460-V462 VanDerWaalsContact C-N 3.32Å; R460-V462 PolarHBondContact O-N 3.47Å; R460-E463 IonicContact CZ-OE2 3.65Å; R460-E463 IonicContact NH1-OE2 2.76Å; R460-E463 PolarHBondContact NH1-OE2 2.8Å; R460-E463 PolarHBondContact O-N 3.04Å; R460-L464 WeakPolarHBondContact O-CB 3.42Å; R460-L464 VanDerWaalsContact O-CG 3.28Å; R460-L464 WeakPolarHBondContact O-CG 3.32Å; R460-L464 PolarHBondContact O-N 2.81Å; R460-P487 PolarHBondContact NH2-O 3.33Å; R460-F491 HydrophobicContact CB-CB 3.91Å; R460-F491 HydrophobicContact CB-CD2 3.96Å; R460-F491 HydrophobicContact CB-CG 4.07Å; R460-F491 HydrophobicContact CG-CB 4.38Å; R460-F491 HydrophobicContact CG-CD2 3.7Å; R460-F491 HydrophobicContact CG-CE2 4.38Å; R460-F491 HydrophobicContact CG-CG 4.31Å
461A98.9Very high98.7Very high0 Ų020 Ų200%010%0.098CC..Hα-helixtrans-61.6-40.4173.400000111.8F450 P452 S457 T458 S465 I474 F539F450-A461 HydrophobicContact CB-CB 3.98Å; F450-A461 HydrophobicContact CD1-CB 3.8Å; F450-A461 HydrophobicContact CG-CB 4Å; P452-A461 HydrophobicContact CG-CB 4.48Å; S457-A461 WeakPolarHBondContact O-CB 3.5Å; S457-A461 PolarHBondContact O-N 2.89Å; T458-A461 PolarHBondContact O-N 3.34Å; A461-S465 WeakPolarHBondContact O-CB 3.31Å; A461-S465 PolarHBondContact O-N 3.5Å; A461-S465 PolarHBondContact O-OG 2.82Å; A461-I474 HydrophobicContact CB-CD1 4.4Å; A461-I474 HydrophobicContact CB-CG2 4.32Å; A461-F539 HydrophobicContact CB-CE2 4.16Å; A461-F539 HydrophobicContact CB-CZ 4.22Å
462V98.9Very high98.7Very high0 Ų019.9 Ų19.90%010%0.098CC..Hα-helixtrans-64.6-44.1175.7171.10000111.5Y325 A328 L332 F389 T458 E459 R460 S465 A466 I474Y325-V462 HydrophobicContact CD2-CG2 3.81Å; A328-V462 HydrophobicContact CB-CB 3.82Å; A328-V462 HydrophobicContact CB-CG1 3.9Å; A328-V462 HydrophobicContact CB-CG2 3.85Å; L332-V462 HydrophobicContact CD2-CG1 3.99Å; F389-V462 HydrophobicContact CE1-CG1 4.14Å; F389-V462 HydrophobicContact CZ-CG1 4.28Å; T458-V462 WeakPolarHBondContact O-CG2 3.42Å; T458-V462 PolarHBondContact O-N 3.36Å; E459-V462 PolarHBondContact O-N 3.31Å; R460-V462 VanDerWaalsContact C-N 3.32Å; R460-V462 PolarHBondContact O-N 3.47Å; V462-S465 PolarHBondContact O-OG 3.18Å; V462-A466 PolarHBondContact O-N 3Å; V462-I474 HydrophobicContact CG2-CD1 3.84Å
463E98.6Very high98.7Very high30 Ų3019.9 Ų19.914%0.1410%0.098CC..Hα-helixtrans-62.9-46.7175.4-177.7171.6-134.200112.5S306 L307 E459 R460 A466 N467S306-E463 WeakPolarHBondContact CA-OE1 3.17Å; L307-E463 HydrophobicContact CD1-CB 4.13Å; L307-E463 HydrophobicContact CG-CB 4.12Å; L307-E463 HydrophobicContact CG-CG 4.34Å; L307-E463 PolarHBondContact N-OE1 2.85Å; E459-E463 PolarHBondContact O-N 3.09Å; R460-E463 IonicContact CZ-OE2 3.65Å; R460-E463 IonicContact NH1-OE2 2.76Å; R460-E463 PolarHBondContact NH1-OE2 2.8Å; R460-E463 PolarHBondContact O-N 3.04Å; E463-A466 PolarHBondContact O-N 3.19Å; E463-N467 PolarHBondContact O-ND2 3.2Å
464L98.8Very high98.7Very high42 Ų4219.9 Ų19.922%0.2210%0.098CC..Hα-helixtrans-66.3-45179.8-72.3169.8000111.8F450 R460 A466 N467 T468 F491 V493 F539F450-L464 HydrophobicContact CE1-CB 4Å; F450-L464 HydrophobicContact CE1-CD1 4.21Å; F450-L464 HydrophobicContact CZ-CB 4.01Å; R460-L464 WeakPolarHBondContact O-CB 3.42Å; R460-L464 VanDerWaalsContact O-CG 3.28Å; R460-L464 WeakPolarHBondContact O-CG 3.32Å; R460-L464 PolarHBondContact O-N 2.81Å; L464-A466 VanDerWaalsContact C-N 3.28Å; L464-A466 PolarHBondContact O-N 3.31Å; L464-N467 CarbonylContact O-C 3.18Å; L464-N467 PolarHBondContact O-N 3.48Å; L464-T468 WeakPolarHBondContact O-CB 3.47Å; L464-T468 PolarHBondContact O-N 3.33Å; L464-T468 VanDerWaalsContact O-N 3.08Å; L464-T468 PolarHBondContact O-OG1 3.01Å; L464-F491 HydrophobicContact CD1-CB 4.2Å; L464-V493 HydrophobicContact CB-CG2 4.48Å; L464-F539 HydrophobicContact CD1-CE1 3.66Å; L464-F539 HydrophobicContact CD1-CZ 3.75Å
465S98.8Very high98.7Very high1 Ų119.9 Ų19.91%0.00710%0.098CC..Hα-helixtrans-59.8-38.9179.7640000111.9F389 N415 A461 V462 N467 T468F389-S465 WeakPolarHBondContact CE1-OG 3.36Å; N415-S465 WeakPolarHBondContact OD1-CB 3.28Å; N415-S465 PolarHBondContact OD1-O 2.89Å; A461-S465 WeakPolarHBondContact O-CB 3.31Å; A461-S465 PolarHBondContact O-N 3.5Å; A461-S465 PolarHBondContact O-OG 2.82Å; V462-S465 PolarHBondContact O-OG 3.18Å; S465-N467 PolarHBondContact O-N 3.3Å; S465-T468 PolarHBondContact O-N 3.33Å
466A98.6Very high98.8Very high11 Ų1119.9 Ų19.99%0.09110%0.098CC..THydrogen-bonded Turntrans-59.6-20.3175.700000114.6I305 L332 V387 F389 V462 E463 L464I305-A466 HydrophobicContact CB-CB 4.26Å; I305-A466 HydrophobicContact CD1-CB 4.32Å; I305-A466 HydrophobicContact CG2-CB 4.31Å; L332-A466 HydrophobicContact CD2-CB 3.65Å; V387-A466 HydrophobicContact CG1-CB 4.29Å; F389-A466 HydrophobicContact CE2-CB 4.17Å; F389-A466 HydrophobicContact CZ-CB 3.94Å; V462-A466 PolarHBondContact O-N 3Å; E463-A466 PolarHBondContact O-N 3.19Å; L464-A466 VanDerWaalsContact C-N 3.28Å; L464-A466 PolarHBondContact O-N 3.31Å
467N98.4Very high98.8Very high75 Ų7520 Ų2040%0.40110%0.099SC..THydrogen-bonded Turntrans-112.52.6178.9-62.5-78000113.1P304 I305 E463 L464 S465P304-N467 WeakPolarHBondContact CA-OD1 3.24Å; I305-N467 PolarHBondContact N-OD1 2.82Å; I305-N467 PolarHBondContact O-ND2 3.32Å; I305-N467 PolarHBondContact O-OD1 3.5Å; E463-N467 PolarHBondContact O-ND2 3.2Å; L464-N467 CarbonylContact O-C 3.18Å; L464-N467 PolarHBondContact O-N 3.48Å; S465-N467 PolarHBondContact O-N 3.3Å
468T98.7Very high98.8Very high35 Ų3523.8 Ų23.822%0.21511%0.113CC..  trans-101.3128.4-177.6-59.40000109.5L464 S465L464-T468 WeakPolarHBondContact O-CB 3.47Å; L464-T468 PolarHBondContact O-N 3.33Å; L464-T468 VanDerWaalsContact O-N 3.08Å; L464-T468 PolarHBondContact O-OG1 3.01Å; S465-T468 PolarHBondContact O-N 3.33Å
469K98.3Very high98.7Very high173 Ų17325.4 Ų25.475%0.75212%0.124SC*.  trans-73.6158.2177.4-66.9-172.6178.9-175.40111.7N413N413-K469 WeakPolarHBondContact OD1-CA 3.41Å; N413-K469 WeakPolarHBondContact OD1-CB 3.19Å
470G98.6Very high98.7Very high7 Ų728.2 Ų28.27%0.07215%0.147CC..SBendtrans86.6-162.3179.600000112.7S412 N413 V414S412-G470 CarbonylContact O-C 3.58Å; S412-G470 VanDerWaalsContact O-CA 3.27Å; S412-G470 WeakPolarHBondContact O-CA 3.48Å; N413-G470 WeakPolarHBondContact CA-O 3.48Å; N413-G470 PolarHBondContact OD1-N 3.1Å; V414-G470 PolarHBondContact N-O 3Å
471I98.9Very high98.7Very high0 Ų026.9 Ų26.90%014%0.144CC..EExtended strand (participates in β ladder)trans-77.4129174.7-54.2-56.5000107.7I404 A408 V414 L416 I444 T446 C447 T448I404-I471 HydrophobicContact CG2-CG2 4.22Å; A408-I471 HydrophobicContact CB-CG1 4.14Å; V414-I471 HydrophobicContact CG2-CD1 3.37Å; L416-I471 HydrophobicContact CD1-CG2 3.89Å; I444-I471 HydrophobicContact CG2-CB 4.26Å; I444-I471 HydrophobicContact CG2-CG1 3.99Å; T446-I471 PolarHBondContact O-N 3.4Å; C447-I471 CarbonylContact C-O 3.58Å; C447-I471 WeakPolarHBondContact CA-O 3.49Å; C447-I471 HydrophobicContact CB-CB 4.2Å; C447-I471 HydrophobicContact CB-CG2 4.48Å; T448-I471 PolarHBondContact N-O 2.88Å
472C98.9Very high98.7Very high0 Ų028.3 Ų28.30%016%0.155CC..EExtended strand (participates in β ladder)trans-113.4128.3169.4-70.50000108.9V414 N415 L416 T448 F450V414-C472 PolarHBondContact O-N 3.1Å; N415-C472 CarbonylContact C-O 3.51Å; N415-C472 WeakPolarHBondContact CA-O 3.46Å; N415-C472 WeakPolarHBondContact OD1-CB 3.41Å; L416-C472 PolarHBondContact N-O 2.87Å; T448-C472 WeakPolarHBondContact O-CA 3.38Å; F450-C472 HydrophobicContact CE2-CB 4.37Å
473F98.9Very high98.7Very high0 Ų028.5 Ų28.50%016%0.156CC..EExtended strand (participates in β ladder)trans-112.1129.8173.2177.4-123.6000110.4A394 F397 L416 D437 F441 T448 V449 F450 R475A394-F473 HydrophobicContact CB-CZ 4.07Å; F397-F473 HydrophobicContact CD2-CE2 4.29Å; L416-F473 HydrophobicContact CB-CD2 4.42Å; L416-F473 CarbonylContact O-C 3.44Å; L416-F473 VanDerWaalsContact O-CA 3.29Å; L416-F473 WeakPolarHBondContact O-CA 3.48Å; L416-F473 VanDerWaalsContact O-CD2 3.3Å; L416-F473 WeakPolarHBondContact O-CD2 3.04Å; D437-F473 HydrophobicContact CB-CE1 4.4Å; D437-F473 HydrophobicContact CB-CZ 4.25Å; D437-F473 WeakPolarHBondContact OD2-CE1 3.41Å; D437-F473 WeakPolarHBondContact OD2-CZ 3.2Å; F441-F473 HydrophobicContact CB-CB 4.1Å; F441-F473 HydrophobicContact CB-CD1 3.87Å; F441-F473 HydrophobicContact CB-CG 4.14Å; F441-F473 HydrophobicContact CD1-CB 3.68Å; F441-F473 HydrophobicContact CD1-CD1 4.46Å; F441-F473 HydrophobicContact CD1-CD2 4.31Å; F441-F473 AromaticContact CD1-CG 3.92Å; F441-F473 HydrophobicContact CD1-CG 3.92Å; F441-F473 HydrophobicContact CD2-CB 4.04Å; F441-F473 AromaticContact CD2-CD1 3.3Å; F441-F473 HydrophobicContact CD2-CD1 3.3Å; F441-F473 AromaticContact CD2-CD2 3.58Å; F441-F473 HydrophobicContact CD2-CD2 3.58Å; F441-F473 AromaticContact CD2-CE1 3.52Å; F441-F473 HydrophobicContact CD2-CE1 3.52Å; F441-F473 AromaticContact CD2-CE2 3.78Å; F441-F473 HydrophobicContact CD2-CE2 3.78Å; F441-F473 AromaticContact CD2-CG 3.35Å; F441-F473 HydrophobicContact CD2-CG 3.35Å; F441-F473 AromaticContact CD2-CZ 3.76Å; F441-F473 HydrophobicContact CD2-CZ 3.76Å; F441-F473 HydrophobicContact CE1-CB 4.04Å; F441-F473 HydrophobicContact CE1-CD2 4.05Å; F441-F473 HydrophobicContact CE1-CG 4.12Å; F441-F473 HydrophobicContact CE2-CB 4.38Å; F441-F473 AromaticContact CE2-CD1 3.91Å; F441-F473 HydrophobicContact CE2-CD1 3.91Å; F441-F473 AromaticContact CE2-CD2 3.26Å; F441-F473 HydrophobicContact CE2-CD2 3.26Å; F441-F473 AromaticContact CE2-CE1 3.95Å; F441-F473 HydrophobicContact CE2-CE1 3.95Å; F441-F473 AromaticContact CE2-CE2 3.31Å; F441-F473 HydrophobicContact CE2-CE2 3.31Å; F441-F473 AromaticContact CE2-CG 3.58Å; F441-F473 HydrophobicContact CE2-CG 3.58Å; F441-F473 AromaticContact CE2-CZ 3.68Å; F441-F473 HydrophobicContact CE2-CZ 3.68Å; F441-F473 HydrophobicContact CG-CB 3.68Å; F441-F473 AromaticContact CG-CD1 3.63Å; F441-F473 HydrophobicContact CG-CD1 3.63Å; F441-F473 HydrophobicContact CG-CD2 4.1Å; F441-F473 HydrophobicContact CG-CE1 4.3Å; F441-F473 AromaticContact CG-CG 3.53Å; F441-F473 HydrophobicContact CG-CG 3.53Å; F441-F473 HydrophobicContact CZ-CB 4.37Å; F441-F473 AromaticContact CZ-CD2 3.52Å; F441-F473 HydrophobicContact CZ-CD2 3.52Å; F441-F473 AromaticContact CZ-CE2 3.92Å; F441-F473 HydrophobicContact CZ-CE2 3.92Å; F441-F473 AromaticContact CZ-CG 3.96Å; F441-F473 HydrophobicContact CZ-CG 3.96Å; T448-F473 PolarHBondContact O-N 3.23Å; V449-F473 HydrophobicContact CG1-CD1 4.03Å; F450-F473 PolarHBondContact N-O 3.08Å; F473-R475 HydrophobicContact CE1-CB 3.73Å; F473-R475 HydrophobicContact CE1-CG 4.18Å; F473-R475 HydrophobicContact CZ-CB 3.98Å; F473-R475 HydrophobicContact CZ-CG 4.23Å
474I99Very high98.7Very high0 Ų028.6 Ų28.60%016%0.157CC..EExtended strand (participates in β ladder)trans-116.4112.4172.8-48.8178.5000108.6L416 V417 G418 F450 P452 A461 V462 T476L416-I474 PolarHBondContact O-N 3.32Å; V417-I474 WeakPolarHBondContact CA-O 3.28Å; V417-I474 HydrophobicContact CG1-CB 4.24Å; V417-I474 HydrophobicContact CG2-CB 4.13Å; V417-I474 HydrophobicContact CG2-CD1 4.07Å; V417-I474 HydrophobicContact CG2-CG1 4.29Å; G418-I474 PolarHBondContact N-O 2.79Å; F450-I474 HydrophobicContact CB-CG1 4.25Å; F450-I474 HydrophobicContact CB-CG2 4.38Å; F450-I474 HydrophobicContact CD2-CG1 4.22Å; P452-I474 HydrophobicContact CG-CG2 3.95Å; A461-I474 HydrophobicContact CB-CD1 4.4Å; A461-I474 HydrophobicContact CB-CG2 4.32Å; V462-I474 HydrophobicContact CG2-CD1 3.84Å; I474-T476 HydrophobicContact CG2-CG2 4.05Å
475R98.9Very high98.7Very high0 Ų027.1 Ų27.10%015%0.149CC..EExtended strand (participates in β ladder)trans-85.5117.4176.7-165.9-178.2-158-1187.2110.1C421 A434 D437 F450 Y451 P452 F473 D565C421-R475 HydrophobicContact CB-CG 3.59Å; A434-R475 PolarHBondContact O-NH2 2.91Å; D437-R475 VanDerWaalsContact CG-NE 3.33Å; D437-R475 IonicContact OD1-CZ 2.73Å; D437-R475 IonicContact OD1-NE 3.16Å; D437-R475 PolarHBondContact OD1-NE 3Å; D437-R475 VanDerWaalsContact OD1-NE 3.14Å; D437-R475 IonicContact OD1-NH2 3.91Å; D437-R475 PolarHBondContact OD1-NH2 3.49Å; D437-R475 VanDerWaalsContact OD2-CD 3.27Å; D437-R475 WeakPolarHBondContact OD2-CD 3.46Å; D437-R475 WeakPolarHBondContact OD2-CG 3.46Å; D437-R475 IonicContact OD2-CZ 3.26Å; D437-R475 IonicContact OD2-NE 3.77Å; D437-R475 PolarHBondContact OD2-NE 2.98Å; D437-R475 IonicContact OD2-NH2 3.73Å; F450-R475 PolarHBondContact O-N 3.33Å; Y451-R475 HydrophobicContact CD2-CB 3.83Å; Y451-R475 HydrophobicContact CD2-CG 4.08Å; Y451-R475 WeakPolarHBondContact CD2-O 3.46Å; Y451-R475 HydrophobicContact CE2-CB 4.34Å; Y451-R475 HydrophobicContact CE2-CG 4.1Å; Y451-R475 HydrophobicContact CG-CB 4.11Å; Y451-R475 HydrophobicContact CG-CG 4.46Å; Y451-R475 VanDerWaalsContact CZ-NH1 3.33Å; Y451-R475 PolarHBondContact OH-NH1 3.14Å; Y451-R475 VanDerWaalsContact OH-NH1 3.1Å; P452-R475 WeakPolarHBondContact CD-O 3.39Å; F473-R475 HydrophobicContact CE1-CB 3.73Å; F473-R475 HydrophobicContact CE1-CG 4.18Å; F473-R475 HydrophobicContact CZ-CB 3.98Å; F473-R475 HydrophobicContact CZ-CG 4.23Å; R475-D565 PolarHBondContact NH1-O 3.08Å; R475-D565 PolarHBondContact NH2-O 2.94Å
