A0A077Z8V4_TRITR Loading...

Protein shuttle craft

AlphaFold DB , UniProt , Accession A0A077Z8V4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 704 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
1M35.5Very low66.8Low206 Ų20681.1 Ų81.1100%1.01544%0.435SS*.  0-430-86.5-166-82.300113.7C4 I5M1-C4 WeakPolarHBondContact O-CA 3.44Å; M1-C4 WeakPolarHBondContact O-CB 3.35Å; M1-C4 PolarHBondContact O-N 3.05Å; M1-I5 PolarHBondContact O-N 3.47Å
2V38.5Very low68.2Low45 Ų4575.8 Ų75.827%0.27341%0.411SS..Hα-helixtrans-66.6-40.1-176.7-172.30000114C4 I5 V6 P126V2-C4 PolarHBondContact O-N 2.85Å; V2-C4 VanDerWaalsContact O-N 3.14Å; V2-I5 PolarHBondContact O-N 2.75Å; V2-V6 PolarHBondContact O-N 2.75Å; V2-P126 HydrophobicContact CG1-CB 4.21Å
3F45.3Very low69.4Low150 Ų15070.2 Ų70.266%0.65838%0.38SS*.Hα-helixtrans-56.8-27.2169.7-83.6-80.9000113G7 P126F3-G7 PolarHBondContact O-N 3.11Å; F3-P126 HydrophobicContact CE2-CB 4.21Å; F3-P126 HydrophobicContact CZ-CB 4.26Å
4C62.3Low70.4Confident74 Ų7470.6 Ų70.650%0.538%0.382SS..Hα-helixtrans-76.5-38176.4-174.90000111.3M1 V2 G7 L8M1-C4 WeakPolarHBondContact O-CA 3.44Å; M1-C4 WeakPolarHBondContact O-CB 3.35Å; M1-C4 PolarHBondContact O-N 3.05Å; V2-C4 PolarHBondContact O-N 2.85Å; V2-C4 VanDerWaalsContact O-N 3.14Å; C4-G7 PolarHBondContact O-N 2.94Å; C4-L8 VanDerWaalsContact O-CB 3.27Å; C4-L8 WeakPolarHBondContact O-CB 3.38Å; C4-L8 WeakPolarHBondContact O-CD1 3.28Å; C4-L8 WeakPolarHBondContact O-CG 3.39Å; C4-L8 PolarHBondContact O-N 2.63Å; C4-L8 VanDerWaalsContact SG-CD1 3.57Å
5I69.2Low71.2Confident85 Ų8573.7 Ų73.744%0.43640%0.395SS..Hα-helixtrans-68.1-45.9179.6-62.9171.9000111.4M1 V2 G7 L8 L9M1-I5 PolarHBondContact O-N 3.47Å; V2-I5 PolarHBondContact O-N 2.75Å; I5-G7 VanDerWaalsContact C-N 3.31Å; I5-G7 PolarHBondContact O-N 3.1Å; I5-L8 PolarHBondContact O-N 2.88Å; I5-L9 HydrophobicContact CG2-CD1 3.85Å; I5-L9 HydrophobicContact CG2-CG 4.28Å; I5-L9 WeakPolarHBondContact O-CB 3.03Å; I5-L9 WeakPolarHBondContact O-CG 3.13Å; I5-L9 PolarHBondContact O-N 2.91Å
6V77.7Confident72Confident19 Ų1973.9 Ų73.912%0.11540%0.396CS..Hα-helixtrans-60.7-44.1177.61790000110.3V2 T10 H121V2-V6 PolarHBondContact O-N 2.75Å; V6-T10 VanDerWaalsContact O-CB 3.24Å; V6-T10 WeakPolarHBondContact O-CB 3.39Å; V6-T10 PolarHBondContact O-N 2.95Å; V6-T10 PolarHBondContact O-OG1 3.44Å; V6-H121 HydrophobicContact CG1-CB 3.8Å
7G78.2Confident72.8Confident37 Ų3776.8 Ų76.838%0.38141%0.406SS..Hα-helixtrans-63.1-45.4176.300000113.2F3 C4 I5 T10 Q11F3-G7 PolarHBondContact O-N 3.11Å; C4-G7 PolarHBondContact O-N 2.94Å; I5-G7 VanDerWaalsContact C-N 3.31Å; I5-G7 PolarHBondContact O-N 3.1Å; G7-T10 WeakPolarHBondContact O-CB 3.49Å; G7-T10 PolarHBondContact O-N 3.4Å; G7-Q11 WeakPolarHBondContact O-CB 3.43Å; G7-Q11 PolarHBondContact O-N 3.2Å
8L80.8Confident73.6Confident99 Ų9974.3 Ų74.352%0.51839%0.393SS..Hα-helixtrans-64-44.9178.3-75169.8000112.1C4 I5 T10 Q11 A12C4-L8 VanDerWaalsContact O-CB 3.27Å; C4-L8 WeakPolarHBondContact O-CB 3.38Å; C4-L8 WeakPolarHBondContact O-CD1 3.28Å; C4-L8 WeakPolarHBondContact O-CG 3.39Å; C4-L8 PolarHBondContact O-N 2.63Å; C4-L8 VanDerWaalsContact SG-CD1 3.57Å; I5-L8 PolarHBondContact O-N 2.88Å; L8-T10 VanDerWaalsContact C-N 3.33Å; L8-Q11 PolarHBondContact O-N 3.08Å; L8-A12 WeakPolarHBondContact O-CB 3.36Å; L8-A12 PolarHBondContact O-N 2.64Å
9L82Confident74.5Confident42 Ų4275.1 Ų75.122%0.2239%0.394CS..Hα-helixtrans-64.2-41.5176-73.6172.9000111.1I5 Q11 A12 I13 P122I5-L9 HydrophobicContact CG2-CD1 3.85Å; I5-L9 HydrophobicContact CG2-CG 4.28Å; I5-L9 WeakPolarHBondContact O-CB 3.03Å; I5-L9 WeakPolarHBondContact O-CG 3.13Å; I5-L9 PolarHBondContact O-N 2.91Å; L9-Q11 VanDerWaalsContact C-N 3.35Å; L9-Q11 PolarHBondContact O-N 3.26Å; L9-A12 PolarHBondContact O-N 2.85Å; L9-I13 WeakPolarHBondContact O-CD1 3.49Å; L9-I13 WeakPolarHBondContact O-CG1 3.29Å; L9-I13 PolarHBondContact O-N 2.91Å; L9-P122 HydrophobicContact CB-CB 4.01Å; L9-P122 HydrophobicContact CB-CG 3.82Å; L9-P122 HydrophobicContact CD1-CB 4.34Å
10T83.1Confident75.5Confident26 Ų2671.3 Ų71.316%0.1637%0.374CS..Hα-helixtrans-60-46.1175.9-62.20000111.3V6 G7 L8 I13 L14 V99V6-T10 VanDerWaalsContact O-CB 3.24Å; V6-T10 WeakPolarHBondContact O-CB 3.39Å; V6-T10 PolarHBondContact O-N 2.95Å; V6-T10 PolarHBondContact O-OG1 3.44Å; G7-T10 WeakPolarHBondContact O-CB 3.49Å; G7-T10 PolarHBondContact O-N 3.4Å; L8-T10 VanDerWaalsContact C-N 3.33Å; T10-I13 PolarHBondContact O-N 2.62Å; T10-L14 HydrophobicContact CG2-CD1 4.01Å; T10-L14 WeakPolarHBondContact O-CG 3.39Å; T10-L14 PolarHBondContact O-N 3.14Å; T10-V99 HydrophobicContact CG2-CB 4.26Å; T10-V99 HydrophobicContact CG2-CG1 3.99Å; T10-V99 HydrophobicContact CG2-CG2 3.38Å
11Q81.7Confident76.3Confident109 Ų10974.4 Ų74.451%0.50938%0.381SS..Hα-helixtrans-64.9-43.4177.4-174.9175.5-700111.7G7 L8 L9 I13 L14 M15G7-Q11 WeakPolarHBondContact O-CB 3.43Å; G7-Q11 PolarHBondContact O-N 3.2Å; L8-Q11 PolarHBondContact O-N 3.08Å; L9-Q11 VanDerWaalsContact C-N 3.35Å; L9-Q11 PolarHBondContact O-N 3.26Å; Q11-I13 VanDerWaalsContact C-N 3.31Å; Q11-I13 PolarHBondContact O-N 2.8Å; Q11-L14 PolarHBondContact O-N 2.8Å; Q11-M15 HydrophobicContact CG-CG 4.14Å; Q11-M15 WeakPolarHBondContact O-CB 3.14Å; Q11-M15 VanDerWaalsContact O-CG 3.24Å; Q11-M15 WeakPolarHBondContact O-CG 3.08Å; Q11-M15 PolarHBondContact O-N 2.84Å
12A84.6Confident79Confident18 Ų1867.1 Ų67.115%0.14935%0.346CS..Hα-helixtrans-62.5-37.217900000112.4L8 L9 D16 E17L8-A12 WeakPolarHBondContact O-CB 3.36Å; L8-A12 PolarHBondContact O-N 2.64Å; L9-A12 PolarHBondContact O-N 2.85Å; A12-D16 PolarHBondContact O-N 3.02Å; A12-E17 HydrophobicContact CB-CB 4.32Å; A12-E17 PolarHBondContact O-N 3.31Å
13I83.9Confident81.6Confident2 Ų267.4 Ų67.41%0.0135%0.349CS..Hα-helixtrans-70.1-41.7174.9-63.3161000110.7L9 T10 Q11 M15 D16 L18 I42 F83 V99 P100 P122L9-I13 WeakPolarHBondContact O-CD1 3.49Å; L9-I13 WeakPolarHBondContact O-CG1 3.29Å; L9-I13 PolarHBondContact O-N 2.91Å; T10-I13 PolarHBondContact O-N 2.62Å; Q11-I13 VanDerWaalsContact C-N 3.31Å; Q11-I13 PolarHBondContact O-N 2.8Å; I13-M15 VanDerWaalsContact C-N 3.31Å; I13-M15 PolarHBondContact O-N 2.84Å; I13-D16 PolarHBondContact O-N 3.47Å; I13-L18 HydrophobicContact CG1-CD2 3.84Å; I13-I42 HydrophobicContact CD1-CD1 3.76Å; I13-I42 HydrophobicContact CG1-CD1 4.33Å; I13-F83 HydrophobicContact CD1-CE2 4.42Å; I13-F83 HydrophobicContact CD1-CZ 3.91Å; I13-V99 HydrophobicContact CD1-CG1 4.48Å; I13-P100 HydrophobicContact CG2-CB 3.67Å; I13-P100 HydrophobicContact CG2-CG 3.7Å; I13-P122 HydrophobicContact CD1-CB 4Å; I13-P122 HydrophobicContact CD1-CG 4.09Å
14L82.7Confident83.8Confident77 Ų7765.8 Ų65.840%0.40335%0.347SS..Hα-helixtrans-69-27.2179.7-76.1170.2000113.6T10 Q11 P100T10-L14 HydrophobicContact CG2-CD1 4.01Å; T10-L14 WeakPolarHBondContact O-CG 3.39Å; T10-L14 PolarHBondContact O-N 3.14Å; Q11-L14 PolarHBondContact O-N 2.8Å; L14-P100 HydrophobicContact CD2-CG 4.2Å
15M82.4Confident85.3Confident116 Ų11668.4 Ų68.457%0.57135%0.352SS*.THydrogen-bonded Turntrans-96.98.1-179-60.8-69.4-9200112.9Q11 I13 E17Q11-M15 HydrophobicContact CG-CG 4.14Å; Q11-M15 WeakPolarHBondContact O-CB 3.14Å; Q11-M15 VanDerWaalsContact O-CG 3.24Å; Q11-M15 WeakPolarHBondContact O-CG 3.08Å; Q11-M15 PolarHBondContact O-N 2.84Å; I13-M15 VanDerWaalsContact C-N 3.31Å; I13-M15 PolarHBondContact O-N 2.84Å; M15-E17 HydrophobicContact CB-CG 3.84Å; M15-E17 PolarHBondContact O-N 2.83Å
16D83.4Confident86.4Confident77 Ų7768 Ų6841%0.41235%0.349SS..THydrogen-bonded Turntrans55.136.2-176.1-70.4-28.8000113.1A12 I13 I26A12-D16 PolarHBondContact O-N 3.02Å; I13-D16 PolarHBondContact O-N 3.47Å; D16-I26 HydrophobicContact CB-CG2 3.95Å; D16-I26 WeakPolarHBondContact O-CD1 3.33Å; D16-I26 WeakPolarHBondContact O-CG2 3.44Å
17E85.9Confident87Confident124 Ų12467.1 Ų67.158%0.57934%0.344SS*.  trans-96.6-3.3-178.4-66.8179.8167.800113.2A12 M15A12-E17 HydrophobicContact CB-CB 4.32Å; A12-E17 PolarHBondContact O-N 3.31Å; M15-E17 HydrophobicContact CB-CG 3.84Å; M15-E17 PolarHBondContact O-N 2.83Å
18L88Confident87.4Confident31 Ų3170.6 Ų70.616%0.16235%0.349CS..PPolyproline II helixtrans-90.6116.9-174.1-166.467.9000112.2I13 I26 V27 I42I13-L18 HydrophobicContact CG1-CD2 3.84Å; L18-I26 CarbonylContact O-C 3.6Å; L18-I26 WeakPolarHBondContact O-CA 3.27Å; L18-V27 PolarHBondContact O-N 2.72Å; L18-I42 HydrophobicContact CD2-CB 3.7Å; L18-I42 HydrophobicContact CD2-CD1 3.53Å; L18-I42 HydrophobicContact CD2-CG1 4.06Å; L18-I42 HydrophobicContact CD2-CG2 4.1Å
19E90.8Very high87.6Confident89 Ų8966.8 Ų66.842%0.41633%0.331SS..BIsolated β-bridgetrans-96.4134.1178.9-64.4170.3167.900112.5R21 E25E19-R21 PolarHBondContact O-N 3.48Å; E19-R21 IonicContact OE2-CZ 2.73Å; E19-R21 IonicContact OE2-NH1 3.98Å; E19-R21 PolarHBondContact OE2-NH1 3.1Å; E19-E25 WeakPolarHBondContact CA-O 3.15Å
20C94.2Very high87.7Confident0 Ų071.1 Ų71.10%035%0.351CS..PPolyproline II helixtrans-69.9121.5169.4178.30000110.1I22 C23 L24 E25 V27 H44C20-I22 PolarHBondContact O-N 3.11Å; C20-C23 VanDerWaalsContact CB-SG 3.59Å; C20-L24 WeakPolarHBondContact O-CA 3.39Å; C20-L24 PolarHBondContact O-N 3.22Å; C20-E25 PolarHBondContact N-O 3.15Å; C20-V27 HydrophobicContact CB-CG2 3.81Å; C20-H44 VanDerWaalsContact CB-ND1 3.26Å; C20-H44 WeakPolarHBondContact CB-ND1 3.41Å
21R91.7Very high88Confident137 Ų13772 Ų7252%0.51735%0.354SS..THydrogen-bonded Turntrans-71.7-0.2-177.5-62-66.1179.1-139.3-3.1115.5E19 F43E19-R21 PolarHBondContact O-N 3.48Å; E19-R21 IonicContact OE2-CZ 2.73Å; E19-R21 IonicContact OE2-NH1 3.98Å; E19-R21 PolarHBondContact OE2-NH1 3.1Å; R21-F43 HydrophobicContact CB-CE1 3.95Å
22I92.4Very high88.5Confident53 Ų5370.2 Ų70.227%0.27235%0.352SS..THydrogen-bonded Turntrans-94-53.2174.9-61.9167.2000110.5C20 F43 C47 V48 W51 P67C20-I22 PolarHBondContact O-N 3.11Å; I22-F43 HydrophobicContact CD1-CD1 3.86Å; I22-F43 HydrophobicContact CD1-CE1 4.46Å; I22-F43 HydrophobicContact CD1-CG 4.46Å; I22-F43 HydrophobicContact CG1-CD1 3.89Å; I22-F43 HydrophobicContact CG1-CE1 4.23Å; I22-C47 HydrophobicContact CB-CB 3.9Å; I22-C47 HydrophobicContact CD1-CB 3.7Å; I22-C47 HydrophobicContact CG1-CB 4.41Å; I22-C47 HydrophobicContact CG2-CB 3.92Å; I22-V48 HydrophobicContact CD1-CG2 3.93Å; I22-W51 HydrophobicContact CD1-CB 4.21Å; I22-P67 HydrophobicContact CD1-CG 3.79Å; I22-P67 HydrophobicContact CG1-CB 4.21Å; I22-P67 HydrophobicContact CG1-CG 3.96Å
23C94.1Very high88.9Confident50 Ų5069.6 Ų69.634%0.33835%0.346SS..THydrogen-bonded Turntrans-98.7-12.4-177.760.50000114.3C20 E25 H44C20-C23 VanDerWaalsContact CB-SG 3.59Å; C23-E25 HydrophobicContact CB-CG 4.47Å; C23-E25 PolarHBondContact O-N 2.82Å; C23-H44 PolarHBondContact SG-ND1 3.18Å
24L91.5Very high89.4Confident116 Ų11671.1 Ų71.161%0.60735%0.352SS*.  trans63.915.9-175-49.8176.6000114.6C20C20-L24 WeakPolarHBondContact O-CA 3.39Å; C20-L24 PolarHBondContact O-N 3.22Å
25E93.7Very high89.7Confident130 Ų13068.8 Ų68.861%0.60734%0.342SS*.  trans-92.1154.8173.5-65.4-65.4159.800111.5E19 C20 C23E19-E25 WeakPolarHBondContact CA-O 3.15Å; C20-E25 PolarHBondContact N-O 3.15Å; C23-E25 HydrophobicContact CB-CG 4.47Å; C23-E25 PolarHBondContact O-N 2.82Å
26I91.9Very high90.1Very high75 Ų7563.4 Ų63.439%0.38532%0.316SS..BIsolated β-bridgetrans-64.4133.8176.2-64.7167.4000110.1D16 L18 K28 H44D16-I26 HydrophobicContact CB-CG2 3.95Å; D16-I26 WeakPolarHBondContact O-CD1 3.33Å; D16-I26 WeakPolarHBondContact O-CG2 3.44Å; L18-I26 CarbonylContact O-C 3.6Å; L18-I26 WeakPolarHBondContact O-CA 3.27Å; I26-K28 PolarHBondContact O-N 3.49Å; I26-H44 PolarHBondContact O-NE2 3.47Å
27V90.7Very high90Very high2 Ų264.3 Ų64.31%0.01233%0.328CS..  trans-85.1105.1171.5-1780000108.2L18 C20 I33 I42L18-V27 PolarHBondContact O-N 2.72Å; C20-V27 HydrophobicContact CB-CG2 3.81Å; V27-I33 HydrophobicContact CG1-CG2 3.38Å; V27-I42 HydrophobicContact CG1-CG2 4.19Å
28K87Confident89.9Confident109 Ų10964.2 Ų64.247%0.47433%0.331SS..  trans-81.5158.8-178.1-58.1-179.6-179.4177.10111.3I26 E30 D31 H101I26-K28 PolarHBondContact O-N 3.49Å; K28-E30 PolarHBondContact O-N 3.1Å; K28-E30 VanDerWaalsContact O-N 3.12Å; K28-D31 PolarHBondContact N-OD2 3.32Å; K28-D31 WeakPolarHBondContact O-CB 3.21Å; K28-D31 PolarHBondContact O-N 3.34Å; K28-H101 PolarHBondContact O-CE1 2.89Å; K28-H101 PolarHBondContact O-NE2 3.21Å
29A83.7Confident89.8Confident19 Ų1964.4 Ų64.416%0.15734%0.335CS..THydrogen-bonded Turntrans-56.1-29177.200000114.3P100 H101A29-P100 HydrophobicContact CB-CB 3.64Å; A29-P100 HydrophobicContact CB-CG 3.68Å; A29-H101 PolarHBondContact O-CE1 2.81Å; A29-H101 VanDerWaalsContact O-CE1 3.29Å
30E83.5Confident89.7Confident134 Ų13463.2 Ų63.263%0.62633%0.328SS*.THydrogen-bonded Turntrans-85.5-16.3179.3-55.474-148.400113.5K28 R93K28-E30 PolarHBondContact O-N 3.1Å; K28-E30 VanDerWaalsContact O-N 3.12Å; E30-R93 IonicContact OE1-NH1 3.83Å
31D89.7Confident89.5Confident43 Ų4365.9 Ų65.923%0.2334%0.342CS..SBendtrans-70.2137-173.2-70.6-27000111.1K28 I33 H44 H101K28-D31 PolarHBondContact N-OD2 3.32Å; K28-D31 WeakPolarHBondContact O-CB 3.21Å; K28-D31 PolarHBondContact O-N 3.34Å; D31-I33 PolarHBondContact O-N 3.43Å; D31-H44 IonicContact OD2-CD2 3.94Å; D31-H44 PolarHBondContact OD2-CD2 3.23Å; D31-H44 IonicContact OD2-NE2 3.02Å; D31-H44 PolarHBondContact OD2-NE2 3.42Å; D31-H101 PolarHBondContact O-CE1 3.22Å; D31-H101 PolarHBondContact O-ND1 3.39Å
32P92.2Very high89.5Confident73 Ų7359.7 Ų59.747%0.47432%0.32SS..  trans-65.2122.3166.7-20.532.7000109.9F45 A80P32-F45 HydrophobicContact CB-CB 4.08Å; P32-F45 VanDerWaalsContact O-CB 3.28Å; P32-F45 WeakPolarHBondContact O-CB 3.23Å; P32-F45 PolarHBondContact O-N 2.79Å; P32-A80 HydrophobicContact CB-CB 4.17Å
33I93.7Very high89.6Confident4 Ų457.1 Ų57.12%0.02131%0.307CS..EExtended strand (participates in β ladder)trans-110.3160.7-177.965.6153.2000113.2V27 D31 I42 F43 A80 F83 H101V27-I33 HydrophobicContact CG1-CG2 3.38Å; D31-I33 PolarHBondContact O-N 3.43Å; I33-I42 HydrophobicContact CB-CG2 3.89Å; I33-I42 HydrophobicContact CD1-CG2 3.7Å; I33-I42 HydrophobicContact CG1-CG2 4.43Å; I33-I42 HydrophobicContact CG2-CG2 3.9Å; I33-F43 CarbonylContact C-O 3.54Å; I33-F43 VanDerWaalsContact CA-O 3.31Å; I33-F43 WeakPolarHBondContact CA-O 3.38Å; I33-A80 WeakPolarHBondContact O-CA 3.26Å; I33-F83 HydrophobicContact CD1-CD1 4.32Å; I33-F83 HydrophobicContact CD1-CE1 3.51Å; I33-F83 HydrophobicContact CD1-CZ 3.79Å; I33-H101 HydrophobicContact CD1-CB 3.41Å; I33-H101 VanDerWaalsContact CD1-CB 3.41Å; I33-H101 HydrophobicContact CG1-CB 3.75Å
34W93.5Very high89.6Confident34 Ų3456 Ų5613%0.12930%0.296CS..EExtended strand (participates in β ladder)trans-128.4135.4158.7178.787.2000109.3C36 F43 F45 V48 I73 L78W34-C36 HydrophobicContact CH2-CB 3.64Å; W34-C36 HydrophobicContact CZ2-CB 4.49Å; W34-C36 HydrophobicContact CZ3-CB 3.73Å; W34-F43 AromaticContact CE3-CD2 3.85Å; W34-F43 HydrophobicContact CE3-CD2 3.85Å; W34-F43 HydrophobicContact CE3-CE2 4.37Å; W34-F43 HydrophobicContact CZ3-CD2 4Å; W34-F43 HydrophobicContact CZ3-CE2 4.05Å; W34-F43 PolarHBondContact N-O 3.13Å; W34-F43 PolarHBondContact O-N 2.69Å; W34-F45 HydrophobicContact CB-CD2 4.31Å; W34-V48 HydrophobicContact CB-CG2 4.4Å; W34-V48 HydrophobicContact CD2-CG1 4.06Å; W34-V48 HydrophobicContact CD2-CG2 4.42Å; W34-V48 HydrophobicContact CE3-CB 4.36Å; W34-V48 HydrophobicContact CE3-CG1 3.87Å; W34-V48 HydrophobicContact CE3-CG2 3.77Å; W34-V48 HydrophobicContact CG-CG1 4.49Å; W34-V48 HydrophobicContact CZ3-CG1 4.22Å; W34-V48 HydrophobicContact CZ3-CG2 4.42Å; W34-I73 HydrophobicContact CH2-CD1 3.38Å; W34-I73 HydrophobicContact CH2-CG1 3.81Å; W34-I73 HydrophobicContact CZ2-CD1 3.88Å; W34-I73 HydrophobicContact CZ2-CG1 3.99Å; W34-I73 HydrophobicContact CZ2-CG2 4.2Å; W34-I73 HydrophobicContact CZ3-CD1 4.05Å; W34-L78 HydrophobicContact CD2-CD1 4.15Å; W34-L78 HydrophobicContact CG-CD1 4.06Å; W34-L78 HydrophobicContact CZ2-CD1 4.39Å
35S90.7Very high89.8Confident29 Ų2952.5 Ų52.520%0.20328%0.276CS..EExtended strand (participates in β ladder)trans-115.7133.9175.5-178.90000110S37 F40 N41S35-S37 PolarHBondContact O-N 2.9Å; S35-F40 PolarHBondContact OG-O 3.25Å; S35-N41 WeakPolarHBondContact CA-O 3.48Å
36C89.6Confident89.8Confident3 Ų349.7 Ų49.72%0.0228%0.275CS..  trans-71.3129.8177.8177.80000110.9W34 L38 C39 F40 N41 C66 C69W34-C36 HydrophobicContact CH2-CB 3.64Å; W34-C36 HydrophobicContact CZ2-CB 4.49Å; W34-C36 HydrophobicContact CZ3-CB 3.73Å; C36-L38 PolarHBondContact O-N 2.55Å; C36-C39 VanDerWaalsContact CB-SG 3.51Å; C36-C39 VanDerWaalsContact SG-SG 3.62Å; C36-F40 WeakPolarHBondContact O-CA 3.36Å; C36-F40 PolarHBondContact O-N 3.08Å; C36-N41 PolarHBondContact N-O 2.83Å; C36-N41 VanDerWaalsContact N-O 3.07Å; C36-C66 VanDerWaalsContact SG-SG 3.67Å; C36-C69 VanDerWaalsContact SG-SG 3.65Å
37S82.5Confident90Very high95 Ų9547.3 Ų47.366%0.66427%0.265SS*.THydrogen-bonded Turntrans-66.3-17.5-179.655.10000115.2S35 F40S35-S37 PolarHBondContact O-N 2.9Å; S37-F40 WeakPolarHBondContact O-CE1 3.26Å; S37-F40 VanDerWaalsContact O-CZ 3.31Å; S37-F40 WeakPolarHBondContact O-CZ 3.37Å
38L82.1Confident90Very high123 Ų12347.2 Ų47.264%0.64426%0.264SS*.THydrogen-bonded Turntrans-100.2-50.1179.6-62-170.9000113C36 F40 A71C36-L38 PolarHBondContact O-N 2.55Å; L38-F40 WeakPolarHBondContact O-CD2 3.32Å; L38-F40 VanDerWaalsContact O-CE2 3.23Å; L38-F40 WeakPolarHBondContact O-CE2 3.26Å; L38-A71 HydrophobicContact CB-CB 4.5Å; L38-A71 HydrophobicContact CD1-CB 3.59Å; L38-A71 HydrophobicContact CG-CB 4.27Å
39C86.4Confident90.2Very high35 Ų3547.7 Ų47.724%0.23627%0.267CS..THydrogen-bonded Turntrans-97.9-7.5-177.8720000114.2C36 N41 C69C36-C39 VanDerWaalsContact CB-SG 3.51Å; C36-C39 VanDerWaalsContact SG-SG 3.62Å; C39-N41 PolarHBondContact O-N 3.2Å; C39-N41 PolarHBondContact O-ND2 2.89Å; C39-N41 PolarHBondContact SG-ND2 2.91Å; C39-C69 HydrophobicContact CB-CB 3.72Å
40F88.6Confident90.5Very high64 Ų6453.3 Ų53.328%0.28129%0.289SS..  trans58.42.9178.5-49.4-77.4000116.7S35 C36 S37 L38 G123S35-F40 PolarHBondContact OG-O 3.25Å; C36-F40 WeakPolarHBondContact O-CA 3.36Å; C36-F40 PolarHBondContact O-N 3.08Å; S37-F40 WeakPolarHBondContact O-CE1 3.26Å; S37-F40 VanDerWaalsContact O-CZ 3.31Å; S37-F40 WeakPolarHBondContact O-CZ 3.37Å; L38-F40 WeakPolarHBondContact O-CD2 3.32Å; L38-F40 VanDerWaalsContact O-CE2 3.23Å; L38-F40 WeakPolarHBondContact O-CE2 3.26Å; F40-G123 VanDerWaalsContact CD1-C 3.46Å
41N90Very high90.8Very high55 Ų5551.1 Ų51.129%0.29428%0.275SS..  trans-55.3140168.9-76.2-80.7000110.7S35 C36 C39 F43S35-N41 WeakPolarHBondContact CA-O 3.48Å; C36-N41 PolarHBondContact N-O 2.83Å; C36-N41 VanDerWaalsContact N-O 3.07Å; C39-N41 PolarHBondContact O-N 3.2Å; C39-N41 PolarHBondContact O-ND2 2.89Å; C39-N41 PolarHBondContact SG-ND2 2.91Å; N41-F43 HydrophobicContact CB-CE2 3.64Å; N41-F43 HydrophobicContact CB-CZ 3.81Å; N41-F43 WeakPolarHBondContact O-CE2 2.99Å
42I92.4Very high90.6Very high7 Ų749.9 Ų49.94%0.03627%0.269CS..EExtended strand (participates in β ladder)trans-107.7137.6-176-56.5172.1000107.9I13 L18 V27 I33 F83I13-I42 HydrophobicContact CD1-CD1 3.76Å; I13-I42 HydrophobicContact CG1-CD1 4.33Å; L18-I42 HydrophobicContact CD2-CB 3.7Å; L18-I42 HydrophobicContact CD2-CD1 3.53Å; L18-I42 HydrophobicContact CD2-CG1 4.06Å; L18-I42 HydrophobicContact CD2-CG2 4.1Å; V27-I42 HydrophobicContact CG1-CG2 4.19Å; I33-I42 HydrophobicContact CB-CG2 3.89Å; I33-I42 HydrophobicContact CD1-CG2 3.7Å; I33-I42 HydrophobicContact CG1-CG2 4.43Å; I33-I42 HydrophobicContact CG2-CG2 3.9Å; I42-F83 HydrophobicContact CD1-CE1 3.48Å; I42-F83 VanDerWaalsContact CD1-CE1 3.48Å; I42-F83 HydrophobicContact CD1-CZ 3.74Å; I42-F83 HydrophobicContact CG1-CE1 3.96Å
43F94.2Very high90.1Very high0 Ų050.3 Ų50.30%027%0.274CS..EExtended strand (participates in β ladder)trans-136.9155.6-179.4-54.1-96.5000109.3R21 I22 I33 W34 N41 F45 V48 P67 T68R21-F43 HydrophobicContact CB-CE1 3.95Å; I22-F43 HydrophobicContact CD1-CD1 3.86Å; I22-F43 HydrophobicContact CD1-CE1 4.46Å; I22-F43 HydrophobicContact CD1-CG 4.46Å; I22-F43 HydrophobicContact CG1-CD1 3.89Å; I22-F43 HydrophobicContact CG1-CE1 4.23Å; I33-F43 CarbonylContact C-O 3.54Å; I33-F43 VanDerWaalsContact CA-O 3.31Å; I33-F43 WeakPolarHBondContact CA-O 3.38Å; W34-F43 AromaticContact CE3-CD2 3.85Å; W34-F43 HydrophobicContact CE3-CD2 3.85Å; W34-F43 HydrophobicContact CE3-CE2 4.37Å; W34-F43 HydrophobicContact CZ3-CD2 4Å; W34-F43 HydrophobicContact CZ3-CE2 4.05Å; W34-F43 PolarHBondContact N-O 3.13Å; W34-F43 PolarHBondContact O-N 2.69Å; N41-F43 HydrophobicContact CB-CE2 3.64Å; N41-F43 HydrophobicContact CB-CZ 3.81Å; N41-F43 WeakPolarHBondContact O-CE2 2.99Å; F43-F45 PolarHBondContact O-N 3.12Å; F43-V48 HydrophobicContact CB-CG2 3.33Å; F43-V48 HydrophobicContact CD1-CG2 4.49Å; F43-V48 HydrophobicContact CD2-CG2 4.13Å; F43-V48 HydrophobicContact CG-CG2 3.78Å; F43-P67 HydrophobicContact CD1-CG 4.47Å; F43-P67 HydrophobicContact CE1-CB 3.91Å; F43-P67 HydrophobicContact CE1-CG 3.9Å; F43-P67 HydrophobicContact CZ-CB 4.16Å; F43-P67 HydrophobicContact CZ-CG 4.1Å; F43-T68 WeakPolarHBondContact CZ-OG1 3.18Å
44H94.8Very high89.3Confident26 Ų2653.3 Ų53.312%0.1230%0.295CS..EExtended strand (participates in β ladder)trans-58133.1163.5-60.1108.1000109.4C20 C23 I26 D31 A46 C47 V48C20-H44 VanDerWaalsContact CB-ND1 3.26Å; C20-H44 WeakPolarHBondContact CB-ND1 3.41Å; C23-H44 PolarHBondContact SG-ND1 3.18Å; I26-H44 PolarHBondContact O-NE2 3.47Å; D31-H44 IonicContact OD2-CD2 3.94Å; D31-H44 PolarHBondContact OD2-CD2 3.23Å; D31-H44 IonicContact OD2-NE2 3.02Å; D31-H44 PolarHBondContact OD2-NE2 3.42Å; H44-A46 PolarHBondContact O-N 3.48Å; H44-C47 HydrophobicContact CB-CB 4.02Å; H44-C47 WeakPolarHBondContact O-CB 3.2Å; H44-C47 PolarHBondContact O-N 2.96Å; H44-C47 VanDerWaalsContact O-N 3.07Å; H44-V48 PolarHBondContact O-N 2.86Å; H44-V48 VanDerWaalsContact O-N 3.13Å
45F94.8Very high87.8Confident43 Ų4352.9 Ų52.919%0.18930%0.298CS..Hα-helixtrans-57.1-40.5177.9175.6-110000111.4P32 W34 F43 C47 V48 K49 L78 K79 A80P32-F45 HydrophobicContact CB-CB 4.08Å; P32-F45 VanDerWaalsContact O-CB 3.28Å; P32-F45 WeakPolarHBondContact O-CB 3.23Å; P32-F45 PolarHBondContact O-N 2.79Å; W34-F45 HydrophobicContact CB-CD2 4.31Å; F43-F45 PolarHBondContact O-N 3.12Å; F45-C47 VanDerWaalsContact C-N 3.34Å; F45-C47 PolarHBondContact O-N 3.02Å; F45-V48 PolarHBondContact O-N 3.29Å; F45-K49 HydrophobicContact CE1-CD 4.26Å; F45-K49 HydrophobicContact CZ-CD 4.46Å; F45-K49 VanDerWaalsContact O-CB 3.32Å; F45-K49 WeakPolarHBondContact O-CB 3.22Å; F45-K49 PolarHBondContact O-N 3.41Å; F45-L78 HydrophobicContact CE2-CD2 4.32Å; F45-L78 HydrophobicContact CE2-CG 4.04Å; F45-K79 VanDerWaalsContact CE2-C 3.42Å; F45-A80 HydrophobicContact CB-CB 4.06Å; F45-A80 HydrophobicContact CD1-CB 4.18Å; F45-A80 HydrophobicContact CD2-CB 3.86Å; F45-A80 HydrophobicContact CE2-CB 4.36Å; F45-A80 VanDerWaalsContact CE2-N 3.32Å; F45-A80 HydrophobicContact CG-CB 3.76Å