476T98.9Very high98.6Very high0 Ų028.4 Ų28.40%016%0.158CC..  trans-118.8149.8-179.562.30000112.2V417 G418 S419 H420 C421 I474V417-T476 HydrophobicContact CG1-CG2 4.06Å; G418-T476 PolarHBondContact O-N 3.21Å; G418-T476 PolarHBondContact O-OG1 2.72Å; S419-T476 CarbonylContact C-O 3.58Å; S419-T476 WeakPolarHBondContact CA-O 3.25Å; S419-T476 WeakPolarHBondContact CA-OG1 3.31Å; S419-T476 WeakPolarHBondContact CB-OG1 3.4Å; H420-T476 PolarHBondContact N-O 3.18Å; C421-T476 PolarHBondContact N-O 3.18Å; C421-T476 PolarHBondContact SG-O 2.87Å; I474-T476 HydrophobicContact CG2-CG2 4.05Å
477S98.9Very high98.4Very high2 Ų230 Ų301%0.01417%0.167CC..  trans-109.8149.2-168.5-50.70000111.6T321 R322 C421T321-S477 PolarHBondContact OG1-N 3.4Å; R322-S477 WeakPolarHBondContact CG-O 3.43Å; R322-S477 PolarHBondContact N-O 3.02Å; C421-S477 PolarHBondContact SG-OG 3.07Å; C421-S477 VanDerWaalsContact SG-OG 3.37Å
478R98.9Very high98.2Very high81 Ų8132 Ų3231%0.30618%0.178SC..SBendtrans-73.9-47.4-179.7169.8162.7-164-80.71.8114.1A320 R322 I425A320-R478 WeakPolarHBondContact CB-O 3.29Å; R322-R478 PolarHBondContact NE-O 3Å; R322-R478 PolarHBondContact NH2-O 3.39Å; I425-R478 HydrophobicContact CB-CB 4.39Å; I425-R478 HydrophobicContact CG2-CB 4.09Å; I425-R478 WeakPolarHBondContact O-CD 3.44Å; I425-R478 PolarHBondContact O-NH1 2.88Å
479P98.4Very high98.1Very high34 Ų3433.2 Ų33.222%0.22118%0.181CC..SBendtrans-65.3150.1-178.9-23.735.7000113.1A320 S424 V514A320-P479 WeakPolarHBondContact CA-O 3.42Å; A320-P479 WeakPolarHBondContact CB-O 3.39Å; S424-P479 WeakPolarHBondContact O-CG 3.45Å; P479-V514 HydrophobicContact CG-CG1 4.16Å
480A98.6Very high98Very high58 Ų5832.7 Ų32.748%0.47918%0.179SC..EExtended strand (participates in β ladder)trans-77125.5167.900000110K318K318-A480 HydrophobicContact CB-CB 4.32Å
481T98.2Very high98Very high16 Ų1633 Ų3310%0.09818%0.179CC..EExtended strand (participates in β ladder)trans-114.3161.1177.557.60000110.4K318 M319 S453 H517K318-T481 WeakPolarHBondContact CA-O 3.39Å; M319-T481 PolarHBondContact N-O 3.27Å; M319-T481 PolarHBondContact O-N 2.88Å; S453-T481 PolarHBondContact O-OG1 3.25Å; T481-H517 VanDerWaalsContact CB-CD2 3.48Å; T481-H517 WeakPolarHBondContact CB-CD2 3.21Å; T481-H517 VanDerWaalsContact CB-NE2 3.31Å; T481-H517 WeakPolarHBondContact CB-NE2 3.25Å; T481-H517 VanDerWaalsContact CG2-CD2 3.48Å; T481-H517 WeakPolarHBondContact CG2-CD2 3.43Å; T481-H517 PolarHBondContact OG1-NE2 2.88Å
482A98.6Very high98Very high29 Ų2938.8 Ų38.824%0.2421%0.205CC..EExtended strand (participates in β ladder)trans-72.5142.8-18000000110.8D317 I484 H517D317-A482 CarbonylContact O-C 3.49Å; D317-A482 WeakPolarHBondContact O-CA 3.33Å; A482-I484 PolarHBondContact O-N 2.9Å; A482-H517 PolarHBondContact O-CE1 3.46Å
483V98.7Very high98Very high4 Ų441.1 Ų41.12%0.02422%0.219CC..  trans-72.1123.3168.3174.30000108.6Y313 K314 K315 G316 D317 A455 V456 Y485Y313-V483 HydrophobicContact CG-CG2 4.44Å; K314-V483 WeakPolarHBondContact O-CB 3.45Å; K315-V483 WeakPolarHBondContact CA-O 3.32Å; G316-V483 PolarHBondContact N-O 3.41Å; D317-V483 HydrophobicContact CB-CG2 4.22Å; D317-V483 WeakPolarHBondContact O-CG2 3.34Å; D317-V483 PolarHBondContact O-N 2.87Å; A455-V483 HydrophobicContact CB-CG2 4Å; V456-V483 HydrophobicContact CG2-CG1 3.92Å; V483-Y485 WeakPolarHBondContact CG1-O 3.48Å
484I98.5Very high98Very high32 Ų3241.9 Ų41.916%0.16423%0.227CC..  trans-113.7-24.9-175.759.2168.3000112.6K315 D454 A482 V499 L516 L520K315-I484 WeakPolarHBondContact CE-O 3.49Å; D454-I484 HydrophobicContact CB-CG1 4.34Å; D454-I484 PolarHBondContact OD2-N 2.83Å; A482-I484 PolarHBondContact O-N 2.9Å; I484-V499 HydrophobicContact CD1-CG1 4.29Å; I484-L516 HydrophobicContact CD1-CD2 3.6Å; I484-L520 HydrophobicContact CD1-CD1 4.39Å; I484-L520 HydrophobicContact CG2-CD1 4.06Å
485Y98.4Very high97.9Very high12 Ų1244.4 Ų44.45%0.04724%0.243CC..SBendtrans-92.9154.6177.5-60.7-69.3000111.9D454 V483 E489 F491 K497 V499 D537D454-Y485 WeakPolarHBondContact OD1-CD2 3.47Å; D454-Y485 WeakPolarHBondContact OD2-CD2 3.2Å; D454-Y485 PolarHBondContact OD2-N 3.2Å; D454-Y485 VanDerWaalsContact OD2-N 3.17Å; V483-Y485 WeakPolarHBondContact CG1-O 3.48Å; Y485-E489 HydrophobicContact CD1-CG 3.81Å; Y485-E489 HydrophobicContact CG-CG 4.24Å; Y485-F491 AromaticContact CD1-CZ 3.99Å; Y485-F491 HydrophobicContact CD1-CZ 3.99Å; Y485-F491 HydrophobicContact CD2-CE1 4.46Å; Y485-F491 HydrophobicContact CD2-CE2 4.46Å; Y485-F491 AromaticContact CD2-CZ 3.6Å; Y485-F491 HydrophobicContact CD2-CZ 3.6Å; Y485-F491 HydrophobicContact CE1-CZ 4.15Å; Y485-F491 HydrophobicContact CE2-CE1 4.2Å; Y485-F491 AromaticContact CE2-CZ 3.77Å; Y485-F491 HydrophobicContact CE2-CZ 3.77Å; Y485-F491 HydrophobicContact CG-CE2 4.3Å; Y485-F491 AromaticContact CG-CZ 3.71Å; Y485-F491 HydrophobicContact CG-CZ 3.71Å; Y485-K497 HydrophobicContact CE1-CB 3.99Å; Y485-K497 HydrophobicContact CE1-CG 3.92Å; Y485-K497 VanDerWaalsContact OH-CB 3.3Å; Y485-K497 WeakPolarHBondContact OH-CB 3.4Å; Y485-V499 HydrophobicContact CE1-CG1 3.99Å; Y485-V499 VanDerWaalsContact OH-CG1 3.25Å; Y485-V499 WeakPolarHBondContact OH-CG1 3.4Å; Y485-D537 WeakPolarHBondContact CE2-OD2 3.46Å; Y485-D537 VanDerWaalsContact OH-CB 3.24Å; Y485-D537 WeakPolarHBondContact OH-CB 3.49Å; Y485-D537 PolarHBondContact OH-OD2 2.95Å
486S96.6Very high97.9Very high27 Ų2744.8 Ų44.819%0.18925%0.246CC..  trans-80.8153.8170.361.10000110.5D488 E489S486-D488 WeakPolarHBondContact CB-OD1 3.38Å; S486-D488 PolarHBondContact O-N 3.41Å; S486-D488 VanDerWaalsContact O-N 3.09Å; S486-D488 PolarHBondContact OG-OD1 3.12Å; S486-E489 VanDerWaalsContact O-CB 3.24Å; S486-E489 WeakPolarHBondContact O-CB 3.46Å; S486-E489 PolarHBondContact O-N 3.18Å
487P94.3Very high97.9Very high44 Ų4446.4 Ų46.429%0.28625%0.253SS..THydrogen-bonded Turntrans-43.2-37.4171.7-40.643.7000116.9P311 Y313 R460P311-P487 WeakPolarHBondContact O-CB 3.23Å; P311-P487 WeakPolarHBondContact O-CG 3.39Å; Y313-P487 WeakPolarHBondContact O-CG 3.39Å; R460-P487 PolarHBondContact NH2-O 3.33Å
488D93.9Very high97.9Very high118 Ų11848.8 Ų48.863%0.63127%0.267SS*.THydrogen-bonded Turntrans-91.3-3.2-174.961.7-45.4000113.7S486 K490S486-D488 WeakPolarHBondContact CB-OD1 3.38Å; S486-D488 PolarHBondContact O-N 3.41Å; S486-D488 VanDerWaalsContact O-N 3.09Å; S486-D488 PolarHBondContact OG-OD1 3.12Å; D488-K490 PolarHBondContact O-N 2.89Å
489E97.1Very high97.9Very high61 Ų6146 Ų4629%0.28526%0.259SS..  trans-56.8128.9174.8-173.967.4-138.400110.1Y485 S486 F491 K497Y485-E489 HydrophobicContact CD1-CG 3.81Å; Y485-E489 HydrophobicContact CG-CG 4.24Å; S486-E489 VanDerWaalsContact O-CB 3.24Å; S486-E489 WeakPolarHBondContact O-CB 3.46Å; S486-E489 PolarHBondContact O-N 3.18Å; E489-F491 HydrophobicContact CB-CE2 3.88Å; E489-F491 HydrophobicContact CG-CD2 4.15Å; E489-F491 HydrophobicContact CG-CE2 3.48Å; E489-F491 VanDerWaalsContact CG-CE2 3.48Å; E489-F491 HydrophobicContact CG-CZ 3.94Å; E489-K497 WeakPolarHBondContact OE1-CE 3.19Å; E489-K497 IonicContact OE1-NZ 3.95Å; E489-K497 PolarHBondContact OE1-NZ 3.16Å
490K96.6Very high97.9Very high161 Ų16148.7 Ų48.770%0.727%0.265SS*.  trans-89.8136.8-179.2-66.9-177.3178.8-179.30110.3D488 K497D488-K490 PolarHBondContact O-N 2.89Å; K490-K497 WeakPolarHBondContact O-CE 3.44Å; K490-K497 PolarHBondContact O-NZ 3.35Å
491F98.6Very high97.8Very high15 Ų1551.6 Ų51.67%0.06627%0.269CS..  trans-125.8144.2177.1-74.1-95.4000110V456 R460 L464 Y485 E489 K497 F539V456-F491 HydrophobicContact CG1-CE2 4.16Å; R460-F491 HydrophobicContact CB-CB 3.91Å; R460-F491 HydrophobicContact CB-CD2 3.96Å; R460-F491 HydrophobicContact CB-CG 4.07Å; R460-F491 HydrophobicContact CG-CB 4.38Å; R460-F491 HydrophobicContact CG-CD2 3.7Å; R460-F491 HydrophobicContact CG-CE2 4.38Å; R460-F491 HydrophobicContact CG-CG 4.31Å; L464-F491 HydrophobicContact CD1-CB 4.2Å; Y485-F491 AromaticContact CD1-CZ 3.99Å; Y485-F491 HydrophobicContact CD1-CZ 3.99Å; Y485-F491 HydrophobicContact CD2-CE1 4.46Å; Y485-F491 HydrophobicContact CD2-CE2 4.46Å; Y485-F491 AromaticContact CD2-CZ 3.6Å; Y485-F491 HydrophobicContact CD2-CZ 3.6Å; Y485-F491 HydrophobicContact CE1-CZ 4.15Å; Y485-F491 HydrophobicContact CE2-CE1 4.2Å; Y485-F491 AromaticContact CE2-CZ 3.77Å; Y485-F491 HydrophobicContact CE2-CZ 3.77Å; Y485-F491 HydrophobicContact CG-CE2 4.3Å; Y485-F491 AromaticContact CG-CZ 3.71Å; Y485-F491 HydrophobicContact CG-CZ 3.71Å; E489-F491 HydrophobicContact CB-CE2 3.88Å; E489-F491 HydrophobicContact CG-CD2 4.15Å; E489-F491 HydrophobicContact CG-CE2 3.48Å; E489-F491 VanDerWaalsContact CG-CE2 3.48Å; E489-F491 HydrophobicContact CG-CZ 3.94Å; F491-K497 HydrophobicContact CE1-CG 4.06Å; F491-F539 HydrophobicContact CB-CD1 4.41Å; F491-F539 HydrophobicContact CB-CE1 3.82Å; F491-F539 HydrophobicContact CB-CE2 4.25Å; F491-F539 HydrophobicContact CB-CZ 3.73Å; F491-F539 HydrophobicContact CD1-CB 4.32Å; F491-F539 AromaticContact CD1-CD1 3.9Å; F491-F539 HydrophobicContact CD1-CD1 3.9Å; F491-F539 AromaticContact CD1-CD2 3.38Å; F491-F539 HydrophobicContact CD1-CD2 3.38Å; F491-F539 AromaticContact CD1-CE1 4Å; F491-F539 HydrophobicContact CD1-CE1 4Å; F491-F539 AromaticContact CD1-CE2 3.49Å; F491-F539 HydrophobicContact CD1-CE2 3.49Å; F491-F539 VanDerWaalsContact CD1-CE2 3.49Å; F491-F539 AromaticContact CD1-CG 3.6Å; F491-F539 HydrophobicContact CD1-CG 3.6Å; F491-F539 AromaticContact CD1-CZ 3.8Å; F491-F539 HydrophobicContact CD1-CZ 3.8Å; F491-F539 AromaticContact CE1-CD2 3.72Å; F491-F539 HydrophobicContact CE1-CD2 3.72Å; F491-F539 HydrophobicContact CE1-CE2 4.09Å; F491-F539 HydrophobicContact CE1-CG 4.13Å; F491-F539 HydrophobicContact CG-CD2 4.38Å; F491-F539 HydrophobicContact CG-CE1 4.37Å; F491-F539 HydrophobicContact CG-CE2 4.07Å; F491-F539 HydrophobicContact CG-CZ 4.06Å
492E98.7Very high97.7Very high120 Ų12052.5 Ų52.556%0.56128%0.276SS*.  trans-139.6149.2-179.4-66179.1-157.300108.8G494 V495 F539E492-G494 PolarHBondContact O-N 2.94Å; E492-V495 HydrophobicContact CB-CB 4.1Å; E492-V495 HydrophobicContact CB-CG2 3.76Å; E492-V495 PolarHBondContact O-N 3.37Å; E492-F539 WeakPolarHBondContact O-CD1 3.39Å
493V98.8Very high97.5Very high49 Ų4959.8 Ų59.830%0.29731%0.31SS..THydrogen-bonded Turntrans-65129.3176.1174.80000109.3T448 F450 L464 V495 T540 P543T448-V493 HydrophobicContact CG2-CG1 3.71Å; T448-V493 HydrophobicContact CG2-CG2 4.38Å; F450-V493 HydrophobicContact CE1-CG2 3.85Å; F450-V493 HydrophobicContact CZ-CG2 3.68Å; L464-V493 HydrophobicContact CB-CG2 4.48Å; V493-V495 VanDerWaalsContact C-N 3.34Å; V493-T540 HydrophobicContact CG1-CG2 4.44Å; V493-P543 HydrophobicContact CG1-CG 3.75Å
494G98.6Very high97.3Very high16 Ų1662.8 Ų62.817%0.16533%0.331CS..THydrogen-bonded Turntrans80.411.2178.800000115.1E492 T540 D545E492-G494 PolarHBondContact O-N 2.94Å; G494-T540 VanDerWaalsContact CA-OG1 3.26Å; G494-T540 WeakPolarHBondContact CA-OG1 3.45Å; G494-T540 PolarHBondContact N-OG1 3.17Å; G494-D545 WeakPolarHBondContact O-CA 3.48Å; G494-D545 VanDerWaalsContact O-CB 3.24Å; G494-D545 WeakPolarHBondContact O-CB 3.31Å
495V98.8Very high97.3Very high54 Ų5461.8 Ų61.833%0.32733%0.327SS..  trans-117.3116.5179.1-177.50000109.6E492 V493E492-V495 HydrophobicContact CB-CB 4.1Å; E492-V495 HydrophobicContact CB-CG2 3.76Å; E492-V495 PolarHBondContact O-N 3.37Å; V493-V495 VanDerWaalsContact C-N 3.34Å
496A98.8Very high97.1Very high8 Ų863.4 Ų63.47%0.06634%0.338CS..  trans-83.5168.2179.500000111.8I536 D537 D545 T548A496-I536 HydrophobicContact CB-CG2 3.91Å; A496-D537 WeakPolarHBondContact CA-O 3.5Å; A496-D545 HydrophobicContact CB-CB 3.67Å; A496-D545 PolarHBondContact N-OD2 3.42Å; A496-T548 HydrophobicContact CB-CG2 4.49Å
497K98.8Very high97.2Very high34 Ų3462.1 Ų62.115%0.14833%0.329CS..EExtended strand (participates in β ladder)trans-118.8123175.9-62.1-64.7179.5175.80110.6Y485 E489 K490 F491 V499 I536 D537Y485-K497 HydrophobicContact CE1-CB 3.99Å; Y485-K497 HydrophobicContact CE1-CG 3.92Å; Y485-K497 VanDerWaalsContact OH-CB 3.3Å; Y485-K497 WeakPolarHBondContact OH-CB 3.4Å; E489-K497 WeakPolarHBondContact OE1-CE 3.19Å; E489-K497 IonicContact OE1-NZ 3.95Å; E489-K497 PolarHBondContact OE1-NZ 3.16Å; K490-K497 WeakPolarHBondContact O-CE 3.44Å; K490-K497 PolarHBondContact O-NZ 3.35Å; F491-K497 HydrophobicContact CE1-CG 4.06Å; K497-V499 HydrophobicContact CB-CG1 4.17Å; K497-V499 PolarHBondContact O-N 2.84Å; K497-I536 CarbonylContact O-C 3.59Å; K497-I536 WeakPolarHBondContact O-CA 3.25Å; K497-D537 HydrophobicContact CB-CB 4.33Å; K497-D537 PolarHBondContact N-O 3.36Å; K497-D537 PolarHBondContact O-N 2.97Å
498V98.7Very high97.4Very high51 Ų5160 Ų6031%0.30932%0.315SS..EExtended strand (participates in β ladder)trans-82101.2166.8-175.10000107.7R500 Q501 V535 I536 T548V498-R500 WeakPolarHBondContact CG1-O 3.41Å; V498-Q501 HydrophobicContact CG1-CB 3.79Å; V498-Q501 HydrophobicContact CG1-CG 4.42Å; V498-V535 CarbonylContact C-O 3.58Å; V498-I536 HydrophobicContact CG2-CG1 4.36Å; V498-T548 HydrophobicContact CG2-CG2 3.73Å
499V98.1Very high97.7Very high22 Ų2254.4 Ų54.413%0.13329%0.285CS..EExtended strand (participates in β ladder)trans-87.8-20.6-172.7-61.90000113I484 Y485 K497 L516 L520 V535 D537I484-V499 HydrophobicContact CD1-CG1 4.29Å; Y485-V499 HydrophobicContact CE1-CG1 3.99Å; Y485-V499 VanDerWaalsContact OH-CG1 3.25Å; Y485-V499 WeakPolarHBondContact OH-CG1 3.4Å; K497-V499 HydrophobicContact CB-CG1 4.17Å; K497-V499 PolarHBondContact O-N 2.84Å; V499-L516 HydrophobicContact CG2-CD1 4.08Å; V499-L520 HydrophobicContact CG2-CD2 3.88Å; V499-V535 HydrophobicContact CG2-CB 3.76Å; V499-V535 HydrophobicContact CG2-CG1 3.58Å; V499-V535 WeakPolarHBondContact CG2-O 3.45Å; V499-V535 PolarHBondContact N-O 2.92Å; V499-D537 HydrophobicContact CG1-CB 4.1Å