46A93.7Very high85.9Confident71 Ų7157.3 Ų57.359%0.58732%0.323SS*.Hα-helixtrans-59.7-42.5176.100000112.4H44 K49 H50H44-A46 PolarHBondContact O-N 3.48Å; A46-K49 PolarHBondContact O-N 3.2Å; A46-H50 PolarHBondContact O-N 2.87Å
47C95.3Very high84.2Confident25 Ų2566.7 Ų66.717%0.16937%0.366CS..Hα-helixtrans-63.7-44178.4-68.10000111.5I22 H44 F45 H50 W51I22-C47 HydrophobicContact CB-CB 3.9Å; I22-C47 HydrophobicContact CD1-CB 3.7Å; I22-C47 HydrophobicContact CG1-CB 4.41Å; I22-C47 HydrophobicContact CG2-CB 3.92Å; H44-C47 HydrophobicContact CB-CB 4.02Å; H44-C47 WeakPolarHBondContact O-CB 3.2Å; H44-C47 PolarHBondContact O-N 2.96Å; H44-C47 VanDerWaalsContact O-N 3.07Å; F45-C47 VanDerWaalsContact C-N 3.34Å; F45-C47 PolarHBondContact O-N 3.02Å; C47-H50 PolarHBondContact O-N 3.43Å; C47-W51 WeakPolarHBondContact O-CB 3.3Å; C47-W51 PolarHBondContact O-N 3.33Å
48V92.3Very high82.7Confident0 Ų066.1 Ų66.10%035%0.353CS..Hα-helixtrans-70.7-37.5178.2-178.10000111.6I22 W34 F43 H44 F45 H50 W51 T52 I73 L78I22-V48 HydrophobicContact CD1-CG2 3.93Å; W34-V48 HydrophobicContact CB-CG2 4.4Å; W34-V48 HydrophobicContact CD2-CG1 4.06Å; W34-V48 HydrophobicContact CD2-CG2 4.42Å; W34-V48 HydrophobicContact CE3-CB 4.36Å; W34-V48 HydrophobicContact CE3-CG1 3.87Å; W34-V48 HydrophobicContact CE3-CG2 3.77Å; W34-V48 HydrophobicContact CG-CG1 4.49Å; W34-V48 HydrophobicContact CZ3-CG1 4.22Å; W34-V48 HydrophobicContact CZ3-CG2 4.42Å; F43-V48 HydrophobicContact CB-CG2 3.33Å; F43-V48 HydrophobicContact CD1-CG2 4.49Å; F43-V48 HydrophobicContact CD2-CG2 4.13Å; F43-V48 HydrophobicContact CG-CG2 3.78Å; H44-V48 PolarHBondContact O-N 2.86Å; H44-V48 VanDerWaalsContact O-N 3.13Å; F45-V48 PolarHBondContact O-N 3.29Å; V48-H50 VanDerWaalsContact C-N 3.33Å; V48-H50 PolarHBondContact O-N 3.25Å; V48-W51 WeakPolarHBondContact O-CB 3.33Å; V48-W51 PolarHBondContact O-N 3.24Å; V48-T52 HydrophobicContact CG1-CG2 4.26Å; V48-T52 WeakPolarHBondContact O-CG2 3.1Å; V48-T52 PolarHBondContact O-N 2.78Å; V48-T52 PolarHBondContact O-OG1 3.39Å; V48-I73 HydrophobicContact CG1-CD1 4.48Å; V48-L78 HydrophobicContact CG1-CD1 3.78Å; V48-L78 HydrophobicContact CG1-CD2 4.04Å
49K91.1Very high81.5Confident119 Ų11966 Ų6652%0.51737%0.37SS..Hα-helixtrans-61.6-42.7174.8-172.3177.7-179.7-179.70111.4F45 A46 T52 S53 L78F45-K49 HydrophobicContact CE1-CD 4.26Å; F45-K49 HydrophobicContact CZ-CD 4.46Å; F45-K49 VanDerWaalsContact O-CB 3.32Å; F45-K49 WeakPolarHBondContact O-CB 3.22Å; F45-K49 PolarHBondContact O-N 3.41Å; A46-K49 PolarHBondContact O-N 3.2Å; K49-T52 PolarHBondContact O-OG1 3.14Å; K49-S53 WeakPolarHBondContact O-CB 3.32Å; K49-S53 PolarHBondContact O-N 3.18Å; K49-S53 VanDerWaalsContact O-N 3.12Å; K49-S53 PolarHBondContact O-OG 3Å; K49-L78 HydrophobicContact CB-CD2 4.16Å
50H89.9Confident80.5Confident136 Ų13668 Ų6863%0.6338%0.378SS*.Hα-helixtrans-64.8-44.2173.3-167.4-46000111.1A46 C47 V48 T52 S53 S54A46-H50 PolarHBondContact O-N 2.87Å; C47-H50 PolarHBondContact O-N 3.43Å; V48-H50 VanDerWaalsContact C-N 3.33Å; V48-H50 PolarHBondContact O-N 3.25Å; H50-T52 PolarHBondContact O-N 3.32Å; H50-S53 PolarHBondContact O-N 2.85Å; H50-S54 WeakPolarHBondContact O-CB 3.3Å; H50-S54 PolarHBondContact O-N 2.92Å; H50-S54 PolarHBondContact O-OG 2.07Å
51W89.9Confident79.4Confident89 Ų8970.8 Ų70.834%0.33740%0.403SS..Hα-helixtrans-56.9-49.1179.5179.3-94.6000112.7I22 C47 V48 S53 S54 S55 P65 P67I22-W51 HydrophobicContact CD1-CB 4.21Å; C47-W51 WeakPolarHBondContact O-CB 3.3Å; C47-W51 PolarHBondContact O-N 3.33Å; V48-W51 WeakPolarHBondContact O-CB 3.33Å; V48-W51 PolarHBondContact O-N 3.24Å; W51-S53 VanDerWaalsContact C-N 3.34Å; W51-S53 PolarHBondContact O-N 2.95Å; W51-S54 WeakPolarHBondContact CA-OG 3.33Å; W51-S54 PolarHBondContact O-N 3.44Å; W51-S54 PolarHBondContact O-OG 2.94Å; W51-S55 PolarHBondContact O-N 3.19Å; W51-S55 PolarHBondContact O-OG 3.3Å; W51-P65 PolarHBondContact NE1-O 3.24Å; W51-P67 HydrophobicContact CD2-CB 4.49Å; W51-P67 HydrophobicContact CD2-CG 4.04Å; W51-P67 HydrophobicContact CG-CG 4.05Å; W51-P67 HydrophobicContact CZ2-CB 4.29Å
52T84.8Confident78.6Confident16 Ų1670.7 Ų70.710%0.09841%0.406CS..Hα-helixtrans-63.7-37.817753.40000112.2V48 K49 H50 A64 I73 L78V48-T52 HydrophobicContact CG1-CG2 4.26Å; V48-T52 WeakPolarHBondContact O-CG2 3.1Å; V48-T52 PolarHBondContact O-N 2.78Å; V48-T52 PolarHBondContact O-OG1 3.39Å; K49-T52 PolarHBondContact O-OG1 3.14Å; H50-T52 PolarHBondContact O-N 3.32Å; T52-A64 HydrophobicContact CG2-CB 3.6Å; T52-I73 HydrophobicContact CG2-CG2 4.26Å; T52-L78 HydrophobicContact CG2-CD2 4.16Å
53S81.9Confident78Confident82 Ų8272.6 Ų72.657%0.57342%0.418SS*.Hα-helixtrans-72.5-29.4177.2-53.10000113.5K49 H50 W51 V56K49-S53 WeakPolarHBondContact O-CB 3.32Å; K49-S53 PolarHBondContact O-N 3.18Å; K49-S53 VanDerWaalsContact O-N 3.12Å; K49-S53 PolarHBondContact O-OG 3Å; H50-S53 PolarHBondContact O-N 2.85Å; W51-S53 VanDerWaalsContact C-N 3.34Å; W51-S53 PolarHBondContact O-N 2.95Å; S53-V56 WeakPolarHBondContact O-CG2 3.32Å
54S76.4Confident77.5Confident67 Ų6772.8 Ų72.847%0.46942%0.42SS..Hα-helixtrans-86.4-10.5-179.657.60000114.4H50 W51 V56H50-S54 WeakPolarHBondContact O-CB 3.3Å; H50-S54 PolarHBondContact O-N 2.92Å; H50-S54 PolarHBondContact O-OG 2.07Å; W51-S54 WeakPolarHBondContact CA-OG 3.33Å; W51-S54 PolarHBondContact O-N 3.44Å; W51-S54 PolarHBondContact O-OG 2.94Å; S54-V56 PolarHBondContact O-N 2.84Å
55S62.2Low77.2Confident26 Ų2672.7 Ų72.718%0.18242%0.421CS..  trans-80.554.4-178.9-620000111.2W51 E57W51-S55 PolarHBondContact O-N 3.19Å; W51-S55 PolarHBondContact O-OG 3.3Å; S55-E57 VanDerWaalsContact C-N 3.31Å; S55-E57 PolarHBondContact O-N 3.47Å
56V51.5Low77Confident121 Ų12170.7 Ų70.773%0.73341%0.413SS*.THydrogen-bonded Turntrans-79.4-8.7-170.5-1740000113.3S53 S54 Q58S53-V56 WeakPolarHBondContact O-CG2 3.32Å; S54-V56 PolarHBondContact O-N 2.84Å; V56-Q58 PolarHBondContact O-N 3.04Å
57E53.1Low76.8Confident200 Ų20069 Ų6994%0.93540%0.396SS*.THydrogen-bonded Turntrans-93.725-179.5-64.2-165.7165.600114.7S55S55-E57 VanDerWaalsContact C-N 3.31Å; S55-E57 PolarHBondContact O-N 3.47Å
58Q52.2Low76.5Confident84 Ų8471.2 Ų71.239%0.39341%0.409SS..SBendtrans-108.8150.8-179.4-62.3-169.63.200113V56 D60 V63 P65V56-Q58 PolarHBondContact O-N 3.04Å; Q58-D60 PolarHBondContact O-N 3.11Å; Q58-D60 VanDerWaalsContact O-N 3.08Å; Q58-V63 PolarHBondContact OE1-O 2.86Å; Q58-P65 VanDerWaalsContact NE2-CD 3.3Å; Q58-P65 VanDerWaalsContact NE2-CG 3.31Å
59A56.3Low76.4Confident119 Ų11973.7 Ų73.798%0.98343%0.425SS*.SBendtrans-60.4-20.8-17200000114.4
60D65.2Low76.3Confident79 Ų7975.6 Ų75.642%0.42244%0.436SS..  trans-133.2111.2175.9-174.5-12.3000109.7Q58 S62 V63Q58-D60 PolarHBondContact O-N 3.11Å; Q58-D60 VanDerWaalsContact O-N 3.08Å; D60-S62 PolarHBondContact O-N 3.08Å; D60-S62 VanDerWaalsContact O-N 3.11Å; D60-S62 WeakPolarHBondContact OD1-CB 3.34Å; D60-S62 PolarHBondContact OD1-N 3.49Å; D60-S62 PolarHBondContact OD1-OG 3.04Å; D60-S62 PolarHBondContact OD2-OG 2.09Å; D60-S62 VanDerWaalsContact OD2-OG 3.1Å; D60-V63 PolarHBondContact O-N 3.35Å
61P65Low76Confident122 Ų12270 Ų7079%0.79241%0.413SS*.THydrogen-bonded Turntrans-60.7-17.9178.9-20.930.9000114.3V63P61-V63 VanDerWaalsContact C-N 3.33Å
62S73Confident75.6Confident53 Ų5370.5 Ų70.537%0.37143%0.43SS..THydrogen-bonded Turntrans-80.7-14.3-179.570.50000113.4D60 A75D60-S62 PolarHBondContact O-N 3.08Å; D60-S62 VanDerWaalsContact O-N 3.11Å; D60-S62 WeakPolarHBondContact OD1-CB 3.34Å; D60-S62 PolarHBondContact OD1-N 3.49Å; D60-S62 PolarHBondContact OD1-OG 3.04Å; D60-S62 PolarHBondContact OD2-OG 2.09Å; D60-S62 VanDerWaalsContact OD2-OG 3.1Å; S62-A75 PolarHBondContact O-N 3Å
63V80.8Confident75.6Confident47 Ų4770.2 Ų70.229%0.28543%0.428SS..EExtended strand (participates in β ladder)trans-122.5124.4-175.6-175.20000110.8Q58 D60 P61 I73Q58-V63 PolarHBondContact OE1-O 2.86Å; D60-V63 PolarHBondContact O-N 3.35Å; P61-V63 VanDerWaalsContact C-N 3.33Å; V63-I73 CarbonylContact C-O 3.54Å; V63-I73 WeakPolarHBondContact CA-O 3.17Å
64A84.2Confident75.7Confident4 Ų469.3 Ų69.33%0.03342%0.417CS..EExtended strand (participates in β ladder)trans-119.6152.2177.300000111.5T52 I73T52-A64 HydrophobicContact CG2-CB 3.6Å; A64-I73 PolarHBondContact N-O 3.25Å; A64-I73 WeakPolarHBondContact O-CA 3.22Å; A64-I73 VanDerWaalsContact O-CB 3.22Å; A64-I73 WeakPolarHBondContact O-CB 3.36Å; A64-I73 PolarHBondContact O-N 3.46Å
65P88.5Confident75.9Confident23 Ų2368 Ų6815%0.14941%0.41CS..EExtended strand (participates in β ladder)trans-86.1143.9-176.436.1-34.6000110.7W51 Q58 Q70 A71W51-P65 PolarHBondContact NE1-O 3.24Å; Q58-P65 VanDerWaalsContact NE2-CD 3.3Å; Q58-P65 VanDerWaalsContact NE2-CG 3.31Å; P65-Q70 HydrophobicContact CB-CB 4.41Å; P65-A71 CarbonylContact C-O 3.58Å; P65-A71 WeakPolarHBondContact CA-O 3.46Å
66C90Very high76.7Confident1 Ų171.5 Ų71.51%0.00744%0.435CS..  trans-59.5131.3168.8175.30000110.9C36 T68 Q70 A71 I73C36-C66 VanDerWaalsContact SG-SG 3.67Å; C66-T68 PolarHBondContact O-N 3.05Å; C66-Q70 VanDerWaalsContact O-CA 3.26Å; C66-Q70 WeakPolarHBondContact O-CA 3.44Å; C66-Q70 PolarHBondContact O-N 3.1Å; C66-A71 HydrophobicContact CB-CB 4.14Å; C66-A71 PolarHBondContact N-O 3.38Å; C66-I73 HydrophobicContact CB-CD1 4.13Å; C66-I73 HydrophobicContact CB-CG1 4.43Å
67P89.2Confident78.1Confident37 Ų3769.5 Ų69.524%0.2443%0.426CS..THydrogen-bonded Turntrans-55-28.3-178.5-22.827.1000114.4I22 F43 W51I22-P67 HydrophobicContact CD1-CG 3.79Å; I22-P67 HydrophobicContact CG1-CB 4.21Å; I22-P67 HydrophobicContact CG1-CG 3.96Å; F43-P67 HydrophobicContact CD1-CG 4.47Å; F43-P67 HydrophobicContact CE1-CB 3.91Å; F43-P67 HydrophobicContact CE1-CG 3.9Å; F43-P67 HydrophobicContact CZ-CB 4.16Å; F43-P67 HydrophobicContact CZ-CG 4.1Å; W51-P67 HydrophobicContact CD2-CB 4.49Å; W51-P67 HydrophobicContact CD2-CG 4.04Å; W51-P67 HydrophobicContact CG-CG 4.05Å; W51-P67 HydrophobicContact CZ2-CB 4.29Å
68T90Very high79.7Confident70 Ų7060.9 Ų60.943%0.42939%0.386SS..THydrogen-bonded Turntrans-100.5-51.9-178-49.40000112.9F43 C66F43-T68 WeakPolarHBondContact CZ-OG1 3.18Å; C66-T68 PolarHBondContact O-N 3.05Å
69C89.5Confident81.4Confident52 Ų5261.3 Ų61.335%0.35139%0.387SS..THydrogen-bonded Turntrans-104.9-1.8-172.467.80000115C36 C39 A71C36-C69 VanDerWaalsContact SG-SG 3.65Å; C39-C69 HydrophobicContact CB-CB 3.72Å; C69-A71 PolarHBondContact O-N 2.74Å; C69-A71 VanDerWaalsContact O-N 3.08Å; C69-A71 VanDerWaalsContact SG-CB 3.54Å
70Q88.7Confident83.1Confident160 Ų16056.3 Ų56.375%0.74835%0.345SS*.  trans59.514-177.8-55.4-172.2-12.100115.7P65 C66P65-Q70 HydrophobicContact CB-CB 4.41Å; C66-Q70 VanDerWaalsContact O-CA 3.26Å; C66-Q70 WeakPolarHBondContact O-CA 3.44Å; C66-Q70 PolarHBondContact O-N 3.1Å
71A83.4Confident84.3Confident18 Ų1855.8 Ų55.815%0.14934%0.339CS..  trans-56.9139.8170.600000111.3L38 P65 C66 C69 I73L38-A71 HydrophobicContact CB-CB 4.5Å; L38-A71 HydrophobicContact CD1-CB 3.59Å; L38-A71 HydrophobicContact CG-CB 4.27Å; P65-A71 CarbonylContact C-O 3.58Å; P65-A71 WeakPolarHBondContact CA-O 3.46Å; C66-A71 HydrophobicContact CB-CB 4.14Å; C66-A71 PolarHBondContact N-O 3.38Å; C69-A71 PolarHBondContact O-N 2.74Å; C69-A71 VanDerWaalsContact O-N 3.08Å; C69-A71 VanDerWaalsContact SG-CB 3.54Å; A71-I73 PolarHBondContact O-N 3.48Å
72S82.7Confident85.6Confident99 Ų9950.3 Ų50.369%0.69230%0.304SS*.EExtended strand (participates in β ladder)trans-62.9121.117550.50000111.3
73I84.8Confident86.4Confident11 Ų1149.3 Ų49.36%0.05629%0.293CS..EExtended strand (participates in β ladder)trans-105.5118.1173.9-56.7172.3000106.9W34 V48 T52 V63 A64 C66 A71 A75 L78W34-I73 HydrophobicContact CH2-CD1 3.38Å; W34-I73 HydrophobicContact CH2-CG1 3.81Å; W34-I73 HydrophobicContact CZ2-CD1 3.88Å; W34-I73 HydrophobicContact CZ2-CG1 3.99Å; W34-I73 HydrophobicContact CZ2-CG2 4.2Å; W34-I73 HydrophobicContact CZ3-CD1 4.05Å; V48-I73 HydrophobicContact CG1-CD1 4.48Å; T52-I73 HydrophobicContact CG2-CG2 4.26Å; V63-I73 CarbonylContact C-O 3.54Å; V63-I73 WeakPolarHBondContact CA-O 3.17Å; A64-I73 PolarHBondContact N-O 3.25Å; A64-I73 WeakPolarHBondContact O-CA 3.22Å; A64-I73 VanDerWaalsContact O-CB 3.22Å; A64-I73 WeakPolarHBondContact O-CB 3.36Å; A64-I73 PolarHBondContact O-N 3.46Å; C66-I73 HydrophobicContact CB-CD1 4.13Å; C66-I73 HydrophobicContact CB-CG1 4.43Å; A71-I73 PolarHBondContact O-N 3.48Å; I73-A75 PolarHBondContact O-N 3.17Å; I73-L78 HydrophobicContact CG2-CD1 3.79Å
74D83.5Confident86.7Confident63 Ų6347.4 Ų47.434%0.33728%0.281SS..EExtended strand (participates in β ladder)trans-69.9112.9166.1169.214.8000109.2S76 S77 L78D74-S76 VanDerWaalsContact CG-OG 3.23Å; D74-S76 PolarHBondContact O-N 3.04Å; D74-S76 WeakPolarHBondContact OD1-CB 3.44Å; D74-S76 PolarHBondContact OD1-N 3.45Å; D74-S76 PolarHBondContact OD1-OG 3.12Å; D74-S76 PolarHBondContact OD2-OG 3.29Å; D74-S76 VanDerWaalsContact OD2-OG 3.08Å; D74-S77 PolarHBondContact O-N 2.86Å; D74-S77 VanDerWaalsContact OD2-CB 3.28Å; D74-S77 WeakPolarHBondContact OD2-CB 3.11Å; D74-S77 PolarHBondContact OD2-OG 2.64Å; D74-L78 PolarHBondContact O-N 3.31Å
75A80.6Confident86.8Confident38 Ų3849 Ų4931%0.31430%0.297SS..G310 helixtrans-62.9-29.6-177.900000112.2S62 I73 S77 L78S62-A75 PolarHBondContact O-N 3Å; I73-A75 PolarHBondContact O-N 3.17Å; A75-S77 VanDerWaalsContact C-N 3.33Å; A75-L78 WeakPolarHBondContact O-CB 3.35Å; A75-L78 PolarHBondContact O-N 3.05Å
76S79Confident86.7Confident101 Ų10153.6 Ų53.671%0.70632%0.315SS*.G310 helixtrans-73-27.7178.974.20000112.8D74 L78D74-S76 VanDerWaalsContact CG-OG 3.23Å; D74-S76 PolarHBondContact O-N 3.04Å; D74-S76 WeakPolarHBondContact OD1-CB 3.44Å; D74-S76 PolarHBondContact OD1-N 3.45Å; D74-S76 PolarHBondContact OD1-OG 3.12Å; D74-S76 PolarHBondContact OD2-OG 3.29Å; D74-S76 VanDerWaalsContact OD2-OG 3.08Å; S76-L78 VanDerWaalsContact C-N 3.35Å
77S79.8Confident86.6Confident78 Ų7856.3 Ų56.355%0.54533%0.332SS..G310 helixtrans-88.2-0.3177.2-68.50000113.7D74 A75 K79D74-S77 PolarHBondContact O-N 2.86Å; D74-S77 VanDerWaalsContact OD2-CB 3.28Å; D74-S77 WeakPolarHBondContact OD2-CB 3.11Å; D74-S77 PolarHBondContact OD2-OG 2.64Å; A75-S77 VanDerWaalsContact C-N 3.33Å; S77-K79 PolarHBondContact O-N 3.3Å; S77-K79 VanDerWaalsContact O-N 3.14Å
78L86.9Confident86.6Confident19 Ų1958.5 Ų58.510%0.09934%0.339CS..  trans-73.6105.7-175.2-165.579.2000111.6W34 F45 V48 K49 T52 I73 D74 A75 S76W34-L78 HydrophobicContact CD2-CD1 4.15Å; W34-L78 HydrophobicContact CG-CD1 4.06Å; W34-L78 HydrophobicContact CZ2-CD1 4.39Å; F45-L78 HydrophobicContact CE2-CD2 4.32Å; F45-L78 HydrophobicContact CE2-CG 4.04Å; V48-L78 HydrophobicContact CG1-CD1 3.78Å; V48-L78 HydrophobicContact CG1-CD2 4.04Å; K49-L78 HydrophobicContact CB-CD2 4.16Å; T52-L78 HydrophobicContact CG2-CD2 4.16Å; I73-L78 HydrophobicContact CG2-CD1 3.79Å; D74-L78 PolarHBondContact O-N 3.31Å; A75-L78 WeakPolarHBondContact O-CB 3.35Å; A75-L78 PolarHBondContact O-N 3.05Å; S76-L78 VanDerWaalsContact C-N 3.35Å
79K89Confident86.2Confident94 Ų9457.2 Ų57.241%0.40934%0.335SS..  trans-136.3150.6176.1-61.6-174.2177.5-167.40111.3F45 S77 K81 E88F45-K79 VanDerWaalsContact CE2-C 3.42Å; S77-K79 PolarHBondContact O-N 3.3Å; S77-K79 VanDerWaalsContact O-N 3.14Å; K79-K81 HydrophobicContact CB-CD 4.44Å; K79-K81 HydrophobicContact CB-CG 4.01Å; K79-K81 PolarHBondContact O-N 2.86Å; K79-E88 VanDerWaalsContact CD-CD 3.48Å; K79-E88 WeakPolarHBondContact CD-OE1 3.27Å; K79-E88 WeakPolarHBondContact CD-OE2 3.47Å; K79-E88 IonicContact NZ-OE1 2.85Å; K79-E88 PolarHBondContact NZ-OE1 2.8Å; K79-E88 IonicContact NZ-OE2 3.05Å; K79-E88 PolarHBondContact NZ-OE2 3.4Å
80A91.8Very high85.8Confident13 Ų1360.1 Ų60.111%0.10735%0.353CS..  trans-74.8110.6170.600000109P32 I33 F45 E88 A89P32-A80 HydrophobicContact CB-CB 4.17Å; I33-A80 WeakPolarHBondContact O-CA 3.26Å; F45-A80 HydrophobicContact CB-CB 4.06Å; F45-A80 HydrophobicContact CD1-CB 4.18Å; F45-A80 HydrophobicContact CD2-CB 3.86Å; F45-A80 HydrophobicContact CE2-CB 4.36Å; F45-A80 VanDerWaalsContact CE2-N 3.32Å; F45-A80 HydrophobicContact CG-CB 3.76Å; A80-E88 CarbonylContact O-C 3.57Å; A80-E88 WeakPolarHBondContact O-CA 3.47Å; A80-A89 HydrophobicContact CB-CB 3.8Å; A80-A89 PolarHBondContact O-N 3.32Å
81K91Very high85.5Confident69 Ų6954.2 Ų54.230%0.333%0.326SS..BIsolated β-bridgetrans-134.4165.2-178.1-48-163.9-173.9-164.80110.9K79 G85 V87 E88K79-K81 HydrophobicContact CB-CD 4.44Å; K79-K81 HydrophobicContact CB-CG 4.01Å; K79-K81 PolarHBondContact O-N 2.86Å; K81-G85 WeakPolarHBondContact CD-O 3.15Å; K81-V87 CarbonylContact C-O 3.33Å; K81-V87 VanDerWaalsContact CA-O 3.26Å; K81-V87 WeakPolarHBondContact CA-O 3.33Å; K81-E88 HydrophobicContact CD-CG 4.05Å; K81-E88 WeakPolarHBondContact CE-OE1 3.41Å; K81-E88 HydrophobicContact CG-CG 4.01Å; K81-E88 IonicContact NZ-OE1 2.77Å; K81-E88 PolarHBondContact NZ-OE1 2.91Å
82C91.4Very high85.1Confident7 Ų760.8 Ų60.85%0.04736%0.358CS..  trans-55.2163.1168.665.50000110.9C84 G85 K86 V87 I91 H101 C103C82-C84 WeakPolarHBondContact CB-SG 3.5Å; C82-C84 PolarHBondContact O-N 2.95Å; C82-C84 VanDerWaalsContact SG-CA 3.54Å; C82-C84 WeakPolarHBondContact SG-CB 3.48Å; C82-C84 PolarHBondContact SG-N 3.41Å; C82-C84 CovalentContact SG-SG 2.09Å; C82-C84 PolarHBondContact SG-SG 3.01Å; C82-G85 PolarHBondContact O-N 3.43Å; C82-G85 PolarHBondContact SG-N 3.01Å; C82-K86 PolarHBondContact SG-N 3.45Å; C82-V87 PolarHBondContact N-O 2.98Å; C82-V87 PolarHBondContact SG-N 3.02Å; C82-I91 HydrophobicContact CB-CD1 3.91Å; C82-H101 VanDerWaalsContact CA-O 3.3Å; C82-H101 WeakPolarHBondContact CA-O 3.47Å; C82-C103 HydrophobicContact CB-CB 4.01Å
83F90.3Very high84.5Confident32 Ų3261.6 Ų61.614%0.1435%0.346CS..THydrogen-bonded Turntrans-53.4-29.1170.5-57.4-60.9000113.1I13 I33 I42 P100 H101 S102 H121 P122I13-F83 HydrophobicContact CD1-CE2 4.42Å; I13-F83 HydrophobicContact CD1-CZ 3.91Å; I33-F83 HydrophobicContact CD1-CD1 4.32Å; I33-F83 HydrophobicContact CD1-CE1 3.51Å; I33-F83 HydrophobicContact CD1-CZ 3.79Å; I42-F83 HydrophobicContact CD1-CE1 3.48Å; I42-F83 VanDerWaalsContact CD1-CE1 3.48Å; I42-F83 HydrophobicContact CD1-CZ 3.74Å; I42-F83 HydrophobicContact CG1-CE1 3.96Å; F83-P100 WeakPolarHBondContact CE2-O 3.34Å; F83-H101 HydrophobicContact CE2-CB 4.04Å; F83-H101 HydrophobicContact CZ-CB 3.98Å; F83-S102 WeakPolarHBondContact CD2-OG 3.42Å; F83-H121 WeakPolarHBondContact CB-O 3.43Å; F83-P122 HydrophobicContact CD1-CB 4.38Å; F83-P122 HydrophobicContact CD2-CB 4.17Å; F83-P122 HydrophobicContact CE1-CB 4.13Å; F83-P122 HydrophobicContact CE2-CB 3.89Å; F83-P122 HydrophobicContact CE2-CG 4.49Å; F83-P122 HydrophobicContact CG-CB 4.41Å; F83-P122 HydrophobicContact CZ-CB 3.87Å
84C86.9Confident83.7Confident7 Ų767.1 Ų67.15%0.04739%0.386CS..THydrogen-bonded Turntrans-81.2-9176.359.50000116.1C82 K86 C103 C120C82-C84 WeakPolarHBondContact CB-SG 3.5Å; C82-C84 PolarHBondContact O-N 2.95Å; C82-C84 VanDerWaalsContact SG-CA 3.54Å; C82-C84 WeakPolarHBondContact SG-CB 3.48Å; C82-C84 PolarHBondContact SG-N 3.41Å; C82-C84 CovalentContact SG-SG 2.09Å; C82-C84 PolarHBondContact SG-SG 3.01Å; C84-K86 HydrophobicContact CB-CG 4.3Å; C84-K86 PolarHBondContact O-N 3.29Å; C84-K86 VanDerWaalsContact O-N 3.11Å; C84-C103 PolarHBondContact SG-SG 3.47Å; C84-C120 HydrophobicContact CB-CB 4.29Å; C84-C120 PolarHBondContact SG-SG 3.41Å
85G86.7Confident83.3Confident36 Ų3667.9 Ų67.937%0.37139%0.39SS..SBendtrans68.6-7.6-171.800000117.2K81 C82K81-G85 WeakPolarHBondContact CD-O 3.15Å; C82-G85 PolarHBondContact O-N 3.43Å; C82-G85 PolarHBondContact SG-N 3.01Å
86K85.6Confident82.8Confident120 Ų12070.3 Ų70.352%0.52240%0.402SS..SBendtrans-69.1-36.8-175.4-65.6-177.4178.7178.50115.3C82 C84 V106 C107C82-K86 PolarHBondContact SG-N 3.45Å; C84-K86 HydrophobicContact CB-CG 4.3Å; C84-K86 PolarHBondContact O-N 3.29Å; C84-K86 VanDerWaalsContact O-N 3.11Å; K86-V106 PolarHBondContact NZ-O 3.06Å; K86-C107 WeakPolarHBondContact CE-O 3.22Å; K86-C107 PolarHBondContact NZ-O 3.21Å; K86-C107 VanDerWaalsContact NZ-O 3.15Å
87V87.8Confident82.5Confident58 Ų5873.6 Ų73.635%0.35240%0.404SS..SBendtrans-120.6124.8-175-179.30000108.8K81 C82 I91 C103K81-V87 CarbonylContact C-O 3.33Å; K81-V87 VanDerWaalsContact CA-O 3.26Å; K81-V87 WeakPolarHBondContact CA-O 3.33Å; C82-V87 PolarHBondContact N-O 2.98Å; C82-V87 PolarHBondContact SG-N 3.02Å; V87-I91 HydrophobicContact CG1-CG1 4.43Å; V87-C103 HydrophobicContact CB-CB 3.88Å; V87-C103 HydrophobicContact CG2-CB 3.54Å
88E88.8Confident82.5Confident84 Ų8471.7 Ų71.739%0.39339%0.393SS..BIsolated β-bridgetrans-81.4148.6173.5-50.4-164161.100109.6K79 A80 K81K79-E88 VanDerWaalsContact CD-CD 3.48Å; K79-E88 WeakPolarHBondContact CD-OE1 3.27Å; K79-E88 WeakPolarHBondContact CD-OE2 3.47Å; K79-E88 IonicContact NZ-OE1 2.85Å; K79-E88 PolarHBondContact NZ-OE1 2.8Å; K79-E88 IonicContact NZ-OE2 3.05Å; K79-E88 PolarHBondContact NZ-OE2 3.4Å; A80-E88 CarbonylContact O-C 3.57Å; A80-E88 WeakPolarHBondContact O-CA 3.47Å; K81-E88 HydrophobicContact CD-CG 4.05Å; K81-E88 WeakPolarHBondContact CE-OE1 3.41Å; K81-E88 HydrophobicContact CG-CG 4.01Å; K81-E88 IonicContact NZ-OE1 2.77Å; K81-E88 PolarHBondContact NZ-OE1 2.91Å
89A83.2Confident82.4Confident42 Ų4271.9 Ų71.935%0.34740%0.395SS..SBendtrans-62.6146.5-179.600000111.7A80A80-A89 HydrophobicContact CB-CB 3.8Å; A80-A89 PolarHBondContact O-N 3.32Å
90P79.9Confident82.3Confident114 Ų11467.6 Ų67.674%0.7438%0.377SS*.SBendcis-80.4132.18.631.2-34000113.5L92P90-L92 PolarHBondContact O-N 2.88Å
91I82.4Confident82.2Confident35 Ų3567.7 Ų67.718%0.17938%0.375CS..  trans-90.2107.7178.9-56.4170.7000107.9C82 V87 R93 H101 S102C82-I91 HydrophobicContact CB-CD1 3.91Å; V87-I91 HydrophobicContact CG1-CG1 4.43Å; I91-R93 PolarHBondContact O-N 3.42Å; I91-H101 HydrophobicContact CD1-CB 4.49Å; I91-H101 VanDerWaalsContact CD1-O 3.3Å; I91-H101 WeakPolarHBondContact CD1-O 3.36Å; I91-S102 VanDerWaalsContact CG2-O 3.32Å; I91-S102 WeakPolarHBondContact CG2-O 3.34Å
92L75.3Confident82.2Confident157 Ų15765.1 Ų65.182%0.82237%0.365SS*.  trans-74125.1179.7-63.2174.1000110.6P90P90-L92 PolarHBondContact O-N 2.88Å