500R98.1Very high97.7Very high92 Ų9251.5 Ų51.535%0.34727%0.271SS..EExtended strand (participates in β ladder)trans-142.9136.6171.1-65.7-65.4-177-86.2-2.6108.8V498 L520 Y523 C534 V535V498-R500 WeakPolarHBondContact CG1-O 3.41Å; R500-L520 HydrophobicContact CG-CD2 3.67Å; R500-Y523 HydrophobicContact CB-CD2 3.98Å; R500-Y523 HydrophobicContact CB-CE2 3.9Å; R500-Y523 HydrophobicContact CB-CG 4.44Å; R500-Y523 HydrophobicContact CG-CD1 4.13Å; R500-Y523 HydrophobicContact CG-CD2 4.16Å; R500-Y523 HydrophobicContact CG-CE1 4.2Å; R500-Y523 HydrophobicContact CG-CE2 4.24Å; R500-Y523 HydrophobicContact CG-CG 4.13Å; R500-C534 WeakPolarHBondContact O-CA 3.48Å; R500-V535 HydrophobicContact CB-CB 4.07Å; R500-V535 HydrophobicContact CB-CG2 4.1Å; R500-V535 HydrophobicContact CG-CB 4.45Å; R500-V535 HydrophobicContact CG-CG2 4.43Å; R500-V535 PolarHBondContact N-O 3.3Å; R500-V535 PolarHBondContact O-N 3.13Å
501Q97.2Very high97.9Very high119 Ų11943.9 Ų43.956%0.55624%0.238SC*.  trans-155.1151.8175.3-171.1174.58.800110.7V498 D505V498-Q501 HydrophobicContact CG1-CB 3.79Å; V498-Q501 HydrophobicContact CG1-CG 4.42Å; Q501-D505 WeakPolarHBondContact CA-OD2 3.45Å
502S96.5Very high97.9Very high35 Ų3543.2 Ų43.225%0.24524%0.236CC..  trans-151165.7166.477.40000111.2S504 D505 N532S502-S504 PolarHBondContact O-N 3.4Å; S502-S504 PolarHBondContact OG-N 2.84Å; S502-D505 VanDerWaalsContact N-CG 3.25Å; S502-D505 PolarHBondContact N-OD1 3.49Å; S502-D505 PolarHBondContact N-OD2 2.92Å; S502-D505 VanDerWaalsContact O-CG 3.22Å; S502-D505 PolarHBondContact O-N 2.93Å; S502-D505 PolarHBondContact OG-OD1 2.98Å; S502-N532 VanDerWaalsContact OG-CB 3.28Å; S502-N532 WeakPolarHBondContact OG-CB 3.34Å; S502-N532 PolarHBondContact OG-ND2 3.18Å
503D94.1Very high97.9Very high182 Ų18237.6 Ų37.697%0.97321%0.209SC*.THydrogen-bonded Turntrans-69.5-10.7177.3-62-29.3000113.6
504S95.1Very high97.9Very high66 Ų6635.6 Ų35.646%0.46220%0.198SC..THydrogen-bonded Turntrans-114.523.3-178.780.50000112.3S502 N532S502-S504 PolarHBondContact O-N 3.4Å; S502-S504 PolarHBondContact OG-N 2.84Å; S504-N532 PolarHBondContact OG-ND2 3.25Å
505D97.3Very high97.9Very high12 Ų1234.9 Ų34.96%0.06419%0.19CC..EExtended strand (participates in β ladder)trans-69131.3178.3-70.3-18.6000110.7Q501 S502 N532 I533 C534 T556Q501-D505 WeakPolarHBondContact CA-OD2 3.45Å; S502-D505 VanDerWaalsContact N-CG 3.25Å; S502-D505 PolarHBondContact N-OD1 3.49Å; S502-D505 PolarHBondContact N-OD2 2.92Å; S502-D505 VanDerWaalsContact O-CG 3.22Å; S502-D505 PolarHBondContact O-N 2.93Å; S502-D505 PolarHBondContact OG-OD1 2.98Å; D505-N532 WeakPolarHBondContact CA-O 3.31Å; D505-N532 VanDerWaalsContact OD1-CB 3.25Å; D505-N532 WeakPolarHBondContact OD1-CB 3.3Å; D505-I533 VanDerWaalsContact CG-C 3.49Å; D505-C534 HydrophobicContact CB-CB 4.17Å; D505-C534 WeakPolarHBondContact OD2-CA 3.33Å; D505-C534 WeakPolarHBondContact OD2-CB 3.31Å; D505-C534 PolarHBondContact OD2-N 2.99Å; D505-T556 HydrophobicContact CB-CG2 3.63Å
506V95.4Very high97.9Very high46 Ų4632.3 Ų32.328%0.27917%0.174SC..EExtended strand (participates in β ladder)trans-105.1-16.6-172.3-57.30000113.6N532 F624V506-N532 WeakPolarHBondContact CG2-O 3.25Å; V506-N532 PolarHBondContact N-O 2.85Å; V506-F624 HydrophobicContact CB-CE1 3.88Å; V506-F624 HydrophobicContact CB-CE2 4.26Å; V506-F624 HydrophobicContact CB-CZ 3.34Å; V506-F624 HydrophobicContact CG1-CZ 4.32Å; V506-F624 HydrophobicContact CG2-CE1 4.2Å; V506-F624 HydrophobicContact CG2-CE2 3.66Å; V506-F624 HydrophobicContact CG2-CZ 3.24Å
507V98Very high97.9Very high0 Ų033 Ų330%018%0.176CC..EExtended strand (participates in β ladder)trans-147.7142.8175.9-179.30000109.3V509 I533 C534 Q559 I561 V620 T623 F624V507-V509 HydrophobicContact CG1-CG2 4.27Å; V507-I533 HydrophobicContact CB-CG2 4.3Å; V507-I533 WeakPolarHBondContact O-CA 3.18Å; V507-I533 WeakPolarHBondContact O-CB 3.39Å; V507-C534 PolarHBondContact O-N 3.34Å; V507-Q559 HydrophobicContact CB-CB 4.49Å; V507-Q559 HydrophobicContact CG1-CB 4.29Å; V507-Q559 HydrophobicContact CG2-CB 4.11Å; V507-I561 HydrophobicContact CG1-CB 4.35Å; V507-I561 HydrophobicContact CG1-CD1 3.75Å; V507-I561 HydrophobicContact CG1-CG1 3.77Å; V507-V620 HydrophobicContact CG2-CG1 4.15Å; V507-T623 HydrophobicContact CG2-CG2 3.97Å; V507-F624 HydrophobicContact CG2-CE2 4.21Å; V507-F624 HydrophobicContact CG2-CZ 4Å
508T98.8Very high97.9Very high0 Ų032.4 Ų32.40%017%0.174CC..EExtended strand (participates in β ladder)trans-91.3115.4167.2-67.60000109.6I510 I536 C552 T556 Q559 I560 I561T508-I510 HydrophobicContact CG2-CD1 4.49Å; T508-I510 HydrophobicContact CG2-CG1 4.06Å; T508-I536 HydrophobicContact CG2-CD1 3.49Å; T508-I536 VanDerWaalsContact CG2-CD1 3.49Å; T508-I536 HydrophobicContact CG2-CG1 4.03Å; T508-C552 HydrophobicContact CG2-CB 3.96Å; T508-C552 VanDerWaalsContact OG1-C 3.24Å; T508-C552 PolarHBondContact OG1-O 3.45Å; T508-T556 PolarHBondContact N-OG1 3.32Å; T508-T556 VanDerWaalsContact N-OG1 3.15Å; T508-T556 VanDerWaalsContact OG1-CG2 3.29Å; T508-T556 WeakPolarHBondContact OG1-CG2 3.34Å; T508-T556 PolarHBondContact OG1-OG1 2.84Å; T508-Q559 PolarHBondContact N-O 3.01Å; T508-I560 CarbonylContact O-C 3.47Å; T508-I560 VanDerWaalsContact O-CA 3.31Å; T508-I560 WeakPolarHBondContact O-CA 3.47Å; T508-I561 PolarHBondContact O-N 3.23Å
509V98.9Very high97.9Very high0 Ų030 Ų300%016%0.159CC..EExtended strand (participates in β ladder)trans-101.5126.7176-177.50000109.8V507 A519 I533 C534 V535 I536 I561 V563 I616 V620V507-V509 HydrophobicContact CG1-CG2 4.27Å; V509-A519 HydrophobicContact CG1-CB 3.81Å; V509-I533 HydrophobicContact CB-CD1 4.33Å; V509-I533 HydrophobicContact CG2-CB 4.38Å; V509-I533 HydrophobicContact CG2-CD1 3.71Å; V509-C534 PolarHBondContact N-O 2.86Å; V509-V535 CarbonylContact O-C 3.57Å; V509-V535 VanDerWaalsContact O-CA 3.31Å; V509-V535 WeakPolarHBondContact O-CA 3.35Å; V509-I536 PolarHBondContact O-N 3.19Å; V509-I561 CarbonylContact C-O 3.48Å; V509-I561 WeakPolarHBondContact CA-O 3.47Å; V509-I561 HydrophobicContact CG2-CB 4.33Å; V509-V563 HydrophobicContact CG1-CG1 4.2Å; V509-I616 HydrophobicContact CG1-CG2 4.04Å; V509-I616 HydrophobicContact CG2-CG2 4.38Å; V509-V620 HydrophobicContact CG2-CG2 4.2Å
510I98.9Very high98Very high0 Ų029.6 Ų29.60%016%0.156CC..EExtended strand (participates in β ladder)trans-116.6116.6-179-45.9-179.7000108.3T508 I536 P538 I549 I560 I561 T562 V563 L572 V576T508-I510 HydrophobicContact CG2-CD1 4.49Å; T508-I510 HydrophobicContact CG2-CG1 4.06Å; I510-I536 WeakPolarHBondContact CA-O 3.49Å; I510-I536 HydrophobicContact CG1-CB 4.2Å; I510-I536 HydrophobicContact CG1-CD1 4.44Å; I510-I536 HydrophobicContact CG2-CB 4.31Å; I510-I536 HydrophobicContact CG2-CG2 4.32Å; I510-P538 HydrophobicContact CG2-CG 3.58Å; I510-I549 HydrophobicContact CD1-CD1 4.17Å; I510-I549 HydrophobicContact CD1-CG1 3.99Å; I510-I549 HydrophobicContact CD1-CG2 3.9Å; I510-I560 HydrophobicContact CD1-CG2 3.75Å; I510-I560 HydrophobicContact CG1-CG2 4.15Å; I510-I561 PolarHBondContact N-O 2.94Å; I510-T562 HydrophobicContact CB-CG2 4.32Å; I510-T562 HydrophobicContact CD1-CG2 4.44Å; I510-T562 WeakPolarHBondContact O-CA 3.3Å; I510-V563 PolarHBondContact O-N 3.31Å; I510-L572 HydrophobicContact CG2-CD1 4.26Å; I510-L572 HydrophobicContact CG2-CD2 4.22Å; I510-V576 HydrophobicContact CD1-CG1 4.17Å; I510-V576 HydrophobicContact CD1-CG2 4.05Å
511G98.9Very high98Very high0 Ų029 Ų290%016%0.163CC..EExtended strand (participates in β ladder)trans-136.6160.7178.600000111.1I536 P538G511-I536 PolarHBondContact N-O 2.91Å; G511-P538 WeakPolarHBondContact O-CD 3.43Å
512A98.9Very high98Very high2 Ų223.3 Ų23.32%0.01714%0.136CC..  trans-146.3147-178.600000111Y451 V514 T515 I541Y451-A512 HydrophobicContact CD1-CB 3.32Å; Y451-A512 HydrophobicContact CE1-CB 3.59Å; Y451-A512 WeakPolarHBondContact CE1-O 3.46Å; Y451-A512 HydrophobicContact CG-CB 3.91Å; Y451-A512 PolarHBondContact OH-O 3.21Å; A512-V514 PolarHBondContact O-N 3Å; A512-T515 PolarHBondContact N-OG1 3.34Å; A512-T515 VanDerWaalsContact N-OG1 3.11Å; A512-T515 PolarHBondContact O-N 3.03Å; A512-T515 PolarHBondContact O-OG1 2.75Å; A512-I541 HydrophobicContact CB-CD1 4.42Å
513G98.8Very high98.1Very high1 Ų122.4 Ų22.41%0.0113%0.127CC..THydrogen-bonded Turntrans58.7-130.2-173.500000110.7S453 T515 L516 H517S453-G513 PolarHBondContact OG-N 3.5Å; G513-T515 VanDerWaalsContact C-N 3.27Å; G513-T515 PolarHBondContact O-N 3.34Å; G513-L516 WeakPolarHBondContact O-CB 3.2Å; G513-L516 PolarHBondContact O-N 3.49Å; G513-H517 PolarHBondContact O-CD2 3.24Å; G513-H517 VanDerWaalsContact O-CD2 3.26Å
514V98.8Very high98.3Very high8 Ų818.3 Ų18.35%0.04811%0.106CC..Hα-helixtrans-58.7-34.9-179.2-61.90000113.3P479 A512 L516 H517 E518 D565 L606P479-V514 HydrophobicContact CG-CG1 4.16Å; A512-V514 PolarHBondContact O-N 3Å; V514-L516 VanDerWaalsContact C-N 3.3Å; V514-L516 PolarHBondContact O-N 3.31Å; V514-H517 PolarHBondContact O-N 2.97Å; V514-H517 VanDerWaalsContact O-N 3.16Å; V514-E518 PolarHBondContact O-N 3.22Å; V514-E518 VanDerWaalsContact O-N 3.13Å; V514-D565 HydrophobicContact CG2-CB 3.84Å; V514-L606 HydrophobicContact CG2-CD2 4.39Å
515T98.9Very high98.4Very high0 Ų017 Ų170%010%0.099CC..Hα-helixtrans-76.1-18.7-177.163.30000113A512 G513 A519 V563 D565 I611A512-T515 PolarHBondContact N-OG1 3.34Å; A512-T515 VanDerWaalsContact N-OG1 3.11Å; A512-T515 PolarHBondContact O-N 3.03Å; A512-T515 PolarHBondContact O-OG1 2.75Å; G513-T515 VanDerWaalsContact C-N 3.27Å; G513-T515 PolarHBondContact O-N 3.34Å; T515-A519 WeakPolarHBondContact O-CB 3.24Å; T515-A519 PolarHBondContact O-N 3.37Å; T515-V563 WeakPolarHBondContact CB-O 3.47Å; T515-V563 HydrophobicContact CG2-CG2 4.03Å; T515-V563 PolarHBondContact OG1-O 3.39Å; T515-D565 HydrophobicContact CG2-CB 4.1Å; T515-I611 HydrophobicContact CG2-CD1 4.49Å
516L98.9Very high98.4Very high0 Ų016.4 Ų16.40%010%0.095CC..Hα-helixtrans-65.2-42167.8-176.269.7000110.7I484 V499 G513 V514 A519 L520 V535 D537I484-L516 HydrophobicContact CD1-CD2 3.6Å; V499-L516 HydrophobicContact CG2-CD1 4.08Å; G513-L516 WeakPolarHBondContact O-CB 3.2Å; G513-L516 PolarHBondContact O-N 3.49Å; V514-L516 VanDerWaalsContact C-N 3.3Å; V514-L516 PolarHBondContact O-N 3.31Å; L516-A519 WeakPolarHBondContact O-CB 3.49Å; L516-A519 PolarHBondContact O-N 2.85Å; L516-L520 WeakPolarHBondContact O-CG 3.48Å; L516-L520 PolarHBondContact O-N 3.42Å; L516-V535 HydrophobicContact CD1-CG1 3.75Å; L516-D537 HydrophobicContact CD1-CB 3.87Å; L516-D537 HydrophobicContact CD2-CB 3.63Å; L516-D537 HydrophobicContact CG-CB 4.39Å
517H98.9Very high98.4Very high24 Ų2419.3 Ų19.311%0.11111%0.105CC..Hα-helixtrans-69.3-35.8178-65-82.2000111.8S453 T481 A482 G513 V514 A519 L520 T521S453-H517 PolarHBondContact O-NE2 3.39Å; T481-H517 VanDerWaalsContact CB-CD2 3.48Å; T481-H517 WeakPolarHBondContact CB-CD2 3.21Å; T481-H517 VanDerWaalsContact CB-NE2 3.31Å; T481-H517 WeakPolarHBondContact CB-NE2 3.25Å; T481-H517 VanDerWaalsContact CG2-CD2 3.48Å; T481-H517 WeakPolarHBondContact CG2-CD2 3.43Å; T481-H517 PolarHBondContact OG1-NE2 2.88Å; A482-H517 PolarHBondContact O-CE1 3.46Å; G513-H517 PolarHBondContact O-CD2 3.24Å; G513-H517 VanDerWaalsContact O-CD2 3.26Å; V514-H517 PolarHBondContact O-N 2.97Å; V514-H517 VanDerWaalsContact O-N 3.16Å; H517-A519 VanDerWaalsContact C-N 3.34Å; H517-L520 PolarHBondContact O-N 3.14Å; H517-T521 PolarHBondContact O-N 3.48Å; H517-T521 PolarHBondContact O-OG1 3.13Å
518E98.9Very high98.2Very high21 Ų2124.2 Ų24.210%0.09814%0.139CC..Hα-helixtrans-63.9-38.8169.8-65.6-60.7111.100111.5V514 T521 A522 Q603 L606 S612 A613 I616V514-E518 PolarHBondContact O-N 3.22Å; V514-E518 VanDerWaalsContact O-N 3.13Å; E518-T521 PolarHBondContact O-N 3.41Å; E518-A522 WeakPolarHBondContact O-CB 3.31Å; E518-A522 PolarHBondContact O-N 3.16Å; E518-Q603 PolarHBondContact OE2-NE2 3.29Å; E518-L606 HydrophobicContact CG-CD1 4.12Å; E518-S612 VanDerWaalsContact OE2-CA 3.31Å; E518-S612 WeakPolarHBondContact OE2-CA 3.26Å; E518-A613 HydrophobicContact CB-CB 4.38Å; E518-A613 VanDerWaalsContact O-CB 3.31Å; E518-A613 WeakPolarHBondContact O-CB 3.35Å; E518-A613 PolarHBondContact OE2-N 3.02Å; E518-I616 HydrophobicContact CB-CD1 3.88Å
519A98.9Very high97.9Very high0 Ų028.5 Ų28.50%016%0.159CC..Hα-helixtrans-66.7-38.8175.500000112.7V509 T515 L516 H517 T521 A522 Y523 V535 I616V509-A519 HydrophobicContact CG1-CB 3.81Å; T515-A519 WeakPolarHBondContact O-CB 3.24Å; T515-A519 PolarHBondContact O-N 3.37Å; L516-A519 WeakPolarHBondContact O-CB 3.49Å; L516-A519 PolarHBondContact O-N 2.85Å; H517-A519 VanDerWaalsContact C-N 3.34Å; A519-T521 VanDerWaalsContact C-N 3.34Å; A519-A522 PolarHBondContact O-N 3.22Å; A519-Y523 WeakPolarHBondContact O-CB 3.4Å; A519-Y523 PolarHBondContact O-N 2.73Å; A519-V535 HydrophobicContact CB-CG1 3.97Å; A519-I616 HydrophobicContact CB-CD1 4.16Å
520L98.8Very high97.6Very high14 Ų1431.6 Ų31.67%0.07319%0.19CC..Hα-helixtrans-64.5-39.1172.6-69.8174.9000111.8I484 V499 R500 L516 H517 Y523 D524 V535I484-L520 HydrophobicContact CD1-CD1 4.39Å; I484-L520 HydrophobicContact CG2-CD1 4.06Å; V499-L520 HydrophobicContact CG2-CD2 3.88Å; R500-L520 HydrophobicContact CG-CD2 3.67Å; L516-L520 WeakPolarHBondContact O-CG 3.48Å; L516-L520 PolarHBondContact O-N 3.42Å; H517-L520 PolarHBondContact O-N 3.14Å; L520-Y523 WeakPolarHBondContact O-CB 3.48Å; L520-Y523 PolarHBondContact O-N 3.25Å; L520-D524 PolarHBondContact O-N 3.33Å; L520-D524 VanDerWaalsContact O-N 3.1Å; L520-V535 HydrophobicContact CD2-CG1 4.36Å