93R70.6Confident82Confident115 Ų11565.8 Ų65.843%0.43437%0.37SS..  trans-99.7117.5175.738.5-173.3-85.7-110.37.6109.8E30 I91E30-R93 IonicContact OE1-NH1 3.83Å; I91-R93 PolarHBondContact O-N 3.42Å
94S67.3Low81.7Confident128 Ų12866.8 Ų66.890%0.89539%0.39SS*.SBendtrans-78.1-34.7177.845.40000112.8
95D74.7Confident81.7Confident78 Ų7869.6 Ų69.642%0.41741%0.409SS..SBendtrans-113.5126.7175.1-177.8-6.8000109.6K97 A98D95-K97 PolarHBondContact O-N 3.12Å; D95-K97 VanDerWaalsContact O-N 3.15Å; D95-K97 WeakPolarHBondContact OD1-CB 3.14Å; D95-K97 PolarHBondContact OD1-N 3.45Å; D95-A98 HydrophobicContact CB-CB 4.26Å; D95-A98 VanDerWaalsContact O-CB 3.26Å; D95-A98 WeakPolarHBondContact O-CB 3.28Å; D95-A98 PolarHBondContact O-N 2.67Å
96P71.3Confident81.8Confident89 Ų8971.5 Ų71.558%0.57841%0.414SS*.THydrogen-bonded Turntrans-54.5-26.6172-26.234.5000114.7
97K71.4Confident81.8Confident170 Ų17066 Ų6674%0.73939%0.39SS*.THydrogen-bonded Turntrans-83.5-10.3177-62.6178.8179.7176.40113.7D95D95-K97 PolarHBondContact O-N 3.12Å; D95-K97 VanDerWaalsContact O-N 3.15Å; D95-K97 WeakPolarHBondContact OD1-CB 3.14Å; D95-K97 PolarHBondContact OD1-N 3.45Å
98A80.8Confident81.6Confident38 Ų3864 Ų6431%0.31438%0.382SS..SBendtrans-65.1146.6173.600000109.8D95 P100D95-A98 HydrophobicContact CB-CB 4.26Å; D95-A98 VanDerWaalsContact O-CB 3.26Å; D95-A98 WeakPolarHBondContact O-CB 3.28Å; D95-A98 PolarHBondContact O-N 2.67Å; A98-P100 VanDerWaalsContact O-CD 3.27Å; A98-P100 WeakPolarHBondContact O-CD 3.39Å
99V84.9Confident81.1Confident23 Ų2365.3 Ų65.314%0.13939%0.39CS..PPolyproline II helixtrans-59.6121.7179.8-168.80000109.3T10 I13 S102 P122T10-V99 HydrophobicContact CG2-CB 4.26Å; T10-V99 HydrophobicContact CG2-CG1 3.99Å; T10-V99 HydrophobicContact CG2-CG2 3.38Å; I13-V99 HydrophobicContact CD1-CG1 4.48Å; V99-S102 WeakPolarHBondContact O-CB 3.38Å; V99-S102 PolarHBondContact O-N 2.91Å; V99-P122 HydrophobicContact CG1-CG 4.37Å
100P86.9Confident80.7Confident4 Ų464.2 Ų64.23%0.02638%0.384CS..THydrogen-bonded Turntrans-57.1149.2176.9-26.235.6000111.6I13 L14 A29 F83 A98 S102I13-P100 HydrophobicContact CG2-CB 3.67Å; I13-P100 HydrophobicContact CG2-CG 3.7Å; L14-P100 HydrophobicContact CD2-CG 4.2Å; A29-P100 HydrophobicContact CB-CB 3.64Å; A29-P100 HydrophobicContact CB-CG 3.68Å; F83-P100 WeakPolarHBondContact CE2-O 3.34Å; A98-P100 VanDerWaalsContact O-CD 3.27Å; A98-P100 WeakPolarHBondContact O-CD 3.39Å; P100-S102 PolarHBondContact O-N 2.78Å; P100-S102 VanDerWaalsContact O-N 3.11Å
101H90Very high80.2Confident16 Ų1663.5 Ų63.57%0.07437%0.373CS..THydrogen-bonded Turntrans63.35.9-176.2-33.6-73.8000116.1K28 A29 D31 I33 C82 F83 I91K28-H101 PolarHBondContact O-CE1 2.89Å; K28-H101 PolarHBondContact O-NE2 3.21Å; A29-H101 PolarHBondContact O-CE1 2.81Å; A29-H101 VanDerWaalsContact O-CE1 3.29Å; D31-H101 PolarHBondContact O-CE1 3.22Å; D31-H101 PolarHBondContact O-ND1 3.39Å; I33-H101 HydrophobicContact CD1-CB 3.41Å; I33-H101 VanDerWaalsContact CD1-CB 3.41Å; I33-H101 HydrophobicContact CG1-CB 3.75Å; C82-H101 VanDerWaalsContact CA-O 3.3Å; C82-H101 WeakPolarHBondContact CA-O 3.47Å; F83-H101 HydrophobicContact CE2-CB 4.04Å; F83-H101 HydrophobicContact CZ-CB 3.98Å; I91-H101 HydrophobicContact CD1-CB 4.49Å; I91-H101 VanDerWaalsContact CD1-O 3.3Å; I91-H101 WeakPolarHBondContact CD1-O 3.36Å
102S89.4Confident79.4Confident14 Ų1462.8 Ų62.810%0.09837%0.371CS..  trans-92.3140.4168.6-73.50000111.6F83 I91 V99 P100 G104 C120F83-S102 WeakPolarHBondContact CD2-OG 3.42Å; I91-S102 VanDerWaalsContact CG2-O 3.32Å; I91-S102 WeakPolarHBondContact CG2-O 3.34Å; V99-S102 WeakPolarHBondContact O-CB 3.38Å; V99-S102 PolarHBondContact O-N 2.91Å; P100-S102 PolarHBondContact O-N 2.78Å; P100-S102 VanDerWaalsContact O-N 3.11Å; S102-G104 PolarHBondContact O-N 2.7Å; S102-C120 WeakPolarHBondContact CB-O 3.34Å; S102-C120 VanDerWaalsContact OG-C 3.3Å; S102-C120 PolarHBondContact OG-O 2.79Å
103C87.1Confident79Confident22 Ų2258.4 Ų58.415%0.14935%0.35CS..  trans-78.21.1-178.772.30000115.2C82 C84 V87 S105C82-C103 HydrophobicContact CB-CB 4.01Å; C84-C103 PolarHBondContact SG-SG 3.47Å; V87-C103 HydrophobicContact CB-CB 3.88Å; V87-C103 HydrophobicContact CG2-CB 3.54Å; C103-S105 PolarHBondContact O-N 2.94Å
104G85.2Confident79Confident53 Ų5355.7 Ų55.755%0.54634%0.342SS..SBendtrans71.4-14.6-176.600000116.2S102S102-G104 PolarHBondContact O-N 2.7Å
105S87.5Confident79.6Confident66 Ų6656 Ų5646%0.46233%0.333SS..SBendtrans-83.6162.4176.4-60.10000112.2C103 C107 I119 C120C103-S105 PolarHBondContact O-N 2.94Å; S105-C107 PolarHBondContact O-N 3.44Å; S105-I119 CarbonylContact O-C 3.55Å; S105-I119 WeakPolarHBondContact O-CA 3.34Å; S105-C120 PolarHBondContact O-N 3.13Å
106V87.4Confident79.9Confident76 Ų7652.6 Ų52.646%0.46132%0.315SS..BIsolated β-bridgetrans-53132.4171.4177.60000110.3K86 C116 L118K86-V106 PolarHBondContact NZ-O 3.06Å; V106-C116 WeakPolarHBondContact CG1-O 3.08Å; V106-L118 CarbonylContact C-O 3.57Å; V106-L118 WeakPolarHBondContact CA-O 3.5Å
107C86Confident80.5Confident4 Ų453.5 Ų53.53%0.02732%0.321CS..  trans-58.6-56.5-174.8177.80000111.5K86 S105 L109 C116 L118K86-C107 WeakPolarHBondContact CE-O 3.22Å; K86-C107 PolarHBondContact NZ-O 3.21Å; K86-C107 VanDerWaalsContact NZ-O 3.15Å; S105-C107 PolarHBondContact O-N 3.44Å; C107-L109 PolarHBondContact O-N 3.43Å; C107-L109 VanDerWaalsContact O-N 3.1Å; C107-C116 HydrophobicContact CB-CB 3.99Å; C107-L118 WeakPolarHBondContact CB-O 3.31Å; C107-L118 PolarHBondContact N-O 3.07Å
108G83.2Confident81.2Confident17 Ų1748.6 Ų48.618%0.17530%0.303CS..  trans67.3-0.2175.100000116.7L115 C116G108-L115 WeakPolarHBondContact O-CD2 3.33Å; G108-C116 PolarHBondContact N-O 3.4Å
109L79.2Confident81.5Confident110 Ų11051.9 Ų51.958%0.57631%0.314SS*.  trans-73.5-51.6173.9-77.2166.5000111.3C107C107-L109 PolarHBondContact O-N 3.43Å; C107-L109 VanDerWaalsContact O-N 3.1Å
110G73.4Confident81.7Confident20 Ų2050.9 Ų50.921%0.20631%0.308CS..  trans66.1154.2-175.600000113.2
111I70.2Confident81.8Confident99 Ų9951.2 Ų51.251%0.50831%0.309SS..SBendtrans-98-0.6164.356.6164.1000111.7C125I111-C125 HydrophobicContact CG2-CB 4.09Å
112C65Low81.7Confident20 Ų2050.4 Ų50.414%0.13531%0.305CS..SBendtrans-130.3-178.1-175.260.50000110.3H114 C128 C147C112-H114 PolarHBondContact O-N 2.87Å; C112-H114 VanDerWaalsContact O-N 3.17Å; C112-C128 WeakPolarHBondContact CB-SG 3.44Å; C112-C128 WeakPolarHBondContact SG-CB 3.2Å; C112-C128 CovalentContact SG-SG 2.08Å; C112-C128 PolarHBondContact SG-SG 3.07Å; C112-C147 WeakPolarHBondContact CB-SG 3.41Å
113V67.4Low81.6Confident64 Ų6450.3 Ų50.339%0.38831%0.307SS..SBendtrans-64.6-13.5175.1-58.30000113.2V132 H163V113-V132 HydrophobicContact CG2-CG1 4.4Å; V113-V132 HydrophobicContact CG2-CG2 3.82Å; V113-H163 HydrophobicContact CG1-CB 4.34Å
114H71.4Confident81.4Confident59 Ų5951 Ų5127%0.27331%0.311SS..SBendtrans-90.5137.6176.4-50.7125.1000111.4C112 C116 D130 V132C112-H114 PolarHBondContact O-N 2.87Å; C112-H114 VanDerWaalsContact O-N 3.17Å; H114-C116 PolarHBondContact O-N 3.32Å; H114-D130 VanDerWaalsContact CE1-CB 3.44Å; H114-D130 WeakPolarHBondContact CE1-CB 3.26Å; H114-D130 IonicContact CE1-OD2 3.79Å; H114-D130 IonicContact CG-OD2 3.53Å; H114-D130 IonicContact ND1-OD2 3.43Å; H114-V132 WeakPolarHBondContact CE1-CG2 2.95Å
115L79.1Confident81.3Confident134 Ų13449 Ų4970%0.70229%0.289SS*.PPolyproline II helixtrans-64.2129.8173-65160.9000109.5G108 P117G108-L115 WeakPolarHBondContact O-CD2 3.33Å; L115-P117 WeakPolarHBondContact O-CD 3.17Å
116C82.1Confident80.8Confident7 Ų746.5 Ų46.55%0.04727%0.271CS..PPolyproline II helixtrans-62.7121.1177.51800000110.7V106 C107 G108 H114 C125V106-C116 WeakPolarHBondContact CG1-O 3.08Å; C107-C116 HydrophobicContact CB-CB 3.99Å; G108-C116 PolarHBondContact N-O 3.4Å; H114-C116 PolarHBondContact O-N 3.32Å; C116-C125 HydrophobicContact CB-CB 4.18Å
117P83Confident80Confident108 Ų10845 Ų4570%0.70126%0.263SS*.  trans-83-10-175.733.5-36.4000113.7L115L115-P117 WeakPolarHBondContact O-CD 3.17Å
118L86.3Confident79.2Confident66 Ų6645.8 Ų45.835%0.34627%0.268SS..SBendtrans-71.4152178.4-61.5-173.9000111V106 C107 P126V106-L118 CarbonylContact C-O 3.57Å; V106-L118 WeakPolarHBondContact CA-O 3.5Å; C107-L118 WeakPolarHBondContact CB-O 3.31Å; C107-L118 PolarHBondContact N-O 3.07Å; L118-P126 HydrophobicContact CD1-CG 3.38Å; L118-P126 HydrophobicContact CG-CG 4.38Å
119I87.4Confident78.6Confident107 Ų10747.8 Ų47.855%0.54929%0.289SS..BIsolated β-bridgetrans-56.9152.9163.660.7172.2000110S105 H121S105-I119 CarbonylContact O-C 3.55Å; S105-I119 WeakPolarHBondContact O-CA 3.34Å; I119-H121 PolarHBondContact O-CD2 2.9Å; I119-H121 PolarHBondContact O-N 3.22Å
120C88Confident78.1Confident2 Ų246.8 Ų46.81%0.01428%0.284CS..SBendtrans-45.1126.2177.5178.80000110.6C84 S102 S105C84-C120 HydrophobicContact CB-CB 4.29Å; C84-C120 PolarHBondContact SG-SG 3.41Å; S102-C120 WeakPolarHBondContact CB-O 3.34Å; S102-C120 VanDerWaalsContact OG-C 3.3Å; S102-C120 PolarHBondContact OG-O 2.79Å; S105-C120 PolarHBondContact O-N 3.13Å
121H88.7Confident77.6Confident11 Ų1148.8 Ų48.85%0.05130%0.295CS..  trans-139.3154.5-171.265.873.1000109.8V6 F83 I119 S124 C125V6-H121 HydrophobicContact CG1-CB 3.8Å; F83-H121 WeakPolarHBondContact CB-O 3.43Å; I119-H121 PolarHBondContact O-CD2 2.9Å; I119-H121 PolarHBondContact O-N 3.22Å; H121-S124 PolarHBondContact CE1-O 3.29Å; H121-C125 VanDerWaalsContact CE1-CA 3.5Å; H121-C125 WeakPolarHBondContact CE1-CA 3.47Å
122P89Confident77.3Confident0 Ų045.3 Ų45.30%028%0.279CS..SBendtrans-71.6158.3173.429.9-35.2000111.1L9 I13 F83 V99L9-P122 HydrophobicContact CB-CB 4.01Å; L9-P122 HydrophobicContact CB-CG 3.82Å; L9-P122 HydrophobicContact CD1-CB 4.34Å; I13-P122 HydrophobicContact CD1-CB 4Å; I13-P122 HydrophobicContact CD1-CG 4.09Å; F83-P122 HydrophobicContact CD1-CB 4.38Å; F83-P122 HydrophobicContact CD2-CB 4.17Å; F83-P122 HydrophobicContact CE1-CB 4.13Å; F83-P122 HydrophobicContact CE2-CB 3.89Å; F83-P122 HydrophobicContact CE2-CG 4.49Å; F83-P122 HydrophobicContact CG-CB 4.41Å; F83-P122 HydrophobicContact CZ-CB 3.87Å; V99-P122 HydrophobicContact CG1-CG 4.37Å
123G87.6Confident77Confident12 Ų1250.5 Ų50.512%0.12430%0.301CS..SBendtrans79.8-173.3177.600000114.7F40F40-G123 VanDerWaalsContact CD1-C 3.46Å
124S83Confident76.5Confident35 Ų3548.8 Ų48.825%0.24529%0.289CS..SBendtrans-68.3149.4173.349.20000111.8H121H121-S124 PolarHBondContact CE1-O 3.29Å
125C82.4Confident76Confident11 Ų1148 Ų487%0.07429%0.291CS..PPolyproline II helixtrans-60.4137.4171.5-61.40000110.3I111 C116 H121I111-C125 HydrophobicContact CG2-CB 4.09Å; C116-C125 HydrophobicContact CB-CB 4.18Å; H121-C125 VanDerWaalsContact CE1-CA 3.5Å; H121-C125 WeakPolarHBondContact CE1-CA 3.47Å
126P77.6Confident75.3Confident15 Ų1542 Ų4210%0.09726%0.26CS..PPolyproline II helixtrans-62.5154.5173.923-28000111.1V2 F3 L118 C128V2-P126 HydrophobicContact CG1-CB 4.21Å; F3-P126 HydrophobicContact CE2-CB 4.21Å; F3-P126 HydrophobicContact CZ-CB 4.26Å; L118-P126 HydrophobicContact CD1-CG 3.38Å; L118-P126 HydrophobicContact CG-CG 4.38Å; P126-C128 PolarHBondContact O-N 2.81Å
127P71Confident74.6Confident44 Ų4443.3 Ų43.329%0.28627%0.265SS..PPolyproline II helixtrans-58.4135.6179.424.3-33.4000111.4Q148P127-Q148 HydrophobicContact CB-CB 4.15Å; P127-Q148 HydrophobicContact CB-CG 3.82Å
128C69.3Low73.9Confident20 Ų2039.2 Ų39.214%0.13524%0.238CC..PPolyproline II helixtrans-76.7139.9177.952.50000111C112 P126 D130 C147 Q148C112-C128 WeakPolarHBondContact CB-SG 3.44Å; C112-C128 WeakPolarHBondContact SG-CB 3.2Å; C112-C128 CovalentContact SG-SG 2.08Å; C112-C128 PolarHBondContact SG-SG 3.07Å; P126-C128 PolarHBondContact O-N 2.81Å; C128-D130 PolarHBondContact O-N 3.19Å; C128-C147 WeakPolarHBondContact SG-CB 2.99Å; C128-C147 PolarHBondContact SG-SG 2.93Å; C128-Q148 WeakPolarHBondContact O-CG 3.16Å; C128-Q148 PolarHBondContact O-NE2 3.35Å; C128-Q148 VanDerWaalsContact O-NE2 3.14Å
129G69.6Low73Confident60 Ų6041.1 Ų41.162%0.61926%0.257SS*.  trans-73.2-10.1-176.700000115.2
130D69.7Low71.7Confident88 Ų8841.7 Ų41.747%0.47127%0.266SS..  trans-88.9157.6-166.3-48-57.9000112.6H114 C128 C147H114-D130 VanDerWaalsContact CE1-CB 3.44Å; H114-D130 WeakPolarHBondContact CE1-CB 3.26Å; H114-D130 IonicContact CE1-OD2 3.79Å; H114-D130 IonicContact CG-OD2 3.53Å; H114-D130 IonicContact ND1-OD2 3.43Å; C128-D130 PolarHBondContact O-N 3.19Å; D130-C147 WeakPolarHBondContact O-CB 3.43Å; D130-C147 PolarHBondContact O-N 3.3Å
131S63Low70.1Confident63 Ų6344.1 Ų44.144%0.44128%0.281SS..EExtended strand (participates in β ladder)trans-102.7141.3174.8-40.70000110.7M145 D146S131-M145 CarbonylContact C-O 3.58Å; S131-M145 WeakPolarHBondContact CA-O 3.29Å; S131-D146 PolarHBondContact OG-OD1 3.5Å
132V62.7Low68.6Low26 Ų2651.3 Ų51.316%0.15831%0.312CS..EExtended strand (participates in β ladder)trans-124.6136.4178.3-1740000109.6V113 H114 L134 M145 C147V113-V132 HydrophobicContact CG2-CG1 4.4Å; V113-V132 HydrophobicContact CG2-CG2 3.82Å; H114-V132 WeakPolarHBondContact CE1-CG2 2.95Å; V132-L134 HydrophobicContact CB-CG 4.24Å; V132-L134 HydrophobicContact CG1-CD2 3.68Å; V132-L134 HydrophobicContact CG1-CG 3.8Å; V132-L134 PolarHBondContact O-N 3.15Å; V132-M145 PolarHBondContact N-O 2.7Å; V132-M145 PolarHBondContact O-N 3.33Å; V132-C147 HydrophobicContact CG2-CB 4.26Å
133E58.2Low67.1Low129 Ų12958 Ų5860%0.60334%0.337SS*.EExtended strand (participates in β ladder)trans-80.9109.8168.4-166.4179.4-177.900109.4V144E133-V144 HydrophobicContact CB-CG2 4.18Å; E133-V144 HydrophobicContact CG-CG2 4.05Å
134L56.7Low65.7Low27 Ų2762.3 Ų62.314%0.14136%0.361CS..EExtended strand (participates in β ladder)trans-116140.9-179.1-65.7174000110.8V132 R143 R166V132-L134 HydrophobicContact CB-CG 4.24Å; V132-L134 HydrophobicContact CG1-CD2 3.68Å; V132-L134 HydrophobicContact CG1-CG 3.8Å; V132-L134 PolarHBondContact O-N 3.15Å; L134-R143 PolarHBondContact N-O 2.83Å; L134-R143 VanDerWaalsContact N-O 3.12Å; L134-R143 PolarHBondContact O-N 2.57Å; L134-R166 HydrophobicContact CD1-CG 4.09Å
135S61.5Low64.3Low44 Ų4464.6 Ų64.631%0.30837%0.368SS..EExtended strand (participates in β ladder)trans-87.4146.4174.865.80000110.9S164 L165 R166S135-S164 PolarHBondContact N-O 2.96Å; S135-S164 PolarHBondContact OG-O 3.45Å; S135-L165 CarbonylContact O-C 3.44Å; S135-L165 WeakPolarHBondContact O-CA 3.45Å; S135-R166 PolarHBondContact O-N 2.85Å
136C64.7Low63.1Low7 Ų768.3 Ų68.35%0.04739%0.388CS..EExtended strand (participates in β ladder)trans-77147.8176.3177.90000111.7C138 S139 T141 R166 C168 C187C136-C138 HydrophobicContact CB-CB 4.38Å; C136-C138 WeakPolarHBondContact CB-SG 3.24Å; C136-C138 PolarHBondContact O-N 3.41Å; C136-C138 WeakPolarHBondContact SG-CB 3.33Å; C136-C138 PolarHBondContact SG-N 3.22Å; C136-C138 CovalentContact SG-SG 2.07Å; C136-C138 PolarHBondContact SG-SG 3.1Å; C136-S139 WeakPolarHBondContact O-CA 3.23Å; C136-S139 PolarHBondContact O-N 3.28Å; C136-T141 WeakPolarHBondContact CB-O 3.29Å; C136-T141 PolarHBondContact N-O 2.88Å; C136-T141 VanDerWaalsContact N-O 3.08Å; C136-R166 CarbonylContact C-O 3.48Å; C136-R166 VanDerWaalsContact CA-O 3.23Å; C136-R166 WeakPolarHBondContact CA-O 3.26Å; C136-C168 VanDerWaalsContact SG-SG 3.6Å; C136-C187 PolarHBondContact SG-SG 2.75Å
137F68.1Low62.3Low34 Ų3468.2 Ų68.215%0.14939%0.387CS..THydrogen-bonded Turntrans-54-26.6167.5-62.7-62.8000113.3S139 V162 L165 R166 P189F137-S139 PolarHBondContact O-N 3Å; F137-V162 HydrophobicContact CE1-CG1 3.84Å; F137-V162 HydrophobicContact CZ-CG1 4.33Å; F137-L165 HydrophobicContact CD1-CB 3.37Å; F137-L165 HydrophobicContact CD1-CD2 4.42Å; F137-L165 HydrophobicContact CD1-CG 4.46Å; F137-L165 HydrophobicContact CE1-CB 3.48Å; F137-L165 VanDerWaalsContact CE1-CB 3.48Å; F137-L165 WeakPolarHBondContact CE1-O 3.42Å; F137-L165 HydrophobicContact CG-CB 4.21Å; F137-L165 HydrophobicContact CZ-CB 4.4Å; F137-L165 WeakPolarHBondContact CZ-O 3.26Å; F137-R166 WeakPolarHBondContact CD2-O 3.31Å; F137-R166 VanDerWaalsContact CE2-C 3.44Å; F137-R166 PolarHBondContact N-O 3.32Å; F137-P189 HydrophobicContact CD1-CB 4.03Å; F137-P189 HydrophobicContact CE1-CB 3.65Å; F137-P189 HydrophobicContact CE2-CB 4.27Å; F137-P189 HydrophobicContact CE2-CG 4.46Å; F137-P189 HydrophobicContact CZ-CB 3.79Å; F137-P189 HydrophobicContact CZ-CG 4.25Å
138C68.1Low61.6Low22 Ų2271.4 Ų71.415%0.14940%0.398CS..THydrogen-bonded Turntrans-75.2-8.3176.260.20000114.1C136 T140C136-C138 HydrophobicContact CB-CB 4.38Å; C136-C138 WeakPolarHBondContact CB-SG 3.24Å; C136-C138 PolarHBondContact O-N 3.41Å; C136-C138 WeakPolarHBondContact SG-CB 3.33Å; C136-C138 PolarHBondContact SG-N 3.22Å; C136-C138 CovalentContact SG-SG 2.07Å; C136-C138 PolarHBondContact SG-SG 3.1Å; C138-T140 PolarHBondContact O-N 3.14Å; C138-T140 PolarHBondContact O-OG1 3.27Å
139S66.7Low60.5Low107 Ų10774.9 Ų74.975%0.74842%0.419SS*.SBendtrans57.6-1.3-174.6-540000116C136 F137C136-S139 WeakPolarHBondContact O-CA 3.23Å; C136-S139 PolarHBondContact O-N 3.28Å; F137-S139 PolarHBondContact O-N 3Å
140T60.7Low59.2Low118 Ų11873 Ų7372%0.72440%0.398SS*.SBendtrans-89.4-16-173.3-26.80000113.9C138C138-T140 PolarHBondContact O-N 3.14Å; C138-T140 PolarHBondContact O-OG1 3.27Å
141T54.3Low57.8Low54 Ų5476.5 Ų76.533%0.33141%0.411SS..  trans-140.5123.2-173.4-35.10000110.3C136 R143C136-T141 WeakPolarHBondContact CB-O 3.29Å; C136-T141 PolarHBondContact N-O 2.88Å; C136-T141 VanDerWaalsContact N-O 3.08Å; T141-R143 HydrophobicContact CG2-CG 4.1Å
142K57.5Low56.7Low161 Ų16179 Ų7970%0.743%0.426SS*.EExtended strand (participates in β ladder)trans-98.6134.4164.6-61.5-177.5-178.9-175.80107.7
143R57.1Low55.5Low142 Ų14283.4 Ų83.454%0.53644%0.443SS..EExtended strand (participates in β ladder)trans-140.3136.4172.6-71.7-172.7178.9177.90.8109.9L134 T141 M145L134-R143 PolarHBondContact N-O 2.83Å; L134-R143 VanDerWaalsContact N-O 3.12Å; L134-R143 PolarHBondContact O-N 2.57Å; T141-R143 HydrophobicContact CG2-CG 4.1Å; R143-M145 HydrophobicContact CB-CE 3.95Å; R143-M145 HydrophobicContact CB-CG 4.21Å; R143-M145 HydrophobicContact CG-CE 4.4Å
144V58.6Low54.5Low102 Ų10283.1 Ų83.162%0.61846%0.455SS*.EExtended strand (participates in β ladder)trans-76.1120.8162.2-175.70000106.5E133E133-V144 HydrophobicContact CB-CG2 4.18Å; E133-V144 HydrophobicContact CG-CG2 4.05Å
145M53.4Low53.3Low82 Ų8285.9 Ų85.940%0.40447%0.473SS..EExtended strand (participates in β ladder)trans-129.2144.6176.1-67.5-168.9-179.700109.9S131 V132 R143 C147S131-M145 CarbonylContact C-O 3.58Å; S131-M145 WeakPolarHBondContact CA-O 3.29Å; V132-M145 PolarHBondContact N-O 2.7Å; V132-M145 PolarHBondContact O-N 3.33Å; R143-M145 HydrophobicContact CB-CE 3.95Å; R143-M145 HydrophobicContact CB-CG 4.21Å; R143-M145 HydrophobicContact CG-CE 4.4Å; M145-C147 PolarHBondContact O-N 3.24Å
146D56.7Low51.8Low89 Ų8988.9 Ų88.948%0.47649%0.492SS..EExtended strand (participates in β ladder)trans-59.9127.4165.8-60.9-33.7000108.6S131 Q148 T149S131-D146 PolarHBondContact OG-OD1 3.5Å; D146-Q148 PolarHBondContact O-N 3.16Å; D146-T149 PolarHBondContact O-N 2.94Å; D146-T149 PolarHBondContact O-OG1 2.96Å
147C60.3Low50.5Low13 Ų1396.2 Ų96.29%0.08853%0.528CS..G310 helixtrans-59.6-22.6-169.4-160.30000112.6C112 C128 D130 V132 M145 T149C112-C147 WeakPolarHBondContact CB-SG 3.41Å; C128-C147 WeakPolarHBondContact SG-CB 2.99Å; C128-C147 PolarHBondContact SG-SG 2.93Å; D130-C147 WeakPolarHBondContact O-CB 3.43Å; D130-C147 PolarHBondContact O-N 3.3Å; V132-C147 HydrophobicContact CG2-CB 4.26Å; M145-C147 PolarHBondContact O-N 3.24Å; C147-T149 PolarHBondContact O-N 3.29Å
148Q57.2Low48.8Very low111 Ų111103.6 Ų103.652%0.51956%0.564SS.*G310 helixtrans-65-28.8177-48.5-169.916.600114.8P127 C128 D146 A150P127-Q148 HydrophobicContact CB-CB 4.15Å; P127-Q148 HydrophobicContact CB-CG 3.82Å; C128-Q148 WeakPolarHBondContact O-CG 3.16Å; C128-Q148 PolarHBondContact O-NE2 3.35Å; C128-Q148 VanDerWaalsContact O-NE2 3.14Å; D146-Q148 PolarHBondContact O-N 3.16Å; Q148-A150 PolarHBondContact O-N 2.91Å
149T46.3Very low47.1Very low94 Ų94107.1 Ų107.158%0.57758%0.584SS**G310 helixtrans-83.6-1.7-17457.90000113.3D146 C147 E151D146-T149 PolarHBondContact O-N 2.94Å; D146-T149 PolarHBondContact O-OG1 2.96Å; C147-T149 PolarHBondContact O-N 3.29Å; T149-E151 PolarHBondContact O-N 3.11Å
150A42.2Very low45.6Very low20 Ų20106.2 Ų106.217%0.16558%0.583CS.*  trans-98.985.4-168.800000109.7Q148 R166Q148-A150 PolarHBondContact O-N 2.91Å; A150-R166 PolarHBondContact O-NH1 2.86Å
151E38.8Very low44.4Very low162 Ų162107.9 Ų107.976%0.75759%0.588SS**  trans-47.9131.9177.2-68.4-152.2160.600110.9T149 F153 R166T149-E151 PolarHBondContact O-N 3.11Å; E151-F153 PolarHBondContact O-N 3.19Å; E151-R166 PolarHBondContact O-NH1 3.24Å
152P40.9Very low43.7Very low114 Ų114108.7 Ų108.774%0.7459%0.592SS**  trans-65.5104.3174.126.2-30.1000107S154P152-S154 PolarHBondContact O-N 2.71Å; P152-S154 VanDerWaalsContact O-N 3.15Å
153F37Very low43.1Very low120 Ų120106.5 Ų106.553%0.52659%0.585SS.*  trans-55.5126.6160.9-96-93.6000106.2E151 V155E151-F153 PolarHBondContact O-N 3.19Å; F153-V155 HydrophobicContact CB-CG2 4.21Å; F153-V155 PolarHBondContact O-N 2.81Å
154S36.7Very low42.7Very low122 Ų122103.3 Ų103.385%0.85358%0.584SS**SBendtrans-63.665.4179.844.50000111.8P152P152-S154 PolarHBondContact O-N 2.71Å; P152-S154 VanDerWaalsContact O-N 3.15Å
155V32.3Very low42.4Very low85 Ų85101.3 Ų101.352%0.51557%0.569SS.*  trans-109.5119.5168.5-154.90000106.1F153 I157F153-V155 HydrophobicContact CB-CG2 4.21Å; F153-V155 PolarHBondContact O-N 2.81Å; V155-I157 PolarHBondContact O-N 3.44Å
156P30.8Very low42.7Very low108 Ų108100.7 Ų100.770%0.70156%0.562SS**  trans-52.9134.7176.7-24.833.3000110.8Q158P156-Q158 PolarHBondContact O-N 2.08Å
157I36.3Very low43Very low160 Ų16097.7 Ų97.782%0.82155%0.548SS*.THydrogen-bonded Turntrans-59.72-167.1-69.6167.8000115V155V155-I157 PolarHBondContact O-N 3.44Å
158Q32.3Very low43.4Very low190 Ų19099.2 Ų99.289%0.88856%0.559SS**THydrogen-bonded Turntrans-94.79.7-170.9-69.3-167-22.200116.6P156 A160P156-Q158 PolarHBondContact O-N 2.08Å; Q158-A160 PolarHBondContact O-N 3.37Å
159V32.1Very low43.9Very low95 Ų9595.4 Ų95.458%0.57655%0.549SS*.  trans-96.495.2168.9-163.50000109.1N161 V162V159-N161 PolarHBondContact O-N 3.46Å; V159-V162 HydrophobicContact CB-CG2 4.35Å; V159-V162 HydrophobicContact CG1-CG2 4.15Å
160A36.8Very low45.3Very low89 Ų8996.7 Ų96.774%0.73655%0.548SS*.THydrogen-bonded Turntrans-59.815.7-169.800000117.5Q158Q158-A160 PolarHBondContact O-N 3.37Å