521T98.6Very high97.3Very high78 Ų7834.8 Ų34.848%0.47921%0.205SC..Hα-helixtrans-65.2-41174.1-57.10000111.2H517 E518 A519 Y523 D524 A525 A613H517-T521 PolarHBondContact O-N 3.48Å; H517-T521 PolarHBondContact O-OG1 3.13Å; E518-T521 PolarHBondContact O-N 3.41Å; A519-T521 VanDerWaalsContact C-N 3.34Å; T521-Y523 VanDerWaalsContact C-N 3.35Å; T521-D524 PolarHBondContact O-N 3.05Å; T521-A525 PolarHBondContact O-N 3.11Å; T521-A525 VanDerWaalsContact O-N 3.13Å; T521-A613 HydrophobicContact CG2-CB 3.82Å
522A98.7Very high97.1Very high0 Ų036.3 Ų36.30%021%0.212CC..Hα-helixtrans-64.5-38.4174.400000112.2E518 A519 A525 L526 A613 I616 V617E518-A522 WeakPolarHBondContact O-CB 3.31Å; E518-A522 PolarHBondContact O-N 3.16Å; A519-A522 PolarHBondContact O-N 3.22Å; A522-A525 PolarHBondContact O-N 3.44Å; A522-L526 WeakPolarHBondContact O-CB 3.32Å; A522-L526 WeakPolarHBondContact O-CD1 3.36Å; A522-L526 WeakPolarHBondContact O-CG 3.31Å; A522-L526 PolarHBondContact O-N 3.43Å; A522-A613 HydrophobicContact CB-CB 4.32Å; A522-I616 HydrophobicContact CB-CB 3.82Å; A522-I616 HydrophobicContact CB-CG2 3.63Å; A522-V617 HydrophobicContact CB-CG2 3.74Å
523Y98.4Very high97.1Very high16 Ų1636.2 Ų36.26%0.06321%0.212CC..Hα-helixtrans-57.5-49.7173.6168.9-88.2000111.2R500 A519 L520 T521 A525 L526 K527 I533 V535R500-Y523 HydrophobicContact CB-CD2 3.98Å; R500-Y523 HydrophobicContact CB-CE2 3.9Å; R500-Y523 HydrophobicContact CB-CG 4.44Å; R500-Y523 HydrophobicContact CG-CD1 4.13Å; R500-Y523 HydrophobicContact CG-CD2 4.16Å; R500-Y523 HydrophobicContact CG-CE1 4.2Å; R500-Y523 HydrophobicContact CG-CE2 4.24Å; R500-Y523 HydrophobicContact CG-CG 4.13Å; A519-Y523 WeakPolarHBondContact O-CB 3.4Å; A519-Y523 PolarHBondContact O-N 2.73Å; L520-Y523 WeakPolarHBondContact O-CB 3.48Å; L520-Y523 PolarHBondContact O-N 3.25Å; T521-Y523 VanDerWaalsContact C-N 3.35Å; Y523-A525 VanDerWaalsContact C-N 3.32Å; Y523-A525 PolarHBondContact O-N 3.13Å; Y523-L526 PolarHBondContact O-N 3.29Å; Y523-K527 HydrophobicContact CE1-CD 3.86Å; Y523-K527 VanDerWaalsContact O-CB 3.22Å; Y523-K527 WeakPolarHBondContact O-CB 3.34Å; Y523-K527 PolarHBondContact O-N 3.27Å; Y523-K527 PolarHBondContact OH-NZ 3.49Å; Y523-I533 HydrophobicContact CD2-CG1 3.73Å; Y523-I533 VanDerWaalsContact CD2-O 3.29Å; Y523-I533 WeakPolarHBondContact CD2-O 3.14Å; Y523-I533 WeakPolarHBondContact CE2-O 3.01Å; Y523-I533 HydrophobicContact CG-CG1 4.35Å; Y523-V535 HydrophobicContact CD2-CG2 4.48Å
524D97.8Very high97.1Very high96 Ų9636.2 Ų36.251%0.51321%0.212SC..Hα-helixtrans-63.4-39.2-179.7-71.2-27.2000111.8L520 T521 S528L520-D524 PolarHBondContact O-N 3.33Å; L520-D524 VanDerWaalsContact O-N 3.1Å; T521-D524 PolarHBondContact O-N 3.05Å; D524-S528 PolarHBondContact O-N 3.2Å
525A97.9Very high97.1Very high38 Ų3835.9 Ų35.931%0.31421%0.21SC..Hα-helixtrans-63.8-50.4175.400000112.2T521 A522 Y523 K527 S528 V617T521-A525 PolarHBondContact O-N 3.11Å; T521-A525 VanDerWaalsContact O-N 3.13Å; A522-A525 PolarHBondContact O-N 3.44Å; Y523-A525 VanDerWaalsContact C-N 3.32Å; Y523-A525 PolarHBondContact O-N 3.13Å; A525-K527 VanDerWaalsContact C-N 3.34Å; A525-K527 PolarHBondContact O-N 2.86Å; A525-S528 WeakPolarHBondContact O-CB 3.4Å; A525-S528 PolarHBondContact O-N 3.35Å; A525-S528 PolarHBondContact O-OG 3.07Å; A525-V617 HydrophobicContact CB-CG2 4.17Å
526L97.3Very high97.1Very high0 Ų035.9 Ų35.90%021%0.21CC..Hα-helixtrans-65.8-35.9-179.9-74.9161000112.5A522 Y523 S528 E529 G530 K531 I533 V617 V620A522-L526 WeakPolarHBondContact O-CB 3.32Å; A522-L526 WeakPolarHBondContact O-CD1 3.36Å; A522-L526 WeakPolarHBondContact O-CG 3.31Å; A522-L526 PolarHBondContact O-N 3.43Å; Y523-L526 PolarHBondContact O-N 3.29Å; L526-S528 VanDerWaalsContact C-N 3.26Å; L526-S528 PolarHBondContact O-N 2.97Å; L526-E529 CarbonylContact O-C 3.56Å; L526-E529 WeakPolarHBondContact O-CA 3.36Å; L526-E529 WeakPolarHBondContact O-CB 3.49Å; L526-E529 PolarHBondContact O-N 3.28Å; L526-G530 PolarHBondContact O-N 2.69Å; L526-K531 CarbonylContact C-O 3.56Å; L526-K531 HydrophobicContact CB-CB 4.22Å; L526-K531 WeakPolarHBondContact CB-O 3.34Å; L526-K531 HydrophobicContact CD2-CB 4.28Å; L526-K531 HydrophobicContact CD2-CD 4.29Å; L526-K531 PolarHBondContact O-N 2.84Å; L526-K531 VanDerWaalsContact O-O 3.1Å; L526-I533 HydrophobicContact CD1-CD1 3.95Å; L526-I533 HydrophobicContact CD1-CG1 4.48Å; L526-I533 HydrophobicContact CD1-CG2 3.99Å; L526-V617 HydrophobicContact CD1-CG2 4.3Å; L526-V617 HydrophobicContact CD2-CG1 4.02Å; L526-V617 HydrophobicContact CG-CG1 4.32Å; L526-V617 HydrophobicContact CG-CG2 4.07Å; L526-V620 HydrophobicContact CD1-CB 3.93Å; L526-V620 HydrophobicContact CD1-CG1 3.84Å; L526-V620 HydrophobicContact CD1-CG2 3.9Å; L526-V620 HydrophobicContact CD2-CB 4.46Å; L526-V620 HydrophobicContact CD2-CG1 4.1Å
527K95.5Very high97.1Very high108 Ų10835.9 Ų35.947%0.4721%0.21SC..Hα-helixtrans-61.5-36.9176.2-175.3174.1-171.7169.70111.8Y523 A525 E529 G530 K531Y523-K527 HydrophobicContact CE1-CD 3.86Å; Y523-K527 VanDerWaalsContact O-CB 3.22Å; Y523-K527 WeakPolarHBondContact O-CB 3.34Å; Y523-K527 PolarHBondContact O-N 3.27Å; Y523-K527 PolarHBondContact OH-NZ 3.49Å; A525-K527 VanDerWaalsContact C-N 3.34Å; A525-K527 PolarHBondContact O-N 2.86Å; K527-E529 PolarHBondContact O-N 3.02Å; K527-G530 PolarHBondContact O-N 2.68Å; K527-K531 PolarHBondContact N-O 3.23Å
528S93.4Very high97.1Very high102 Ų10234.8 Ų34.871%0.71321%0.205SC*.Hα-helixtrans-63.8-19174.280.40000113.4D524 A525 L526D524-S528 PolarHBondContact O-N 3.2Å; A525-S528 WeakPolarHBondContact O-CB 3.4Å; A525-S528 PolarHBondContact O-N 3.35Å; A525-S528 PolarHBondContact O-OG 3.07Å; L526-S528 VanDerWaalsContact C-N 3.26Å; L526-S528 PolarHBondContact O-N 2.97Å
529E92.2Very high97.1Very high90 Ų9033.8 Ų33.842%0.42120%0.2SC..THydrogen-bonded Turntrans-985.2175.4-61.3169.2-152.800112.9L526 K527 K531 R621L526-E529 CarbonylContact O-C 3.56Å; L526-E529 WeakPolarHBondContact O-CA 3.36Å; L526-E529 WeakPolarHBondContact O-CB 3.49Å; L526-E529 PolarHBondContact O-N 3.28Å; K527-E529 PolarHBondContact O-N 3.02Å; E529-K531 VanDerWaalsContact C-N 3.34Å; E529-R621 IonicContact OE1-CZ 2.64Å; E529-R621 IonicContact OE1-NH2 3.73Å; E529-R621 PolarHBondContact OE1-NH2 3.23Å; E529-R621 IonicContact OE2-CZ 2.63Å; E529-R621 IonicContact OE2-NE 2.9Å; E529-R621 PolarHBondContact OE2-NE 2.96Å; E529-R621 IonicContact OE2-NH2 3.78Å; E529-R621 PolarHBondContact OE2-NH2 3.46Å
530G91.5Very high97.1Very high65 Ų6533.8 Ų33.867%0.6720%0.2SC*.THydrogen-bonded Turntrans75.417.4-17700000114.6L526 K527L526-G530 PolarHBondContact O-N 2.69Å; K527-G530 PolarHBondContact O-N 2.68Å
531K92.7Very high97.1Very high68 Ų6833.2 Ų33.230%0.29620%0.197SC..  trans-109114.3175.5-65.8-176.1179.7-175.30110L526 K527 E529L526-K531 CarbonylContact C-O 3.56Å; L526-K531 HydrophobicContact CB-CB 4.22Å; L526-K531 WeakPolarHBondContact CB-O 3.34Å; L526-K531 HydrophobicContact CD2-CB 4.28Å; L526-K531 HydrophobicContact CD2-CD 4.29Å; L526-K531 PolarHBondContact O-N 2.84Å; L526-K531 VanDerWaalsContact O-O 3.1Å; K527-K531 PolarHBondContact N-O 3.23Å; E529-K531 VanDerWaalsContact C-N 3.34Å
532N95.8Very high97.1Very high31 Ų3131.8 Ų31.817%0.16618%0.184CC..EExtended strand (participates in β ladder)trans-94.1143.8176.5-63.5-36.8000110.4S502 S504 D505 V506S502-N532 VanDerWaalsContact OG-CB 3.28Å; S502-N532 WeakPolarHBondContact OG-CB 3.34Å; S502-N532 PolarHBondContact OG-ND2 3.18Å; S504-N532 PolarHBondContact OG-ND2 3.25Å; D505-N532 WeakPolarHBondContact CA-O 3.31Å; D505-N532 VanDerWaalsContact OD1-CB 3.25Å; D505-N532 WeakPolarHBondContact OD1-CB 3.3Å; V506-N532 WeakPolarHBondContact CG2-O 3.25Å; V506-N532 PolarHBondContact N-O 2.85Å
533I98.4Very high97.1Very high0 Ų034.8 Ų34.80%020%0.203CC..EExtended strand (participates in β ladder)trans-127.5145.817460171.7000109.5D505 V507 V509 Y523 L526 V535 V620D505-I533 VanDerWaalsContact CG-C 3.49Å; V507-I533 HydrophobicContact CB-CG2 4.3Å; V507-I533 WeakPolarHBondContact O-CA 3.18Å; V507-I533 WeakPolarHBondContact O-CB 3.39Å; V509-I533 HydrophobicContact CB-CD1 4.33Å; V509-I533 HydrophobicContact CG2-CB 4.38Å; V509-I533 HydrophobicContact CG2-CD1 3.71Å; Y523-I533 HydrophobicContact CD2-CG1 3.73Å; Y523-I533 VanDerWaalsContact CD2-O 3.29Å; Y523-I533 WeakPolarHBondContact CD2-O 3.14Å; Y523-I533 WeakPolarHBondContact CE2-O 3.01Å; Y523-I533 HydrophobicContact CG-CG1 4.35Å; L526-I533 HydrophobicContact CD1-CD1 3.95Å; L526-I533 HydrophobicContact CD1-CG1 4.48Å; L526-I533 HydrophobicContact CD1-CG2 3.99Å; I533-V535 HydrophobicContact CD1-CG2 4.1Å; I533-V535 HydrophobicContact CG1-CG2 4.11Å; I533-V620 HydrophobicContact CG2-CG1 3.92Å; I533-V620 HydrophobicContact CG2-CG2 4.12Å
534C98.6Very high97.1Very high2 Ų235.6 Ų35.61%0.01421%0.209CC..EExtended strand (participates in β ladder)trans-79.1137.6167.41760000108R500 D505 V507 V509 T556R500-C534 WeakPolarHBondContact O-CA 3.48Å; D505-C534 HydrophobicContact CB-CB 4.17Å; D505-C534 WeakPolarHBondContact OD2-CA 3.33Å; D505-C534 WeakPolarHBondContact OD2-CB 3.31Å; D505-C534 PolarHBondContact OD2-N 2.99Å; V507-C534 PolarHBondContact O-N 3.34Å; V509-C534 PolarHBondContact N-O 2.86Å; C534-T556 HydrophobicContact CB-CG2 3.88Å
535V98.9Very high97.2Very high0 Ų031.9 Ų31.90%019%0.189CC..EExtended strand (participates in β ladder)trans-123125.2177-175.20000109.6V498 V499 R500 V509 L516 A519 L520 Y523 I533V498-V535 CarbonylContact C-O 3.58Å; V499-V535 HydrophobicContact CG2-CB 3.76Å; V499-V535 HydrophobicContact CG2-CG1 3.58Å; V499-V535 WeakPolarHBondContact CG2-O 3.45Å; V499-V535 PolarHBondContact N-O 2.92Å; R500-V535 HydrophobicContact CB-CB 4.07Å; R500-V535 HydrophobicContact CB-CG2 4.1Å; R500-V535 HydrophobicContact CG-CB 4.45Å; R500-V535 HydrophobicContact CG-CG2 4.43Å; R500-V535 PolarHBondContact N-O 3.3Å; R500-V535 PolarHBondContact O-N 3.13Å; V509-V535 CarbonylContact O-C 3.57Å; V509-V535 VanDerWaalsContact O-CA 3.31Å; V509-V535 WeakPolarHBondContact O-CA 3.35Å; L516-V535 HydrophobicContact CD1-CG1 3.75Å; A519-V535 HydrophobicContact CB-CG1 3.97Å; L520-V535 HydrophobicContact CD2-CG1 4.36Å; Y523-V535 HydrophobicContact CD2-CG2 4.48Å; I533-V535 HydrophobicContact CD1-CG2 4.1Å; I533-V535 HydrophobicContact CG1-CG2 4.11Å
536I98.9Very high97.2Very high0 Ų031.7 Ų31.70%019%0.187CC..EExtended strand (participates in β ladder)trans-114.6131.5180-59.5179.8000110.2A496 K497 V498 T508 V509 I510 G511 I549 C552A496-I536 HydrophobicContact CB-CG2 3.91Å; K497-I536 CarbonylContact O-C 3.59Å; K497-I536 WeakPolarHBondContact O-CA 3.25Å; V498-I536 HydrophobicContact CG2-CG1 4.36Å; T508-I536 HydrophobicContact CG2-CD1 3.49Å; T508-I536 VanDerWaalsContact CG2-CD1 3.49Å; T508-I536 HydrophobicContact CG2-CG1 4.03Å; V509-I536 PolarHBondContact O-N 3.19Å; I510-I536 WeakPolarHBondContact CA-O 3.49Å; I510-I536 HydrophobicContact CG1-CB 4.2Å; I510-I536 HydrophobicContact CG1-CD1 4.44Å; I510-I536 HydrophobicContact CG2-CB 4.31Å; I510-I536 HydrophobicContact CG2-CG2 4.32Å; G511-I536 PolarHBondContact N-O 2.91Å; I536-I549 HydrophobicContact CD1-CG1 4.38Å; I536-C552 HydrophobicContact CD1-CB 3.74Å
537D98.9Very high97.3Very high0 Ų035.2 Ų35.20%022%0.216CC..EExtended strand (participates in β ladder)trans-100112.9163.6-178.911.2000108.8S453 Y485 A496 K497 V499 L516 F539S453-D537 WeakPolarHBondContact CB-OD2 3.17Å; S453-D537 PolarHBondContact OG-OD1 2.76Å; S453-D537 PolarHBondContact OG-OD2 3.43Å; Y485-D537 WeakPolarHBondContact CE2-OD2 3.46Å; Y485-D537 VanDerWaalsContact OH-CB 3.24Å; Y485-D537 WeakPolarHBondContact OH-CB 3.49Å; Y485-D537 PolarHBondContact OH-OD2 2.95Å; A496-D537 WeakPolarHBondContact CA-O 3.5Å; K497-D537 HydrophobicContact CB-CB 4.33Å; K497-D537 PolarHBondContact N-O 3.36Å; K497-D537 PolarHBondContact O-N 2.97Å; V499-D537 HydrophobicContact CG1-CB 4.1Å; L516-D537 HydrophobicContact CD1-CB 3.87Å; L516-D537 HydrophobicContact CD2-CB 3.63Å; L516-D537 HydrophobicContact CG-CB 4.39Å; D537-F539 PolarHBondContact O-N 2.98Å; D537-F539 PolarHBondContact OD1-N 3.11Å
538P98.9Very high97.4Very high1 Ų131.9 Ų31.91%0.00621%0.205CC..  trans-61.4-27.5-177.7-25.334.2000114.3I510 G511 T540 I541 L544 L572I510-P538 HydrophobicContact CG2-CG 3.58Å; G511-P538 WeakPolarHBondContact O-CD 3.43Å; P538-T540 PolarHBondContact O-N 2.92Å; P538-I541 HydrophobicContact CB-CD1 4.02Å; P538-I541 HydrophobicContact CG-CD1 4.24Å; P538-L544 HydrophobicContact CB-CD1 4.22Å; P538-L572 HydrophobicContact CG-CD1 3.82Å; P538-L572 HydrophobicContact CG-CD2 4.39Å