161N35.3Very low47.1Very low152 Ų15299.8 Ų99.881%0.81357%0.567SS**THydrogen-bonded Turntrans-147.824.5-177.9-84.1-42.7000115.6V159V159-N161 PolarHBondContact O-N 3.46Å
162V39Very low49.1Very low71 Ų7192.5 Ų92.543%0.4353%0.534SS..  trans-113.431.9175.5-156.10000112.6F137 V159F137-V162 HydrophobicContact CE1-CG1 3.84Å; F137-V162 HydrophobicContact CZ-CG1 4.33Å; V159-V162 HydrophobicContact CB-CG2 4.35Å; V159-V162 HydrophobicContact CG1-CG2 4.15Å
163H45.3Very low51.1Low116 Ų11689.3 Ų89.354%0.53752%0.522SS..SBendtrans-81.2-14.3178.3-87.9-129.1000114.1V113V113-H163 HydrophobicContact CG1-CB 4.34Å
164S47.4Very low53.4Low75 Ų7587.3 Ų87.352%0.52451%0.511SS..SBendtrans-111.50.1-170.5-53.10000115.7S135S135-S164 PolarHBondContact N-O 2.96Å; S135-S164 PolarHBondContact OG-O 3.45Å
165L52.3Low55.7Low59 Ų5988.8 Ų88.831%0.30950%0.502SS..EExtended strand (participates in β ladder)trans-123.4127.4-179.7-63.3108.2000112.6S135 F137S135-L165 CarbonylContact O-C 3.44Å; S135-L165 WeakPolarHBondContact O-CA 3.45Å; F137-L165 HydrophobicContact CD1-CB 3.37Å; F137-L165 HydrophobicContact CD1-CD2 4.42Å; F137-L165 HydrophobicContact CD1-CG 4.46Å; F137-L165 HydrophobicContact CE1-CB 3.48Å; F137-L165 VanDerWaalsContact CE1-CB 3.48Å; F137-L165 WeakPolarHBondContact CE1-O 3.42Å; F137-L165 HydrophobicContact CG-CB 4.21Å; F137-L165 HydrophobicContact CZ-CB 4.4Å; F137-L165 WeakPolarHBondContact CZ-O 3.26Å
166R60.8Low58.4Low69 Ų6986.2 Ų86.226%0.2648%0.483SS..EExtended strand (participates in β ladder)trans-125.9162.7176.5-74.3-166.9-177-115.710.6113.4L134 S135 C136 F137 A150 E151L134-R166 HydrophobicContact CD1-CG 4.09Å; S135-R166 PolarHBondContact O-N 2.85Å; C136-R166 CarbonylContact C-O 3.48Å; C136-R166 VanDerWaalsContact CA-O 3.23Å; C136-R166 WeakPolarHBondContact CA-O 3.26Å; F137-R166 WeakPolarHBondContact CD2-O 3.31Å; F137-R166 VanDerWaalsContact CE2-C 3.44Å; F137-R166 PolarHBondContact N-O 3.32Å; A150-R166 PolarHBondContact O-NH1 2.86Å; E151-R166 PolarHBondContact O-NH1 3.24Å
167S63.6Low60.9Low26 Ų2690 Ų9018%0.18248%0.483CS..  trans-77.5125.9174.7179.10000110.5G169 C187S167-G169 PolarHBondContact O-N 3.01Å; S167-G169 PolarHBondContact OG-N 2.98Å; S167-C187 WeakPolarHBondContact CB-O 3.18Å; S167-C187 WeakPolarHBondContact OG-CB 3.37Å; S167-C187 PolarHBondContact OG-O 3.07Å
168C67.8Low63.2Low45 Ų4583.9 Ų83.930%0.30445%0.454SS..  trans-72.8-2.4173.561.30000114C136 H170 C187C136-C168 VanDerWaalsContact SG-SG 3.6Å; C168-H170 PolarHBondContact O-N 3.15Å; C168-C187 VanDerWaalsContact SG-CB 3.59Å
169G68.9Low65.7Low31 Ų3176.6 Ų76.632%0.3243%0.43SS..SBendtrans75.2-19.7-176.100000115.3S167S167-G169 PolarHBondContact O-N 3.01Å; S167-G169 PolarHBondContact OG-N 2.98Å
170H74.4Confident68.3Low121 Ų12176.4 Ų76.456%0.5643%0.429SS*.SBendtrans-72.5158.6173.6-74.1-50.9000112.5C168 C172 C187C168-H170 PolarHBondContact O-N 3.15Å; H170-C172 PolarHBondContact O-N 3.34Å; H170-C187 PolarHBondContact O-N 3.41Å
171P79.8Confident70.8Confident86 Ų8675.7 Ų75.756%0.55841%0.41SS*.BIsolated β-bridgetrans-55.6135.6171.621.9-31.9000110.6G173 S185P171-G173 VanDerWaalsContact C-N 3.28Å; P171-G173 PolarHBondContact O-N 3.14Å; P171-S185 CarbonylContact C-O 3.55Å; P171-S185 WeakPolarHBondContact CA-O 3.46Å
172C81.3Confident73.3Confident9 Ų971.6 Ų71.66%0.06139%0.394CS..  trans-58.5-34.7-169.4-178.40000113.7H170 R174 C183 S185H170-C172 PolarHBondContact O-N 3.34Å; C172-R174 PolarHBondContact O-N 2.72Å; C172-R174 PolarHBondContact SG-NE 3.36Å; C172-C183 HydrophobicContact CB-CB 4.01Å; C172-S185 WeakPolarHBondContact CB-O 3.23Å; C172-S185 PolarHBondContact N-O 3.31Å
173G82.5Confident75.6Confident47 Ų4768.3 Ų68.349%0.48537%0.374SS..  trans72.7-26.9175.100000116P171 C183P171-G173 VanDerWaalsContact C-N 3.28Å; P171-G173 PolarHBondContact O-N 3.14Å; G173-C183 PolarHBondContact N-O 2.91Å
174R85.1Confident77.5Confident78 Ų7873.7 Ų73.729%0.29439%0.389SS..PPolyproline II helixtrans-53.8138.6178.1-69-173.4-72.8161.3-2.7111.7C172 R176 C183 H188 G190C172-R174 PolarHBondContact O-N 2.72Å; C172-R174 PolarHBondContact SG-NE 3.36Å; R174-R176 PolarHBondContact O-N 3.36Å; R174-C183 VanDerWaalsContact O-CB 3.26Å; R174-C183 WeakPolarHBondContact O-CB 3.38Å; R174-C183 PolarHBondContact O-N 3.35Å; R174-H188 PolarHBondContact NH2-CE1 3.32Å; R174-H188 VanDerWaalsContact NH2-CE1 3.3Å; R174-H188 PolarHBondContact NH2-O 2.88Å; R174-H188 VanDerWaalsContact NH2-O 3.14Å; R174-G190 VanDerWaalsContact CZ-O 3.28Å; R174-G190 PolarHBondContact NH1-O 2.98Å; R174-G190 PolarHBondContact NH2-O 3.33Å
175K86.5Confident79.1Confident153 Ų15372.3 Ų72.367%0.66538%0.38SS*.BIsolated β-bridgetrans-62.2131.1171.8-76.8-177.3169.3-167.20109.3G179K175-G179 WeakPolarHBondContact CD-O 3.45Å
176R87.6Confident80.4Confident31 Ų3178.4 Ų78.412%0.11740%0.399CS..PPolyproline II helixtrans-68.2165.5171.9-65.4-175172.8-150.50.7109.6R174 C178 G179 H181 C183 C192 P193 P194R174-R176 PolarHBondContact O-N 3.36Å; R176-C178 PolarHBondContact O-N 2.94Å; R176-G179 PolarHBondContact O-N 3.11Å; R176-H181 WeakPolarHBondContact CB-O 3.41Å; R176-H181 PolarHBondContact N-O 3.16Å; R176-C183 HydrophobicContact CG-CB 4.19Å; R176-C192 HydrophobicContact CG-CB 4.05Å; R176-P193 WeakPolarHBondContact CD-O 3.27Å; R176-P193 PolarHBondContact NE-O 2.9Å; R176-P193 PolarHBondContact NH1-O 3.32Å; R176-P194 PolarHBondContact NH1-O 2.88Å
177R83.5Confident81.1Confident186 Ų18675.2 Ų75.270%0.70239%0.387SS*.THydrogen-bonded Turntrans-49.9-26.8177.3-77.9-172.8-87-163.2-5114.6G179R177-G179 PolarHBondContact O-N 3.39Å
178C85.6Confident81.8Confident32 Ų3275.5 Ų75.522%0.21639%0.385CS..THydrogen-bonded Turntrans-68.5-9.2174.263.60000115.5R176 V180 C222R176-C178 PolarHBondContact O-N 2.94Å; C178-V180 PolarHBondContact O-N 3.06Å; C178-C222 HydrophobicContact CB-CB 4.45Å
179G83.5Confident82.1Confident37 Ų3775.9 Ų75.938%0.38139%0.387SS..SBendtrans73.3-24.6178.200000116.7K175 R176 R177K175-G179 WeakPolarHBondContact CD-O 3.45Å; R176-G179 PolarHBondContact O-N 3.11Å; R177-G179 PolarHBondContact O-N 3.39Å
180V87Confident82.6Confident92 Ų9277 Ų7756%0.55840%0.399SS*.SBendtrans-92.7-42.1-176.8-177.60000112.7C178 T223C178-V180 PolarHBondContact O-N 3.06Å; V180-T223 HydrophobicContact CG1-CG2 4.38Å; V180-T223 HydrophobicContact CG2-CG2 4.44Å
181H89Confident82.9Confident73 Ų7377.4 Ų77.434%0.33841%0.405SS..  trans-95.9128.1-173.4-62109.6000113.1R176 C195 C222R176-H181 WeakPolarHBondContact CB-O 3.41Å; R176-H181 PolarHBondContact N-O 3.16Å; H181-C195 HydrophobicContact CB-CB 4.18Å; H181-C222 PolarHBondContact CE1-SG 2.86Å; H181-C222 PolarHBondContact ND1-SG 3.04Å; H181-C222 VanDerWaalsContact ND1-SG 3.42Å
182S88.5Confident83Confident67 Ų6773.7 Ų73.747%0.46938%0.381SS..BIsolated β-bridgetrans-78.8141.2170.6-52.60000112R184S182-R184 PolarHBondContact O-N 2.07Å
183C86.4Confident83.2Confident2 Ų276 Ų761%0.01440%0.396CS..  trans-71.8111.8-179.5-169.90000111.6C172 G173 R174 R176 C192C172-C183 HydrophobicContact CB-CB 4.01Å; G173-C183 PolarHBondContact N-O 2.91Å; R174-C183 VanDerWaalsContact O-CB 3.26Å; R174-C183 WeakPolarHBondContact O-CB 3.38Å; R174-C183 PolarHBondContact O-N 3.35Å; R176-C183 HydrophobicContact CG-CB 4.19Å; C183-C192 HydrophobicContact CB-CB 4.11Å; C183-C192 VanDerWaalsContact CB-SG 3.55Å
184R85.5Confident83.4Confident228 Ų22875.8 Ų75.886%0.8639%0.386SS*.  trans-87-2175.5-59.4-174.7-176.1-173.10.7114.2S182S182-R184 PolarHBondContact O-N 2.07Å
185S81.7Confident83.5Confident46 Ų4672.2 Ų72.232%0.32237%0.373SS..SBendtrans-67153.7175.5-56.20000109.9P171 C172P171-S185 CarbonylContact C-O 3.55Å; P171-S185 WeakPolarHBondContact CA-O 3.46Å; C172-S185 WeakPolarHBondContact CB-O 3.23Å; C172-S185 PolarHBondContact N-O 3.31Å
186R79.7Confident83.5Confident188 Ų18873.5 Ų73.571%0.70938%0.379SS*.BIsolated β-bridgetrans-54.1148.4168.7-67.6-178.2178.6-111.43.8109.9H188R186-H188 PolarHBondContact O-CD2 3.04Å; R186-H188 PolarHBondContact O-N 3.08Å
187C75Confident83.5Confident1 Ų175.9 Ų75.91%0.00739%0.392CS..PPolyproline II helixtrans-49.5131.5178.6-174.10000110.6C136 S167 C168 H170C136-C187 PolarHBondContact SG-SG 2.75Å; S167-C187 WeakPolarHBondContact CB-O 3.18Å; S167-C187 WeakPolarHBondContact OG-CB 3.37Å; S167-C187 PolarHBondContact OG-O 3.07Å; C168-C187 VanDerWaalsContact SG-CB 3.59Å; H170-C187 PolarHBondContact O-N 3.41Å
188H78.3Confident83.7Confident32 Ų3268.3 Ų68.315%0.14837%0.366CS..  trans-144.4154.6-16965.476.3000110R174 R186 D191R174-H188 PolarHBondContact NH2-CE1 3.32Å; R174-H188 VanDerWaalsContact NH2-CE1 3.3Å; R174-H188 PolarHBondContact NH2-O 2.88Å; R174-H188 VanDerWaalsContact NH2-O 3.14Å; R186-H188 PolarHBondContact O-CD2 3.04Å; R186-H188 PolarHBondContact O-N 3.08Å; H188-D191 PolarHBondContact CE1-O 3.35Å; H188-D191 VanDerWaalsContact CE1-O 3.24Å
189P75Confident83.8Confident54 Ų5467.9 Ų67.935%0.35136%0.362SS..SBendtrans-66.7160.4173.827.3-33.9000111.9F137F137-P189 HydrophobicContact CD1-CB 4.03Å; F137-P189 HydrophobicContact CE1-CB 3.65Å; F137-P189 HydrophobicContact CE2-CB 4.27Å; F137-P189 HydrophobicContact CE2-CG 4.46Å; F137-P189 HydrophobicContact CZ-CB 3.79Å; F137-P189 HydrophobicContact CZ-CG 4.25Å
190G77.8Confident83.8Confident54 Ų5470.1 Ų70.156%0.55737%0.372SS*.SBendtrans66-163174.600000114.9R174R174-G190 VanDerWaalsContact CZ-O 3.28Å; R174-G190 PolarHBondContact NH1-O 2.98Å; R174-G190 PolarHBondContact NH2-O 3.33Å
191D80.7Confident83.9Confident129 Ų12969.6 Ų69.669%0.6937%0.369SS*.SBendtrans-70.6150.9-179.3-73.4-31.4000113.5H188H188-D191 PolarHBondContact CE1-O 3.35Å; H188-D191 VanDerWaalsContact CE1-O 3.24Å
192C83.8Confident83.9Confident9 Ų967.5 Ų67.56%0.06136%0.361CS..PPolyproline II helixtrans-67.9136.7175-68.50000111.7R176 C183R176-C192 HydrophobicContact CG-CB 4.05Å; C183-C192 HydrophobicContact CB-CB 4.11Å; C183-C192 VanDerWaalsContact CB-SG 3.55Å
193P84.5Confident83.9Confident56 Ų5668.6 Ų68.636%0.36436%0.359SS..PPolyproline II helixtrans-58.9149174.923.9-32.8000110.8R176R176-P193 WeakPolarHBondContact CD-O 3.27Å; R176-P193 PolarHBondContact NE-O 2.9Å; R176-P193 PolarHBondContact NH1-O 3.32Å
194P86.1Confident84.1Confident43 Ų4371 Ų7128%0.27937%0.373SS..PPolyproline II helixtrans-55.3151.3179.724.8-34.1000111R176 D198 V201R176-P194 PolarHBondContact NH1-O 2.88Å; P194-D198 HydrophobicContact CB-CB 4.1Å; P194-V201 HydrophobicContact CB-CG2 4.05Å; P194-V201 HydrophobicContact CG-CG2 3.82Å
195C87.5Confident84.3Confident4 Ų460.2 Ų60.23%0.02733%0.333CS..PPolyproline II helixtrans-66156.1-177.876.70000111.4H181 M197 D198 C222H181-C195 HydrophobicContact CB-CB 4.18Å; C195-M197 PolarHBondContact O-N 3.48Å; C195-M197 VanDerWaalsContact O-N 3.12Å; C195-D198 WeakPolarHBondContact O-CB 3.36Å; C195-D198 PolarHBondContact O-N 2.87Å; C195-D198 PolarHBondContact SG-N 3.04Å; C195-C222 WeakPolarHBondContact SG-CB 3.42Å
196K87.4Confident84.6Confident180 Ų18060.8 Ų60.878%0.78334%0.335SS*.THydrogen-bonded Turntrans-61.5-22.9-178-67.6-172.1177.5-173.10113.5V202K196-V202 WeakPolarHBondContact O-CG2 3.12Å
197M87.9Confident85Confident81 Ų8152.2 Ų52.240%0.39931%0.305SS..THydrogen-bonded Turntrans-101.56.5-179.6-65.1-57.8-63.400113.1C195 R219 C222 V226C195-M197 PolarHBondContact O-N 3.48Å; C195-M197 VanDerWaalsContact O-N 3.12Å; M197-R219 PolarHBondContact O-NH1 3.49Å; M197-R219 PolarHBondContact O-NH2 3.35Å; M197-C222 HydrophobicContact CB-CB 4.16Å; M197-C222 WeakPolarHBondContact CB-O 3.41Å; M197-C222 WeakPolarHBondContact O-CA 3.24Å; M197-V226 HydrophobicContact CE-CG2 3.58Å
198D87.6Confident85.5Confident27 Ų2754.3 Ų54.314%0.14433%0.326CS..  trans-59.5136.1-178.5-164.5-80.4000110.1P194 C195 S200 V201 V202P194-D198 HydrophobicContact CB-CB 4.1Å; C195-D198 WeakPolarHBondContact O-CB 3.36Å; C195-D198 PolarHBondContact O-N 2.87Å; C195-D198 PolarHBondContact SG-N 3.04Å; D198-S200 PolarHBondContact O-N 3.38Å; D198-S200 VanDerWaalsContact OD1-CB 3.29Å; D198-S200 WeakPolarHBondContact OD1-CB 3.44Å; D198-S200 PolarHBondContact OD1-N 3.34Å; D198-S200 PolarHBondContact OD1-OG 3.39Å; D198-V201 HydrophobicContact CB-CB 4.3Å; D198-V201 HydrophobicContact CB-CG2 4.02Å; D198-V201 WeakPolarHBondContact O-CA 3.03Å; D198-V201 PolarHBondContact O-N 2.69Å; D198-V202 PolarHBondContact O-N 3.12Å
199P86.5Confident85.9Confident23 Ų2359.5 Ų59.515%0.14935%0.348CS..THydrogen-bonded Turntrans-54.2-35.3176.9-26.935.4000112.7V201 Q203 R219P199-V201 PolarHBondContact O-N 3.34Å; P199-Q203 PolarHBondContact O-NE2 2.83Å; P199-R219 HydrophobicContact CB-CB 4.35Å; P199-R219 WeakPolarHBondContact CB-O 3.49Å; P199-R219 HydrophobicContact CG-CB 4.19Å
200S84.6Confident86.4Confident84 Ų8458 Ų5859%0.58734%0.338SS*.THydrogen-bonded Turntrans-65.4-22.1176.266.30000113.7D198D198-S200 PolarHBondContact O-N 3.38Å; D198-S200 VanDerWaalsContact OD1-CB 3.29Å; D198-S200 WeakPolarHBondContact OD1-CB 3.44Å; D198-S200 PolarHBondContact OD1-N 3.34Å; D198-S200 PolarHBondContact OD1-OG 3.39Å
201V88.1Confident86.9Confident80 Ų8058 Ų5849%0.48533%0.33SS..THydrogen-bonded Turntrans-98.5-40.8-178.7179.30000111.6P194 D198 P199P194-V201 HydrophobicContact CB-CG2 4.05Å; P194-V201 HydrophobicContact CG-CG2 3.82Å; D198-V201 HydrophobicContact CB-CB 4.3Å; D198-V201 HydrophobicContact CB-CG2 4.02Å; D198-V201 WeakPolarHBondContact O-CA 3.03Å; D198-V201 PolarHBondContact O-N 2.69Å; P199-V201 PolarHBondContact O-N 3.34Å
202V89.5Confident87.2Confident29 Ų2952.4 Ų52.418%0.17630%0.3CS..  trans-104.792.7-177.7-176.30000109.8K196 D198 L212 V226K196-V202 WeakPolarHBondContact O-CG2 3.12Å; D198-V202 PolarHBondContact O-N 3.12Å; V202-L212 WeakPolarHBondContact O-CD1 3.29Å; V202-V226 HydrophobicContact CG1-CG1 4.3Å; V202-V226 HydrophobicContact CG1-CG2 4.16Å
203Q88.8Confident87.2Confident91 Ų9160.3 Ų60.343%0.42533%0.333SS..  trans-103.6-0.1-178.4-70.1-78.2-44.700113.5P199 L212P199-Q203 PolarHBondContact O-NE2 2.83Å; Q203-L212 WeakPolarHBondContact O-CG 3.35Å; Q203-L212 PolarHBondContact O-N 3.05Å
204T90.1Very high87.2Confident51 Ų5161.5 Ų61.531%0.31334%0.343SS..BIsolated β-bridgetrans-127.8165.6-174.758.50000112.3G208 T210T204-G208 WeakPolarHBondContact CG2-O 3.49Å; T204-T210 CarbonylContact C-O 3.51Å; T204-T210 VanDerWaalsContact CA-O 3.26Å; T204-T210 WeakPolarHBondContact CA-O 3.37Å
205C89.8Confident87.1Confident3 Ų362 Ų622%0.0234%0.343CS..  trans-50.7163.6164.264.30000111C207 G208 F209 T210 C229C205-C207 HydrophobicContact CB-CB 4.46Å; C205-C207 WeakPolarHBondContact CB-SG 3.17Å; C205-C207 PolarHBondContact O-N 3.39Å; C205-C207 VanDerWaalsContact SG-C 3.52Å; C205-C207 VanDerWaalsContact SG-CA 3.52Å; C205-C207 WeakPolarHBondContact SG-CB 3.19Å; C205-C207 PolarHBondContact SG-N 3.46Å; C205-C207 CovalentContact SG-SG 2.07Å; C205-C207 PolarHBondContact SG-SG 2.77Å; C205-G208 PolarHBondContact O-N 3.27Å; C205-G208 PolarHBondContact SG-N 3.49Å; C205-F209 PolarHBondContact SG-N 2.86Å; C205-F209 VanDerWaalsContact SG-N 3.39Å; C205-T210 PolarHBondContact N-O 2.77Å; C205-T210 PolarHBondContact SG-N 3.16Å; C205-C229 HydrophobicContact CB-CB 4.3Å
206P87.7Confident86.8Confident57 Ų5765.2 Ų65.237%0.3738%0.377SS..THydrogen-bonded Turntrans-53.4-25.6169.1-26.835.7000114.1V226 P227 T228 H253P206-V226 HydrophobicContact CG-CG1 4.33Å; P206-P227 WeakPolarHBondContact CD-O 3.12Å; P206-T228 HydrophobicContact CG-CG2 4.28Å; P206-H253 WeakPolarHBondContact CB-O 3.03Å
207C87.7Confident86.6Confident9 Ų959.9 Ų59.96%0.06136%0.359CS..THydrogen-bonded Turntrans-79.3-11.7176.662.90000115.2C205 F209 C229 C235 C252C205-C207 HydrophobicContact CB-CB 4.46Å; C205-C207 WeakPolarHBondContact CB-SG 3.17Å; C205-C207 PolarHBondContact O-N 3.39Å; C205-C207 VanDerWaalsContact SG-C 3.52Å; C205-C207 VanDerWaalsContact SG-CA 3.52Å; C205-C207 WeakPolarHBondContact SG-CB 3.19Å; C205-C207 PolarHBondContact SG-N 3.46Å; C205-C207 CovalentContact SG-SG 2.07Å; C205-C207 PolarHBondContact SG-SG 2.77Å; C207-F209 HydrophobicContact CB-CD2 4.03Å; C207-F209 WeakPolarHBondContact O-CD2 3.41Å; C207-F209 WeakPolarHBondContact O-CE2 3.4Å; C207-F209 PolarHBondContact O-N 3.03Å; C207-F209 VanDerWaalsContact O-N 3.11Å; C207-C229 PolarHBondContact SG-SG 3.33Å; C207-C235 PolarHBondContact O-SG 3.02Å; C207-C252 HydrophobicContact CB-CB 4.48Å; C207-C252 VanDerWaalsContact SG-SG 3.68Å
208G86.2Confident86.3Confident44 Ų4464.1 Ų64.145%0.45438%0.378SS..SBendtrans75.5-22.1-174.500000116.1T204 C205T204-G208 WeakPolarHBondContact CG2-O 3.49Å; C205-G208 PolarHBondContact O-N 3.27Å; C205-G208 PolarHBondContact SG-N 3.49Å
209F85.9Confident86.3Confident141 Ų14163.7 Ų63.762%0.61837%0.374SS*.SBendtrans-76.5-33.8-172-66.9-76.3000115.5C205 C207 C233C205-F209 PolarHBondContact SG-N 2.86Å; C205-F209 VanDerWaalsContact SG-N 3.39Å; C207-F209 HydrophobicContact CB-CD2 4.03Å; C207-F209 WeakPolarHBondContact O-CD2 3.41Å; C207-F209 WeakPolarHBondContact O-CE2 3.4Å; C207-F209 PolarHBondContact O-N 3.03Å; C207-F209 VanDerWaalsContact O-N 3.11Å; F209-C233 VanDerWaalsContact CD2-O 3.29Å; F209-C233 WeakPolarHBondContact CD2-O 3.33Å; F209-C233 WeakPolarHBondContact CE2-O 3.42Å
210T87Confident86.2Confident23 Ų2371.4 Ų71.414%0.14141%0.406CS..SBendtrans-108.5126.8-174.2-49.10000109.9T204 C205 S214 L215 C229T204-T210 CarbonylContact C-O 3.51Å; T204-T210 VanDerWaalsContact CA-O 3.26Å; T204-T210 WeakPolarHBondContact CA-O 3.37Å; C205-T210 PolarHBondContact N-O 2.77Å; C205-T210 PolarHBondContact SG-N 3.16Å; T210-S214 VanDerWaalsContact CG2-OG 3.27Å; T210-S214 WeakPolarHBondContact CG2-OG 3.4Å; T210-L215 HydrophobicContact CG2-CD1 4.22Å; T210-L215 HydrophobicContact CG2-CD2 4Å; T210-L215 HydrophobicContact CG2-CG 3.92Å; T210-C229 HydrophobicContact CG2-CB 3.89Å; T210-C229 VanDerWaalsContact OG1-CB 3.23Å; T210-C229 WeakPolarHBondContact OG1-CB 3.24Å
211S88.5Confident86.2Confident55 Ų5569.2 Ų69.239%0.38539%0.392SS..BIsolated β-bridgetrans-72.4143.5176.970.40000111.1K213 S214S211-K213 VanDerWaalsContact C-N 3.25Å; S211-K213 PolarHBondContact O-N 3.31Å; S211-S214 PolarHBondContact O-N 3.47Å; S211-S214 VanDerWaalsContact O-N 3.1Å; S211-S214 PolarHBondContact O-OG 3.39Å; S211-S214 PolarHBondContact OG-N 2.77Å; S211-S214 PolarHBondContact OG-OG 3.45Å
212L86.8Confident86.2Confident10 Ų1065.8 Ų65.85%0.05237%0.372CS..G310 helixtrans-64.1-31.8-179.1-66.7-179.2000112.7V202 Q203 S214 L215 G216 V226 P227V202-L212 WeakPolarHBondContact O-CD1 3.29Å; Q203-L212 WeakPolarHBondContact O-CG 3.35Å; Q203-L212 PolarHBondContact O-N 3.05Å; L212-S214 VanDerWaalsContact C-N 3.26Å; L212-S214 PolarHBondContact O-N 3.45Å; L212-L215 HydrophobicContact CD2-CD1 4.32Å; L212-L215 PolarHBondContact O-N 3.39Å; L212-G216 PolarHBondContact O-N 3.45Å; L212-V226 HydrophobicContact CD2-CG1 4.15Å; L212-P227 HydrophobicContact CD2-CG 3.56Å
213K83.3Confident86.1Confident175 Ų17568.9 Ų68.976%0.76139%0.391SS*.G310 helixtrans-56.8-40.3173-66.6-173.9179.4-175.70112.1S211 L215 G216S211-K213 VanDerWaalsContact C-N 3.25Å; S211-K213 PolarHBondContact O-N 3.31Å; K213-L215 VanDerWaalsContact C-N 3.26Å; K213-L215 PolarHBondContact O-N 2.84Å; K213-G216 PolarHBondContact O-N 3.35Å
214S84.4Confident86.1Confident81 Ų8166.9 Ų66.957%0.56638%0.383SS*.G310 helixtrans-71.6-18.8178.568.30000113.9T210 S211 L212 G216T210-S214 VanDerWaalsContact CG2-OG 3.27Å; T210-S214 WeakPolarHBondContact CG2-OG 3.4Å; S211-S214 PolarHBondContact O-N 3.47Å; S211-S214 VanDerWaalsContact O-N 3.1Å; S211-S214 PolarHBondContact O-OG 3.39Å; S211-S214 PolarHBondContact OG-N 2.77Å; S211-S214 PolarHBondContact OG-OG 3.45Å; L212-S214 VanDerWaalsContact C-N 3.26Å; L212-S214 PolarHBondContact O-N 3.45Å; S214-G216 VanDerWaalsContact C-N 3.34Å
215L84.9Confident85.9Confident54 Ų5469.8 Ų69.828%0.28340%0.403SS..G310 helixtrans-89.10.6174.8-64.7172.6000112.8T210 L212 K213 V217 P227 C229T210-L215 HydrophobicContact CG2-CD1 4.22Å; T210-L215 HydrophobicContact CG2-CD2 4Å; T210-L215 HydrophobicContact CG2-CG 3.92Å; L212-L215 HydrophobicContact CD2-CD1 4.32Å; L212-L215 PolarHBondContact O-N 3.39Å; K213-L215 VanDerWaalsContact C-N 3.26Å; K213-L215 PolarHBondContact O-N 2.84Å; L215-V217 VanDerWaalsContact C-N 3.26Å; L215-V217 PolarHBondContact O-N 2.98Å; L215-P227 HydrophobicContact CB-CG 4.44Å; L215-P227 HydrophobicContact CD1-CB 4.26Å; L215-P227 HydrophobicContact CD1-CG 3.98Å; L215-C229 HydrophobicContact CD1-CB 4.31Å; L215-C229 HydrophobicContact CD2-CB 4.2Å
216G81.2Confident85.9Confident72 Ų7270.4 Ų70.474%0.74241%0.406SS*.THydrogen-bonded Turntrans70.515.6177.600000115L212 K213 S214L212-G216 PolarHBondContact O-N 3.45Å; K213-G216 PolarHBondContact O-N 3.35Å; S214-G216 VanDerWaalsContact C-N 3.34Å
217V81.8Confident85.9Confident67 Ų6769.2 Ų69.241%0.40640%0.399SS..  trans-114.3116.3-179.4-1780000109.9L215 P227L215-V217 VanDerWaalsContact C-N 3.26Å; L215-V217 PolarHBondContact O-N 2.98Å; V217-P227 HydrophobicContact CB-CG 4.05Å; V217-P227 HydrophobicContact CG1-CG 4.39Å; V217-P227 HydrophobicContact CG2-CB 4.45Å; V217-P227 HydrophobicContact CG2-CG 4.13Å
218E81.2Confident86Confident170 Ų17070.6 Ų70.679%0.79441%0.407SS*.  trans-99.7109.6174.4-167.5173.6-155.100110.4
219R87.8Confident86.1Confident18 Ų1869 Ų697%0.06839%0.388CS..  trans-81.3125.9178.1-64174.467.9-128.6-4.6109.5M197 P199 C222 D224M197-R219 PolarHBondContact O-NH1 3.49Å; M197-R219 PolarHBondContact O-NH2 3.35Å; P199-R219 HydrophobicContact CB-CB 4.35Å; P199-R219 WeakPolarHBondContact CB-O 3.49Å; P199-R219 HydrophobicContact CG-CB 4.19Å; R219-C222 PolarHBondContact NH2-O 2.93Å; R219-D224 HydrophobicContact CB-CB 4.12Å; R219-D224 HydrophobicContact CG-CB 4.06Å; R219-D224 PolarHBondContact NE-O 2.86Å; R219-D224 PolarHBondContact NH2-O 3.34Å
220K84.7Confident86.2Confident186 Ų18667.4 Ų67.481%0.80939%0.387SS*.  trans-98-31.6177.7-65.1-176.7-179.5-1800112.1D224K220-D224 PolarHBondContact N-OD2 3.2Å
221A85.5Confident86.3Confident37 Ų3773 Ų7331%0.30641%0.409SS..SBendtrans-124.2156.3-178.700000111.9T223 D224A221-T223 PolarHBondContact O-N 3.36Å; A221-D224 PolarHBondContact N-OD2 2.94Å; A221-D224 WeakPolarHBondContact O-CB 3.49Å; A221-D224 PolarHBondContact O-N 2.88Å; A221-D224 VanDerWaalsContact O-N 3.13Å
222C87.6Confident86.4Confident9 Ų975.4 Ų75.46%0.06142%0.417CS..THydrogen-bonded Turntrans-67.8-16.2176.361.90000114C178 H181 C195 M197 R219 D224C178-C222 HydrophobicContact CB-CB 4.45Å; H181-C222 PolarHBondContact CE1-SG 2.86Å; H181-C222 PolarHBondContact ND1-SG 3.04Å; H181-C222 VanDerWaalsContact ND1-SG 3.42Å; C195-C222 WeakPolarHBondContact SG-CB 3.42Å; M197-C222 HydrophobicContact CB-CB 4.16Å; M197-C222 WeakPolarHBondContact CB-O 3.41Å; M197-C222 WeakPolarHBondContact O-CA 3.24Å; R219-C222 PolarHBondContact NH2-O 2.93Å; C222-D224 VanDerWaalsContact C-N 3.35Å
223T86.7Confident86.6Confident93 Ų9375.1 Ų75.157%0.57142%0.416SS*.THydrogen-bonded Turntrans-82.3-14.7175.2460000112.8V180 A221V180-T223 HydrophobicContact CG1-CG2 4.38Å; V180-T223 HydrophobicContact CG2-CG2 4.44Å; A221-T223 PolarHBondContact O-N 3.36Å
224D89Confident86.9Confident50 Ų5069.2 Ų69.227%0.26740%0.396SS..SBendtrans-66.6136.2179.5-60.2-13.2000109.7R219 K220 A221 C222R219-D224 HydrophobicContact CB-CB 4.12Å; R219-D224 HydrophobicContact CG-CB 4.06Å; R219-D224 PolarHBondContact NE-O 2.86Å; R219-D224 PolarHBondContact NH2-O 3.34Å; K220-D224 PolarHBondContact N-OD2 3.2Å; A221-D224 PolarHBondContact N-OD2 2.94Å; A221-D224 WeakPolarHBondContact O-CB 3.49Å; A221-D224 PolarHBondContact O-N 2.88Å; A221-D224 VanDerWaalsContact O-N 3.13Å; C222-D224 VanDerWaalsContact C-N 3.35Å
225P86Confident87.1Confident112 Ų11266.7 Ų66.773%0.72738%0.378SS*.PPolyproline II helixtrans-60.8143.1-179.825.7-33.6000110.9
226V89.6Confident87.3Confident15 Ų1568.9 Ų68.99%0.09139%0.393CS..PPolyproline II helixtrans-89.8116.9174-1770000107.7M197 V202 P206 L212 H254M197-V226 HydrophobicContact CE-CG2 3.58Å; V202-V226 HydrophobicContact CG1-CG1 4.3Å; V202-V226 HydrophobicContact CG1-CG2 4.16Å; P206-V226 HydrophobicContact CG-CG1 4.33Å; L212-V226 HydrophobicContact CD2-CG1 4.15Å; V226-H254 PolarHBondContact O-CE1 3.39Å; V226-H254 PolarHBondContact O-NE2 2.62Å
227P88.8Confident87.7Confident32 Ų3265.7 Ų65.721%0.20836%0.36CS..PPolyproline II helixtrans-69.1147.1-179.628.9-36.7000112.2P206 L212 L215 V217P206-P227 WeakPolarHBondContact CD-O 3.12Å; L212-P227 HydrophobicContact CD2-CG 3.56Å; L215-P227 HydrophobicContact CB-CG 4.44Å; L215-P227 HydrophobicContact CD1-CB 4.26Å; L215-P227 HydrophobicContact CD1-CG 3.98Å; V217-P227 HydrophobicContact CB-CG 4.05Å; V217-P227 HydrophobicContact CG1-CG 4.39Å; V217-P227 HydrophobicContact CG2-CB 4.45Å; V217-P227 HydrophobicContact CG2-CG 4.13Å
228T89.4Confident87.8Confident38 Ų3867 Ų6723%0.23337%0.369CS..PPolyproline II helixtrans-86.4142.5169.652.10000110.1P206 N230 C252P206-T228 HydrophobicContact CG-CG2 4.28Å; T228-N230 PolarHBondContact O-N 2.84Å; T228-N230 PolarHBondContact OG1-OD1 3.44Å; T228-N230 VanDerWaalsContact OG1-OD1 3.06Å; T228-C252 WeakPolarHBondContact CG2-O 3.27Å
229C89.1Confident88Confident10 Ų1059 Ų597%0.06833%0.332CS..  trans-78.9-517867.70000114C205 C207 T210 L215 F231C205-C229 HydrophobicContact CB-CB 4.3Å; C207-C229 PolarHBondContact SG-SG 3.33Å; T210-C229 HydrophobicContact CG2-CB 3.89Å; T210-C229 VanDerWaalsContact OG1-CB 3.23Å; T210-C229 WeakPolarHBondContact OG1-CB 3.24Å; L215-C229 HydrophobicContact CD1-CB 4.31Å; L215-C229 HydrophobicContact CD2-CB 4.2Å; C229-F231 HydrophobicContact CB-CD2 3.81Å; C229-F231 HydrophobicContact CB-CE2 4.39Å; C229-F231 VanDerWaalsContact O-CD2 3.24Å; C229-F231 WeakPolarHBondContact O-CD2 3.45Å; C229-F231 PolarHBondContact O-N 2.88Å
230N86.6Confident87.7Confident109 Ų10959.5 Ų59.558%0.58334%0.338SS*.  trans59.10-177.6-63.8-21.3000116.9T228T228-N230 PolarHBondContact O-N 2.84Å; T228-N230 PolarHBondContact OG1-OD1 3.44Å; T228-N230 VanDerWaalsContact OG1-OD1 3.06Å
231F90Very high87.5Confident141 Ų14153 Ų5362%0.61831%0.312SS*.SBendtrans-74.5165.9167.5-60.1-68.2000111.9C229 C233 K251 C252C229-F231 HydrophobicContact CB-CD2 3.81Å; C229-F231 HydrophobicContact CB-CE2 4.39Å; C229-F231 VanDerWaalsContact O-CD2 3.24Å; C229-F231 WeakPolarHBondContact O-CD2 3.45Å; C229-F231 PolarHBondContact O-N 2.88Å; F231-C233 PolarHBondContact O-N 3.46Å; F231-K251 CarbonylContact O-C 3.55Å; F231-K251 WeakPolarHBondContact O-CA 3.2Å; F231-C252 PolarHBondContact O-N 3.24Å
232I90Very high87Confident105 Ų10557.2 Ų57.254%0.53834%0.337SS..BIsolated β-bridgetrans-59.3132.4170.4-59.9175.8000108.5S234I232-S234 PolarHBondContact O-N 3.33Å
233C90.6Very high86.7Confident4 Ų464.6 Ų64.63%0.02738%0.375CS..  trans-61.3-44.8-172.4-177.70000111.6F209 F231 C235 C248 R250F209-C233 VanDerWaalsContact CD2-O 3.29Å; F209-C233 WeakPolarHBondContact CD2-O 3.33Å; F209-C233 WeakPolarHBondContact CE2-O 3.42Å; F231-C233 PolarHBondContact O-N 3.46Å; C233-C235 PolarHBondContact O-N 3.05Å; C233-C235 PolarHBondContact SG-SG 2.89Å; C233-C248 HydrophobicContact CB-CB 3.93Å; C233-R250 WeakPolarHBondContact CB-O 3.24Å; C233-R250 PolarHBondContact N-O 3.19Å
234S89.1Confident86.4Confident50 Ų5067 Ų6735%0.3538%0.378SS..  trans54.29.9176.3-590000116.1I232 V236 C248I232-S234 PolarHBondContact O-N 3.33Å; S234-V236 PolarHBondContact O-N 2.77Å; S234-C248 WeakPolarHBondContact CA-O 3.45Å; S234-C248 PolarHBondContact N-O 3.17Å
235C89.1Confident86.2Confident29 Ų2968.1 Ų68.120%0.19639%0.388CS..PPolyproline II helixtrans-59.8137.2175.3-72.30000111.4C207 C233 L237 L247 C248C207-C235 PolarHBondContact O-SG 3.02Å; C233-C235 PolarHBondContact O-N 3.05Å; C233-C235 PolarHBondContact SG-SG 2.89Å; C235-L237 PolarHBondContact O-N 3.21Å; C235-L247 WeakPolarHBondContact O-CA 3.34Å; C235-C248 PolarHBondContact O-N 3.14Å
236V89.7Confident86.5Confident99 Ų9963.4 Ų63.460%0.636%0.356SS*.BIsolated β-bridgetrans-66.3121.8171.2-177.80000108.9S234 S240 P245 L247S234-V236 PolarHBondContact O-N 2.77Å; V236-S240 WeakPolarHBondContact CG1-OG 3.19Å; V236-P245 HydrophobicContact CG1-CB 4.17Å; V236-L247 HydrophobicContact CB-CD2 4.5Å; V236-L247 HydrophobicContact CG2-CD2 3.79Å
237L88.8Confident86.6Confident6 Ų666.9 Ų66.93%0.03137%0.374CS..PPolyproline II helixtrans-84.6146-174.6-61.2169.7000110.9C235 C239 S240 H246 C248 C257 C259C235-L237 PolarHBondContact O-N 3.21Å; L237-C239 VanDerWaalsContact CB-SG 3.54Å; L237-C239 PolarHBondContact O-N 3.49Å; L237-S240 WeakPolarHBondContact O-CB 3.44Å; L237-S240 PolarHBondContact O-N 3.34Å; L237-S240 PolarHBondContact O-OG 3.35Å; L237-H246 HydrophobicContact CB-CB 4.24Å; L237-H246 WeakPolarHBondContact CB-O 3.49Å; L237-H246 HydrophobicContact CD1-CB 4.01Å; L237-H246 WeakPolarHBondContact CG-O 3.47Å; L237-H246 PolarHBondContact N-O 3.35Å; L237-C248 HydrophobicContact CD2-CB 4.11Å; L237-C257 HydrophobicContact CD2-CB 3.19Å; L237-C259 HydrophobicContact CD1-CB 3.51Å
238P83.9Confident86.7Confident93 Ų9365.4 Ų65.460%0.60436%0.364SS*.THydrogen-bonded Turntrans-58.8-19176.2-26.433.9000115.5S240 L282 M286P238-S240 PolarHBondContact O-N 2.96Å; P238-L282 HydrophobicContact CB-CD2 4.25Å; P238-L282 HydrophobicContact CG-CD2 4.2Å; P238-M286 HydrophobicContact CB-CE 4.31Å
239C85.4Confident86.7Confident3 Ų371.5 Ų71.52%0.0239%0.39CS..THydrogen-bonded Turntrans-77.9-2.2174.259.70000113.9L237 C259 T263 C278 V281 L282L237-C239 VanDerWaalsContact CB-SG 3.54Å; L237-C239 PolarHBondContact O-N 3.49Å; C239-C259 VanDerWaalsContact SG-SG 3.69Å; C239-T263 HydrophobicContact CB-CG2 4.09Å; C239-T263 WeakPolarHBondContact O-CB 3.48Å; C239-T263 PolarHBondContact O-OG1 2.75Å; C239-C278 HydrophobicContact CB-CB 3.88Å; C239-V281 HydrophobicContact CB-CG1 4.41Å; C239-L282 HydrophobicContact CB-CD2 4.48Å
240S83Confident86.8Confident28 Ų2877.5 Ų77.520%0.19641%0.411CS..  trans-63.5136177-66.50000112V236 L237 P238 H246V236-S240 WeakPolarHBondContact CG1-OG 3.19Å; L237-S240 WeakPolarHBondContact O-CB 3.44Å; L237-S240 PolarHBondContact O-N 3.34Å; L237-S240 PolarHBondContact O-OG 3.35Å; P238-S240 PolarHBondContact O-N 2.96Å; S240-H246 PolarHBondContact OG-N 3.29Å; S240-H246 PolarHBondContact OG-O 3.4Å
241L80.6Confident87.1Confident50 Ų5079.5 Ų79.526%0.26242%0.415SS..BIsolated β-bridgetrans-86.2152.2165.8-64.5167.1000109.2D243 K244 F264L241-D243 PolarHBondContact O-N 3.36Å; L241-K244 PolarHBondContact N-O 2.8Å; L241-K244 CarbonylContact O-C 3.54Å; L241-K244 PolarHBondContact O-N 3.36Å; L241-F264 HydrophobicContact CD1-CD2 3.82Å
242P74.5Confident87.1Confident126 Ų12673.1 Ų73.182%0.81839%0.388SS*.THydrogen-bonded Turntrans-52.7-40.2-179.8-2734.6000113.5
243D80.4Confident87.2Confident163 Ų16369.4 Ų69.487%0.87237%0.368SS*.THydrogen-bonded Turntrans-88-15.1-179-57.1-41.8000113.6L241L241-D243 PolarHBondContact O-N 3.36Å
244K80.9Confident87.2Confident144 Ų14475 Ų7563%0.62639%0.393SS*.BIsolated β-bridgetrans-141.383.6-176.6-165.1178-177.4-177.90110.7L241L241-K244 PolarHBondContact N-O 2.8Å; L241-K244 CarbonylContact O-C 3.54Å; L241-K244 PolarHBondContact O-N 3.36Å
245P85.3Confident87Confident73 Ų7375.4 Ų75.447%0.47441%0.406SS..  trans-72.1135.4179.528.2-33.3000111.9V236V236-P245 HydrophobicContact CG1-CB 4.17Å
246H91.4Very high86.8Confident13 Ų1379.9 Ų79.96%0.0643%0.434CS..  trans-90125.4169.1-68.5174.4000109.1L237 S240 L261 T262 C278L237-H246 HydrophobicContact CB-CB 4.24Å; L237-H246 WeakPolarHBondContact CB-O 3.49Å; L237-H246 HydrophobicContact CD1-CB 4.01Å; L237-H246 WeakPolarHBondContact CG-O 3.47Å; L237-H246 PolarHBondContact N-O 3.35Å; S240-H246 PolarHBondContact OG-N 3.29Å; S240-H246 PolarHBondContact OG-O 3.4Å; H246-L261 HydrophobicContact CB-CD1 4.36Å; H246-T262 PolarHBondContact CE1-O 2.94Å; H246-C278 PolarHBondContact CE1-SG 3.05Å; H246-C278 PolarHBondContact ND1-SG 3.37Å
247L91.2Very high86.8Confident89 Ų8976.8 Ų76.847%0.46642%0.416SS..BIsolated β-bridgetrans-104.4140.9178.6-53.6179.7000110.3C235 V236 Q249C235-L247 WeakPolarHBondContact O-CA 3.34Å; V236-L247 HydrophobicContact CB-CD2 4.5Å; V236-L247 HydrophobicContact CG2-CD2 3.79Å; L247-Q249 PolarHBondContact O-N 3.28Å
248C91.9Very high86.8Confident1 Ų178.8 Ų78.81%0.00743%0.431CS..  trans-67.3122.1176.4-1730000111.4C233 S234 C235 L237 C257C233-C248 HydrophobicContact CB-CB 3.93Å; S234-C248 WeakPolarHBondContact CA-O 3.45Å; S234-C248 PolarHBondContact N-O 3.17Å; C235-C248 PolarHBondContact O-N 3.14Å; L237-C248 HydrophobicContact CD2-CB 4.11Å; C248-C257 HydrophobicContact CB-CB 4.16Å
249Q90.4Very high87.1Confident165 Ų16574.8 Ų74.877%0.77141%0.405SS*.  trans-93-2-177.8-63.3-178.2-1.200114.3L247L247-Q249 PolarHBondContact O-N 3.28Å
250R90.9Very high87.2Confident136 Ų13681.9 Ų81.951%0.51344%0.443SS..SBendtrans-83.1154.9179.6-67.5178.963.3-179.3-0.7110.9C233 S258C233-R250 WeakPolarHBondContact CB-O 3.24Å; C233-R250 PolarHBondContact N-O 3.19Å; R250-S258 VanDerWaalsContact CD-OG 3.24Å; R250-S258 WeakPolarHBondContact CD-OG 3.28Å; R250-S258 PolarHBondContact NH1-OG 3.05Å
251K91.4Very high87.6Confident151 Ų15184.6 Ų84.666%0.65746%0.455SS*.BIsolated β-bridgetrans-56.5150.6165.7-65.3-174.6-179.2-177.80110.3F231 H253F231-K251 CarbonylContact O-C 3.55Å; F231-K251 WeakPolarHBondContact O-CA 3.2Å; K251-H253 PolarHBondContact O-CD2 2.83Å; K251-H253 PolarHBondContact O-N 2.85Å; K251-H253 VanDerWaalsContact O-N 3.16Å
252C90.8Very high87.9Confident8 Ų886.7 Ų86.75%0.05447%0.47CS..SBendtrans-46.7122.8177.2-178.30000110C207 T228 F231C207-C252 HydrophobicContact CB-CB 4.48Å; C207-C252 VanDerWaalsContact SG-SG 3.68Å; T228-C252 WeakPolarHBondContact CG2-O 3.27Å; F231-C252 PolarHBondContact O-N 3.24Å
253H92.2Very high88.6Confident26 Ų2681 Ų8112%0.1243%0.433CS..  trans-135.9164.4-171.463.879.9000110.1P206 K251 G255 P256P206-H253 WeakPolarHBondContact CB-O 3.03Å; K251-H253 PolarHBondContact O-CD2 2.83Å; K251-H253 PolarHBondContact O-N 2.85Å; K251-H253 VanDerWaalsContact O-N 3.16Å; H253-G255 PolarHBondContact CE1-O 2.93Å; H253-P256 PolarHBondContact CE1-O 3.43Å
254H89.5Confident88.8Confident122 Ų12278.1 Ų78.157%0.56541%0.413SS*.SBendtrans-84.7151.5169-66.9-71.4000110.8V226V226-H254 PolarHBondContact O-CE1 3.39Å; V226-H254 PolarHBondContact O-NE2 2.62Å
255G85.8Confident88.8Confident59 Ų5972.6 Ų72.661%0.60839%0.389SS*.SBendtrans82.7-174.5178.700000114.9H253H253-G255 PolarHBondContact CE1-O 2.93Å
256P85.6Confident88.7Confident123 Ų12374.6 Ų74.680%0.79939%0.392SS*.PPolyproline II helixtrans-68.2144.3-174.728.6-34.7000112.2H253H253-P256 PolarHBondContact CE1-O 3.43Å
257C89.5Confident88.4Confident33 Ų3374.2 Ų74.222%0.22339%0.391CS..PPolyproline II helixtrans-72.1144.7175.8-65.10000111.5L237 C248L237-C257 HydrophobicContact CD2-CB 3.19Å; C248-C257 HydrophobicContact CB-CB 4.16Å
258S88.2Confident88.1Confident49 Ų4974.4 Ų74.434%0.34339%0.385SS..PPolyproline II helixtrans-100.5149.8175.956.70000111.8R250R250-S258 VanDerWaalsContact CD-OG 3.24Å; R250-S258 WeakPolarHBondContact CD-OG 3.28Å; R250-S258 PolarHBondContact NH1-OG 3.05Å
259C90Very high87.6Confident9 Ų976 Ų766%0.06140%0.396CS..  trans-142.8124.7178.9-172.10000111.4L237 C239 C278 S279 L282L237-C259 HydrophobicContact CD1-CB 3.51Å; C239-C259 VanDerWaalsContact SG-SG 3.69Å; C259-C278 HydrophobicContact CB-CB 3.6Å; C259-C278 WeakPolarHBondContact O-CB 3.48Å; C259-C278 WeakPolarHBondContact SG-CB 3.45Å; C259-C278 VanDerWaalsContact SG-SG 3.69Å; C259-S279 PolarHBondContact O-N 3.41Å; C259-L282 HydrophobicContact CB-CD1 3.59Å
260D87.9Confident87.1Confident152 Ų15270.6 Ų70.681%0.81338%0.384SS*.  trans-98.21.7-178.9-58.7-46.2000113.6
261L90.5Very high86.7Confident84 Ų8468 Ų6844%0.4439%0.388SS..SBendtrans-76.9172.6177.3-59.8176.8000111.6H246 C278H246-L261 HydrophobicContact CB-CD1 4.36Å; L261-C278 WeakPolarHBondContact O-CB 3.3Å; L261-C278 PolarHBondContact O-N 3.34Å; L261-C278 PolarHBondContact O-SG 3.33Å
262T88.1Confident86.3Confident94 Ų9462.2 Ų62.258%0.57737%0.366SS*.EExtended strand (participates in β ladder)trans-106.3144.1171.149.10000110.4H246 V276 K277H246-T262 PolarHBondContact CE1-O 2.94Å; T262-V276 WeakPolarHBondContact CA-O 3.45Å; T262-K277 HydrophobicContact CG2-CG 4.44Å
263T88.2Confident86Confident7 Ų768.3 Ų68.34%0.04339%0.391CS..EExtended strand (participates in β ladder)trans-132.6174.4176.6-1690000109.9C239 S275 V276 V281C239-T263 HydrophobicContact CB-CG2 4.09Å; C239-T263 WeakPolarHBondContact O-CB 3.48Å; C239-T263 PolarHBondContact O-OG1 2.75Å; T263-S275 CarbonylContact O-C 3.48Å; T263-S275 WeakPolarHBondContact O-CA 2.84Å; T263-V276 HydrophobicContact CG2-CG2 4.17Å; T263-V276 PolarHBondContact N-O 3.5Å; T263-V276 PolarHBondContact O-N 3.37Å; T263-V276 VanDerWaalsContact O-O 3.11Å; T263-V281 HydrophobicContact CG2-CB 4.48Å; T263-V281 HydrophobicContact CG2-CG2 3.8Å
264F84.3Confident85.7Confident102 Ų10271.6 Ų71.645%0.44740%0.403SS..EExtended strand (participates in β ladder)trans-107.8135.7179.1-60.6-74.5000111.2L241 F273 R274L241-F264 HydrophobicContact CD1-CD2 3.82Å; F264-F273 HydrophobicContact CB-CD2 4.43Å; F264-F273 AromaticContact CD1-CD2 3.8Å; F264-F273 HydrophobicContact CD1-CD2 3.8Å; F264-F273 HydrophobicContact CD1-CE2 4.09Å; F264-F273 HydrophobicContact CE1-CD2 4.4Å; F264-F273 HydrophobicContact CE1-CE2 4.24Å; F264-F273 HydrophobicContact CG-CD2 4.28Å; F264-R274 WeakPolarHBondContact CA-O 3.07Å
265E82.2Confident85.5Confident28 Ų2869.8 Ų69.813%0.13140%0.404CS..EExtended strand (participates in β ladder)trans-111139.8169.567.3176.3-162.600111.2F273 R274 V276 W293E265-F273 VanDerWaalsContact O-CA 3.25Å; E265-F273 WeakPolarHBondContact O-CA 3.4Å; E265-F273 WeakPolarHBondContact O-CB 3.49Å; E265-R274 HydrophobicContact CG-CG 3.81Å; E265-R274 PolarHBondContact N-O 3.46Å; E265-R274 PolarHBondContact O-N 3.49Å; E265-R274 IonicContact OE1-CZ 2.87Å; E265-R274 IonicContact OE1-NE 3.31Å; E265-R274 PolarHBondContact OE1-NE 2.93Å; E265-R274 IonicContact OE1-NH2 3.27Å; E265-R274 PolarHBondContact OE1-NH2 2.66Å; E265-V276 HydrophobicContact CB-CG2 4.15Å; E265-V276 HydrophobicContact CG-CG1 3.91Å; E265-V276 HydrophobicContact CG-CG2 3.98Å; E265-W293 VanDerWaalsContact OE1-CB 3.28Å; E265-W293 WeakPolarHBondContact OE1-CB 3.33Å
266H83.3Confident85.6Confident116 Ų11667.8 Ų67.854%0.53738%0.38SS..EExtended strand (participates in β ladder)trans-87.4143.7178.1-68.879.2000110.6
267C85.1Confident85.8Confident4 Ų468.7 Ų68.73%0.02737%0.371CS..  trans-59.9149.1169.9179.70000110.9C269 G270 S272 W293 C295C267-C269 PolarHBondContact O-N 3.44Å; C267-C269 VanDerWaalsContact O-N 3.14Å; C267-C269 PolarHBondContact SG-N 3.21Å; C267-C269 PolarHBondContact SG-SG 3.33Å; C267-G270 WeakPolarHBondContact O-CA 3.26Å; C267-G270 PolarHBondContact O-N 3.09Å; C267-S272 WeakPolarHBondContact CB-O 3.45Å; C267-S272 PolarHBondContact N-O 3.38Å; C267-W293 CarbonylContact C-O 3.57Å; C267-W293 VanDerWaalsContact CA-O 3.3Å; C267-W293 WeakPolarHBondContact CA-O 3.49Å; C267-W293 HydrophobicContact CB-CE3 3.78Å; C267-W293 HydrophobicContact CB-CZ3 3.67Å; C267-C295 HydrophobicContact CB-CB 4.18Å; C267-C295 WeakPolarHBondContact SG-CB 3.18Å; C267-C295 PolarHBondContact SG-N 3.22Å; C267-C295 PolarHBondContact SG-SG 3.38Å
268R83.6Confident85.8Confident94 Ų9467.1 Ų67.136%0.35536%0.361SS..THydrogen-bonded Turntrans-52.5-32.3173.1-173.2176.8171.1-179.1-5.7114R290 L292 W293 T294 I316R268-R290 PolarHBondContact NH1-O 3.38Å; R268-L292 HydrophobicContact CB-CB 4.03Å; R268-W293 PolarHBondContact N-O 3.3Å; R268-T294 HydrophobicContact CB-CG2 4.3Å; R268-I316 HydrophobicContact CG-CG2 3.88Å
269C81.4Confident85.7Confident33 Ų3367.6 Ų67.622%0.22336%0.364CS..THydrogen-bonded Turntrans-88.3-7.1174.2720000114.2C267 S271 C295 C315C267-C269 PolarHBondContact O-N 3.44Å; C267-C269 VanDerWaalsContact O-N 3.14Å; C267-C269 PolarHBondContact SG-N 3.21Å; C267-C269 PolarHBondContact SG-SG 3.33Å; C269-S271 VanDerWaalsContact C-N 3.27Å; C269-S271 PolarHBondContact O-N 3.04Å; C269-S271 PolarHBondContact SG-OG 3.19Å; C269-C295 PolarHBondContact SG-SG 3.27Å; C269-C315 VanDerWaalsContact CB-O 3.32Å; C269-C315 WeakPolarHBondContact CB-O 3.39Å
270G81.5Confident85.3Confident52 Ų5270.1 Ų70.154%0.53638%0.379SS..SBendtrans79.3-6.7-177.800000115.8C267 S272C267-G270 WeakPolarHBondContact O-CA 3.26Å; C267-G270 PolarHBondContact O-N 3.09Å; G270-S272 PolarHBondContact O-N 3.25Å
271S81.3Confident85Confident83 Ų8364.8 Ų64.858%0.5835%0.352SS*.SBendtrans-77.3-15.9-171.5-50.10000115.4C269C269-S271 VanDerWaalsContact C-N 3.27Å; C269-S271 PolarHBondContact O-N 3.04Å; C269-S271 PolarHBondContact SG-OG 3.19Å
272S83.2Confident84.5Confident28 Ų2862.9 Ų62.920%0.19634%0.342CS..  trans-149158.3-178.560.80000110.4C267 G270 W293 C295C267-S272 WeakPolarHBondContact CB-O 3.45Å; C267-S272 PolarHBondContact N-O 3.38Å; G270-S272 PolarHBondContact O-N 3.25Å; S272-W293 VanDerWaalsContact OG-CH2 3.26Å; S272-W293 WeakPolarHBondContact OG-CH2 3.35Å; S272-W293 VanDerWaalsContact OG-CZ3 3.26Å; S272-W293 WeakPolarHBondContact OG-CZ3 3.42Å; S272-C295 WeakPolarHBondContact OG-CB 3.45Å
273F85.1Confident84Confident136 Ų13663 Ų6360%0.59635%0.347SS*.EExtended strand (participates in β ladder)trans-131.2160.8174.664.2-86000109.8F264 E265F264-F273 HydrophobicContact CB-CD2 4.43Å; F264-F273 AromaticContact CD1-CD2 3.8Å; F264-F273 HydrophobicContact CD1-CD2 3.8Å; F264-F273 HydrophobicContact CD1-CE2 4.09Å; F264-F273 HydrophobicContact CE1-CD2 4.4Å; F264-F273 HydrophobicContact CE1-CE2 4.24Å; F264-F273 HydrophobicContact CG-CD2 4.28Å; E265-F273 VanDerWaalsContact O-CA 3.25Å; E265-F273 WeakPolarHBondContact O-CA 3.4Å; E265-F273 WeakPolarHBondContact O-CB 3.49Å
274R86.2Confident83.3Confident95 Ų9567.9 Ų67.936%0.35836%0.364SS..EExtended strand (participates in β ladder)trans-140.3153.7172.866.7172.9-174.71731.6111.3F264 E265 V276 W293F264-R274 WeakPolarHBondContact CA-O 3.07Å; E265-R274 HydrophobicContact CG-CG 3.81Å; E265-R274 PolarHBondContact N-O 3.46Å; E265-R274 PolarHBondContact O-N 3.49Å; E265-R274 IonicContact OE1-CZ 2.87Å; E265-R274 IonicContact OE1-NE 3.31Å; E265-R274 PolarHBondContact OE1-NE 2.93Å; E265-R274 IonicContact OE1-NH2 3.27Å; E265-R274 PolarHBondContact OE1-NH2 2.66Å; R274-V276 HydrophobicContact CG-CG1 4.17Å; R274-W293 HydrophobicContact CG-CD2 4.31Å; R274-W293 HydrophobicContact CG-CE3 4.25Å; R274-W293 HydrophobicContact CG-CZ3 4.44Å; R274-W293 VanDerWaalsContact CZ-CD1 3.41Å
275S85.2Confident82.2Confident84 Ų8465.1 Ų65.159%0.58737%0.365SS*.EExtended strand (participates in β ladder)trans-79.1131.9171.956.60000110.8T263T263-S275 CarbonylContact O-C 3.48Å; T263-S275 WeakPolarHBondContact O-CA 2.84Å
276V87.7Confident80.8Confident18 Ų1872.5 Ų72.511%0.10940%0.402CS..EExtended strand (participates in β ladder)trans-132.5151.1177.6-71.10000110.5T262 T263 E265 R274 V281T262-V276 WeakPolarHBondContact CA-O 3.45Å; T263-V276 HydrophobicContact CG2-CG2 4.17Å; T263-V276 PolarHBondContact N-O 3.5Å; T263-V276 PolarHBondContact O-N 3.37Å; T263-V276 VanDerWaalsContact O-O 3.11Å; E265-V276 HydrophobicContact CB-CG2 4.15Å; E265-V276 HydrophobicContact CG-CG1 3.91Å; E265-V276 HydrophobicContact CG-CG2 3.98Å; R274-V276 HydrophobicContact CG-CG1 4.17Å; V276-V281 HydrophobicContact CB-CG2 4.35Å; V276-V281 HydrophobicContact CG2-CG2 3.41Å; V276-V281 VanDerWaalsContact CG2-CG2 3.41Å
277K90Very high79.3Confident141 Ų14170.9 Ų70.961%0.61340%0.396SS*.EExtended strand (participates in β ladder)trans-66.5138.2172.9-70.1-172177.1-176.20109.8T262 S279 T280 V281T262-K277 HydrophobicContact CG2-CG 4.44Å; K277-S279 PolarHBondContact O-N 3.05Å; K277-T280 WeakPolarHBondContact O-CB 3.41Å; K277-T280 PolarHBondContact O-N 3.32Å; K277-T280 VanDerWaalsContact O-N 3.09Å; K277-V281 PolarHBondContact O-N 2.84Å
278C88.6Confident77.2Confident0 Ų075.2 Ų75.20%043%0.426CS..Hα-helixtrans-61-35.3179.5-70.90000112.1C239 H246 C259 L261 T280 V281 L282C239-C278 HydrophobicContact CB-CB 3.88Å; H246-C278 PolarHBondContact CE1-SG 3.05Å; H246-C278 PolarHBondContact ND1-SG 3.37Å; C259-C278 HydrophobicContact CB-CB 3.6Å; C259-C278 WeakPolarHBondContact O-CB 3.48Å; C259-C278 WeakPolarHBondContact SG-CB 3.45Å; C259-C278 VanDerWaalsContact SG-SG 3.69Å; L261-C278 WeakPolarHBondContact O-CB 3.3Å; L261-C278 PolarHBondContact O-N 3.34Å; L261-C278 PolarHBondContact O-SG 3.33Å; C278-T280 PolarHBondContact O-N 3.3Å; C278-V281 PolarHBondContact O-N 3.35Å; C278-L282 WeakPolarHBondContact O-CB 3.49Å; C278-L282 VanDerWaalsContact O-CG 3.28Å; C278-L282 WeakPolarHBondContact O-CG 3.39Å; C278-L282 PolarHBondContact O-N 3.34Å
279S85.3Confident75.7Confident59 Ų5981 Ų8141%0.41345%0.447SS..Hα-helixtrans-54.5-39.9174.556.70000112.8C259 K277 S283C259-S279 PolarHBondContact O-N 3.41Å; K277-S279 PolarHBondContact O-N 3.05Å; S279-S283 WeakPolarHBondContact O-CB 3.41Å; S279-S283 PolarHBondContact O-N 3.09Å; S279-S283 PolarHBondContact O-OG 2.82Å
280T83.3Confident74.2Confident62 Ų6289 Ų8938%0.3847%0.473SS..Hα-helixtrans-69.9-35.3176.5-490000112.5K277 C278 S283 R284K277-T280 WeakPolarHBondContact O-CB 3.41Å; K277-T280 PolarHBondContact O-N 3.32Å; K277-T280 VanDerWaalsContact O-N 3.09Å; C278-T280 PolarHBondContact O-N 3.3Å; T280-S283 WeakPolarHBondContact CA-OG 3.28Å; T280-S283 PolarHBondContact O-OG 3Å; T280-R284 WeakPolarHBondContact O-CD 3.31Å; T280-R284 VanDerWaalsContact O-CG 3.26Å; T280-R284 WeakPolarHBondContact O-CG 3.39Å; T280-R284 PolarHBondContact O-N 3.16Å