539F98.9Very high97.7Very high0 Ų027 Ų270%017%0.171CC..SBendtrans58.8-56.7-167-179.4-116.4000114.6F450 Y451 A461 L464 F491 E492 D537F450-F539 HydrophobicContact CD1-CE1 4.03Å; F450-F539 AromaticContact CD1-CZ 3.92Å; F450-F539 HydrophobicContact CD1-CZ 3.92Å; F450-F539 HydrophobicContact CE1-CE1 4.05Å; F450-F539 HydrophobicContact CE1-CZ 4.16Å; Y451-F539 PolarHBondContact N-O 3.33Å; A461-F539 HydrophobicContact CB-CE2 4.16Å; A461-F539 HydrophobicContact CB-CZ 4.22Å; L464-F539 HydrophobicContact CD1-CE1 3.66Å; L464-F539 HydrophobicContact CD1-CZ 3.75Å; F491-F539 HydrophobicContact CB-CD1 4.41Å; F491-F539 HydrophobicContact CB-CE1 3.82Å; F491-F539 HydrophobicContact CB-CE2 4.25Å; F491-F539 HydrophobicContact CB-CZ 3.73Å; F491-F539 HydrophobicContact CD1-CB 4.32Å; F491-F539 AromaticContact CD1-CD1 3.9Å; F491-F539 HydrophobicContact CD1-CD1 3.9Å; F491-F539 AromaticContact CD1-CD2 3.38Å; F491-F539 HydrophobicContact CD1-CD2 3.38Å; F491-F539 AromaticContact CD1-CE1 4Å; F491-F539 HydrophobicContact CD1-CE1 4Å; F491-F539 AromaticContact CD1-CE2 3.49Å; F491-F539 HydrophobicContact CD1-CE2 3.49Å; F491-F539 VanDerWaalsContact CD1-CE2 3.49Å; F491-F539 AromaticContact CD1-CG 3.6Å; F491-F539 HydrophobicContact CD1-CG 3.6Å; F491-F539 AromaticContact CD1-CZ 3.8Å; F491-F539 HydrophobicContact CD1-CZ 3.8Å; F491-F539 AromaticContact CE1-CD2 3.72Å; F491-F539 HydrophobicContact CE1-CD2 3.72Å; F491-F539 HydrophobicContact CE1-CE2 4.09Å; F491-F539 HydrophobicContact CE1-CG 4.13Å; F491-F539 HydrophobicContact CG-CD2 4.38Å; F491-F539 HydrophobicContact CG-CE1 4.37Å; F491-F539 HydrophobicContact CG-CE2 4.07Å; F491-F539 HydrophobicContact CG-CZ 4.06Å; E492-F539 WeakPolarHBondContact O-CD1 3.39Å; D537-F539 PolarHBondContact O-N 2.98Å; D537-F539 PolarHBondContact OD1-N 3.11Å
540T98.9Very high98Very high0 Ų023.8 Ų23.80%016%0.156CC..EExtended strand (participates in β ladder)trans-111.7132.4167.555.20000111.2T448 V449 F450 V493 G494 P538 P543T448-T540 HydrophobicContact CG2-CG2 4.49Å; V449-T540 CarbonylContact O-C 3.53Å; V449-T540 WeakPolarHBondContact O-CA 3.46Å; V449-T540 WeakPolarHBondContact O-CB 3.33Å; F450-T540 HydrophobicContact CD1-CG2 3.51Å; F450-T540 HydrophobicContact CE1-CG2 3.73Å; F450-T540 HydrophobicContact CG-CG2 4.15Å; V493-T540 HydrophobicContact CG1-CG2 4.44Å; G494-T540 VanDerWaalsContact CA-OG1 3.26Å; G494-T540 WeakPolarHBondContact CA-OG1 3.45Å; G494-T540 PolarHBondContact N-OG1 3.17Å; P538-T540 PolarHBondContact O-N 2.92Å; T540-P543 WeakPolarHBondContact CB-O 3.42Å; T540-P543 PolarHBondContact OG1-O 2.53Å
541I98.9Very high98.3Very high3 Ų324.3 Ų24.32%0.01515%0.15CC..EExtended strand (participates in β ladder)trans-83.6-25.8173.3-45.5-60.8000110.5L438 V449 Y451 A512 P538 L572 A575L438-I541 HydrophobicContact CD2-CG1 4.1Å; V449-I541 HydrophobicContact CB-CB 4.35Å; V449-I541 HydrophobicContact CG1-CB 3.94Å; V449-I541 HydrophobicContact CG1-CG1 4.14Å; V449-I541 PolarHBondContact O-N 2.97Å; Y451-I541 HydrophobicContact CD1-CD1 4.32Å; A512-I541 HydrophobicContact CB-CD1 4.42Å; P538-I541 HydrophobicContact CB-CD1 4.02Å; P538-I541 HydrophobicContact CG-CD1 4.24Å; I541-L572 HydrophobicContact CD1-CD1 4.06Å; I541-A575 HydrophobicContact CG2-CB 4.37Å
542K98.9Very high98.5Very high48 Ų4821.4 Ų21.421%0.20914%0.138CC..EExtended strand (participates in β ladder)trans-144.9121.8174.3-179.7179.7174-179.20109.4R442 I444 P445 C447 T448 V449R442-K542 HydrophobicContact CB-CD 4.49Å; R442-K542 HydrophobicContact CG-CB 4.29Å; R442-K542 PolarHBondContact O-NZ 3.2Å; I444-K542 PolarHBondContact O-NZ 3.49Å; P445-K542 PolarHBondContact O-NZ 3.38Å; C447-K542 VanDerWaalsContact O-CD 3.24Å; C447-K542 WeakPolarHBondContact O-CD 3.5Å; C447-K542 WeakPolarHBondContact O-CE 3.5Å; T448-K542 CarbonylContact C-O 3.49Å; T448-K542 WeakPolarHBondContact CA-O 3.31Å; V449-K542 HydrophobicContact CB-CB 4.01Å; V449-K542 HydrophobicContact CG2-CB 4.04Å; V449-K542 PolarHBondContact N-O 3.2Å
543P98.8Very high98.6Very high62 Ų6219.9 Ų19.940%0.40313%0.13SC..SBendcis-62154.2-13.228.3-33.7000111.8V493 T540V493-P543 HydrophobicContact CG1-CG 3.75Å; T540-P543 WeakPolarHBondContact CB-O 3.42Å; T540-P543 PolarHBondContact OG1-O 2.53Å
544L98.7Very high98.6Very high33 Ų3327 Ų2717%0.17316%0.157CC..  trans-100.5139.8178.5-16973.3000109.8P538 A546 I549 L572 A575 V576 A579P538-L544 HydrophobicContact CB-CD1 4.22Å; L544-A546 VanDerWaalsContact C-N 3.29Å; L544-A546 PolarHBondContact O-N 3.37Å; L544-I549 HydrophobicContact CD1-CD1 4.1Å; L544-I549 HydrophobicContact CD2-CD1 3.74Å; L544-I549 HydrophobicContact CG-CD1 3.75Å; L544-L572 HydrophobicContact CD1-CD1 4.39Å; L544-A575 HydrophobicContact CD2-CB 4.17Å; L544-V576 HydrophobicContact CD2-CG2 3.94Å; L544-A579 HydrophobicContact CD2-CB 3.97Å
545D98.8Very high98.5Very high19 Ų1930.1 Ų30.110%0.10218%0.183CC..  trans-7775.5176.2-168.9-12.6000111.8G494 A496 A547 T548 I549G494-D545 WeakPolarHBondContact O-CA 3.48Å; G494-D545 VanDerWaalsContact O-CB 3.24Å; G494-D545 WeakPolarHBondContact O-CB 3.31Å; A496-D545 HydrophobicContact CB-CB 3.67Å; A496-D545 PolarHBondContact N-OD2 3.42Å; D545-A547 PolarHBondContact O-N 2.63Å; D545-A547 PolarHBondContact OD1-N 3.01Å; D545-T548 VanDerWaalsContact CG-CB 3.45Å; D545-T548 PolarHBondContact OD1-N 2.84Å; D545-T548 PolarHBondContact OD1-OG1 3.46Å; D545-T548 WeakPolarHBondContact OD2-CB 3.41Å; D545-T548 PolarHBondContact OD2-OG1 3.34Å; D545-I549 WeakPolarHBondContact O-CD1 3.45Å; D545-I549 VanDerWaalsContact O-CG1 3.27Å; D545-I549 WeakPolarHBondContact O-CG1 3.46Å; D545-I549 PolarHBondContact O-N 2.65Å
546A98.4Very high98.4Very high34 Ų3430.3 Ų30.328%0.28118%0.184SC..Hα-helixtrans-59.8-33.6179.600000112.2L544 I549 L550 A579L544-A546 VanDerWaalsContact C-N 3.29Å; L544-A546 PolarHBondContact O-N 3.37Å; A546-I549 PolarHBondContact O-N 3.2Å; A546-L550 WeakPolarHBondContact O-CB 3.3Å; A546-L550 WeakPolarHBondContact O-CG 3.31Å; A546-L550 PolarHBondContact O-N 3.05Å; A546-A579 HydrophobicContact CB-CB 4.03Å
547A98.4Very high98.2Very high73 Ų7333.3 Ų33.360%0.60322%0.215SC*.Hα-helixtrans-66-49.8-176.900000111.7D545 L550 S551D545-A547 PolarHBondContact O-N 2.63Å; D545-A547 PolarHBondContact OD1-N 3.01Å; A547-L550 PolarHBondContact O-N 3.43Å; A547-S551 WeakPolarHBondContact O-CB 3.36Å; A547-S551 PolarHBondContact O-N 3.41Å
548T98.6Very high98.1Very high39 Ų3933.6 Ų33.624%0.23922%0.218CC..Hα-helixtrans-63.2-42.7176.9-630000111.4A496 V498 D545 L550 S551 C552A496-T548 HydrophobicContact CB-CG2 4.49Å; V498-T548 HydrophobicContact CG2-CG2 3.73Å; D545-T548 VanDerWaalsContact CG-CB 3.45Å; D545-T548 PolarHBondContact OD1-N 2.84Å; D545-T548 PolarHBondContact OD1-OG1 3.46Å; D545-T548 WeakPolarHBondContact OD2-CB 3.41Å; D545-T548 PolarHBondContact OD2-OG1 3.34Å; T548-L550 PolarHBondContact O-N 2.9Å; T548-S551 PolarHBondContact O-N 2.82Å; T548-C552 PolarHBondContact O-N 2.69Å; T548-C552 PolarHBondContact O-SG 2.74Å
549I98.8Very high98.1Very high0 Ų035.8 Ų35.80%023%0.228CC..Hα-helixtrans-60.3-48.1178.6-69.5168.6000111I510 I536 L544 D545 A546 C552 A553 I560 V576 V580I510-I549 HydrophobicContact CD1-CD1 4.17Å; I510-I549 HydrophobicContact CD1-CG1 3.99Å; I510-I549 HydrophobicContact CD1-CG2 3.9Å; I536-I549 HydrophobicContact CD1-CG1 4.38Å; L544-I549 HydrophobicContact CD1-CD1 4.1Å; L544-I549 HydrophobicContact CD2-CD1 3.74Å; L544-I549 HydrophobicContact CG-CD1 3.75Å; D545-I549 WeakPolarHBondContact O-CD1 3.45Å; D545-I549 VanDerWaalsContact O-CG1 3.27Å; D545-I549 WeakPolarHBondContact O-CG1 3.46Å; D545-I549 PolarHBondContact O-N 2.65Å; A546-I549 PolarHBondContact O-N 3.2Å; I549-C552 PolarHBondContact O-N 3.19Å; I549-A553 VanDerWaalsContact O-CB 3.24Å; I549-A553 WeakPolarHBondContact O-CB 3.37Å; I549-A553 PolarHBondContact O-N 3.09Å; I549-I560 HydrophobicContact CG2-CD1 4Å; I549-V576 HydrophobicContact CD1-CG2 4.28Å; I549-V576 HydrophobicContact CG2-CG1 4.38Å; I549-V580 HydrophobicContact CG2-CG1 3.97Å
550L98.5Very high98.1Very high21 Ų2135.8 Ų35.811%0.1123%0.228CC..Hα-helixtrans-64.8-40.2178.9-71.9174000112.2A546 A547 T548 A553 R554 V580 E583 I586A546-L550 WeakPolarHBondContact O-CB 3.3Å; A546-L550 WeakPolarHBondContact O-CG 3.31Å; A546-L550 PolarHBondContact O-N 3.05Å; A547-L550 PolarHBondContact O-N 3.43Å; T548-L550 PolarHBondContact O-N 2.9Å; L550-A553 PolarHBondContact O-N 3.25Å; L550-R554 WeakPolarHBondContact O-CB 3.31Å; L550-R554 VanDerWaalsContact O-CG 3.26Å; L550-R554 WeakPolarHBondContact O-CG 3.45Å; L550-R554 PolarHBondContact O-N 3.33Å; L550-V580 HydrophobicContact CD2-CB 3.88Å; L550-V580 HydrophobicContact CD2-CG1 3.6Å; L550-V580 HydrophobicContact CG-CG1 4.29Å; L550-E583 HydrophobicContact CD1-CG 4.19Å; L550-E583 HydrophobicContact CD2-CB 4.12Å; L550-E583 HydrophobicContact CD2-CG 3.62Å; L550-I586 HydrophobicContact CD2-CD1 3.3Å
551S98.2Very high98.1Very high77 Ų7735.9 Ų35.954%0.53823%0.228SC..Hα-helixtrans-62.4-44.8177.4-171.50000111.6A547 T548 A555A547-S551 WeakPolarHBondContact O-CB 3.36Å; A547-S551 PolarHBondContact O-N 3.41Å; T548-S551 PolarHBondContact O-N 2.82Å; S551-A555 PolarHBondContact O-N 3.14Å
552C98.3Very high98.1Very high6 Ų635.7 Ų35.74%0.04123%0.228CC..Hα-helixtrans-68.2-44177.4-65.10000111.5T508 I536 T548 I549 R554 A555 T556T508-C552 HydrophobicContact CG2-CB 3.96Å; T508-C552 VanDerWaalsContact OG1-C 3.24Å; T508-C552 PolarHBondContact OG1-O 3.45Å; I536-C552 HydrophobicContact CD1-CB 3.74Å; T548-C552 PolarHBondContact O-N 2.69Å; T548-C552 PolarHBondContact O-SG 2.74Å; I549-C552 PolarHBondContact O-N 3.19Å; C552-R554 VanDerWaalsContact C-N 3.31Å; C552-R554 PolarHBondContact O-N 3.47Å; C552-A555 CarbonylContact O-C 3.05Å; C552-A555 WeakPolarHBondContact O-CA 3.45Å; C552-A555 WeakPolarHBondContact O-CB 3.4Å; C552-A555 PolarHBondContact O-N 2.92Å; C552-T556 WeakPolarHBondContact O-CG2 3.22Å; C552-T556 PolarHBondContact O-N 2.7Å; C552-T556 PolarHBondContact O-OG1 3.03Å
553A97.8Very high98.1Very high0 Ų033.4 Ų33.40%022%0.218CC..Hα-helixtrans-57.3-44.3178.100000111.8I549 L550 A555 T556 G557 G558 I560 I586I549-A553 VanDerWaalsContact O-CB 3.24Å; I549-A553 WeakPolarHBondContact O-CB 3.37Å; I549-A553 PolarHBondContact O-N 3.09Å; L550-A553 PolarHBondContact O-N 3.25Å; A553-A555 VanDerWaalsContact C-N 3.34Å; A553-A555 PolarHBondContact O-N 2.87Å; A553-T556 CarbonylContact O-C 3.25Å; A553-T556 PolarHBondContact O-N 3.04Å; A553-T556 VanDerWaalsContact O-N 3.17Å; A553-T556 PolarHBondContact O-OG1 3.12Å; A553-G557 PolarHBondContact O-N 2.94Å; A553-G558 VanDerWaalsContact O-CA 3.23Å; A553-G558 WeakPolarHBondContact O-CA 3.28Å; A553-G558 PolarHBondContact O-N 3.19Å; A553-I560 HydrophobicContact CB-CD1 3.58Å; A553-I560 HydrophobicContact CB-CG1 3.62Å; A553-I586 HydrophobicContact CB-CD1 4.07Å
554R97.2Very high98.1Very high149 Ų14930.6 Ų30.656%0.56220%0.199SC*.Hα-helixtrans-62.6-40175.3-71.4171.2-174.2156.12.4112.1L550 C552 T556 E583L550-R554 WeakPolarHBondContact O-CB 3.31Å; L550-R554 VanDerWaalsContact O-CG 3.26Å; L550-R554 WeakPolarHBondContact O-CG 3.45Å; L550-R554 PolarHBondContact O-N 3.33Å; C552-R554 VanDerWaalsContact C-N 3.31Å; C552-R554 PolarHBondContact O-N 3.47Å; R554-T556 VanDerWaalsContact C-N 3.25Å; R554-T556 PolarHBondContact O-N 3.37Å; R554-E583 IonicContact CZ-OE2 2.91Å; R554-E583 IonicContact NE-OE2 3.97Å; R554-E583 VanDerWaalsContact NH2-CD 3.27Å; R554-E583 IonicContact NH2-OE1 2.69Å; R554-E583 PolarHBondContact NH2-OE1 3.24Å; R554-E583 IonicContact NH2-OE2 3.8Å; R554-E583 PolarHBondContact NH2-OE2 3.05Å
555A97.3Very high98.1Very high68 Ų6829 Ų2956%0.56219%0.191SC*.Hα-helixtrans-65.9-28.5175.700000112.5S551 C552 A553S551-A555 PolarHBondContact O-N 3.14Å; C552-A555 CarbonylContact O-C 3.05Å; C552-A555 WeakPolarHBondContact O-CA 3.45Å; C552-A555 WeakPolarHBondContact O-CB 3.4Å; C552-A555 PolarHBondContact O-N 2.92Å; A553-A555 VanDerWaalsContact C-N 3.34Å; A553-A555 PolarHBondContact O-N 2.87Å
556T96.8Very high98.1Very high4 Ų428.1 Ų28.13%0.02519%0.186CC..THydrogen-bonded Turntrans-10336.6179.866.40000113.2D505 T508 C534 C552 A553 R554 G558 Q559D505-T556 HydrophobicContact CB-CG2 3.63Å; T508-T556 PolarHBondContact N-OG1 3.32Å; T508-T556 VanDerWaalsContact N-OG1 3.15Å; T508-T556 VanDerWaalsContact OG1-CG2 3.29Å; T508-T556 WeakPolarHBondContact OG1-CG2 3.34Å; T508-T556 PolarHBondContact OG1-OG1 2.84Å; C534-T556 HydrophobicContact CB-CG2 3.88Å; C552-T556 WeakPolarHBondContact O-CG2 3.22Å; C552-T556 PolarHBondContact O-N 2.7Å; C552-T556 PolarHBondContact O-OG1 3.03Å; A553-T556 CarbonylContact O-C 3.25Å; A553-T556 PolarHBondContact O-N 3.04Å; A553-T556 VanDerWaalsContact O-N 3.17Å; A553-T556 PolarHBondContact O-OG1 3.12Å; R554-T556 VanDerWaalsContact C-N 3.25Å; R554-T556 PolarHBondContact O-N 3.37Å; T556-G558 VanDerWaalsContact C-N 3.27Å; T556-G558 PolarHBondContact O-N 3.31Å; T556-Q559 PolarHBondContact O-N 3.35Å; T556-Q559 PolarHBondContact OG1-O 3.44Å
557G95Very high98.1Very high62 Ų6229 Ų2964%0.63918%0.182SC*.THydrogen-bonded Turntrans65.223.9173.300000115.4A553 Q559A553-G557 PolarHBondContact O-N 2.94Å; G557-Q559 VanDerWaalsContact C-N 3.3Å; G557-Q559 PolarHBondContact O-N 3.12Å
558G96.6Very high98.1Very high6 Ų629.2 Ų29.26%0.06217%0.17CC..THydrogen-bonded Turntrans79.93.9-179.500000114.7A553 T556 G585 I586 V587A553-G558 VanDerWaalsContact O-CA 3.23Å; A553-G558 WeakPolarHBondContact O-CA 3.28Å; A553-G558 PolarHBondContact O-N 3.19Å; T556-G558 VanDerWaalsContact C-N 3.27Å; T556-G558 PolarHBondContact O-N 3.31Å; G558-G585 WeakPolarHBondContact CA-O 3.25Å; G558-I586 CarbonylContact O-C 3.54Å; G558-I586 VanDerWaalsContact O-CA 3.3Å; G558-I586 WeakPolarHBondContact O-CA 3.4Å; G558-V587 PolarHBondContact O-N 2.98Å
559Q97.9Very high98.1Very high47 Ų4733.2 Ų33.222%0.2219%0.186CC..EExtended strand (participates in β ladder)trans-94.1120.1-173.7-58-60.4-41.100111.7V507 T508 T556 G557 T623V507-Q559 HydrophobicContact CB-CB 4.49Å; V507-Q559 HydrophobicContact CG1-CB 4.29Å; V507-Q559 HydrophobicContact CG2-CB 4.11Å; T508-Q559 PolarHBondContact N-O 3.01Å; T556-Q559 PolarHBondContact O-N 3.35Å; T556-Q559 PolarHBondContact OG1-O 3.44Å; G557-Q559 VanDerWaalsContact C-N 3.3Å; G557-Q559 PolarHBondContact O-N 3.12Å; Q559-T623 HydrophobicContact CB-CG2 3.78Å; Q559-T623 HydrophobicContact CG-CG2 3.42Å; Q559-T623 VanDerWaalsContact CG-CG2 3.42Å