281V81.2Confident73Confident40 Ų4092.2 Ų92.224%0.24247%0.474CS..Hα-helixtrans-71-43.9176.51780000110.5C239 T263 V276 K277 C278 R284C239-V281 HydrophobicContact CB-CG1 4.41Å; T263-V281 HydrophobicContact CG2-CB 4.48Å; T263-V281 HydrophobicContact CG2-CG2 3.8Å; V276-V281 HydrophobicContact CB-CG2 4.35Å; V276-V281 HydrophobicContact CG2-CG2 3.41Å; V276-V281 VanDerWaalsContact CG2-CG2 3.41Å; K277-V281 PolarHBondContact O-N 2.84Å; C278-V281 PolarHBondContact O-N 3.35Å; V281-R284 PolarHBondContact O-N 3.06Å
282L79.7Confident72.4Confident44 Ų4491.5 Ų91.523%0.2346%0.463CS..Hα-helixtrans-66.3-37.2179.5-67.9171.5000112.2P238 C239 C259 C278 R284 G285P238-L282 HydrophobicContact CB-CD2 4.25Å; P238-L282 HydrophobicContact CG-CD2 4.2Å; C239-L282 HydrophobicContact CB-CD2 4.48Å; C259-L282 HydrophobicContact CB-CD1 3.59Å; C278-L282 WeakPolarHBondContact O-CB 3.49Å; C278-L282 VanDerWaalsContact O-CG 3.28Å; C278-L282 WeakPolarHBondContact O-CG 3.39Å; C278-L282 PolarHBondContact O-N 3.34Å; L282-R284 VanDerWaalsContact C-N 3.34Å; L282-G285 PolarHBondContact O-N 3.28Å
283S77.4Confident72.2Confident96 Ų9693.1 Ų93.167%0.67147%0.465SS*.Hα-helixtrans-70.2-28.8177.762.80000113.4S279 T280 G285S279-S283 WeakPolarHBondContact O-CB 3.41Å; S279-S283 PolarHBondContact O-N 3.09Å; S279-S283 PolarHBondContact O-OG 2.82Å; T280-S283 WeakPolarHBondContact CA-OG 3.28Å; T280-S283 PolarHBondContact O-OG 3Å; S283-G285 VanDerWaalsContact C-N 3.26Å; S283-G285 PolarHBondContact O-N 3.38Å
284R74.5Confident72.1Confident110 Ų11090.4 Ų90.442%0.41546%0.46SS..Hα-helixtrans-71.7-21.3177.4-72.4170.1101.2123.63.1111.7T280 V281 L282 I287T280-R284 WeakPolarHBondContact O-CD 3.31Å; T280-R284 VanDerWaalsContact O-CG 3.26Å; T280-R284 WeakPolarHBondContact O-CG 3.39Å; T280-R284 PolarHBondContact O-N 3.16Å; V281-R284 PolarHBondContact O-N 3.06Å; L282-R284 VanDerWaalsContact C-N 3.34Å; R284-I287 WeakPolarHBondContact O-CD1 3.21Å; R284-I287 WeakPolarHBondContact O-CG1 3.33Å
285G61.2Low72Confident45 Ų4586.2 Ų86.246%0.46445%0.445SS..  trans65.5165.5-170.200000111.8L282 S283 I287L282-G285 PolarHBondContact O-N 3.28Å; S283-G285 VanDerWaalsContact C-N 3.26Å; S283-G285 PolarHBondContact O-N 3.38Å; G285-I287 PolarHBondContact O-N 3Å
286M52.9Low72Confident183 Ų18393.3 Ų93.390%0.90146%0.459SS*.SBendtrans-68.574.1170.5-77.5-175.8-170.400109.5P238P238-M286 HydrophobicContact CB-CE 4.31Å
287I51.5Low72Confident81 Ų8195.8 Ų95.842%0.41547%0.474SS..  trans-79.9137.6175.5-64.1169000108.9R284 G285 E291R284-I287 WeakPolarHBondContact O-CD1 3.21Å; R284-I287 WeakPolarHBondContact O-CG1 3.33Å; G285-I287 PolarHBondContact O-N 3Å; I287-E291 WeakPolarHBondContact CD1-OE2 3.48Å; I287-E291 HydrophobicContact CG2-CB 3.95Å; I287-E291 HydrophobicContact CG2-CG 4.01Å; I287-E291 WeakPolarHBondContact CG2-OE2 3.41Å
288C41Very low71.9Confident96 Ų9692.4 Ų92.465%0.64947%0.465SS*.  trans-27.1139.2169.9-75.30000113.8R290 E291C288-R290 PolarHBondContact O-N 3.49Å; C288-E291 PolarHBondContact O-N 3.48Å
289R50.7Low71.8Confident215 Ų21594 Ų9481%0.81148%0.476SS*.G310 helixtrans-44.8-18.8177.5-76.6-168.6-175.6-1612.4115.8E291 L292R289-E291 VanDerWaalsContact C-N 3.33Å; R289-E291 PolarHBondContact O-N 3.06Å; R289-L292 HydrophobicContact CB-CD1 3.99Å; R289-L292 HydrophobicContact CG-CD1 3.97Å; R289-L292 WeakPolarHBondContact O-CG 3.25Å; R289-L292 PolarHBondContact O-N 2.69Å
290R50.2Low71.9Confident202 Ų20293.3 Ų93.376%0.76248%0.477SS*.G310 helixtrans-63.4-29.8177.6-101.6-175-102.7-178.4-4.9114.2R268 C288R268-R290 PolarHBondContact NH1-O 3.38Å; C288-R290 PolarHBondContact O-N 3.49Å
291E56.9Low72.1Confident119 Ų11995.9 Ų95.956%0.55648%0.483SS*.G310 helixtrans-100.410.3-179.2-69-176.8-158.600114.2I287 C288 R289I287-E291 WeakPolarHBondContact CD1-OE2 3.48Å; I287-E291 HydrophobicContact CG2-CB 3.95Å; I287-E291 HydrophobicContact CG2-CG 4.01Å; I287-E291 WeakPolarHBondContact CG2-OE2 3.41Å; C288-E291 PolarHBondContact O-N 3.48Å; R289-E291 VanDerWaalsContact C-N 3.33Å; R289-E291 PolarHBondContact O-N 3.06Å
292L68.2Low72.4Confident67 Ų67101.6 Ų101.635%0.35150%0.5SS..SBendtrans-61.5145.8171-68.3173.5000110.5R268 R289 T294R268-L292 HydrophobicContact CB-CB 4.03Å; R289-L292 HydrophobicContact CB-CD1 3.99Å; R289-L292 HydrophobicContact CG-CD1 3.97Å; R289-L292 WeakPolarHBondContact O-CG 3.25Å; R289-L292 PolarHBondContact O-N 2.69Å; L292-T294 PolarHBondContact O-N 3.14Å
293W79.8Confident72.9Confident63 Ų63101 Ų10124%0.23950%0.497CS..  trans-51.8136.9176.4169.571.6000111.7E265 C267 R268 S272 R274 C295E265-W293 VanDerWaalsContact OE1-CB 3.28Å; E265-W293 WeakPolarHBondContact OE1-CB 3.33Å; C267-W293 CarbonylContact C-O 3.57Å; C267-W293 VanDerWaalsContact CA-O 3.3Å; C267-W293 WeakPolarHBondContact CA-O 3.49Å; C267-W293 HydrophobicContact CB-CE3 3.78Å; C267-W293 HydrophobicContact CB-CZ3 3.67Å; R268-W293 PolarHBondContact N-O 3.3Å; S272-W293 VanDerWaalsContact OG-CH2 3.26Å; S272-W293 WeakPolarHBondContact OG-CH2 3.35Å; S272-W293 VanDerWaalsContact OG-CZ3 3.26Å; S272-W293 WeakPolarHBondContact OG-CZ3 3.42Å; R274-W293 HydrophobicContact CG-CD2 4.31Å; R274-W293 HydrophobicContact CG-CE3 4.25Å; R274-W293 HydrophobicContact CG-CZ3 4.44Å; R274-W293 VanDerWaalsContact CZ-CD1 3.41Å; W293-C295 HydrophobicContact CH2-CB 3.91Å; W293-C295 HydrophobicContact CZ2-CB 4.27Å; W293-C295 HydrophobicContact CZ3-CB 4.3Å
294T82.1Confident73.2Confident79 Ų7999.4 Ų99.449%0.48549%0.486SS..  trans-104.1132.1178.251.30000110.5R268 L292R268-T294 HydrophobicContact CB-CG2 4.3Å; L292-T294 PolarHBondContact O-N 3.14Å
295C84.6Confident73.7Confident7 Ų794.3 Ų94.35%0.04747%0.467CS..  trans-86169.8175.575.90000111.6C267 C269 S272 W293 V297 C314C267-C295 HydrophobicContact CB-CB 4.18Å; C267-C295 WeakPolarHBondContact SG-CB 3.18Å; C267-C295 PolarHBondContact SG-N 3.22Å; C267-C295 PolarHBondContact SG-SG 3.38Å; C269-C295 PolarHBondContact SG-SG 3.27Å; S272-C295 WeakPolarHBondContact OG-CB 3.45Å; W293-C295 HydrophobicContact CH2-CB 3.91Å; W293-C295 HydrophobicContact CZ2-CB 4.27Å; W293-C295 HydrophobicContact CZ3-CB 4.3Å; C295-V297 HydrophobicContact CB-CG2 4.26Å; C295-V297 PolarHBondContact SG-N 3.47Å; C295-V297 VanDerWaalsContact SG-N 3.42Å; C295-C314 WeakPolarHBondContact O-CB 3.48Å
296R85.8Confident74.7Confident232 Ų23293.4 Ų93.488%0.87546%0.458SS*.  trans-101.720.5171.8-61.3-171.7-177.2-138.92.4113F313R296-F313 WeakPolarHBondContact O-CD1 3.43Å; R296-F313 WeakPolarHBondContact O-CE1 3.28Å
297V86.7Confident76.2Confident71 Ų7191.3 Ų91.343%0.4344%0.444SS..  trans-77.9131.5176.8-176.30000109.3C295 F313 C314C295-V297 HydrophobicContact CB-CG2 4.26Å; C295-V297 PolarHBondContact SG-N 3.47Å; C295-V297 VanDerWaalsContact SG-N 3.42Å; V297-F313 WeakPolarHBondContact O-CA 3.5Å; V297-C314 PolarHBondContact O-N 3.49Å
298V88.4Confident77.9Confident70 Ų7090.4 Ų90.442%0.42444%0.438SS..BIsolated β-bridgetrans-75136174-177.80000109.3G300 F313V298-G300 PolarHBondContact O-N 3.48Å; V298-F313 HydrophobicContact CG2-CD1 3.75Å; V298-F313 HydrophobicContact CG2-CE1 3.44Å; V298-F313 VanDerWaalsContact CG2-CE1 3.44Å; V298-F313 HydrophobicContact CG2-CZ 4.27Å
299C86.3Confident80.3Confident34 Ų3489.3 Ų89.323%0.2343%0.428CS..  trans-57.9-48.8-176.1-176.80000114.7K301 C310 T312 C315 H320C299-K301 PolarHBondContact O-N 3.45Å; C299-C310 HydrophobicContact CB-CB 3.83Å; C299-T312 WeakPolarHBondContact CB-O 3.48Å; C299-T312 PolarHBondContact N-O 3.16Å; C299-T312 VanDerWaalsContact N-O 3.08Å; C299-C315 HydrophobicContact CB-CB 3.42Å; C299-C315 VanDerWaalsContact CB-CB 3.42Å; C299-C315 VanDerWaalsContact SG-CB 3.57Å; C299-H320 PolarHBondContact SG-NE2 2.85Å
300G87.3Confident82.1Confident43 Ų4379.5 Ų79.544%0.44339%0.392SS..  trans70-8.7179.400000116.2V298 C310V298-G300 PolarHBondContact O-N 3.48Å; G300-C310 PolarHBondContact N-O 3.47Å
301K87Confident83.9Confident117 Ų11778.1 Ų78.151%0.50939%0.392SS..PPolyproline II helixtrans-62.3141.9177.3-70.7-175.1-175.5-175.40111.7C299 V309 C310C299-K301 PolarHBondContact O-N 3.45Å; K301-V309 WeakPolarHBondContact O-CA 3.42Å; K301-C310 WeakPolarHBondContact O-CB 3.42Å; K301-C310 PolarHBondContact O-N 2.89Å
302R89.2Confident85.4Confident159 Ų15976.1 Ų76.160%0.639%0.388SS*.BIsolated β-bridgetrans-66.7136.5177.4-69.4-173.6-178.2-173.72.1110.5H308R302-H308 CarbonylContact C-O 3.53Å; R302-H308 WeakPolarHBondContact CA-O 3.03Å
303L88.7Confident86.3Confident31 Ų3179.4 Ų79.416%0.16240%0.4CS..PPolyproline II helixtrans-72.9163.2168.7-51.3-175.9000109.8C305 G306 H308 C310 H320 C322L303-C305 PolarHBondContact O-N 2.77Å; L303-G306 PolarHBondContact O-N 3.47Å; L303-H308 HydrophobicContact CB-CB 4.34Å; L303-H308 HydrophobicContact CD1-CB 3.62Å; L303-H308 HydrophobicContact CG-CB 4.01Å; L303-H308 PolarHBondContact N-O 3.25Å; L303-C310 HydrophobicContact CD2-CB 4.14Å; L303-H320 CarbonylContact C-O 3.51Å; L303-H320 WeakPolarHBondContact CA-O 3.12Å; L303-H320 WeakPolarHBondContact CB-O 3.36Å; L303-H320 HydrophobicContact CD2-CB 3.67Å; L303-C322 HydrophobicContact CB-CB 3.8Å; L303-C322 HydrophobicContact CD1-CB 3.9Å
304S83.4Confident86.6Confident63 Ų6377.1 Ų77.144%0.44139%0.393SS..THydrogen-bonded Turntrans-55.6-16-179.362.90000114.8G306 H320 C322S304-G306 VanDerWaalsContact C-N 3.31Å; S304-H320 PolarHBondContact N-O 2.89Å; S304-C322 PolarHBondContact OG-N 3.18Å; S304-C322 VanDerWaalsContact OG-N 3.12Å
305C85.4Confident86.8Confident3 Ų374.2 Ų74.22%0.0238%0.376CS..THydrogen-bonded Turntrans-80.9-7.617568.30000114.2L303 K307 H308 C322 C341L303-C305 PolarHBondContact O-N 2.77Å; C305-K307 PolarHBondContact O-N 2.88Å; C305-H308 PolarHBondContact SG-N 2.82Å; C305-H308 PolarHBondContact SG-ND1 2.84Å; C305-H308 VanDerWaalsContact SG-ND1 3.43Å; C305-C322 HydrophobicContact CB-CB 3.65Å; C305-C322 VanDerWaalsContact SG-CB 3.58Å; C305-C341 HydrophobicContact CB-CB 3.71Å; C305-C341 VanDerWaalsContact CB-O 3.29Å; C305-C341 WeakPolarHBondContact CB-O 3.48Å; C305-C341 WeakPolarHBondContact CB-SG 3.26Å
306G82.9Confident86.7Confident26 Ų2677.8 Ų77.827%0.26839%0.393SS..SBendtrans75.2-21.8-17800000115.6L303 S304L303-G306 PolarHBondContact O-N 3.47Å; S304-G306 VanDerWaalsContact C-N 3.31Å
307K84.4Confident86.5Confident139 Ų13974.2 Ų74.260%0.60438%0.381SS*.SBendtrans-95.6-36.5-176-64.6-177.9-179.9-178.40114.5C305C305-K307 PolarHBondContact O-N 2.88Å
308H87.3Confident86.1Confident62 Ų6275.1 Ų75.129%0.28740%0.396SS..  trans-94.9152.9-175.1-60.7133.7000111.6R302 L303 C305 C322 Q324R302-H308 CarbonylContact C-O 3.53Å; R302-H308 WeakPolarHBondContact CA-O 3.03Å; L303-H308 HydrophobicContact CB-CB 4.34Å; L303-H308 HydrophobicContact CD1-CB 3.62Å; L303-H308 HydrophobicContact CG-CB 4.01Å; L303-H308 PolarHBondContact N-O 3.25Å; C305-H308 PolarHBondContact SG-N 2.82Å; C305-H308 PolarHBondContact SG-ND1 2.84Å; C305-H308 VanDerWaalsContact SG-ND1 3.43Å; H308-C322 PolarHBondContact ND1-SG 3.06Å; H308-Q324 PolarHBondContact CE1-OE1 2.65Å; H308-Q324 PolarHBondContact ND1-OE1 2.97Å; H308-Q324 VanDerWaalsContact ND1-OE1 3.08Å; H308-Q324 PolarHBondContact NE2-OE1 2.64Å
309V90.2Very high85.7Confident74 Ų7480 Ų8045%0.44841%0.414SS..BIsolated β-bridgetrans-117.5145.6178.7-64.20000110.7K301 K311K301-V309 WeakPolarHBondContact O-CA 3.42Å; V309-K311 PolarHBondContact O-N 3.14Å
310C89.8Confident85.8Confident8 Ų879.5 Ų79.55%0.05441%0.408CS..  trans-68.6114.9177-175.70000110.9C299 G300 K301 L303 T312 H320C299-C310 HydrophobicContact CB-CB 3.83Å; G300-C310 PolarHBondContact N-O 3.47Å; K301-C310 WeakPolarHBondContact O-CB 3.42Å; K301-C310 PolarHBondContact O-N 2.89Å; L303-C310 HydrophobicContact CD2-CB 4.14Å; C310-T312 VanDerWaalsContact C-N 3.35Å; C310-T312 PolarHBondContact SG-OG1 2.82Å; C310-H320 WeakPolarHBondContact CB-CD2 3.37Å; C310-H320 PolarHBondContact SG-CD2 3.12Å; C310-H320 PolarHBondContact SG-NE2 3.19Å; C310-H320 VanDerWaalsContact SG-NE2 3.39Å
311K88.5Confident85.7Confident173 Ų17382.8 Ų82.875%0.75242%0.415SS*.  trans-91.97.7176-62.9-174.5179.5-178.70113.4V309V309-K311 PolarHBondContact O-N 3.14Å
312T88.1Confident85.8Confident78 Ų7877.2 Ų77.248%0.47939%0.391SS..  trans-75.8129-178-50.40000110.7C299 C310C299-T312 WeakPolarHBondContact CB-O 3.48Å; C299-T312 PolarHBondContact N-O 3.16Å; C299-T312 VanDerWaalsContact N-O 3.08Å; C310-T312 VanDerWaalsContact C-N 3.35Å; C310-T312 PolarHBondContact SG-OG1 2.82Å
313F87.6Confident85.7Confident135 Ų13579.1 Ų79.159%0.59240%0.398SS*.BIsolated β-bridgetrans-67.8137.3171.9-64.1-69.9000110.8R296 V297 V298 C315R296-F313 WeakPolarHBondContact O-CD1 3.43Å; R296-F313 WeakPolarHBondContact O-CE1 3.28Å; V297-F313 WeakPolarHBondContact O-CA 3.5Å; V298-F313 HydrophobicContact CG2-CD1 3.75Å; V298-F313 HydrophobicContact CG2-CE1 3.44Å; V298-F313 VanDerWaalsContact CG2-CE1 3.44Å; V298-F313 HydrophobicContact CG2-CZ 4.27Å; F313-C315 VanDerWaalsContact C-N 3.26Å; F313-C315 PolarHBondContact O-N 2.84Å
314C84.6Confident85.5Confident16 Ų1683 Ų8311%0.10842%0.415CS..THydrogen-bonded Turntrans51.643.4177.4-168.50000113.1C295 V297 I316C295-C314 WeakPolarHBondContact O-CB 3.48Å; V297-C314 PolarHBondContact O-N 3.49Å; C314-I316 PolarHBondContact O-N 3.47Å
315C85.9Confident85.5Confident17 Ų1787.1 Ų87.112%0.11543%0.428CS..  trans-62.5131.4-179.3-171.70000111.7C269 C299 F313 Y317 H320C269-C315 VanDerWaalsContact CB-O 3.32Å; C269-C315 WeakPolarHBondContact CB-O 3.39Å; C299-C315 HydrophobicContact CB-CB 3.42Å; C299-C315 VanDerWaalsContact CB-CB 3.42Å; C299-C315 VanDerWaalsContact SG-CB 3.57Å; F313-C315 VanDerWaalsContact C-N 3.26Å; F313-C315 PolarHBondContact O-N 2.84Å; C315-Y317 PolarHBondContact SG-N 3.32Å; C315-H320 PolarHBondContact SG-NE2 3.46Å
316I82.6Confident85.6Confident82 Ų8287.8 Ų87.842%0.42143%0.432SS..  trans-105.9-5.8178.962.7172.8000113.1R268 C314R268-I316 HydrophobicContact CG-CG2 3.88Å; C314-I316 PolarHBondContact O-N 3.47Å
317Y81.5Confident85.8Confident158 Ų15888.7 Ų88.762%0.6244%0.441SS*.  trans-78.3131.1-174.1-60-66.5000110.2C315 E319 H320C315-Y317 PolarHBondContact SG-N 3.32Å; Y317-E319 WeakPolarHBondContact CB-O 3.41Å; Y317-H320 PolarHBondContact O-CE1 3.49Å
318A78.7Confident86Confident89 Ų8985 Ų8574%0.73642%0.424SS*.SBendtrans-70-46.5172.600000110
319E81.6Confident86Confident174 Ų17486.9 Ų86.981%0.81344%0.441SS*.SBendtrans-98.4140.9-180-63.4179.1179.200111.7Y317Y317-E319 WeakPolarHBondContact CB-O 3.41Å
320H86.7Confident85.9Confident22 Ų2284.3 Ų84.310%0.10243%0.425CS..  trans-126.490.7-172.8-7983.8000110.1C299 L303 S304 C310 C315 Y317C299-H320 PolarHBondContact SG-NE2 2.85Å; L303-H320 CarbonylContact C-O 3.51Å; L303-H320 WeakPolarHBondContact CA-O 3.12Å; L303-H320 WeakPolarHBondContact CB-O 3.36Å; L303-H320 HydrophobicContact CD2-CB 3.67Å; S304-H320 PolarHBondContact N-O 2.89Å; C310-H320 WeakPolarHBondContact CB-CD2 3.37Å; C310-H320 PolarHBondContact SG-CD2 3.12Å; C310-H320 PolarHBondContact SG-NE2 3.19Å; C310-H320 VanDerWaalsContact SG-NE2 3.39Å; C315-H320 PolarHBondContact SG-NE2 3.46Å; Y317-H320 PolarHBondContact O-CE1 3.49Å
321L87Confident85.6Confident113 Ų11388.8 Ų88.859%0.59246%0.457SS*.  trans-78.8133.7-178.9-175.766.8000111.9
322C87.5Confident85.3Confident0 Ų081.6 Ų81.60%043%0.428CS..  trans-86.3113.9171.1-173.40000111.5L303 S304 C305 H308 C341L303-C322 HydrophobicContact CB-CB 3.8Å; L303-C322 HydrophobicContact CD1-CB 3.9Å; S304-C322 PolarHBondContact OG-N 3.18Å; S304-C322 VanDerWaalsContact OG-N 3.12Å; C305-C322 HydrophobicContact CB-CB 3.65Å; C305-C322 VanDerWaalsContact SG-CB 3.58Å; H308-C322 PolarHBondContact ND1-SG 3.06Å; C322-C341 HydrophobicContact CB-CB 4.32Å; C322-C341 VanDerWaalsContact SG-CB 3.57Å
323R87.5Confident85.1Confident199 Ų19980.9 Ų80.975%0.75144%0.436SS*.  trans-966.9178.3-61.4-173.9-179.3-165-1.3114.7Y340R323-Y340 WeakPolarHBondContact O-CD1 3.34Å
324Q85.4Confident84.8Confident111 Ų11184.6 Ų84.652%0.51945%0.446SS..SBendtrans-75.8140.6174.9-68.3-176.7-18.400110H308 Y340 C341H308-Q324 PolarHBondContact CE1-OE1 2.65Å; H308-Q324 PolarHBondContact ND1-OE1 2.97Å; H308-Q324 VanDerWaalsContact ND1-OE1 3.08Å; H308-Q324 PolarHBondContact NE2-OE1 2.64Å; Q324-Y340 CarbonylContact O-C 3.55Å; Q324-Y340 WeakPolarHBondContact O-CA 3.17Å; Q324-C341 WeakPolarHBondContact O-CB 3.26Å; Q324-C341 PolarHBondContact O-N 3.36Å
325E83Confident84.9Confident151 Ų15186.6 Ų86.671%0.70645%0.453SS*.BIsolated β-bridgetrans-62.1147.1173.2-65.5179.2-179.200111.2
326C88.2Confident85.1Confident16 Ų1690.2 Ų90.211%0.10848%0.475CS..  trans-70.5-43.8-173.8-177.50000112.5R328 C337 A339 C346C326-R328 PolarHBondContact O-N 2.88Å; C326-R328 PolarHBondContact SG-NE 3.29Å; C326-R328 PolarHBondContact SG-NH2 2.89Å; C326-C337 HydrophobicContact CB-CB 3.94Å; C326-A339 VanDerWaalsContact CB-O 3.23Å; C326-A339 WeakPolarHBondContact CB-O 3.1Å; C326-A339 PolarHBondContact N-O 3.42Å; C326-C346 VanDerWaalsContact SG-SG 3.62Å
327G87.1Confident85.4Confident45 Ų4587 Ų8746%0.46446%0.46SS..  trans63.6-4.8175.500000116.8C337G327-C337 PolarHBondContact N-O 2.71Å
328R88Confident85.7Confident63 Ų6383.6 Ų83.624%0.23846%0.464CS..PPolyproline II helixtrans-65.9141179.6-74.2-176-73.5-152.3-10.4110.5C326 L330 T336 C337 H342 P344 C346C326-R328 PolarHBondContact O-N 2.88Å; C326-R328 PolarHBondContact SG-NE 3.29Å; C326-R328 PolarHBondContact SG-NH2 2.89Å; R328-L330 PolarHBondContact O-N 3.4Å; R328-T336 WeakPolarHBondContact O-CA 3.2Å; R328-C337 PolarHBondContact O-N 3.49Å; R328-H342 PolarHBondContact NH2-CE1 2.75Å; R328-H342 PolarHBondContact NH2-ND1 3.18Å; R328-H342 PolarHBondContact NH2-NE2 3.24Å; R328-H342 PolarHBondContact NH2-O 3.49Å; R328-P344 PolarHBondContact NH2-O 3.03Å; R328-C346 PolarHBondContact NE-SG 3.41Å; R328-C346 VanDerWaalsContact NE-SG 3.43Å
329P87.5Confident86Confident101 Ų10181.8 Ų81.866%0.65645%0.449SS*.BIsolated β-bridgetrans-62.5132.9173.827-33.5000109.8
330L87.5Confident86.3Confident19 Ų1980.5 Ų80.510%0.09944%0.438CS..PPolyproline II helixtrans-73.8164.8172.6-67.5164.9000109.9R328 C332 G333 H335 C337 C346 G347 C349R328-L330 PolarHBondContact O-N 3.4Å; L330-C332 PolarHBondContact O-N 2.96Å; L330-G333 PolarHBondContact O-N 3.13Å; L330-H335 HydrophobicContact CD1-CB 4.01Å; L330-H335 PolarHBondContact N-O 2.75Å; L330-C337 HydrophobicContact CD2-CB 4.15Å; L330-C337 HydrophobicContact CG-CB 4.46Å; L330-C346 HydrophobicContact CD2-CB 3.65Å; L330-G347 VanDerWaalsContact CD2-O 3.31Å; L330-G347 WeakPolarHBondContact CD2-O 3.26Å; L330-C349 HydrophobicContact CD1-CB 4.32Å
331S82.7Confident86.3Confident103 Ų10380.1 Ų80.172%0.7244%0.438SS*.THydrogen-bonded Turntrans-56.9-19.9-179.353.80000114.5G333S331-G333 VanDerWaalsContact C-N 3.28Å; S331-G333 PolarHBondContact O-N 2.82Å
332C83.8Confident86.2Confident22 Ų2277 Ų7715%0.14942%0.42CS..THydrogen-bonded Turntrans-74.4-12.5174.968.20000114.4L330 R334 C349L330-C332 PolarHBondContact O-N 2.96Å; C332-R334 PolarHBondContact O-N 3.22Å; C332-C349 HydrophobicContact CB-CB 3.92Å
333G82.2Confident86Confident62 Ų6284 Ų8464%0.63945%0.453SS*.SBendtrans70.9-8.1178.500000116.2L330 S331L330-G333 PolarHBondContact O-N 3.13Å; S331-G333 VanDerWaalsContact C-N 3.28Å; S331-G333 PolarHBondContact O-N 2.82Å
334R82Confident85.7Confident214 Ų21478.3 Ų78.381%0.80844%0.442SS*.SBendtrans-108-18.6-177.9-65.3-178.2179165.3-0.5114.3C332C332-R334 PolarHBondContact O-N 3.22Å
335H86.5Confident85.6Confident58 Ų5878.6 Ų78.627%0.26945%0.453SS..  trans-122.4151-176.9-60130.8000111.4L330 C349 F351 C372L330-H335 HydrophobicContact CD1-CB 4.01Å; L330-H335 PolarHBondContact N-O 2.75Å; H335-C349 PolarHBondContact ND1-SG 3.17Å; H335-F351 HydrophobicContact CB-CD2 4.17Å; H335-F351 HydrophobicContact CB-CE2 4.27Å; H335-F351 AromaticContact CD2-CD2 3.94Å; H335-F351 AromaticContact CE1-CD2 3.59Å; H335-F351 AromaticContact CE1-CG 3.69Å; H335-F351 AromaticContact CG-CD2 3.59Å; H335-F351 AromaticContact CG-CE2 3.96Å; H335-F351 AromaticContact ND1-CD2 3.37Å; H335-F351 WeakPolarHBondContact ND1-CD2 3.11Å; H335-F351 AromaticContact ND1-CG 3.91Å; H335-F351 AromaticContact NE2-CD2 3.96Å; H335-C372 PolarHBondContact CE1-SG 2.96Å; H335-C372 PolarHBondContact ND1-SG 2.76Å
336T89.8Confident85.7Confident93 Ų9372.7 Ų72.757%0.57143%0.428SS*.BIsolated β-bridgetrans-105150.8176.450.50000110.8R328 A338R328-T336 WeakPolarHBondContact O-CA 3.2Å; T336-A338 PolarHBondContact O-N 2.82Å
337C89.8Confident85.5Confident15 Ų1574.5 Ų74.510%0.10145%0.449CS..  trans-72.9115.8178.8-176.40000111.2C326 G327 R328 L330 C346C326-C337 HydrophobicContact CB-CB 3.94Å; G327-C337 PolarHBondContact N-O 2.71Å; R328-C337 PolarHBondContact O-N 3.49Å; L330-C337 HydrophobicContact CD2-CB 4.15Å; L330-C337 HydrophobicContact CG-CB 4.46Å; C337-C346 HydrophobicContact CB-CB 4.22Å
338A86.4Confident85.2Confident85 Ų8580.7 Ų80.770%0.70247%0.466SS*.  trans-85.2-1.917800000114.3T336T336-A338 PolarHBondContact O-N 2.82Å
339A85.4Confident85.1Confident52 Ų5278.3 Ų78.343%0.4346%0.459SS..SBendtrans-70.9159.1176.800000111.4C326C326-A339 VanDerWaalsContact CB-O 3.23Å; C326-A339 WeakPolarHBondContact CB-O 3.1Å; C326-A339 PolarHBondContact N-O 3.42Å
340Y87.9Confident84.9Confident147 Ų14779 Ų7958%0.57646%0.461SS*.BIsolated β-bridgetrans-58.9149.2166.6-63.9-45.2000111.2R323 Q324 H342R323-Y340 WeakPolarHBondContact O-CD1 3.34Å; Q324-Y340 CarbonylContact O-C 3.55Å; Q324-Y340 WeakPolarHBondContact O-CA 3.17Å; Y340-H342 PolarHBondContact O-CD2 3.36Å; Y340-H342 VanDerWaalsContact O-CD2 3.32Å; Y340-H342 PolarHBondContact O-N 3.24Å; Y340-H342 VanDerWaalsContact O-N 3.17Å
341C86.9Confident84.8Confident14 Ų1483.3 Ų83.310%0.09548%0.48CS..PPolyproline II helixtrans-56121.8-175.7-161.40000110.3C305 C322 Q324C305-C341 HydrophobicContact CB-CB 3.71Å; C305-C341 VanDerWaalsContact CB-O 3.29Å; C305-C341 WeakPolarHBondContact CB-O 3.48Å; C305-C341 WeakPolarHBondContact CB-SG 3.26Å; C322-C341 HydrophobicContact CB-CB 4.32Å; C322-C341 VanDerWaalsContact SG-CB 3.57Å; Q324-C341 WeakPolarHBondContact O-CB 3.26Å; Q324-C341 PolarHBondContact O-N 3.36Å
342H86.3Confident84.9Confident47 Ų4783.8 Ų83.822%0.21847%0.469CS..  trans-128.9155.9-173.460.884.7000109.5R328 Y340 P344 C346R328-H342 PolarHBondContact NH2-CE1 2.75Å; R328-H342 PolarHBondContact NH2-ND1 3.18Å; R328-H342 PolarHBondContact NH2-NE2 3.24Å; R328-H342 PolarHBondContact NH2-O 3.49Å; Y340-H342 PolarHBondContact O-CD2 3.36Å; Y340-H342 VanDerWaalsContact O-CD2 3.32Å; Y340-H342 PolarHBondContact O-N 3.24Å; Y340-H342 VanDerWaalsContact O-N 3.17Å; H342-P344 PolarHBondContact CE1-O 3.24Å; H342-P344 PolarHBondContact ND1-O 3.38Å; H342-C346 PolarHBondContact NE2-SG 3.42Å
343E81.6Confident84.6Confident147 Ų14784.7 Ų84.769%0.68748%0.475SS*.SBendtrans-73.3-43.8-179.3-172.5169.7-167.700113.8
344P81.3Confident84.6Confident80 Ų8089.9 Ų89.952%0.51948%0.483SS..SBendtrans-61.8161.3-177.8-23.734000113.8R328 H342R328-P344 PolarHBondContact NH2-O 3.03Å; H342-P344 PolarHBondContact CE1-O 3.24Å; H342-P344 PolarHBondContact ND1-O 3.38Å
345P83.4Confident84.7Confident117 Ų11784.3 Ų84.376%0.7647%0.472SS*.PPolyproline II helixtrans-54.7145.9165.3-22.633.7000111.4
346C86.3Confident84.6Confident27 Ų2784.7 Ų84.718%0.18248%0.48CS..PPolyproline II helixtrans-66.1141.2177.2-58.40000110.4C326 R328 L330 C337 H342C326-C346 VanDerWaalsContact SG-SG 3.62Å; R328-C346 PolarHBondContact NE-SG 3.41Å; R328-C346 VanDerWaalsContact NE-SG 3.43Å; L330-C346 HydrophobicContact CD2-CB 3.65Å; C337-C346 HydrophobicContact CB-CB 4.22Å; H342-C346 PolarHBondContact NE2-SG 3.42Å
347G82.6Confident84.4Confident54 Ų5482.6 Ų82.656%0.55747%0.467SS*.  trans-70.9-168.4-18000000113.8L330L330-G347 VanDerWaalsContact CD2-O 3.31Å; L330-G347 WeakPolarHBondContact CD2-O 3.26Å
348Q82.4Confident84.2Confident174 Ų17490 Ų9081%0.81349%0.492SS*.  trans-66.4155.9175.4-65-177.4-200111.7
349C85Confident84.2Confident14 Ų1486.2 Ų86.210%0.09546%0.461CS..  trans-68.9129.6175.7178.70000111.4L330 C332 H335 C372L330-C349 HydrophobicContact CD1-CB 4.32Å; C332-C349 HydrophobicContact CB-CB 3.92Å; H335-C349 PolarHBondContact ND1-SG 3.17Å; C349-C372 HydrophobicContact CB-CB 4.24Å; C349-C372 VanDerWaalsContact SG-CB 3.55Å
350T83.3Confident84.1Confident114 Ų11487.6 Ų87.670%0.69946%0.464SS*.  trans-84.8-5.7-179.353.50000114.1F352T350-F352 WeakPolarHBondContact O-CD2 3.3Å; T350-F352 WeakPolarHBondContact O-CE2 3.32Å
351F84.6Confident84Confident111 Ų11181.3 Ų81.349%0.48744%0.441SS..  trans-81.3145.8178.1-65.4-79.2000112.6H335 C372H335-F351 HydrophobicContact CB-CD2 4.17Å; H335-F351 HydrophobicContact CB-CE2 4.27Å; H335-F351 AromaticContact CD2-CD2 3.94Å; H335-F351 AromaticContact CE1-CD2 3.59Å; H335-F351 AromaticContact CE1-CG 3.69Å; H335-F351 AromaticContact CG-CD2 3.59Å; H335-F351 AromaticContact CG-CE2 3.96Å; H335-F351 AromaticContact ND1-CD2 3.37Å; H335-F351 WeakPolarHBondContact ND1-CD2 3.11Å; H335-F351 AromaticContact ND1-CG 3.91Å; H335-F351 AromaticContact NE2-CD2 3.96Å; F351-C372 HydrophobicContact CB-CB 4.21Å; F351-C372 WeakPolarHBondContact O-CB 3.43Å; F351-C372 PolarHBondContact O-N 2.84Å
352F84.9Confident83.8Confident113 Ų11382.4 Ų82.450%0.49646%0.456SS..EExtended strand (participates in β ladder)trans-118.8145.1175.7-64.6-97.9000110.4T350 P369 P371T350-F352 WeakPolarHBondContact O-CD2 3.3Å; T350-F352 WeakPolarHBondContact O-CE2 3.32Å; F352-P369 HydrophobicContact CB-CB 4.25Å; F352-P369 HydrophobicContact CD1-CB 4.16Å; F352-P369 HydrophobicContact CG-CB 4.5Å; F352-P371 HydrophobicContact CD1-CB 4.27Å; F352-P371 HydrophobicContact CD1-CG 4.13Å; F352-P371 HydrophobicContact CE1-CB 4.18Å; F352-P371 HydrophobicContact CE1-CG 3.88Å
353S77.2Confident83.7Confident40 Ų4086.4 Ų86.428%0.2847%0.474SS..EExtended strand (participates in β ladder)trans-76.1128.3171.5-177.80000110.1V355 P368 V370S353-V355 PolarHBondContact OG-N 3.39Å; S353-V355 PolarHBondContact OG-O 3.43Å; S353-P368 WeakPolarHBondContact O-CB 3.41Å; S353-V370 PolarHBondContact N-O 3.38Å; S353-V370 PolarHBondContact O-N 2.84Å
354H83.6Confident84Confident171 Ų17181 Ų8179%0.79245%0.452SS*.SBendtrans-88-7.2172.4-64.2-85.5000113.1
355V84.5Confident84.4Confident98 Ų9880.3 Ų80.359%0.59445%0.445SS*.SBendtrans-107.7139.8-178.8-175.90000108.9S353 V357S353-V355 PolarHBondContact OG-N 3.39Å; S353-V355 PolarHBondContact OG-O 3.43Å; V355-V357 PolarHBondContact O-N 2.72Å
356P82.6Confident84.5Confident65 Ų6576.3 Ų76.342%0.42242%0.416SS..PPolyproline II helixtrans-58.2132.117422.4-33.2000111.2V365 F366P356-V365 HydrophobicContact CB-CG1 3.66Å; P356-F366 CarbonylContact C-O 3.58Å; P356-F366 VanDerWaalsContact CA-O 3.24Å; P356-F366 WeakPolarHBondContact CA-O 3.3Å
357V85.7Confident84.4Confident49 Ų4979.6 Ų79.630%0.29744%0.44SS..EExtended strand (participates in β ladder)trans-93.8123.2-179.9179.90000108.2V355 F366 V370V355-V357 PolarHBondContact O-N 2.72Å; V357-F366 PolarHBondContact N-O 3.44Å; V357-F366 VanDerWaalsContact O-CD2 3.28Å; V357-F366 WeakPolarHBondContact O-CD2 3.5Å; V357-F366 PolarHBondContact O-N 3.08Å; V357-V370 HydrophobicContact CG2-CB 4.23Å; V357-V370 HydrophobicContact CG2-CG1 4.34Å; V357-V370 HydrophobicContact CG2-CG2 4.2Å
358R85.8Confident84.5Confident170 Ų17079.8 Ų79.864%0.64243%0.431SS*.EExtended strand (participates in β ladder)trans-87140.4174.5-65.4-172.5176-102.70.7110.6V365R358-V365 HydrophobicContact CG-CG1 4.47Å; R358-V365 HydrophobicContact CG-CG2 4.21Å
359C87.3Confident84.6Confident6 Ų676.3 Ų76.34%0.04142%0.423CS..PPolyproline II helixtrans-63.9158.7169.9-174.90000110.8C361 G362 T364 F366 C378C359-C361 PolarHBondContact O-N 3.38Å; C359-G362 PolarHBondContact O-N 3.07Å; C359-T364 PolarHBondContact N-O 3.34Å; C359-F366 HydrophobicContact CB-CE2 4.03Å; C359-C378 HydrophobicContact CB-CB 4.36Å; C359-C378 WeakPolarHBondContact SG-CB 3.36Å
360T82.9Confident84.6Confident82 Ų8276.3 Ų76.350%0.50342%0.423SS..THydrogen-bonded Turntrans-60.7-24.8174.846.30000113.4G362 Y398T360-G362 PolarHBondContact O-N 3.12Å; T360-Y398 HydrophobicContact CG2-CD1 3.9Å; T360-Y398 HydrophobicContact CG2-CE1 4.34Å
361C85.2Confident84.6Confident14 Ų1473.9 Ų73.910%0.09541%0.409CS..THydrogen-bonded Turntrans-73.7-11.5172.5660000113.5C359 Q363C359-C361 PolarHBondContact O-N 3.38Å; C361-Q363 PolarHBondContact O-N 3.36Å; C361-Q363 VanDerWaalsContact O-N 3.15Å
362G83.5Confident84.5Confident38 Ų3869.9 Ų69.939%0.39240%0.395SS..SBendtrans77.2-17.1-177.400000115.5C359 T360C359-G362 PolarHBondContact O-N 3.07Å; T360-G362 PolarHBondContact O-N 3.12Å
363Q84.6Confident84.1Confident131 Ų13167.2 Ų67.261%0.61240%0.399SS*.SBendtrans-85.3-40.4-172.7-65.1-1792.300113.3C361 L380C361-Q363 PolarHBondContact O-N 3.36Å; C361-Q363 VanDerWaalsContact O-N 3.15Å; Q363-L380 HydrophobicContact CB-CD1 3.6Å
364T87.5Confident84.1Confident34 Ų3467.6 Ų67.621%0.20940%0.404CS..  trans-88.5132.1178.6-51.90000111.4C359 F366 C378 L380C359-T364 PolarHBondContact N-O 3.34Å; T364-F366 HydrophobicContact CG2-CD1 4.39Å; T364-F366 HydrophobicContact CG2-CE1 3.78Å; T364-F366 HydrophobicContact CG2-CE2 4.18Å; T364-F366 HydrophobicContact CG2-CZ 3.67Å; T364-C378 PolarHBondContact OG1-SG 3.39Å; T364-L380 WeakPolarHBondContact OG1-CD1 3.42Å
365V89.6Confident83.8Confident64 Ų6468 Ų6839%0.38840%0.399SS..EExtended strand (participates in β ladder)trans-118.5124.5177.1-172.10000109P356 R358P356-V365 HydrophobicContact CB-CG1 3.66Å; R358-V365 HydrophobicContact CG-CG1 4.47Å; R358-V365 HydrophobicContact CG-CG2 4.21Å
366F85.6Confident83.6Confident34 Ų3464.8 Ų64.815%0.14938%0.38CS..EExtended strand (participates in β ladder)trans-97.8118.3177.4-55.3-75.6000110P356 V357 C359 T364 V370 P376P356-F366 CarbonylContact C-O 3.58Å; P356-F366 VanDerWaalsContact CA-O 3.24Å; P356-F366 WeakPolarHBondContact CA-O 3.3Å; V357-F366 PolarHBondContact N-O 3.44Å; V357-F366 VanDerWaalsContact O-CD2 3.28Å; V357-F366 WeakPolarHBondContact O-CD2 3.5Å; V357-F366 PolarHBondContact O-N 3.08Å; C359-F366 HydrophobicContact CB-CE2 4.03Å; T364-F366 HydrophobicContact CG2-CD1 4.39Å; T364-F366 HydrophobicContact CG2-CE1 3.78Å; T364-F366 HydrophobicContact CG2-CE2 4.18Å; T364-F366 HydrophobicContact CG2-CZ 3.67Å; F366-V370 HydrophobicContact CB-CG2 4.28Å; F366-P376 HydrophobicContact CB-CG 4.12Å; F366-P376 HydrophobicContact CD1-CB 3.52Å; F366-P376 HydrophobicContact CD1-CG 3.71Å; F366-P376 HydrophobicContact CD2-CB 4.04Å; F366-P376 HydrophobicContact CD2-CG 3.27Å; F366-P376 HydrophobicContact CE1-CB 3.5Å; F366-P376 VanDerWaalsContact CE1-CB 3.5Å; F366-P376 HydrophobicContact CE1-CG 3.87Å; F366-P376 HydrophobicContact CE2-CB 4.02Å; F366-P376 HydrophobicContact CE2-CG 3.45Å; F366-P376 VanDerWaalsContact CE2-CG 3.45Å; F366-P376 HydrophobicContact CG-CB 3.79Å; F366-P376 HydrophobicContact CG-CG 3.4Å; F366-P376 VanDerWaalsContact CG-CG 3.4Å; F366-P376 HydrophobicContact CZ-CB 3.74Å; F366-P376 HydrophobicContact CZ-CG 3.73Å; F366-P376 WeakPolarHBondContact CZ-O 3.34Å
367S85.1Confident83.7Confident96 Ų9667 Ų6767%0.67139%0.393SS*.PPolyproline II helixtrans-68.8142.6-178.9-59.60000112V370S367-V370 WeakPolarHBondContact O-CG2 3.46Å
368P84.3Confident83.9Confident57 Ų5765 Ų6537%0.3738%0.38SS..SBendtrans-66.1153.4172.229-33.8000111.5S353S353-P368 WeakPolarHBondContact O-CB 3.41Å
369P84.1Confident84Confident101 Ų10162.8 Ų62.866%0.65638%0.382SS*.PPolyproline II helixcis-85.9125.15.231.9-32.4000113.4F352F352-P369 HydrophobicContact CB-CB 4.25Å; F352-P369 HydrophobicContact CD1-CB 4.16Å; F352-P369 HydrophobicContact CG-CB 4.5Å
370V84.4Confident84.1Confident15 Ų1565.4 Ų65.49%0.09140%0.395CS..EExtended strand (participates in β ladder)trans-103.3120.9174.8-177.30000109.3S353 V357 F366 S367 C372 A374S353-V370 PolarHBondContact N-O 3.38Å; S353-V370 PolarHBondContact O-N 2.84Å; V357-V370 HydrophobicContact CG2-CB 4.23Å; V357-V370 HydrophobicContact CG2-CG1 4.34Å; V357-V370 HydrophobicContact CG2-CG2 4.2Å; F366-V370 HydrophobicContact CB-CG2 4.28Å; S367-V370 WeakPolarHBondContact O-CG2 3.46Å; V370-C372 PolarHBondContact O-N 3.4Å; V370-A374 HydrophobicContact CG1-CB 3.98Å
371P83.4Confident84.3Confident62 Ų6265.5 Ų65.540%0.40340%0.397SS..EExtended strand (participates in β ladder)trans-55.4138.7177.1-21.529.4000111.9F352 G373 A374F352-P371 HydrophobicContact CD1-CB 4.27Å; F352-P371 HydrophobicContact CD1-CG 4.13Å; F352-P371 HydrophobicContact CE1-CB 4.18Å; F352-P371 HydrophobicContact CE1-CG 3.88Å; P371-G373 PolarHBondContact O-N 3.22Å; P371-A374 HydrophobicContact CB-CB 4.2Å; P371-A374 HydrophobicContact CG-CB 4.44Å; P371-A374 WeakPolarHBondContact O-CB 3.35Å; P371-A374 PolarHBondContact O-N 3.09Å
372C82.4Confident84.5Confident28 Ų2865.2 Ų65.219%0.18940%0.395CS..THydrogen-bonded Turntrans-62120.9-178.3-177.10000111.2H335 C349 F351 V370H335-C372 PolarHBondContact CE1-SG 2.96Å; H335-C372 PolarHBondContact ND1-SG 2.76Å; C349-C372 HydrophobicContact CB-CB 4.24Å; C349-C372 VanDerWaalsContact SG-CB 3.55Å; F351-C372 HydrophobicContact CB-CB 4.21Å; F351-C372 WeakPolarHBondContact O-CB 3.43Å; F351-C372 PolarHBondContact O-N 2.84Å; V370-C372 PolarHBondContact O-N 3.4Å
373G76.3Confident84.7Confident57 Ų5768 Ų6859%0.58840%0.401SS*.THydrogen-bonded Turntrans91-3.9-176.600000114.6P371 R375P371-G373 PolarHBondContact O-N 3.22Å; G373-R375 PolarHBondContact O-N 3.1Å
374A78.4Confident84.8Confident47 Ų4764.5 Ų64.539%0.38838%0.382SS..  trans-62.1134.617200000110.7V370 P371 P376V370-A374 HydrophobicContact CG1-CB 3.98Å; P371-A374 HydrophobicContact CB-CB 4.2Å; P371-A374 HydrophobicContact CG-CB 4.44Å; P371-A374 WeakPolarHBondContact O-CB 3.35Å; P371-A374 PolarHBondContact O-N 3.09Å; A374-P376 VanDerWaalsContact C-CD 3.44Å; A374-P376 WeakPolarHBondContact O-CD 3.45Å
375R77.8Confident84.6Confident179 Ų17969.1 Ų69.168%0.67541%0.413SS*.  trans-109.780.1173.2-68.4-178.3-178.6-94.42.9109G373 Y398G373-R375 PolarHBondContact O-N 3.1Å; R375-Y398 HydrophobicContact CB-CD2 4.21Å; R375-Y398 HydrophobicContact CB-CE2 4.08Å
376P80Confident84.3Confident31 Ų3168.7 Ų68.720%0.20141%0.406CS..PPolyproline II helixtrans-63.9142.5-178.427.7-36.5000111.6F366 A374 Y398F366-P376 HydrophobicContact CB-CG 4.12Å; F366-P376 HydrophobicContact CD1-CB 3.52Å; F366-P376 HydrophobicContact CD1-CG 3.71Å; F366-P376 HydrophobicContact CD2-CB 4.04Å; F366-P376 HydrophobicContact CD2-CG 3.27Å; F366-P376 HydrophobicContact CE1-CB 3.5Å; F366-P376 VanDerWaalsContact CE1-CB 3.5Å; F366-P376 HydrophobicContact CE1-CG 3.87Å; F366-P376 HydrophobicContact CE2-CB 4.02Å; F366-P376 HydrophobicContact CE2-CG 3.45Å; F366-P376 VanDerWaalsContact CE2-CG 3.45Å; F366-P376 HydrophobicContact CG-CB 3.79Å; F366-P376 HydrophobicContact CG-CG 3.4Å; F366-P376 VanDerWaalsContact CG-CG 3.4Å; F366-P376 HydrophobicContact CZ-CB 3.74Å; F366-P376 HydrophobicContact CZ-CG 3.73Å; F366-P376 WeakPolarHBondContact CZ-O 3.34Å; A374-P376 VanDerWaalsContact C-CD 3.44Å; A374-P376 WeakPolarHBondContact O-CD 3.45Å; P376-Y398 WeakPolarHBondContact O-CE2 3.41Å; P376-Y398 PolarHBondContact O-OH 2.91Å
377T84.3Confident84Confident113 Ų11371.6 Ų71.669%0.69345%0.446SS*.PPolyproline II helixtrans-78135.9-172.245.70000112.5
378C89.5Confident84Confident5 Ų568.2 Ų68.23%0.03442%0.422CS..PPolyproline II helixtrans-102.7127.6175176.90000110.4C359 T364 C396C359-C378 HydrophobicContact CB-CB 4.36Å; C359-C378 WeakPolarHBondContact SG-CB 3.36Å; T364-C378 PolarHBondContact OG1-SG 3.39Å; C378-C396 HydrophobicContact CB-CB 3.85Å; C378-C396 VanDerWaalsContact SG-CB 3.57Å
379N88.4Confident83.8Confident125 Ų12573 Ų7367%0.66845%0.45SS*.  trans-96.211.4-174.5-62.3-16000113.6
380L89.4Confident83.9Confident60 Ų6070.4 Ų70.431%0.31443%0.43SS..SBendtrans-91148178.1-64.3168.9000110.5Q363 T364 L395 C396Q363-L380 HydrophobicContact CB-CD1 3.6Å; T364-L380 WeakPolarHBondContact OG1-CD1 3.42Å; L380-L395 CarbonylContact O-C 3.49Å; L380-C396 WeakPolarHBondContact O-CB 3.37Å; L380-C396 PolarHBondContact O-N 3Å
381P87.1Confident83.8Confident85 Ų8577.9 Ų77.955%0.55246%0.464SS*.BIsolated β-bridgetrans-61149.7174.326-33.7000111.4N383P381-N383 PolarHBondContact O-N 3.18Å
382C89.1Confident83.7Confident8 Ų877 Ų775%0.05446%0.457CS..PPolyproline II helixtrans-66.5126.9-178.6-172.50000111.9H394C382-H394 VanDerWaalsContact CB-NE2 3.33Å; C382-H394 WeakPolarHBondContact CB-NE2 3.43Å; C382-H394 PolarHBondContact N-O 3.3Å
383N87.7Confident83.8Confident97 Ų9781.9 Ų81.952%0.51948%0.482SS..  trans-96.28.2-17971.5-14000114.5P381P381-N383 PolarHBondContact O-N 3.18Å
384R86.6Confident84.3Confident56 Ų5681.2 Ų81.221%0.21146%0.463CS..SBendtrans-73.2155.1-178.7-65-179.3-172.7178.89.4111H386 H397 E399 A400R384-H386 PolarHBondContact O-CE1 2.92Å; R384-H386 PolarHBondContact O-N 3.34Å; R384-H386 PolarHBondContact O-ND1 2.77Å; R384-H397 PolarHBondContact NH1-CE1 2.94Å; R384-H397 VanDerWaalsContact NH1-CE1 3.25Å; R384-H397 PolarHBondContact NH2-O 3.49Å; R384-E399 PolarHBondContact NH1-O 3.14Å; R384-E399 PolarHBondContact NH2-O 2.78Å; R384-A400 VanDerWaalsContact NH1-C 3.31Å; R384-A400 PolarHBondContact NH1-O 3.21Å
385P83.2Confident84.8Confident131 Ų13183.9 Ų83.985%0.85147%0.47SS*.  trans-66.6128.5173.626.5-33000110.4
386H82.9Confident85.4Confident55 Ų5576 Ų7626%0.25544%0.443SS..  trans-109.8142.7177.4-62.581.3000110.1R384 C388 P392 H394 C402R384-H386 PolarHBondContact O-CE1 2.92Å; R384-H386 PolarHBondContact O-N 3.34Å; R384-H386 PolarHBondContact O-ND1 2.77Å; H386-C388 VanDerWaalsContact CB-SG 3.56Å; H386-C388 PolarHBondContact O-N 2.82Å; H386-P392 WeakPolarHBondContact ND1-CG 3.31Å; H386-H394 AromaticContact NE2-CE1 3.18Å; H386-H394 PolarHBondContact NE2-CE1 2.93Å; H386-H394 AromaticContact NE2-NE2 3.73Å; H386-C402 PolarHBondContact NE2-SG 3Å; H386-C402 VanDerWaalsContact NE2-SG 3.44Å
387G80.4Confident85.7Confident95 Ų9575.5 Ų75.598%0.97944%0.438SS*.SBendtrans-77.5-0.6174.500000114.3
388C84.9Confident85.7Confident26 Ų2672.6 Ų72.618%0.17642%0.415CS..SBendtrans-93.9149.8176.656.60000111H386 H390H386-C388 VanDerWaalsContact CB-SG 3.56Å; H386-C388 PolarHBondContact O-N 2.82Å; C388-H390 VanDerWaalsContact C-N 3.31Å; C388-H390 VanDerWaalsContact CB-NE2 3.34Å; C388-H390 WeakPolarHBondContact CB-NE2 3.49Å; C388-H390 PolarHBondContact O-N 2.97Å; C388-H390 PolarHBondContact SG-CE1 3.19Å
389T80.7Confident85.5Confident156 Ų15677.9 Ų77.996%0.95744%0.439SS*.SBendtrans-85.80.2-178.452.80000114
390H85Confident85.2Confident48 Ų4876.9 Ų76.922%0.22245%0.447CS..SBendtrans-107.5162.7179.661.763.5000111.3C388 C405C388-H390 VanDerWaalsContact C-N 3.31Å; C388-H390 VanDerWaalsContact CB-NE2 3.34Å; C388-H390 WeakPolarHBondContact CB-NE2 3.49Å; C388-H390 PolarHBondContact O-N 2.97Å; C388-H390 PolarHBondContact SG-CE1 3.19Å; H390-C405 PolarHBondContact CE1-SG 3.08Å; H390-C405 PolarHBondContact NE2-SG 2.95Å
391E83.2Confident84.9Confident172 Ų17278.2 Ų78.280%0.80446%0.462SS*.  trans-63.4143.9-179.6-158.3166.5-176.500111.9D393E391-D393 PolarHBondContact O-N 2.96Å
392P81.2Confident84.9Confident42 Ų4276.1 Ų76.127%0.27345%0.449SS..  trans-73.9118.2-178.7-16.931.8000113.1H386 H394H386-P392 WeakPolarHBondContact ND1-CG 3.31Å; P392-H394 PolarHBondContact O-N 3.4Å
393D83Confident84.9Confident131 Ų13178.5 Ų78.570%0.70146%0.464SS*.  trans-96.752.3177.7-171.531.2000112.4E391 V407E391-D393 PolarHBondContact O-N 2.96Å; D393-V407 HydrophobicContact CB-CG2 4.48Å
394H87.8Confident84.8Confident44 Ų4478.7 Ų78.720%0.20447%0.471CS..SBendtrans-153.3152.9170.764.9-78.8000112.8C382 H386 P392 H397 P403C382-H394 VanDerWaalsContact CB-NE2 3.33Å; C382-H394 WeakPolarHBondContact CB-NE2 3.43Å; C382-H394 PolarHBondContact N-O 3.3Å; H386-H394 AromaticContact NE2-CE1 3.18Å; H386-H394 PolarHBondContact NE2-CE1 2.93Å; H386-H394 AromaticContact NE2-NE2 3.73Å; P392-H394 PolarHBondContact O-N 3.4Å; H394-H397 AromaticContact CD2-CD2 3.83Å; H394-H397 AromaticContact NE2-CD2 3.88Å; H394-H397 AromaticContact NE2-NE2 4Å; H394-P403 HydrophobicContact CB-CG 4.29Å; H394-P403 VanDerWaalsContact CD2-CG 3.47Å; H394-P403 WeakPolarHBondContact CD2-CG 3.44Å
395L89.6Confident84.9Confident102 Ų10277.5 Ų77.553%0.53447%0.471SS..BIsolated β-bridgetrans-74.9158.9178.2-56.8-179.7000111.7L380 H397L380-L395 CarbonylContact O-C 3.49Å; L395-H397 PolarHBondContact O-N 3.16Å
396C88.8Confident85.2Confident15 Ų1576.1 Ų76.110%0.10146%0.46CS..  trans-58.1136.9176.7-173.70000111.2C378 L380C378-C396 HydrophobicContact CB-CB 3.85Å; C378-C396 VanDerWaalsContact SG-CB 3.57Å; L380-C396 WeakPolarHBondContact O-CB 3.37Å; L380-C396 PolarHBondContact O-N 3Å
397H88Confident85.5Confident20 Ų2075.7 Ų75.79%0.09346%0.461CS..  trans-138.2159.6-173.569.690.7000109.7R384 H394 L395 E399 S401R384-H397 PolarHBondContact NH1-CE1 2.94Å; R384-H397 VanDerWaalsContact NH1-CE1 3.25Å; R384-H397 PolarHBondContact NH2-O 3.49Å; H394-H397 AromaticContact CD2-CD2 3.83Å; H394-H397 AromaticContact NE2-CD2 3.88Å; H394-H397 AromaticContact NE2-NE2 4Å; L395-H397 PolarHBondContact O-N 3.16Å; H397-E399 WeakPolarHBondContact CB-OE2 3.37Å; H397-E399 PolarHBondContact CE1-O 2.88Å; H397-E399 VanDerWaalsContact CE1-O 3.3Å; H397-E399 IonicContact CG-OE2 2.86Å; H397-E399 PolarHBondContact ND1-O 2.97Å; H397-E399 IonicContact ND1-OE2 3.65Å; H397-E399 PolarHBondContact ND1-OE2 2.96Å; H397-S401 PolarHBondContact CE1-O 3.42Å
398Y83.2Confident86.1Confident52 Ų5276.4 Ų76.420%0.20444%0.442CS..SBendtrans-93.9-18.1-171.8-74.1-83.5000114T360 R375 P376T360-Y398 HydrophobicContact CG2-CD1 3.9Å; T360-Y398 HydrophobicContact CG2-CE1 4.34Å; R375-Y398 HydrophobicContact CB-CD2 4.21Å; R375-Y398 HydrophobicContact CB-CE2 4.08Å; P376-Y398 WeakPolarHBondContact O-CE2 3.41Å; P376-Y398 PolarHBondContact O-OH 2.91Å
399E84.8Confident86.2Confident116 Ų11677 Ų7754%0.54244%0.444SS..SBendtrans-62.7152.5179.2-60.272.1-152.500110.4R384 H397 S401R384-E399 PolarHBondContact NH1-O 3.14Å; R384-E399 PolarHBondContact NH2-O 2.78Å; H397-E399 WeakPolarHBondContact CB-OE2 3.37Å; H397-E399 PolarHBondContact CE1-O 2.88Å; H397-E399 VanDerWaalsContact CE1-O 3.3Å; H397-E399 IonicContact CG-OE2 2.86Å; H397-E399 PolarHBondContact ND1-O 2.97Å; H397-E399 IonicContact ND1-OE2 3.65Å; H397-E399 PolarHBondContact ND1-OE2 2.96Å; E399-S401 PolarHBondContact O-N 3.49Å
400A82.1Confident86.7Confident103 Ų10376 Ų7685%0.85143%0.429SS*.SBendtrans-68.3-33.1-17700000113.4R384R384-A400 VanDerWaalsContact NH1-C 3.31Å; R384-A400 PolarHBondContact NH1-O 3.21Å
401S84.6Confident86.9Confident89 Ų8976.5 Ų76.562%0.62243%0.43SS*.SBendtrans-103.3139.7178.5550000111.3H397 E399H397-S401 PolarHBondContact CE1-O 3.42Å; E399-S401 PolarHBondContact O-N 3.49Å
402C86.7Confident87.3Confident41 Ų4176 Ų7628%0.27742%0.421SS..PPolyproline II helixtrans-61.3147.6172.5-62.10000111.7H386H386-C402 PolarHBondContact NE2-SG 3Å; H386-C402 VanDerWaalsContact NE2-SG 3.44Å
403P88.3Confident87.8Confident58 Ų5874.3 Ų74.338%0.37741%0.41SS..PPolyproline II helixtrans-58.8153.8171.625.7-34.6000111.4H394 C405H394-P403 HydrophobicContact CB-CG 4.29Å; H394-P403 VanDerWaalsContact CD2-CG 3.47Å; H394-P403 WeakPolarHBondContact CD2-CG 3.44Å; P403-C405 PolarHBondContact O-N 2.95Å
404P86.5Confident88Confident100 Ų10069.9 Ų69.965%0.64939%0.392SS*.PPolyproline II helixtrans-62.3127.2-178.826-33.9000110.6V406P404-V406 PolarHBondContact O-N 2.91Å
405C88.9Confident87.8Confident32 Ų3268.2 Ų68.222%0.21639%0.386CS..PPolyproline II helixtrans-63.1126.2179-1800000112.5H390 P403 V407 C424 S425H390-C405 PolarHBondContact CE1-SG 3.08Å; H390-C405 PolarHBondContact NE2-SG 2.95Å; P403-C405 PolarHBondContact O-N 2.95Å; C405-V407 PolarHBondContact SG-N 2.81Å; C405-C424 HydrophobicContact CB-CB 4.16Å; C405-S425 VanDerWaalsContact O-CB 3.29Å; C405-S425 WeakPolarHBondContact O-CB 3.35Å; C405-S425 PolarHBondContact O-N 3.32Å; C405-S425 PolarHBondContact O-OG 3.36Å
406V89.3Confident87.6Confident102 Ų10264.7 Ų64.762%0.61838%0.375SS*.  trans-95.9-7.8-179.4-64.10000114.3P404 L408P404-V406 PolarHBondContact O-N 2.91Å; V406-L408 PolarHBondContact O-N 2.94Å
407V89.5Confident87.5Confident45 Ų4567.1 Ų67.127%0.27339%0.385SS..  trans-61.3131.1179.5-179.20000109.9D393 C405 P423 C424D393-V407 HydrophobicContact CB-CG2 4.48Å; C405-V407 PolarHBondContact SG-N 2.81Å; V407-P423 CarbonylContact O-C 3.2Å; V407-P423 WeakPolarHBondContact O-CA 3.44Å; V407-C424 PolarHBondContact O-N 2.8Å
408L91.1Very high87.5Confident111 Ų11169.4 Ų69.458%0.58140%0.396SS*.EExtended strand (participates in β ladder)trans-79.3130.3-174.6-63.7177.1000111.8V406 K421 P423V406-L408 PolarHBondContact O-N 2.94Å; L408-K421 HydrophobicContact CB-CB 4.37Å; L408-P423 HydrophobicContact CD2-CG 4.33Å