560I98.8Very high98.1Very high1 Ų133.8 Ų33.81%0.00519%0.191CC..EExtended strand (participates in β ladder)trans-118.8133.3175.8-56.2176.1000109.6T508 I510 I549 A553 T562 V576 V580 I586 V587 V588 T589T508-I560 CarbonylContact O-C 3.47Å; T508-I560 VanDerWaalsContact O-CA 3.31Å; T508-I560 WeakPolarHBondContact O-CA 3.47Å; I510-I560 HydrophobicContact CD1-CG2 3.75Å; I510-I560 HydrophobicContact CG1-CG2 4.15Å; I549-I560 HydrophobicContact CG2-CD1 4Å; A553-I560 HydrophobicContact CB-CD1 3.58Å; A553-I560 HydrophobicContact CB-CG1 3.62Å; I560-T562 HydrophobicContact CG2-CG2 4.2Å; I560-V576 HydrophobicContact CD1-CG1 4.42Å; I560-V576 HydrophobicContact CG2-CG1 4.17Å; I560-V580 HydrophobicContact CD1-CG1 4.15Å; I560-V580 HydrophobicContact CD1-CG2 4.48Å; I560-I586 HydrophobicContact CD1-CG2 3.62Å; I560-I586 HydrophobicContact CG1-CG2 4.2Å; I560-V587 PolarHBondContact N-O 3.4Å; I560-V588 HydrophobicContact CB-CG2 4.16Å; I560-V588 HydrophobicContact CD1-CG2 4.19Å; I560-V588 HydrophobicContact CG2-CG1 4.42Å; I560-V588 CarbonylContact O-C 3.53Å; I560-V588 WeakPolarHBondContact O-CA 3.29Å; I560-T589 PolarHBondContact O-N 3.09Å
561I98.9Very high98.1Very high1 Ų132.8 Ų32.81%0.00519%0.186CC..EExtended strand (participates in β ladder)trans-115.7122.9164.4-63.1170.6000108V507 T508 V509 I510 T589 L591 A619 V620V507-I561 HydrophobicContact CG1-CB 4.35Å; V507-I561 HydrophobicContact CG1-CD1 3.75Å; V507-I561 HydrophobicContact CG1-CG1 3.77Å; T508-I561 PolarHBondContact O-N 3.23Å; V509-I561 CarbonylContact C-O 3.48Å; V509-I561 WeakPolarHBondContact CA-O 3.47Å; V509-I561 HydrophobicContact CG2-CB 4.33Å; I510-I561 PolarHBondContact N-O 2.94Å; I561-T589 CarbonylContact C-O 3.57Å; I561-T589 WeakPolarHBondContact CA-O 3.32Å; I561-L591 HydrophobicContact CG2-CD1 4.16Å; I561-L591 HydrophobicContact CG2-CG 4.25Å; I561-A619 HydrophobicContact CD1-CB 3.83Å; I561-V620 HydrophobicContact CD1-CB 4.33Å; I561-V620 HydrophobicContact CD1-CG2 3.6Å
562T98.9Very high98.1Very high0 Ų029.2 Ų29.20%016%0.161CC..EExtended strand (participates in β ladder)trans-98.2138.2167.953.90000109.1I510 I560 G573 V576 V588 T589 R590 L591I510-T562 HydrophobicContact CB-CG2 4.32Å; I510-T562 HydrophobicContact CD1-CG2 4.44Å; I510-T562 WeakPolarHBondContact O-CA 3.3Å; I560-T562 HydrophobicContact CG2-CG2 4.2Å; T562-G573 WeakPolarHBondContact OG1-CA 3.49Å; T562-V576 HydrophobicContact CG2-CB 3.82Å; T562-V576 HydrophobicContact CG2-CG1 3.89Å; T562-V576 HydrophobicContact CG2-CG2 3.76Å; T562-V588 HydrophobicContact CG2-CG1 4.2Å; T562-T589 PolarHBondContact N-O 3.28Å; T562-T589 PolarHBondContact OG1-O 2.89Å; T562-R590 WeakPolarHBondContact OG1-CG 3.36Å; T562-L591 PolarHBondContact O-N 2.97Å
563V98.9Very high98.2Very high0 Ų028.9 Ų28.90%016%0.159CC..EExtended strand (participates in β ladder)trans-134.4121.5176.857.90000110.7V509 I510 T515 L591 I611 I616V509-V563 HydrophobicContact CG1-CG1 4.2Å; I510-V563 PolarHBondContact O-N 3.31Å; T515-V563 WeakPolarHBondContact CB-O 3.47Å; T515-V563 HydrophobicContact CG2-CG2 4.03Å; T515-V563 PolarHBondContact OG1-O 3.39Å; V563-L591 VanDerWaalsContact CA-O 3.28Å; V563-L591 WeakPolarHBondContact CA-O 3.34Å; V563-L591 HydrophobicContact CB-CB 4.11Å; V563-L591 HydrophobicContact CG2-CB 3.98Å; V563-L591 HydrophobicContact CG2-CD1 4.43Å; V563-I611 HydrophobicContact CG2-CB 3.96Å; V563-I611 HydrophobicContact CG2-CG2 4.2Å; V563-I616 HydrophobicContact CB-CD1 4.34Å; V563-I616 HydrophobicContact CB-CG1 4.29Å; V563-I616 HydrophobicContact CG1-CD1 3.84Å; V563-I616 HydrophobicContact CG1-CG1 4.23Å; V563-I616 HydrophobicContact CG2-CD1 4.04Å; V563-I616 HydrophobicContact CG2-CG1 4.02Å
564E98.9Very high98.2Very high2 Ų231.9 Ų31.91%0.00917%0.173CC..EExtended strand (participates in β ladder)trans-140.4141.2-174.664.6-174.8121.700114.1H566 G571 L572 G573 L591 A592E564-H566 HydrophobicContact CB-CB 4.38Å; E564-H566 HydrophobicContact CG-CB 4.09Å; E564-H566 PolarHBondContact O-N 2.91Å; E564-H566 VanDerWaalsContact O-N 3.13Å; E564-H566 WeakPolarHBondContact OE2-CB 3.34Å; E564-H566 IonicContact OE2-CG 3.43Å; E564-H566 IonicContact OE2-ND1 3.92Å; E564-G571 VanDerWaalsContact OE2-CA 3.22Å; E564-G571 WeakPolarHBondContact OE2-CA 3.43Å; E564-L572 HydrophobicContact CB-CB 4.25Å; E564-L572 VanDerWaalsContact CD-N 3.34Å; E564-L572 PolarHBondContact OE1-N 2.59Å; E564-L572 PolarHBondContact OE2-N 3.06Å; E564-G573 PolarHBondContact OE1-N 2.92Å; E564-L591 PolarHBondContact N-O 3.22Å; E564-A592 HydrophobicContact CG-CB 3.7Å
565D98.9Very high98.3Very high0 Ų025.1 Ų25.10%015%0.149CC..EExtended strand (participates in β ladder)trans-86.666.6170.3-165.33.4000109.8G422 V423 S424 R475 V514 T515 I611G422-D565 WeakPolarHBondContact CA-OD1 3.39Å; G422-D565 WeakPolarHBondContact CA-OD2 3.22Å; V423-D565 WeakPolarHBondContact CG2-OD1 3.11Å; V423-D565 VanDerWaalsContact N-CG 3.31Å; V423-D565 PolarHBondContact N-OD1 2.9Å; V423-D565 PolarHBondContact N-OD2 2.8Å; S424-D565 WeakPolarHBondContact CB-OD2 3.35Å; S424-D565 PolarHBondContact N-OD2 3.18Å; S424-D565 PolarHBondContact OG-OD2 3.36Å; R475-D565 PolarHBondContact NH1-O 3.08Å; R475-D565 PolarHBondContact NH2-O 2.94Å; V514-D565 HydrophobicContact CG2-CB 3.84Å; T515-D565 HydrophobicContact CG2-CB 4.1Å; D565-I611 HydrophobicContact CB-CD1 3.91Å
566H98.9Very high98.4Very high0 Ų021.9 Ų21.90%012%0.122CC..EExtended strand (participates in β ladder)trans-160.5163.3-174.7-174.4-85.7000108.7L435 E436 D437 L438 A439 E564 E569 A592 V593L435-H566 PolarHBondContact O-CD2 3.45Å; L435-H566 PolarHBondContact O-CE1 2.62Å; L435-H566 VanDerWaalsContact O-CG 3.23Å; L435-H566 PolarHBondContact O-ND1 3.42Å; L435-H566 PolarHBondContact O-NE2 3.33Å; L435-H566 VanDerWaalsContact O-NE2 3.07Å; E436-H566 VanDerWaalsContact C-NE2 3.28Å; E436-H566 VanDerWaalsContact CA-NE2 3.28Å; E436-H566 WeakPolarHBondContact CA-NE2 3.41Å; D437-H566 PolarHBondContact N-NE2 3.42Å; D437-H566 IonicContact OD1-CD2 3.66Å; L438-H566 WeakPolarHBondContact CB-NE2 3.33Å; L438-H566 HydrophobicContact CD1-CB 4.24Å; L438-H566 PolarHBondContact N-NE2 3.28Å; L438-H566 VanDerWaalsContact N-NE2 3.18Å; A439-H566 PolarHBondContact N-NE2 2.89Å; E564-H566 HydrophobicContact CB-CB 4.38Å; E564-H566 HydrophobicContact CG-CB 4.09Å; E564-H566 PolarHBondContact O-N 2.91Å; E564-H566 VanDerWaalsContact O-N 3.13Å; E564-H566 WeakPolarHBondContact OE2-CB 3.34Å; E564-H566 IonicContact OE2-CG 3.43Å; E564-H566 IonicContact OE2-ND1 3.92Å; H566-E569 PolarHBondContact CE1-O 3.18Å; H566-A592 WeakPolarHBondContact O-CB 3.26Å; H566-V593 WeakPolarHBondContact O-CB 3.48Å; H566-V593 PolarHBondContact O-N 2.83Å
567Y98.9Very high98.4Very high52 Ų5224.6 Ų24.620%0.20414%0.136CC..EExtended strand (participates in β ladder)trans-64.5164.4169.1-67.6-47.2000112.1L435 E436 E569 V593L435-Y567 HydrophobicContact CB-CD1 4.19Å; L435-Y567 HydrophobicContact CB-CD2 3.51Å; L435-Y567 HydrophobicContact CB-CE1 4.08Å; L435-Y567 HydrophobicContact CB-CE2 3.38Å; L435-Y567 HydrophobicContact CB-CG 3.91Å; L435-Y567 HydrophobicContact CD1-CE1 3.86Å; L435-Y567 HydrophobicContact CD1-CE2 4.3Å; L435-Y567 HydrophobicContact CG-CE2 4.48Å; L435-Y567 WeakPolarHBondContact O-CB 3.07Å; L435-Y567 WeakPolarHBondContact O-CD2 3.18Å; L435-Y567 PolarHBondContact O-N 3.34Å; E436-Y567 HydrophobicContact CB-CD2 4.47Å; Y567-E569 VanDerWaalsContact C-N 3.33Å; Y567-E569 PolarHBondContact O-N 3.18Å; Y567-V593 HydrophobicContact CD1-CB 4.23Å; Y567-V593 HydrophobicContact CD1-CG1 4.14Å; Y567-V593 HydrophobicContact CE1-CG1 4.03Å
568K98.3Very high98.6Very high79 Ų7926.2 Ų26.234%0.34314%0.138SC..SBendtrans-66.3-35.7-177.4-77.1177.8175.2-1790113E574 R590 A592K568-E574 WeakPolarHBondContact O-CG 3.42Å; K568-R590 PolarHBondContact O-NH1 3.11Å; K568-A592 HydrophobicContact CG-CB 3.73Å
569E98.8Very high98.6Very high122 Ų12227.6 Ų27.657%0.5715%0.149SC*.SBendtrans-81.9131.1-172.2-60.772-158.400110.7H566 Y567 G571H566-E569 PolarHBondContact CE1-O 3.18Å; Y567-E569 VanDerWaalsContact C-N 3.33Å; Y567-E569 PolarHBondContact O-N 3.18Å; E569-G571 PolarHBondContact O-N 2.97Å; E569-G571 VanDerWaalsContact O-N 3.07Å
570G98.6Very high98.6Very high12 Ų1225.6 Ų25.612%0.12414%0.14CC..SBendtrans66.75.8174.900000116A439 R442 E574A439-G570 VanDerWaalsContact CA-O 3.3Å; A439-G570 WeakPolarHBondContact CA-O 3.33Å; A439-G570 PolarHBondContact N-O 2.82Å; R442-G570 VanDerWaalsContact CD-O 3.32Å; R442-G570 WeakPolarHBondContact CD-O 3.4Å; R442-G570 VanDerWaalsContact NH1-C 3.31Å; R442-G570 PolarHBondContact NH1-O 2.68Å; G570-E574 PolarHBondContact N-OE2 2.59Å
571G98.6Very high98.4Very high0 Ų028.8 Ų28.80%017%0.172CC..SBendtrans-83.5-160.917900000115.3E564 E569 A575E564-G571 VanDerWaalsContact OE2-CA 3.22Å; E564-G571 WeakPolarHBondContact OE2-CA 3.43Å; E569-G571 PolarHBondContact O-N 2.97Å; E569-G571 VanDerWaalsContact O-N 3.07Å; G571-A575 PolarHBondContact O-N 2.83Å; G571-A575 VanDerWaalsContact O-N 3.12Å
572L98.9Very high98.1Very high2 Ų232.4 Ų32.41%0.0121%0.21CC..Hα-helixtrans-57.9-46.5174.4170.161.2000111.4I510 P538 I541 L544 E564 E574 A575 V576I510-L572 HydrophobicContact CG2-CD1 4.26Å; I510-L572 HydrophobicContact CG2-CD2 4.22Å; P538-L572 HydrophobicContact CG-CD1 3.82Å; P538-L572 HydrophobicContact CG-CD2 4.39Å; I541-L572 HydrophobicContact CD1-CD1 4.06Å; L544-L572 HydrophobicContact CD1-CD1 4.39Å; E564-L572 HydrophobicContact CB-CB 4.25Å; E564-L572 VanDerWaalsContact CD-N 3.34Å; E564-L572 PolarHBondContact OE1-N 2.59Å; E564-L572 PolarHBondContact OE2-N 3.06Å; L572-E574 VanDerWaalsContact C-N 3.32Å; L572-E574 PolarHBondContact O-N 3.28Å; L572-A575 WeakPolarHBondContact O-CB 3.41Å; L572-A575 PolarHBondContact O-N 2.87Å; L572-A575 VanDerWaalsContact O-N 3.16Å; L572-V576 HydrophobicContact CD1-CG2 3.85Å; L572-V576 HydrophobicContact CG-CG2 4.43Å; L572-V576 WeakPolarHBondContact O-CG2 3.35Å; L572-V576 PolarHBondContact O-N 3.25Å
573G98.8Very high98Very high0 Ų035.5 Ų35.50%023%0.225CC..Hα-helixtrans-59.4-40.9-177.700000112.8T562 E564 L577T562-G573 WeakPolarHBondContact OG1-CA 3.49Å; E564-G573 PolarHBondContact OE1-N 2.92Å; G573-L577 WeakPolarHBondContact O-CB 3.45Å; G573-L577 WeakPolarHBondContact O-CG 3.3Å; G573-L577 PolarHBondContact O-N 3.4Å
574E98.8Very high97.7Very high62 Ų6241.2 Ų41.229%0.2926%0.262SS..Hα-helixtrans-75.7-31.7175.8-71.3-165.917100113.6K568 G570 L572 V576 S578 R590K568-E574 WeakPolarHBondContact O-CG 3.42Å; G570-E574 PolarHBondContact N-OE2 2.59Å; L572-E574 VanDerWaalsContact C-N 3.32Å; L572-E574 PolarHBondContact O-N 3.28Å; E574-V576 VanDerWaalsContact C-N 3.35Å; E574-S578 WeakPolarHBondContact O-CB 3.34Å; E574-S578 PolarHBondContact O-N 3.5Å; E574-S578 PolarHBondContact O-OG 2.86Å; E574-R590 IonicContact OE1-NH1 2.69Å; E574-R590 PolarHBondContact OE1-NH1 3.39Å
575A98.8Very high97.5Very high7 Ų744.1 Ų44.16%0.05829%0.292CS..Hα-helixtrans-61.9-45.4171.600000110.9I541 L544 G571 L572 S578 A579I541-A575 HydrophobicContact CG2-CB 4.37Å; L544-A575 HydrophobicContact CD2-CB 4.17Å; G571-A575 PolarHBondContact O-N 2.83Å; G571-A575 VanDerWaalsContact O-N 3.12Å; L572-A575 WeakPolarHBondContact O-CB 3.41Å; L572-A575 PolarHBondContact O-N 2.87Å; L572-A575 VanDerWaalsContact O-N 3.16Å; A575-S578 PolarHBondContact O-N 3.32Å; A575-A579 WeakPolarHBondContact O-CB 3.36Å; A575-A579 PolarHBondContact O-N 3.12Å
576V98.8Very high97.4Very high0 Ų045.5 Ų45.50%030%0.299CS..Hα-helixtrans-65.4-48.3176.7173.30000111I510 L544 I549 I560 T562 L572 E574 S578 A579 V580 V588I510-V576 HydrophobicContact CD1-CG1 4.17Å; I510-V576 HydrophobicContact CD1-CG2 4.05Å; L544-V576 HydrophobicContact CD2-CG2 3.94Å; I549-V576 HydrophobicContact CD1-CG2 4.28Å; I549-V576 HydrophobicContact CG2-CG1 4.38Å; I560-V576 HydrophobicContact CD1-CG1 4.42Å; I560-V576 HydrophobicContact CG2-CG1 4.17Å; T562-V576 HydrophobicContact CG2-CB 3.82Å; T562-V576 HydrophobicContact CG2-CG1 3.89Å; T562-V576 HydrophobicContact CG2-CG2 3.76Å; L572-V576 HydrophobicContact CD1-CG2 3.85Å; L572-V576 HydrophobicContact CG-CG2 4.43Å; L572-V576 WeakPolarHBondContact O-CG2 3.35Å; L572-V576 PolarHBondContact O-N 3.25Å; E574-V576 VanDerWaalsContact C-N 3.35Å; V576-S578 VanDerWaalsContact C-N 3.27Å; V576-S578 PolarHBondContact O-N 2.78Å; V576-A579 PolarHBondContact O-N 2.99Å; V576-V580 HydrophobicContact CG1-CG1 4.47Å; V576-V580 WeakPolarHBondContact O-CG2 3.33Å; V576-V580 PolarHBondContact O-N 3.33Å; V576-V588 HydrophobicContact CG1-CG1 4.38Å; V576-V588 HydrophobicContact CG1-CG2 4.32Å
577L98.4Very high97.3Very high62 Ų6248.9 Ų48.933%0.32532%0.32SS..Hα-helixtrans-54-44.9175.9-84.8170.4000112G573 A579 V580 G581 V588 R590G573-L577 WeakPolarHBondContact O-CB 3.45Å; G573-L577 WeakPolarHBondContact O-CG 3.3Å; G573-L577 PolarHBondContact O-N 3.4Å; L577-A579 VanDerWaalsContact C-N 3.33Å; L577-A579 PolarHBondContact O-N 3.02Å; L577-V580 PolarHBondContact O-N 3.03Å; L577-G581 WeakPolarHBondContact O-CA 3.48Å; L577-G581 PolarHBondContact O-N 3.08Å; L577-V588 HydrophobicContact CD2-CB 3.61Å; L577-V588 HydrophobicContact CD2-CG1 4.1Å; L577-V588 HydrophobicContact CD2-CG2 3.95Å; L577-V588 HydrophobicContact CG-CB 4.15Å; L577-V588 HydrophobicContact CG-CG1 4.07Å; L577-R590 HydrophobicContact CD1-CG 4.35Å
578S97.9Very high97.3Very high96 Ų9647.7 Ų47.767%0.67132%0.318SS*.Hα-helixtrans-66.6-35.6178.6-59.30000112.1E574 A575 V576E574-S578 WeakPolarHBondContact O-CB 3.34Å; E574-S578 PolarHBondContact O-N 3.5Å; E574-S578 PolarHBondContact O-OG 2.86Å; A575-S578 PolarHBondContact O-N 3.32Å; V576-S578 VanDerWaalsContact C-N 3.27Å; V576-S578 PolarHBondContact O-N 2.78Å
579A97.7Very high97.3Very high35 Ų3546.7 Ų46.729%0.28932%0.318SS..Hα-helixtrans-72-30.5179.100000113.5L544 A546 A575 V576 L577L544-A579 HydrophobicContact CD2-CB 3.97Å; A546-A579 HydrophobicContact CB-CB 4.03Å; A575-A579 WeakPolarHBondContact O-CB 3.36Å; A575-A579 PolarHBondContact O-N 3.12Å; V576-A579 PolarHBondContact O-N 2.99Å; L577-A579 VanDerWaalsContact C-N 3.33Å; L577-A579 PolarHBondContact O-N 3.02Å
580V97.6Very high97.3Very high5 Ų544.8 Ų44.83%0.0331%0.306CS..Hα-helixtrans-108.8-4.6-176.2-49.10000114.1I549 L550 I560 V576 L577 G582 E583 I586 V588I549-V580 HydrophobicContact CG2-CG1 3.97Å; L550-V580 HydrophobicContact CD2-CB 3.88Å; L550-V580 HydrophobicContact CD2-CG1 3.6Å; L550-V580 HydrophobicContact CG-CG1 4.29Å; I560-V580 HydrophobicContact CD1-CG1 4.15Å; I560-V580 HydrophobicContact CD1-CG2 4.48Å; V576-V580 HydrophobicContact CG1-CG1 4.47Å; V576-V580 WeakPolarHBondContact O-CG2 3.33Å; V576-V580 PolarHBondContact O-N 3.33Å; L577-V580 PolarHBondContact O-N 3.03Å; V580-G582 PolarHBondContact O-N 3.4Å; V580-E583 WeakPolarHBondContact O-CB 3.46Å; V580-E583 PolarHBondContact O-N 2.85Å; V580-I586 HydrophobicContact CB-CD1 4.43Å; V580-I586 HydrophobicContact CB-CG2 4.08Å; V580-I586 HydrophobicContact CG2-CG2 3.79Å; V580-V588 HydrophobicContact CG2-CG2 3.58Å
581G94.9Very high97.3Very high67 Ų6745.6 Ų45.669%0.69131%0.307SS*.THydrogen-bonded Turntrans-61.9-16.4-168.200000116.1L577L577-G581 WeakPolarHBondContact O-CA 3.48Å; L577-G581 PolarHBondContact O-N 3.08Å
582G92.8Very high97.3Very high77 Ų7745.9 Ų45.979%0.79431%0.31SS*.THydrogen-bonded Turntrans-90.4-3.3174.600000114.9V580V580-G582 PolarHBondContact O-N 3.4Å
583E95.7Very high97.3Very high66 Ų6645.9 Ų45.931%0.30831%0.309SS..SBendtrans-98.8117.9-168.3-69.3-84.217000111.4L550 R554 V580 I586L550-E583 HydrophobicContact CD1-CG 4.19Å; L550-E583 HydrophobicContact CD2-CB 4.12Å; L550-E583 HydrophobicContact CD2-CG 3.62Å; R554-E583 IonicContact CZ-OE2 2.91Å; R554-E583 IonicContact NE-OE2 3.97Å; R554-E583 VanDerWaalsContact NH2-CD 3.27Å; R554-E583 IonicContact NH2-OE1 2.69Å; R554-E583 PolarHBondContact NH2-OE1 3.24Å; R554-E583 IonicContact NH2-OE2 3.8Å; R554-E583 PolarHBondContact NH2-OE2 3.05Å; V580-E583 WeakPolarHBondContact O-CB 3.46Å; V580-E583 PolarHBondContact O-N 2.85Å; E583-I586 HydrophobicContact CB-CD1 3.64Å; E583-I586 HydrophobicContact CB-CG1 4.09Å; E583-I586 HydrophobicContact CG-CD1 4.4Å; E583-I586 PolarHBondContact O-N 3.46Å
584P93.8Very high97.1Very high120 Ų12050.2 Ų50.278%0.77934%0.34SS*.THydrogen-bonded Turntrans-66.9140.6-176.828-34000111.1I586P584-I586 VanDerWaalsContact C-N 3.25Å; P584-I586 PolarHBondContact O-N 2.84Å
585G93.8Very high96.9Very high63 Ų6348.8 Ų48.865%0.64934%0.342SS*.THydrogen-bonded Turntrans78.91.5177.400000114.9G558G558-G585 WeakPolarHBondContact CA-O 3.25Å
586I97.4Very high96.9Very high29 Ų2953.8 Ų53.815%0.14937%0.371CS..  trans-89.9127.9171.9-61.2-172.1000110.3L550 A553 G558 I560 V580 E583 P584 V588L550-I586 HydrophobicContact CD2-CD1 3.3Å; A553-I586 HydrophobicContact CB-CD1 4.07Å; G558-I586 CarbonylContact O-C 3.54Å; G558-I586 VanDerWaalsContact O-CA 3.3Å; G558-I586 WeakPolarHBondContact O-CA 3.4Å; I560-I586 HydrophobicContact CD1-CG2 3.62Å; I560-I586 HydrophobicContact CG1-CG2 4.2Å; V580-I586 HydrophobicContact CB-CD1 4.43Å; V580-I586 HydrophobicContact CB-CG2 4.08Å; V580-I586 HydrophobicContact CG2-CG2 3.79Å; E583-I586 HydrophobicContact CB-CD1 3.64Å; E583-I586 HydrophobicContact CB-CG1 4.09Å; E583-I586 HydrophobicContact CG-CD1 4.4Å; E583-I586 PolarHBondContact O-N 3.46Å; P584-I586 VanDerWaalsContact C-N 3.25Å; P584-I586 PolarHBondContact O-N 2.84Å; I586-V588 HydrophobicContact CG2-CG2 4.38Å
587V97.1Very high96.9Very high71 Ų7154.2 Ų54.243%0.4337%0.374SS..EExtended strand (participates in β ladder)trans-119.6129.1176.3-179.50000108.8G558 I560G558-V587 PolarHBondContact O-N 2.98Å; I560-V587 PolarHBondContact N-O 3.4Å
588V98.3Very high96.9Very high26 Ų2659.2 Ų59.216%0.15839%0.389CS..EExtended strand (participates in β ladder)trans-113.4117.3178.1-177.30000109.9I560 T562 V576 L577 V580 I586 R590I560-V588 HydrophobicContact CB-CG2 4.16Å; I560-V588 HydrophobicContact CD1-CG2 4.19Å; I560-V588 HydrophobicContact CG2-CG1 4.42Å; I560-V588 CarbonylContact O-C 3.53Å; I560-V588 WeakPolarHBondContact O-CA 3.29Å; T562-V588 HydrophobicContact CG2-CG1 4.2Å; V576-V588 HydrophobicContact CG1-CG1 4.38Å; V576-V588 HydrophobicContact CG1-CG2 4.32Å; L577-V588 HydrophobicContact CD2-CB 3.61Å; L577-V588 HydrophobicContact CD2-CG1 4.1Å; L577-V588 HydrophobicContact CD2-CG2 3.95Å; L577-V588 HydrophobicContact CG-CB 4.15Å; L577-V588 HydrophobicContact CG-CG1 4.07Å; V580-V588 HydrophobicContact CG2-CG2 3.58Å; I586-V588 HydrophobicContact CG2-CG2 4.38Å; V588-R590 HydrophobicContact CG1-CG 4.27Å
589T98.4Very high96.9Very high58 Ų5857.4 Ų57.436%0.35638%0.376SS..EExtended strand (participates in β ladder)trans-95137.4166.6-620000109.5I560 I561 T562I560-T589 PolarHBondContact O-N 3.09Å; I561-T589 CarbonylContact C-O 3.57Å; I561-T589 WeakPolarHBondContact CA-O 3.32Å; T562-T589 PolarHBondContact N-O 3.28Å; T562-T589 PolarHBondContact OG1-O 2.89Å
590R98.2Very high97Very high82 Ų8256.6 Ų56.631%0.30937%0.371SS..EExtended strand (participates in β ladder)trans-115.9120.4-177.5-61.3-170.4-72.6169.3-7.7111.1T562 K568 E574 L577 V588T562-R590 WeakPolarHBondContact OG1-CG 3.36Å; K568-R590 PolarHBondContact O-NH1 3.11Å; E574-R590 IonicContact OE1-NH1 2.69Å; E574-R590 PolarHBondContact OE1-NH1 3.39Å; L577-R590 HydrophobicContact CD1-CG 4.35Å; V588-R590 HydrophobicContact CG1-CG 4.27Å
591L98.9Very high97Very high30 Ų3062.2 Ų62.216%0.15740%0.395CS..EExtended strand (participates in β ladder)trans-104.9116.9166.5-56.8-177.6000108.2I561 T562 V563 E564 I611 I616 A619I561-L591 HydrophobicContact CG2-CD1 4.16Å; I561-L591 HydrophobicContact CG2-CG 4.25Å; T562-L591 PolarHBondContact O-N 2.97Å; V563-L591 VanDerWaalsContact CA-O 3.28Å; V563-L591 WeakPolarHBondContact CA-O 3.34Å; V563-L591 HydrophobicContact CB-CB 4.11Å; V563-L591 HydrophobicContact CG2-CB 3.98Å; V563-L591 HydrophobicContact CG2-CD1 4.43Å; E564-L591 PolarHBondContact N-O 3.22Å; L591-I611 HydrophobicContact CB-CG2 4.33Å; L591-I616 HydrophobicContact CD1-CG1 4.08Å; L591-A619 HydrophobicContact CD1-CB 3.99Å; L591-A619 HydrophobicContact CD2-CB 4.34Å; L591-A619 HydrophobicContact CG-CB 4.5Å
592A98.9Very high97.2Very high6 Ų660.7 Ų60.75%0.0537%0.373CS..EExtended strand (participates in β ladder)trans-156.2164.2-178.400000109E564 H566 K568 S594E564-A592 HydrophobicContact CG-CB 3.7Å; H566-A592 WeakPolarHBondContact O-CB 3.26Å; K568-A592 HydrophobicContact CG-CB 3.73Å; A592-S594 PolarHBondContact O-N 2.83Å
593V98.8Very high97.5Very high1 Ų161.8 Ų61.81%0.00636%0.357CS..EExtended strand (participates in β ladder)trans-63.1124.8-179.6-178.10000109.3V423 L435 H566 Y567 G595 P597 F609 I611V423-V593 HydrophobicContact CG1-CG1 4.21Å; V423-V593 HydrophobicContact CG1-CG2 3.94Å; L435-V593 HydrophobicContact CD1-CG1 4.25Å; L435-V593 HydrophobicContact CD2-CB 4.2Å; L435-V593 HydrophobicContact CD2-CG1 4.4Å; L435-V593 HydrophobicContact CD2-CG2 3.85Å; H566-V593 WeakPolarHBondContact O-CB 3.48Å; H566-V593 PolarHBondContact O-N 2.83Å; Y567-V593 HydrophobicContact CD1-CB 4.23Å; Y567-V593 HydrophobicContact CD1-CG1 4.14Å; Y567-V593 HydrophobicContact CE1-CG1 4.03Å; V593-G595 WeakPolarHBondContact CG1-O 3.46Å; V593-P597 HydrophobicContact CG1-CG 4.09Å; V593-F609 HydrophobicContact CG1-CB 4.33Å; V593-F609 HydrophobicContact CG1-CD1 3.81Å; V593-F609 HydrophobicContact CG1-CE1 4.46Å; V593-F609 HydrophobicContact CG1-CG 4.06Å; V593-F609 HydrophobicContact CG2-CB 4.29Å; V593-I611 HydrophobicContact CG2-CD1 3.95Å
594S93.8Very high97.6Very high91 Ų9163.1 Ų63.164%0.63636%0.364SS*.  trans-98.3-0.8-167.356.30000115.3A592A592-S594 PolarHBondContact O-N 2.83Å
595G95.8Very high97.9Very high32 Ų3257.5 Ų57.533%0.3333%0.327SS..SBendtrans-178.517717900000111.8V593 P597V593-G595 WeakPolarHBondContact CG1-O 3.46Å; G595-P597 VanDerWaalsContact O-CD 3.29Å; G595-P597 WeakPolarHBondContact O-CD 3.25Å
596V98.6Very high98.1Very high112 Ų11254.8 Ų54.868%0.67930%0.297SS*.  trans-58.1123.8-178.3-179.20000110.2P430P430-V596 HydrophobicContact CB-CG1 3.92Å; P430-V596 HydrophobicContact CG-CG1 4.16Å
597P98.4Very high98.2Very high10 Ų1056 Ų567%0.06530%0.304CS..  trans-73.4-169.8-177.4-18.329.2000115.6V423 P430 M433 L435 V593 G595 F609V423-P597 HydrophobicContact CG1-CB 3.87Å; V423-P597 HydrophobicContact CG1-CG 3.5Å; P430-P597 WeakPolarHBondContact CG-O 3.39Å; M433-P597 HydrophobicContact CE-CB 4.5Å; M433-P597 HydrophobicContact SD-CB 3.55Å; M433-P597 VanDerWaalsContact SD-CB 3.55Å; M433-P597 HydrophobicContact SD-CG 3.74Å; L435-P597 HydrophobicContact CD1-CG 3.38Å; V593-P597 HydrophobicContact CG1-CG 4.09Å; G595-P597 VanDerWaalsContact O-CD 3.29Å; G595-P597 WeakPolarHBondContact O-CD 3.25Å; P597-F609 HydrophobicContact CB-CD2 4.41Å; P597-F609 HydrophobicContact CB-CE1 4.36Å; P597-F609 HydrophobicContact CB-CE2 3.68Å; P597-F609 HydrophobicContact CB-CZ 3.69Å; P597-F609 HydrophobicContact CG-CE2 4.47Å; P597-F609 HydrophobicContact CG-CZ 4.4Å
598R98.5Very high98.2Very high166 Ų16657.7 Ų57.763%0.62631%0.31SS*.  trans-141.3171.6172.670178.9-45.8-119.3-4.1111.2L605R598-L605 HydrophobicContact CG-CD2 4.24Å; R598-L605 VanDerWaalsContact O-CD2 3.22Å; R598-L605 WeakPolarHBondContact O-CD2 3.18Å
599S98.8Very high98.2Very high59 Ų5957.7 Ų57.741%0.41331%0.308SS..  trans-68141.4170.1-570000112.2E427E427-S599 WeakPolarHBondContact O-CB 3.13Å; E427-S599 PolarHBondContact O-OG 2.88Å
600G98.4Very high98.2Very high17 Ų1755.7 Ų55.718%0.17530%0.299CS..  trans176.7175.5176.300000110.2G426 E427G426-G600 CarbonylContact C-O 3.54Å; G426-G600 WeakPolarHBondContact CA-O 3.36Å; E427-G600 PolarHBondContact N-O 2.74Å
601K98.7Very high98.3Very high124 Ų12451.8 Ų51.854%0.53928%0.284SS..  trans-67.7147.6174.4-64.7178.3-175.6164.40109.7Q603 E604 L605K601-Q603 VanDerWaalsContact C-N 3.34Å; K601-Q603 PolarHBondContact O-N 2.85Å; K601-Q603 VanDerWaalsContact O-N 3.17Å; K601-E604 HydrophobicContact CB-CB 4.44Å; K601-E604 HydrophobicContact CB-CG 4.06Å; K601-E604 WeakPolarHBondContact CB-OE2 3.23Å; K601-E604 PolarHBondContact N-OE2 3.27Å; K601-E604 VanDerWaalsContact N-OE2 3.08Å; K601-E604 WeakPolarHBondContact O-CB 3.3Å; K601-E604 PolarHBondContact O-N 2.94Å; K601-L605 PolarHBondContact O-N 3.18Å
602P98.5Very high98.3Very high34 Ų3450.4 Ų50.422%0.22128%0.277CS..Hα-helixtrans-46.9-50.7-177.9-3337.1000114.6S424 E604 L605 L606S424-P602 WeakPolarHBondContact O-CB 3.35Å; S424-P602 WeakPolarHBondContact O-CG 3.41Å; P602-E604 PolarHBondContact O-N 3.07Å; P602-L605 PolarHBondContact O-N 3.35Å; P602-L606 WeakPolarHBondContact O-CG 3.24Å; P602-L606 PolarHBondContact O-N 2.86Å
603Q98.5Very high98.2Very high100 Ų10050.7 Ų50.747%0.46728%0.279SS..Hα-helixtrans-67-35.4-178.6-165.364.640.700113.3E518 K601 L605 L606 D607E518-Q603 PolarHBondContact OE2-NE2 3.29Å; K601-Q603 VanDerWaalsContact C-N 3.34Å; K601-Q603 PolarHBondContact O-N 2.85Å; K601-Q603 VanDerWaalsContact O-N 3.17Å; Q603-L605 VanDerWaalsContact C-N 3.29Å; Q603-L605 PolarHBondContact O-N 3.49Å; Q603-L606 PolarHBondContact O-N 2.69Å; Q603-D607 PolarHBondContact O-N 3.34Å
604E98.6Very high98.2Very high95 Ų9556.9 Ų56.944%0.44431%0.306SS..Hα-helixtrans-64-40.4176.8-64.7168.2172.500109.9K601 P602 D607 I608K601-E604 HydrophobicContact CB-CB 4.44Å; K601-E604 HydrophobicContact CB-CG 4.06Å; K601-E604 WeakPolarHBondContact CB-OE2 3.23Å; K601-E604 PolarHBondContact N-OE2 3.27Å; K601-E604 VanDerWaalsContact N-OE2 3.08Å; K601-E604 WeakPolarHBondContact O-CB 3.3Å; K601-E604 PolarHBondContact O-N 2.94Å; P602-E604 PolarHBondContact O-N 3.07Å; E604-D607 PolarHBondContact O-N 2.79Å; E604-I608 WeakPolarHBondContact O-CB 3.47Å; E604-I608 WeakPolarHBondContact O-CD1 3.49Å; E604-I608 WeakPolarHBondContact O-CG1 3.32Å; E604-I608 PolarHBondContact O-N 3.17Å
605L98.8Very high98.5Very high1 Ų155.2 Ų55.21%0.00529%0.288CS..Hα-helixtrans-68.6-43.5177.1-61177.9000111.9V423 M433 R598 K601 P602 Q603 D607 I608 F609V423-L605 HydrophobicContact CB-CB 3.97Å; V423-L605 HydrophobicContact CB-CD1 4.36Å; V423-L605 HydrophobicContact CG2-CB 3.78Å; V423-L605 VanDerWaalsContact O-CD1 3.25Å; V423-L605 WeakPolarHBondContact O-CD1 3.26Å; M433-L605 HydrophobicContact CE-CD1 3.71Å; R598-L605 HydrophobicContact CG-CD2 4.24Å; R598-L605 VanDerWaalsContact O-CD2 3.22Å; R598-L605 WeakPolarHBondContact O-CD2 3.18Å; K601-L605 PolarHBondContact O-N 3.18Å; P602-L605 PolarHBondContact O-N 3.35Å; Q603-L605 VanDerWaalsContact C-N 3.29Å; Q603-L605 PolarHBondContact O-N 3.49Å; L605-D607 PolarHBondContact O-N 3.42Å; L605-I608 PolarHBondContact O-N 3.37Å; L605-F609 HydrophobicContact CB-CD2 4.38Å; L605-F609 HydrophobicContact CD2-CE2 4.15Å; L605-F609 WeakPolarHBondContact O-CD2 3.37Å; L605-F609 PolarHBondContact O-N 3.41Å
606L98.8Very high98.6Very high6 Ų653.7 Ų53.73%0.03127%0.272CS..Hα-helixtrans-56.5-38.4173.9-66.5176.3000111.6V423 V514 E518 P602 Q603 G610 I611 S612V423-L606 HydrophobicContact CG2-CD2 4Å; V514-L606 HydrophobicContact CG2-CD2 4.39Å; E518-L606 HydrophobicContact CG-CD1 4.12Å; P602-L606 WeakPolarHBondContact O-CG 3.24Å; P602-L606 PolarHBondContact O-N 2.86Å; Q603-L606 PolarHBondContact O-N 2.69Å; L606-G610 PolarHBondContact O-N 3.16Å; L606-I611 HydrophobicContact CB-CG1 4.35Å; L606-I611 HydrophobicContact CD2-CD1 3.55Å; L606-I611 HydrophobicContact CD2-CG1 3.75Å; L606-I611 PolarHBondContact O-N 3Å; L606-S612 PolarHBondContact O-N 3.4Å
607D98.6Very high98.6Very high54 Ų5448.9 Ų48.929%0.28924%0.244SC..Hα-helixtrans-71.9-47.6176.6-155.154.5000112.2Q603 E604 L605 F609 G610 S612 K614 H615Q603-D607 PolarHBondContact O-N 3.34Å; E604-D607 PolarHBondContact O-N 2.79Å; L605-D607 PolarHBondContact O-N 3.42Å; D607-F609 VanDerWaalsContact C-N 3.28Å; D607-F609 PolarHBondContact O-N 2.89Å; D607-G610 PolarHBondContact O-N 3.44Å; D607-G610 VanDerWaalsContact O-N 3.13Å; D607-S612 PolarHBondContact OD1-OG 3.25Å; D607-K614 IonicContact OD2-NZ 3.18Å; D607-H615 PolarHBondContact O-CE1 2.98Å; D607-H615 IonicContact OD1-CE1 3.5Å; D607-H615 PolarHBondContact OD1-CE1 3.38Å; D607-H615 IonicContact OD1-ND1 2.76Å; D607-H615 PolarHBondContact OD1-ND1 2.66Å
608I98.2Very high98.6Very high108 Ų10851.1 Ų51.155%0.55426%0.257SS*.Hα-helixtrans-59.1-39.9179.7-72.3165.5000111.6E604 L605 G610E604-I608 WeakPolarHBondContact O-CB 3.47Å; E604-I608 WeakPolarHBondContact O-CD1 3.49Å; E604-I608 WeakPolarHBondContact O-CG1 3.32Å; E604-I608 PolarHBondContact O-N 3.17Å; L605-I608 PolarHBondContact O-N 3.37Å; I608-G610 VanDerWaalsContact C-N 3.31Å
609F98.6Very high98.6Very high25 Ų2543.5 Ų43.511%0.1123%0.229CC..THydrogen-bonded Turntrans-90.28-178.6-67.8-71000113.9V423 V593 P597 L605 D607V423-F609 HydrophobicContact CB-CD2 4.43Å; V423-F609 HydrophobicContact CG1-CD2 4.02Å; V423-F609 HydrophobicContact CG1-CG 4.49Å; V423-F609 HydrophobicContact CG2-CD2 4.38Å; V593-F609 HydrophobicContact CG1-CB 4.33Å; V593-F609 HydrophobicContact CG1-CD1 3.81Å; V593-F609 HydrophobicContact CG1-CE1 4.46Å; V593-F609 HydrophobicContact CG1-CG 4.06Å; V593-F609 HydrophobicContact CG2-CB 4.29Å; P597-F609 HydrophobicContact CB-CD2 4.41Å; P597-F609 HydrophobicContact CB-CE1 4.36Å; P597-F609 HydrophobicContact CB-CE2 3.68Å; P597-F609 HydrophobicContact CB-CZ 3.69Å; P597-F609 HydrophobicContact CG-CE2 4.47Å; P597-F609 HydrophobicContact CG-CZ 4.4Å; L605-F609 HydrophobicContact CB-CD2 4.38Å; L605-F609 HydrophobicContact CD2-CE2 4.15Å; L605-F609 WeakPolarHBondContact O-CD2 3.37Å; L605-F609 PolarHBondContact O-N 3.41Å; D607-F609 VanDerWaalsContact C-N 3.28Å; D607-F609 PolarHBondContact O-N 2.89Å
610G98.5Very high98.5Very high16 Ų1640.7 Ų40.717%0.16521%0.21CC..THydrogen-bonded Turntrans74.725.7167.400000115.3L606 D607 I608 H615L606-G610 PolarHBondContact O-N 3.16Å; D607-G610 PolarHBondContact O-N 3.44Å; D607-G610 VanDerWaalsContact O-N 3.13Å; I608-G610 VanDerWaalsContact C-N 3.31Å; G610-H615 VanDerWaalsContact CA-CG 3.5Å; G610-H615 VanDerWaalsContact O-CB 3.29Å; G610-H615 WeakPolarHBondContact O-CB 3.38Å
611I98.8Very high98.3Very high0 Ų044.9 Ų44.90%022%0.22CC..  trans-122.88.8-176.558.2170.9000113.3V423 T515 V563 D565 L591 V593 L606V423-I611 HydrophobicContact CG2-CD1 4.24Å; T515-I611 HydrophobicContact CG2-CD1 4.49Å; V563-I611 HydrophobicContact CG2-CB 3.96Å; V563-I611 HydrophobicContact CG2-CG2 4.2Å; D565-I611 HydrophobicContact CB-CD1 3.91Å; L591-I611 HydrophobicContact CB-CG2 4.33Å; V593-I611 HydrophobicContact CG2-CD1 3.95Å; L606-I611 HydrophobicContact CB-CG1 4.35Å; L606-I611 HydrophobicContact CD2-CD1 3.55Å; L606-I611 HydrophobicContact CD2-CG1 3.75Å; L606-I611 PolarHBondContact O-N 3Å
612S98.8Very high98Very high2 Ų244.8 Ų44.81%0.01422%0.222CC..SBendtrans-74.7165.1172.569.50000112.6E518 L606 D607 K614 H615 I616E518-S612 VanDerWaalsContact OE2-CA 3.31Å; E518-S612 WeakPolarHBondContact OE2-CA 3.26Å; L606-S612 PolarHBondContact O-N 3.4Å; D607-S612 PolarHBondContact OD1-OG 3.25Å; S612-K614 PolarHBondContact O-N 2.96Å; S612-K614 VanDerWaalsContact O-N 3.16Å; S612-H615 PolarHBondContact O-N 2.88Å; S612-H615 PolarHBondContact OG-ND1 3.38Å; S612-I616 PolarHBondContact O-N 3.45Å; S612-I616 VanDerWaalsContact O-N 3.07Å
613A98.8Very high97.4Very high12 Ų1244.8 Ų44.810%0.09922%0.221CC..Hα-helixtrans-51.3-39.7174.400000112.4E518 T521 A522 H615 I616 V617E518-A613 HydrophobicContact CB-CB 4.38Å; E518-A613 VanDerWaalsContact O-CB 3.31Å; E518-A613 WeakPolarHBondContact O-CB 3.35Å; E518-A613 PolarHBondContact OE2-N 3.02Å; T521-A613 HydrophobicContact CG2-CB 3.82Å; A522-A613 HydrophobicContact CB-CB 4.32Å; A613-H615 VanDerWaalsContact C-N 3.3Å; A613-H615 PolarHBondContact O-N 3.26Å; A613-I616 PolarHBondContact O-N 2.93Å; A613-V617 VanDerWaalsContact O-CG2 3.32Å; A613-V617 WeakPolarHBondContact O-CG2 3.15Å; A613-V617 PolarHBondContact O-N 3.29Å
614K98.4Very high96.1Very high131 Ų13144.8 Ų44.857%0.5722%0.22SC*.Hα-helixtrans-58-41.2176.1177.4-174.6167.7-164.40112.2D607 S612 T618D607-K614 IonicContact OD2-NZ 3.18Å; S612-K614 PolarHBondContact O-N 2.96Å; S612-K614 VanDerWaalsContact O-N 3.16Å; K614-T618 PolarHBondContact O-N 2.8Å; K614-T618 PolarHBondContact O-OG1 3.12Å; K614-T618 VanDerWaalsContact O-OG1 3.12Å
615H98.6Very high94.3Very high55 Ų5543.9 Ų43.926%0.25523%0.229SC..Hα-helixtrans-74.8-35.1179.8-69.984.1000112D607 G610 S612 A613 T618 A619D607-H615 PolarHBondContact O-CE1 2.98Å; D607-H615 IonicContact OD1-CE1 3.5Å; D607-H615 PolarHBondContact OD1-CE1 3.38Å; D607-H615 IonicContact OD1-ND1 2.76Å; D607-H615 PolarHBondContact OD1-ND1 2.66Å; G610-H615 VanDerWaalsContact CA-CG 3.5Å; G610-H615 VanDerWaalsContact O-CB 3.29Å; G610-H615 WeakPolarHBondContact O-CB 3.38Å; S612-H615 PolarHBondContact O-N 2.88Å; S612-H615 PolarHBondContact OG-ND1 3.38Å; A613-H615 VanDerWaalsContact C-N 3.3Å; A613-H615 PolarHBondContact O-N 3.26Å; H615-T618 PolarHBondContact O-N 2.82Å; H615-A619 WeakPolarHBondContact O-CB 3.14Å; H615-A619 PolarHBondContact O-N 3.45Å
616I98.7Very high91.6Very high0 Ų054.4 Ų54.40%029%0.285CS..Hα-helixtrans-61.5-47.9171.6-59.8167.4000110.2V509 E518 A519 A522 V563 L591 S612 A613 T618 A619 V620V509-I616 HydrophobicContact CG1-CG2 4.04Å; V509-I616 HydrophobicContact CG2-CG2 4.38Å; E518-I616 HydrophobicContact CB-CD1 3.88Å; A519-I616 HydrophobicContact CB-CD1 4.16Å; A522-I616 HydrophobicContact CB-CB 3.82Å; A522-I616 HydrophobicContact CB-CG2 3.63Å; V563-I616 HydrophobicContact CB-CD1 4.34Å; V563-I616 HydrophobicContact CB-CG1 4.29Å; V563-I616 HydrophobicContact CG1-CD1 3.84Å; V563-I616 HydrophobicContact CG1-CG1 4.23Å; V563-I616 HydrophobicContact CG2-CD1 4.04Å; V563-I616 HydrophobicContact CG2-CG1 4.02Å; L591-I616 HydrophobicContact CD1-CG1 4.08Å; S612-I616 PolarHBondContact O-N 3.45Å; S612-I616 VanDerWaalsContact O-N 3.07Å; A613-I616 PolarHBondContact O-N 2.93Å; I616-T618 VanDerWaalsContact C-N 3.34Å; I616-T618 PolarHBondContact O-N 3.35Å; I616-A619 PolarHBondContact O-N 2.85Å; I616-V620 WeakPolarHBondContact O-CG2 3.47Å; I616-V620 PolarHBondContact O-N 2.71Å
617V98.5Very high91.3Very high12 Ų1256.8 Ų56.87%0.07330%0.297CS..Hα-helixtrans-58.1-45.5175.9171.40000111.3A522 A525 L526 A613 V620 R621A522-V617 HydrophobicContact CB-CG2 3.74Å; A525-V617 HydrophobicContact CB-CG2 4.17Å; L526-V617 HydrophobicContact CD1-CG2 4.3Å; L526-V617 HydrophobicContact CD2-CG1 4.02Å; L526-V617 HydrophobicContact CG-CG1 4.32Å; L526-V617 HydrophobicContact CG-CG2 4.07Å; A613-V617 VanDerWaalsContact O-CG2 3.32Å; A613-V617 WeakPolarHBondContact O-CG2 3.15Å; A613-V617 PolarHBondContact O-N 3.29Å; V617-V620 PolarHBondContact O-N 2.76Å; V617-R621 VanDerWaalsContact CG1-CZ 3.41Å; V617-R621 WeakPolarHBondContact O-CG 3Å; V617-R621 PolarHBondContact O-N 2.8Å
618T98.1Very high90.9Very high56 Ų5656.9 Ų56.934%0.34430%0.298SS..Hα-helixtrans-60.1-46176-66.60000111.8K614 H615 I616 R621 Q622K614-T618 PolarHBondContact O-N 2.8Å; K614-T618 PolarHBondContact O-OG1 3.12Å; K614-T618 VanDerWaalsContact O-OG1 3.12Å; H615-T618 PolarHBondContact O-N 2.82Å; I616-T618 VanDerWaalsContact C-N 3.34Å; I616-T618 PolarHBondContact O-N 3.35Å; T618-R621 PolarHBondContact O-N 3.14Å; T618-Q622 WeakPolarHBondContact O-CG 3.33Å; T618-Q622 PolarHBondContact O-N 3.04Å
619A97.9Very high90.5Very high6 Ų654.1 Ų54.15%0.0528%0.284CS..Hα-helixtrans-62.8-43.6179.400000111.9I561 L591 H615 I616 R621 Q622 T623I561-A619 HydrophobicContact CD1-CB 3.83Å; L591-A619 HydrophobicContact CD1-CB 3.99Å; L591-A619 HydrophobicContact CD2-CB 4.34Å; L591-A619 HydrophobicContact CG-CB 4.5Å; H615-A619 WeakPolarHBondContact O-CB 3.14Å; H615-A619 PolarHBondContact O-N 3.45Å; I616-A619 PolarHBondContact O-N 2.85Å; A619-R621 VanDerWaalsContact C-N 3.31Å; A619-R621 PolarHBondContact O-N 2.98Å; A619-Q622 PolarHBondContact O-N 3.25Å; A619-T623 PolarHBondContact O-N 3.36Å; A619-T623 PolarHBondContact O-OG1 2.99Å
620V97.3Very high90Very high0 Ų055.8 Ų55.80%029%0.294CS..Hα-helixtrans-59.5-42.4174.4172.10000111.1V507 V509 L526 I533 I561 I616 V617 Q622 T623 F624V507-V620 HydrophobicContact CG2-CG1 4.15Å; V509-V620 HydrophobicContact CG2-CG2 4.2Å; L526-V620 HydrophobicContact CD1-CB 3.93Å; L526-V620 HydrophobicContact CD1-CG1 3.84Å; L526-V620 HydrophobicContact CD1-CG2 3.9Å; L526-V620 HydrophobicContact CD2-CB 4.46Å; L526-V620 HydrophobicContact CD2-CG1 4.1Å; I533-V620 HydrophobicContact CG2-CG1 3.92Å; I533-V620 HydrophobicContact CG2-CG2 4.12Å; I561-V620 HydrophobicContact CD1-CB 4.33Å; I561-V620 HydrophobicContact CD1-CG2 3.6Å; I616-V620 WeakPolarHBondContact O-CG2 3.47Å; I616-V620 PolarHBondContact O-N 2.71Å; V617-V620 PolarHBondContact O-N 2.76Å; V620-Q622 VanDerWaalsContact C-N 3.31Å; V620-Q622 PolarHBondContact O-N 3.19Å; V620-T623 WeakPolarHBondContact O-CB 3.22Å; V620-T623 PolarHBondContact O-N 2.75Å; V620-T623 PolarHBondContact O-OG1 2.75Å; V620-F624 HydrophobicContact CG1-CE2 4.19Å; V620-F624 WeakPolarHBondContact O-CD2 3.27Å; V620-F624 WeakPolarHBondContact O-CE2 3.18Å
621R94.9Very high89.5Confident106 Ų10658.3 Ų58.340%0.430%0.302SS..Hα-helixtrans-64.9-35.8178.2-72171.2178.5161-1.7112.4E529 V617 T618 A619 T623 F624E529-R621 IonicContact OE1-CZ 2.64Å; E529-R621 IonicContact OE1-NH2 3.73Å; E529-R621 PolarHBondContact OE1-NH2 3.23Å; E529-R621 IonicContact OE2-CZ 2.63Å; E529-R621 IonicContact OE2-NE 2.9Å; E529-R621 PolarHBondContact OE2-NE 2.96Å; E529-R621 IonicContact OE2-NH2 3.78Å; E529-R621 PolarHBondContact OE2-NH2 3.46Å; V617-R621 VanDerWaalsContact CG1-CZ 3.41Å; V617-R621 WeakPolarHBondContact O-CG 3Å; V617-R621 PolarHBondContact O-N 2.8Å; T618-R621 PolarHBondContact O-N 3.14Å; A619-R621 VanDerWaalsContact C-N 3.31Å; A619-R621 PolarHBondContact O-N 2.98Å; R621-T623 VanDerWaalsContact C-N 3.28Å; R621-T623 PolarHBondContact O-N 3.05Å; R621-F624 PolarHBondContact O-N 2.92Å
622Q93Very high88.9Confident122 Ų12262.2 Ų62.257%0.5732%0.322SS*.Hα-helixtrans-69.5-25.1179.1-74.2173-19.100112.9T618 A619 V620 F624 A625T618-Q622 WeakPolarHBondContact O-CG 3.33Å; T618-Q622 PolarHBondContact O-N 3.04Å; A619-Q622 PolarHBondContact O-N 3.25Å; V620-Q622 VanDerWaalsContact C-N 3.31Å; V620-Q622 PolarHBondContact O-N 3.19Å; Q622-F624 PolarHBondContact O-N 3.44Å; Q622-F624 VanDerWaalsContact O-N 3.13Å; Q622-A625 PolarHBondContact O-N 3.21Å; Q622-A625 VanDerWaalsContact O-N 3.15Å
623T85.1Confident88.2Confident33 Ų3366.5 Ų66.520%0.20234%0.344CS..THydrogen-bonded Turntrans-57.7-25.2174.4-49.70000113.3V507 Q559 A619 V620 R621V507-T623 HydrophobicContact CG2-CG2 3.97Å; Q559-T623 HydrophobicContact CB-CG2 3.78Å; Q559-T623 HydrophobicContact CG-CG2 3.42Å; Q559-T623 VanDerWaalsContact CG-CG2 3.42Å; A619-T623 PolarHBondContact O-N 3.36Å; A619-T623 PolarHBondContact O-OG1 2.99Å; V620-T623 WeakPolarHBondContact O-CB 3.22Å; V620-T623 PolarHBondContact O-N 2.75Å; V620-T623 PolarHBondContact O-OG1 2.75Å; R621-T623 VanDerWaalsContact C-N 3.28Å; R621-T623 PolarHBondContact O-N 3.05Å
624F70.1Confident87.3Confident101 Ų10170.7 Ų70.744%0.44336%0.363SS..THydrogen-bonded Turntrans-103.91.2-179.1-53.7-76.4000114.2V506 V507 V620 R621 Q622V506-F624 HydrophobicContact CB-CE1 3.88Å; V506-F624 HydrophobicContact CB-CE2 4.26Å; V506-F624 HydrophobicContact CB-CZ 3.34Å; V506-F624 HydrophobicContact CG1-CZ 4.32Å; V506-F624 HydrophobicContact CG2-CE1 4.2Å; V506-F624 HydrophobicContact CG2-CE2 3.66Å; V506-F624 HydrophobicContact CG2-CZ 3.24Å; V507-F624 HydrophobicContact CG2-CE2 4.21Å; V507-F624 HydrophobicContact CG2-CZ 4Å; V620-F624 HydrophobicContact CG1-CE2 4.19Å; V620-F624 WeakPolarHBondContact O-CD2 3.27Å; V620-F624 WeakPolarHBondContact O-CE2 3.18Å; R621-F624 PolarHBondContact O-N 2.92Å; Q622-F624 PolarHBondContact O-N 3.44Å; Q622-F624 VanDerWaalsContact O-N 3.13Å
625A61Low86.4Confident76 Ų7665.7 Ų65.763%0.62835%0.345SS*.  trans-90.4-2.1-173.600000113.9Q622Q622-A625 PolarHBondContact O-N 3.21Å; Q622-A625 VanDerWaalsContact O-N 3.15Å
626N43.8Very low85.3Confident221 Ų22166.6 Ų66.6100%1.18235%0.354SS*.  trans-114.70-178.4-73.3-20.3000112.4

Retrieved 626 of 626 residues in 623 ms (Link to these results)

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