409T88.6Confident87.9Confident37 Ų3770.6 Ų70.623%0.22741%0.409CS..EExtended strand (participates in β ladder)trans-128.4146.7179.257.70000110.2K411 K421 V422 C424T409-K411 PolarHBondContact O-N 3.49Å; T409-K411 WeakPolarHBondContact OG1-CE 3.36Å; T409-K421 CarbonylContact O-C 3.49Å; T409-K421 WeakPolarHBondContact O-CA 3.45Å; T409-V422 PolarHBondContact N-O 3.46Å; T409-V422 PolarHBondContact O-N 2.73Å; T409-V422 VanDerWaalsContact O-O 3.07Å; T409-V422 PolarHBondContact OG1-O 3.32Å; T409-V422 VanDerWaalsContact OG1-O 3.11Å; T409-C424 HydrophobicContact CG2-CB 3.78Å
410E90.3Very high88.2Confident137 Ų13770.4 Ų70.464%0.6441%0.406SS*.EExtended strand (participates in β ladder)trans-79.6118.2178.7-69.1-176.7179.200110.9V419 K421E410-V419 HydrophobicContact CB-CG1 4.27Å; E410-K421 HydrophobicContact CG-CG 3.7Å; E410-K421 WeakPolarHBondContact OE1-CE 3.1Å; E410-K421 IonicContact OE1-NZ 2.76Å
411K90.5Very high88.6Confident58 Ų5872.1 Ų72.125%0.25239%0.394SS..EExtended strand (participates in β ladder)trans-132.4143.9176.2-60.7-172.5-175.1179.10111.6T409 V419 K420 V422 C424 L426 W429T409-K411 PolarHBondContact O-N 3.49Å; T409-K411 WeakPolarHBondContact OG1-CE 3.36Å; K411-V419 WeakPolarHBondContact O-CA 3.49Å; K411-K420 PolarHBondContact N-O 2.74Å; K411-K420 PolarHBondContact O-N 3.35Å; K411-V422 HydrophobicContact CB-CG2 3.76Å; K411-V422 HydrophobicContact CD-CG2 3.89Å; K411-V422 HydrophobicContact CG-CG2 3.88Å; K411-C424 PolarHBondContact NZ-O 3.46Å; K411-L426 PolarHBondContact NZ-O 3.19Å; K411-W429 PolarHBondContact O-NE1 3.49Å
412R89.8Confident88.9Confident161 Ų16168.6 Ų68.661%0.60837%0.369SS*.EExtended strand (participates in β ladder)trans-77.1146.6170.2-166.1173.8-102-1259110.2G416 M418 V419 W429R412-G416 PolarHBondContact NH1-O 2.86Å; R412-M418 CarbonylContact C-O 3.58Å; R412-M418 WeakPolarHBondContact CA-O 3.41Å; R412-V419 HydrophobicContact CB-CG2 3.99Å; R412-V419 HydrophobicContact CG-CG2 4.11Å; R412-W429 VanDerWaalsContact C-NE1 3.27Å; R412-W429 PolarHBondContact O-NE1 3.35Å
413C91.6Very high89.1Confident6 Ų668.8 Ų68.84%0.04137%0.37CS..  trans-66.2157.7176.976.50000111.4G415 G416 H417 M418 W429 C431C413-G415 PolarHBondContact O-N 3.01Å; C413-G415 VanDerWaalsContact O-N 3.14Å; C413-G416 PolarHBondContact O-N 3.43Å; C413-G416 PolarHBondContact SG-N 3.35Å; C413-G416 VanDerWaalsContact SG-N 3.4Å; C413-H417 PolarHBondContact SG-N 3.29Å; C413-M418 PolarHBondContact N-O 2.98Å; C413-W429 CarbonylContact C-O 3.58Å; C413-W429 WeakPolarHBondContact CA-O 3.47Å; C413-W429 HydrophobicContact CB-CD2 3.97Å; C413-W429 HydrophobicContact CB-CE3 4.38Å; C413-W429 HydrophobicContact CB-CH2 4.19Å; C413-W429 HydrophobicContact CB-CZ2 3.74Å; C413-W429 WeakPolarHBondContact CB-O 3.33Å; C413-C431 HydrophobicContact CB-CB 4.02Å
414A87.3Confident89.1Confident38 Ų3867.5 Ų67.531%0.31436%0.361SS..THydrogen-bonded Turntrans-55.4-33.9-178.600000113.3Y428 W429 I452A414-Y428 HydrophobicContact CB-CD2 4.34Å; A414-W429 PolarHBondContact N-O 2.95Å; A414-I452 HydrophobicContact CB-CB 4.15Å; A414-I452 HydrophobicContact CB-CG1 4.35Å
415G84.1Confident89.2Confident9 Ų965.8 Ų65.89%0.09335%0.352CS..THydrogen-bonded Turntrans-82.1-9.9178.100000114.8C413 C450C413-G415 PolarHBondContact O-N 3.01Å; C413-G415 VanDerWaalsContact O-N 3.14Å; G415-C450 PolarHBondContact N-SG 3.09Å
416G85.1Confident89.3Confident28 Ų2867.6 Ų67.629%0.28936%0.359SS..SBendtrans8111.6-178.400000115.6R412 C413R412-G416 PolarHBondContact NH1-O 2.86Å; C413-G416 PolarHBondContact O-N 3.43Å; C413-G416 PolarHBondContact SG-N 3.35Å; C413-G416 VanDerWaalsContact SG-N 3.4Å
417H86.8Confident89Confident67 Ų6767.3 Ų67.331%0.3136%0.362SS..SBendtrans-74.8-37.9-174.6-50.3117.7000114.8C413 C431 T433 C435C413-H417 PolarHBondContact SG-N 3.29Å; H417-C431 PolarHBondContact ND1-SG 3Å; H417-T433 PolarHBondContact ND1-OG1 3.48Å; H417-C435 PolarHBondContact NE2-O 3.47Å
418M88.1Confident88.8Confident67 Ų6770.4 Ų70.433%0.3337%0.369SS..  trans-159.5167.2-178.865.4179.468.800112.9R412 C413 W429 C431 T433R412-M418 CarbonylContact C-O 3.58Å; R412-M418 WeakPolarHBondContact CA-O 3.41Å; C413-M418 PolarHBondContact N-O 2.98Å; M418-W429 HydrophobicContact CG-CH2 3.55Å; M418-W429 HydrophobicContact CG-CZ2 3.97Å; M418-W429 WeakPolarHBondContact O-CZ2 3.49Å; M418-W429 HydrophobicContact SD-CH2 3.87Å; M418-C431 HydrophobicContact CE-CB 4.05Å; M418-C431 HydrophobicContact CG-CB 3.74Å; M418-C431 HydrophobicContact SD-CB 3.79Å; M418-T433 HydrophobicContact CE-CG2 3.92Å
419V92.5Very high88.7Confident78 Ų7866.3 Ų66.347%0.47335%0.346SS..EExtended strand (participates in β ladder)trans-108.6137176-179.50000109.7E410 K411 R412E410-V419 HydrophobicContact CB-CG1 4.27Å; K411-V419 WeakPolarHBondContact O-CA 3.49Å; R412-V419 HydrophobicContact CB-CG2 3.99Å; R412-V419 HydrophobicContact CG-CG2 4.11Å
420K90.1Very high88.8Confident111 Ų11167.4 Ų67.448%0.48335%0.35SS..EExtended strand (participates in β ladder)trans-138.7154.2171.5-77.8-168.9-176.7-175.60110.7K411 V422 W429K411-K420 PolarHBondContact N-O 2.74Å; K411-K420 PolarHBondContact O-N 3.35Å; K420-V422 HydrophobicContact CB-CG1 4.27Å; K420-V422 PolarHBondContact O-N 3.17Å; K420-W429 HydrophobicContact CB-CH2 3.7Å; K420-W429 HydrophobicContact CB-CZ2 3.56Å; K420-W429 HydrophobicContact CB-CZ3 4.34Å; K420-W429 HydrophobicContact CD-CH2 3.46Å; K420-W429 VanDerWaalsContact CD-CH2 3.46Å; K420-W429 HydrophobicContact CD-CZ2 4.24Å; K420-W429 HydrophobicContact CD-CZ3 3.68Å; K420-W429 HydrophobicContact CG-CH2 3.41Å; K420-W429 VanDerWaalsContact CG-CH2 3.41Å; K420-W429 HydrophobicContact CG-CZ2 3.75Å; K420-W429 HydrophobicContact CG-CZ3 4.13Å
421K90.9Very high88.7Confident140 Ų14061.6 Ų61.661%0.60933%0.325SS*.EExtended strand (participates in β ladder)trans-70.7116166-69.5-176.3179.8-173.90108.8L408 T409 E410L408-K421 HydrophobicContact CB-CB 4.37Å; T409-K421 CarbonylContact O-C 3.49Å; T409-K421 WeakPolarHBondContact O-CA 3.45Å; E410-K421 HydrophobicContact CG-CG 3.7Å; E410-K421 WeakPolarHBondContact OE1-CE 3.1Å; E410-K421 IonicContact OE1-NZ 2.76Å
422V91.1Very high88.5Confident14 Ų1468.9 Ų68.99%0.08535%0.351CS..EExtended strand (participates in β ladder)trans-132.5154.4-178.1-62.10000110.3T409 K411 K420 C424 L426 W429T409-V422 PolarHBondContact N-O 3.46Å; T409-V422 PolarHBondContact O-N 2.73Å; T409-V422 VanDerWaalsContact O-O 3.07Å; T409-V422 PolarHBondContact OG1-O 3.32Å; T409-V422 VanDerWaalsContact OG1-O 3.11Å; K411-V422 HydrophobicContact CB-CG2 3.76Å; K411-V422 HydrophobicContact CD-CG2 3.89Å; K411-V422 HydrophobicContact CG-CG2 3.88Å; K420-V422 HydrophobicContact CB-CG1 4.27Å; K420-V422 PolarHBondContact O-N 3.17Å; V422-C424 PolarHBondContact O-N 2.77Å; V422-L426 HydrophobicContact CB-CD2 4.04Å; V422-L426 HydrophobicContact CG1-CD2 4.42Å; V422-L426 HydrophobicContact CG2-CD2 4.41Å; V422-W429 HydrophobicContact CG1-CB 4.37Å; V422-W429 HydrophobicContact CG1-CD2 4.18Å; V422-W429 HydrophobicContact CG1-CG 3.95Å
423P90.9Very high88.3Confident46 Ų4663.7 Ų63.730%0.29934%0.337SS..EExtended strand (participates in β ladder)trans-53.7139.2178.7-27.235.7000112.5V407 L408 S425 L426V407-P423 CarbonylContact O-C 3.2Å; V407-P423 WeakPolarHBondContact O-CA 3.44Å; L408-P423 HydrophobicContact CD2-CG 4.33Å; P423-S425 PolarHBondContact O-N 3.04Å; P423-L426 WeakPolarHBondContact O-CB 3.49Å; P423-L426 PolarHBondContact O-N 3.04Å
424C88.9Confident88.1Confident30 Ų3067.5 Ų67.520%0.20336%0.36CS..THydrogen-bonded Turntrans-56.3-39.2-177.3-177.70000112.1C405 V407 T409 K411 V422 L426C405-C424 HydrophobicContact CB-CB 4.16Å; V407-C424 PolarHBondContact O-N 2.8Å; T409-C424 HydrophobicContact CG2-CB 3.78Å; K411-C424 PolarHBondContact NZ-O 3.46Å; V422-C424 PolarHBondContact O-N 2.77Å; C424-L426 PolarHBondContact O-N 3.15Å; C424-L426 VanDerWaalsContact O-N 3.14Å
425S88.8Confident87.9Confident64 Ų6466 Ų6645%0.44835%0.347SS..THydrogen-bonded Turntrans-59.1-21.7176.654.30000114.1C405 P423 S427C405-S425 VanDerWaalsContact O-CB 3.29Å; C405-S425 WeakPolarHBondContact O-CB 3.35Å; C405-S425 PolarHBondContact O-N 3.32Å; C405-S425 PolarHBondContact O-OG 3.36Å; P423-S425 PolarHBondContact O-N 3.04Å; S425-S427 PolarHBondContact O-N 3.05Å
426L89.3Confident87.8Confident71 Ų7167.5 Ų67.537%0.37236%0.362SS..  trans-79.2107-177.9-167.666.8000110.1K411 V422 P423 C424 Y428 W429K411-L426 PolarHBondContact NZ-O 3.19Å; V422-L426 HydrophobicContact CB-CD2 4.04Å; V422-L426 HydrophobicContact CG1-CD2 4.42Å; V422-L426 HydrophobicContact CG2-CD2 4.41Å; P423-L426 WeakPolarHBondContact O-CB 3.49Å; P423-L426 PolarHBondContact O-N 3.04Å; C424-L426 PolarHBondContact O-N 3.15Å; C424-L426 VanDerWaalsContact O-N 3.14Å; L426-Y428 VanDerWaalsContact CG-O 3.27Å; L426-Y428 WeakPolarHBondContact CG-O 3.43Å; L426-W429 HydrophobicContact CD2-CB 3.72Å
427S83.6Confident87.7Confident96 Ų9671.4 Ų71.467%0.67137%0.371SS*.SBendtrans-63.8-41.2-178.153.30000112.9S425S425-S427 PolarHBondContact O-N 3.05Å
428Y86.6Confident87.3Confident110 Ų11076.6 Ų76.643%0.43139%0.388SS..  trans-146.1160.4175.865.6-90.6000111A414 L426 I452A414-Y428 HydrophobicContact CB-CD2 4.34Å; L426-Y428 VanDerWaalsContact CG-O 3.27Å; L426-Y428 WeakPolarHBondContact CG-O 3.43Å; Y428-I452 HydrophobicContact CD1-CD1 3.9Å; Y428-I452 HydrophobicContact CD2-CD1 4.32Å; Y428-I452 HydrophobicContact CE1-CD1 4.22Å; Y428-I452 HydrophobicContact CG-CD1 3.96Å
429W87.9Confident86.6Confident24 Ų2474.9 Ų74.99%0.09138%0.378CS..  trans-140.9159.617675.7-80.1000111.8K411 R412 C413 A414 M418 K420 V422 L426 C431K411-W429 PolarHBondContact O-NE1 3.49Å; R412-W429 VanDerWaalsContact C-NE1 3.27Å; R412-W429 PolarHBondContact O-NE1 3.35Å; C413-W429 CarbonylContact C-O 3.58Å; C413-W429 WeakPolarHBondContact CA-O 3.47Å; C413-W429 HydrophobicContact CB-CD2 3.97Å; C413-W429 HydrophobicContact CB-CE3 4.38Å; C413-W429 HydrophobicContact CB-CH2 4.19Å; C413-W429 HydrophobicContact CB-CZ2 3.74Å; C413-W429 WeakPolarHBondContact CB-O 3.33Å; A414-W429 PolarHBondContact N-O 2.95Å; M418-W429 HydrophobicContact CG-CH2 3.55Å; M418-W429 HydrophobicContact CG-CZ2 3.97Å; M418-W429 WeakPolarHBondContact O-CZ2 3.49Å; M418-W429 HydrophobicContact SD-CH2 3.87Å; K420-W429 HydrophobicContact CB-CH2 3.7Å; K420-W429 HydrophobicContact CB-CZ2 3.56Å; K420-W429 HydrophobicContact CB-CZ3 4.34Å; K420-W429 HydrophobicContact CD-CH2 3.46Å; K420-W429 VanDerWaalsContact CD-CH2 3.46Å; K420-W429 HydrophobicContact CD-CZ2 4.24Å; K420-W429 HydrophobicContact CD-CZ3 3.68Å; K420-W429 HydrophobicContact CG-CH2 3.41Å; K420-W429 VanDerWaalsContact CG-CH2 3.41Å; K420-W429 HydrophobicContact CG-CZ2 3.75Å; K420-W429 HydrophobicContact CG-CZ3 4.13Å; V422-W429 HydrophobicContact CG1-CB 4.37Å; V422-W429 HydrophobicContact CG1-CD2 4.18Å; V422-W429 HydrophobicContact CG1-CG 3.95Å; L426-W429 HydrophobicContact CD2-CB 3.72Å; W429-C431 HydrophobicContact CE3-CB 4.38Å; W429-C431 HydrophobicContact CH2-CB 3.69Å; W429-C431 VanDerWaalsContact CZ3-CA 3.43Å; W429-C431 HydrophobicContact CZ3-CB 3.59Å
430N90.2Very high85.7Confident60 Ų6076.5 Ų76.532%0.32140%0.4SS..  trans-121.5122.7-173.1-57.363.7000108.6R432 C450 H451N430-R432 PolarHBondContact O-N 3.39Å; N430-C450 HydrophobicContact CB-CB 4.34Å; N430-C450 WeakPolarHBondContact CB-O 3.29Å; N430-C450 PolarHBondContact ND2-O 3.46Å; N430-H451 WeakPolarHBondContact ND2-CA 3.37Å
431C88.7Confident84.9Confident15 Ų1573.3 Ų73.310%0.10139%0.392CS..  trans-794.6-171.656.30000115.3C413 H417 M418 W429 T433 C450C413-C431 HydrophobicContact CB-CB 4.02Å; H417-C431 PolarHBondContact ND1-SG 3Å; M418-C431 HydrophobicContact CE-CB 4.05Å; M418-C431 HydrophobicContact CG-CB 3.74Å; M418-C431 HydrophobicContact SD-CB 3.79Å; W429-C431 HydrophobicContact CE3-CB 4.38Å; W429-C431 HydrophobicContact CH2-CB 3.69Å; W429-C431 VanDerWaalsContact CZ3-CA 3.43Å; W429-C431 HydrophobicContact CZ3-CB 3.59Å; C431-T433 PolarHBondContact O-N 2.9Å; C431-T433 PolarHBondContact SG-OG1 3.5Å; C431-C450 VanDerWaalsContact SG-CB 3.58Å
432R85.7Confident84.2Confident211 Ų21167 Ų6780%0.79637%0.365SS*.  trans55.810.8-176.2-56179.1-172.4171.81.3114.9N430 L449N430-R432 PolarHBondContact O-N 3.39Å; R432-L449 WeakPolarHBondContact O-CD2 3.42Å
433T86.7Confident83.4Confident52 Ų5273.7 Ų73.732%0.31940%0.395SS..SBendtrans-77.8148.8165.959.20000109.1H417 M418 C431 C435 L449 C450H417-T433 PolarHBondContact ND1-OG1 3.48Å; M418-T433 HydrophobicContact CE-CG2 3.92Å; C431-T433 PolarHBondContact O-N 2.9Å; C431-T433 PolarHBondContact SG-OG1 3.5Å; T433-C435 PolarHBondContact O-N 3.26Å; T433-L449 CarbonylContact O-C 3.59Å; T433-L449 WeakPolarHBondContact O-CA 3.4Å; T433-C450 PolarHBondContact O-N 3.1Å
434V85.8Confident83Confident86 Ų8673.5 Ų73.552%0.52139%0.39SS..BIsolated β-bridgetrans-59137171.7179.40000108.7G436 C446V434-G436 VanDerWaalsContact C-N 3.35Å; V434-G436 PolarHBondContact O-N 3.28Å; V434-C446 VanDerWaalsContact CG1-O 3.3Å; V434-C446 WeakPolarHBondContact CG1-O 3.34Å
435C85Confident82.7Confident7 Ų775.7 Ų75.75%0.04740%0.403CS..  trans-61.8-42.2-174.5-176.20000111.9H417 T433 K437 C446 R448H417-C435 PolarHBondContact NE2-O 3.47Å; T433-C435 PolarHBondContact O-N 3.26Å; C435-K437 PolarHBondContact O-N 3.34Å; C435-C446 HydrophobicContact CB-CB 4.11Å; C435-R448 VanDerWaalsContact CB-O 3.24Å; C435-R448 WeakPolarHBondContact CB-O 3.31Å; C435-R448 PolarHBondContact N-O 3.44Å
436G81.7Confident82.5Confident40 Ų4072.7 Ų72.741%0.41238%0.382SS..  trans71.9-14.9170.500000115.7V434 R438 C446V434-G436 VanDerWaalsContact C-N 3.35Å; V434-G436 PolarHBondContact O-N 3.28Å; G436-R438 PolarHBondContact O-N 3.4Å; G436-C446 PolarHBondContact N-O 3.02Å
437K83.3Confident82.1Confident110 Ų11075.3 Ų75.348%0.47839%0.392SS..PPolyproline II helixtrans-58.1134178.8-64.5-179-175.8179.60110.9C435 C446C435-K437 PolarHBondContact O-N 3.34Å; K437-C446 WeakPolarHBondContact O-CB 3.23Å; K437-C446 PolarHBondContact O-N 3.17Å
438R77.3Confident82.1Confident177 Ų17775 Ų7567%0.66838%0.376SS*.BIsolated β-bridgetrans-65.7130.9176.5-169.4178.2-174.7-148.82.2109.3G436G436-R438 PolarHBondContact O-N 3.4Å
439R74.5Confident82.1Confident31 Ų3174.5 Ų74.512%0.11738%0.38CS..PPolyproline II helixtrans-72.3137.7174.7-70.2175.2174.8-174.13109S441 H444 L456 C462R439-S441 VanDerWaalsContact C-N 3.3Å; R439-S441 PolarHBondContact O-N 2.87Å; R439-H444 WeakPolarHBondContact CB-O 3.47Å; R439-H444 WeakPolarHBondContact CG-O 3.39Å; R439-H444 PolarHBondContact N-O 3.09Å; R439-H444 VanDerWaalsContact N-O 3.08Å; R439-L456 HydrophobicContact CB-CD1 4.11Å; R439-L456 HydrophobicContact CG-CD1 4.36Å; R439-L456 HydrophobicContact CG-CD2 4.36Å; R439-L456 HydrophobicContact CG-CG 4.22Å; R439-C462 PolarHBondContact NH1-SG 3.33Å
440A71.7Confident82Confident112 Ų11273.6 Ų73.693%0.92638%0.378SS*.THydrogen-bonded Turntrans-66.7-30.7-178.600000113
441S73.5Confident81.8Confident44 Ų4472 Ų7231%0.30837%0.369SS..THydrogen-bonded Turntrans-90.2-12.1-173.957.50000115.5R439 L456R439-S441 VanDerWaalsContact C-N 3.3Å; R439-S441 PolarHBondContact O-N 2.87Å; S441-L456 VanDerWaalsContact OG-CD1 3.28Å; S441-L456 WeakPolarHBondContact OG-CD1 3.48Å
442C77.1Confident81.6Confident8 Ų876.2 Ų76.25%0.05439%0.389CS..SBendtrans-155.3156.7-177.166.50000110.7H444 C481C442-H444 PolarHBondContact O-N 3.42Å; C442-C481 VanDerWaalsContact CB-SG 3.6Å
443E75Confident81.4Confident153 Ų15369 Ų6972%0.71538%0.38SS*.SBendtrans-69.62.7-179.9-61.3-173.115000114.7
444H81.5Confident81.1Confident42 Ų4273.2 Ų73.219%0.19440%0.401CS..  trans-76.2136.9177.4-60.4117.1000112.9R439 C442 C462 L464 C481R439-H444 WeakPolarHBondContact CB-O 3.47Å; R439-H444 WeakPolarHBondContact CG-O 3.39Å; R439-H444 PolarHBondContact N-O 3.09Å; R439-H444 VanDerWaalsContact N-O 3.08Å; C442-H444 PolarHBondContact O-N 3.42Å; H444-C462 PolarHBondContact ND1-SG 3.14Å; H444-C462 VanDerWaalsContact ND1-SG 3.44Å; H444-L464 HydrophobicContact CB-CD1 3.85Å; H444-C481 PolarHBondContact CE1-SG 2.97Å; H444-C481 PolarHBondContact ND1-SG 3.47Å; H444-C481 VanDerWaalsContact ND1-SG 3.41Å
445T83.6Confident80.8Confident77 Ų7769.9 Ų69.947%0.47238%0.381SS..BIsolated β-bridgetrans-81.3144.2169.251.20000111.2Q447T445-Q447 PolarHBondContact O-N 3.21Å
446C83.7Confident80.2Confident0 Ų071.7 Ų71.70%039%0.39CS..  trans-64.4109.2178.4-170.10000111.3V434 C435 G436 K437 R448 C455V434-C446 VanDerWaalsContact CG1-O 3.3Å; V434-C446 WeakPolarHBondContact CG1-O 3.34Å; C435-C446 HydrophobicContact CB-CB 4.11Å; G436-C446 PolarHBondContact N-O 3.02Å; K437-C446 WeakPolarHBondContact O-CB 3.23Å; K437-C446 PolarHBondContact O-N 3.17Å; C446-R448 VanDerWaalsContact C-N 3.27Å; C446-R448 PolarHBondContact O-N 2.93Å; C446-C455 HydrophobicContact CB-CB 3.98Å
447Q81.5Confident79.2Confident126 Ų12674.3 Ų74.359%0.58939%0.392SS*.  trans-80.5-2.8176.6-63-174.43.800113.7T445 L464T445-Q447 PolarHBondContact O-N 3.21Å; Q447-L464 HydrophobicContact CG-CD1 4.37Å
448R83.2Confident77.8Confident89 Ų8979.2 Ų79.234%0.33642%0.416SS..SBendtrans-69.6146.6176.9-64.5-170.3-89.4173.6-9.2109.8C435 C446 C455C435-R448 VanDerWaalsContact CB-O 3.24Å; C435-R448 WeakPolarHBondContact CB-O 3.31Å; C435-R448 PolarHBondContact N-O 3.44Å; C446-R448 VanDerWaalsContact C-N 3.27Å; C446-R448 PolarHBondContact O-N 2.93Å; R448-C455 PolarHBondContact NH2-O 3.2Å
449L86.1Confident76.7Confident100 Ų10075.9 Ų75.952%0.52442%0.42SS..BIsolated β-bridgetrans-58.5155.9166.4-57179.2000109.4R432 T433 H451R432-L449 WeakPolarHBondContact O-CD2 3.42Å; T433-L449 CarbonylContact O-C 3.59Å; T433-L449 WeakPolarHBondContact O-CA 3.4Å; L449-H451 PolarHBondContact O-CD2 3.32Å; L449-H451 PolarHBondContact O-N 3.04Å; L449-H451 VanDerWaalsContact O-N 3.1Å
450C85.4Confident76.2Confident5 Ų582.4 Ų82.43%0.03445%0.445CS..SBendtrans-37121.4174.1176.40000110G415 N430 C431 T433G415-C450 PolarHBondContact N-SG 3.09Å; N430-C450 HydrophobicContact CB-CB 4.34Å; N430-C450 WeakPolarHBondContact CB-O 3.29Å; N430-C450 PolarHBondContact ND2-O 3.46Å; C431-C450 VanDerWaalsContact SG-CB 3.58Å; T433-C450 PolarHBondContact O-N 3.1Å
451H86.8Confident76.1Confident28 Ų2887.1 Ų87.113%0.1344%0.438CS..  trans-134165.8-177.264.482.6000109.3N430 L449 G453 D454 C455N430-H451 WeakPolarHBondContact ND2-CA 3.37Å; L449-H451 PolarHBondContact O-CD2 3.32Å; L449-H451 PolarHBondContact O-N 3.04Å; L449-H451 VanDerWaalsContact O-N 3.1Å; H451-G453 PolarHBondContact CE1-O 3.35Å; H451-D454 PolarHBondContact CE1-O 2.96Å; H451-D454 VanDerWaalsContact CE1-O 3.26Å; H451-C455 PolarHBondContact NE2-SG 3.5Å; H451-C455 VanDerWaalsContact NE2-SG 3.41Å
452I84.5Confident76.2Confident102 Ų10285 Ų8552%0.52342%0.424SS..SBendtrans-89.2149.1173.5-160.7163.9000109.3A414 Y428A414-I452 HydrophobicContact CB-CB 4.15Å; A414-I452 HydrophobicContact CB-CG1 4.35Å; Y428-I452 HydrophobicContact CD1-CD1 3.9Å; Y428-I452 HydrophobicContact CD2-CD1 4.32Å; Y428-I452 HydrophobicContact CE1-CD1 4.22Å; Y428-I452 HydrophobicContact CG-CD1 3.96Å
453G82.5Confident76.2Confident60 Ų6090.7 Ų90.762%0.61945%0.454SS*.SBendtrans74.7-166-179.700000115.3H451H451-G453 PolarHBondContact CE1-O 3.35Å
454D79.9Confident76.5Confident140 Ų14085 Ų8575%0.74943%0.428SS*.  trans-71.6150.6-173.9-71.1-50.4000114.4H451 L456H451-D454 PolarHBondContact CE1-O 2.96Å; H451-D454 VanDerWaalsContact CE1-O 3.26Å; D454-L456 PolarHBondContact O-N 2.85Å
455C79.2Confident76.2Confident16 Ų1686 Ų8611%0.10844%0.439CS..SBendtrans-73.8-2-179.8-710000113.9C446 R448 H451C446-C455 HydrophobicContact CB-CB 3.98Å; R448-C455 PolarHBondContact NH2-O 3.2Å; H451-C455 PolarHBondContact NE2-SG 3.5Å; H451-C455 VanDerWaalsContact NE2-SG 3.41Å
456L72.1Confident76.2Confident45 Ų4582.8 Ų82.824%0.23642%0.419CS..SBendtrans-135.5123.4172.1-70.7167.1000106.6R439 S441 D454R439-L456 HydrophobicContact CB-CD1 4.11Å; R439-L456 HydrophobicContact CG-CD1 4.36Å; R439-L456 HydrophobicContact CG-CD2 4.36Å; R439-L456 HydrophobicContact CG-CG 4.22Å; S441-L456 VanDerWaalsContact OG-CD1 3.28Å; S441-L456 WeakPolarHBondContact OG-CD1 3.48Å; D454-L456 PolarHBondContact O-N 2.85Å
457E60.3Low75.8Confident95 Ų9589.4 Ų89.444%0.44445%0.454SS..  trans-71.8135.7160.9-75166.5-166.400106.3S459 R460E457-S459 PolarHBondContact O-N 3.36Å; E457-R460 HydrophobicContact CB-CG 4.39Å; E457-R460 PolarHBondContact O-N 2.82Å; E457-R460 IonicContact OE2-CZ 2.71Å; E457-R460 IonicContact OE2-NE 3.57Å; E457-R460 PolarHBondContact OE2-NE 3.49Å; E457-R460 IonicContact OE2-NH2 3.65Å
458E55.5Low75.6Confident214 Ų21488.2 Ų88.2100%145%0.447SS*.THydrogen-bonded Turntrans-49.9-22-172.2-66179.9154.700114.4
459S53.5Low75Confident107 Ų10787.1 Ų87.175%0.74846%0.457SS*.THydrogen-bonded Turntrans-102.3-0.5-177.952.30000115.7E457E457-S459 PolarHBondContact O-N 3.36Å
460R63.2Low74.4Confident168 Ų16883.7 Ų83.763%0.63444%0.437SS*.  trans-109.5112.1-178.7-64.2-168.2-166.3-129.90.7112.4E457E457-R460 HydrophobicContact CB-CG 4.39Å; E457-R460 PolarHBondContact O-N 2.82Å; E457-R460 IonicContact OE2-CZ 2.71Å; E457-R460 IonicContact OE2-NE 3.57Å; E457-R460 PolarHBondContact OE2-NE 3.49Å; E457-R460 IonicContact OE2-NH2 3.65Å
461R71.2Confident73.8Confident210 Ų21089.9 Ų89.979%0.79248%0.477SS*.  trans-67.3160.1169.7-54.4-179.2-172.5-177.31.5109.6D463R461-D463 PolarHBondContact O-N 2.8Å
462C75Confident72.8Confident1 Ų193.8 Ų93.81%0.00751%0.507CS..  trans-76.9113.3-177.3-176.60000110.6R439 H444 L464 C481R439-C462 PolarHBondContact NH1-SG 3.33Å; H444-C462 PolarHBondContact ND1-SG 3.14Å; H444-C462 VanDerWaalsContact ND1-SG 3.44Å; C462-L464 VanDerWaalsContact C-N 3.31Å; C462-L464 PolarHBondContact O-N 3.23Å; C462-C481 HydrophobicContact CB-CB 3.67Å; C462-C481 WeakPolarHBondContact O-CA 3.11Å; C462-C481 VanDerWaalsContact O-CB 3.26Å; C462-C481 WeakPolarHBondContact O-CB 3.34Å; C462-C481 PolarHBondContact O-N 3.46Å; C462-C481 VanDerWaalsContact SG-CB 3.59Å
463D77.6Confident72.3Confident127 Ų12791.4 Ų91.468%0.67950%0.499SS*.  trans-84.6-0.5179.6-58.2-34.7000114.2R461R461-D463 PolarHBondContact O-N 2.8Å
464L79.5Confident71.8Confident32 Ų3290.7 Ų90.717%0.16849%0.492CS..SBendtrans-66.1139.3178.5-70.6171.9000110.1H444 Q447 C462 C466 C481H444-L464 HydrophobicContact CB-CD1 3.85Å; Q447-L464 HydrophobicContact CG-CD1 4.37Å; C462-L464 VanDerWaalsContact C-N 3.31Å; C462-L464 PolarHBondContact O-N 3.23Å; L464-C466 PolarHBondContact O-N 3.01Å; L464-C481 VanDerWaalsContact O-CB 3.23Å; L464-C481 WeakPolarHBondContact O-CB 3.38Å; L464-C481 PolarHBondContact O-N 2.74Å
465P76.9Confident71.5Confident65 Ų6587.5 Ų87.542%0.42247%0.472SS..BIsolated β-bridgetrans-64.6133-177.225.9-33.8000110.6L467 L479P465-L467 PolarHBondContact O-N 3.04Å; P465-L479 CarbonylContact C-O 3.52Å; P465-L479 WeakPolarHBondContact CA-O 3.47Å
466C81.6Confident71.4Confident9 Ų989.3 Ų89.36%0.06148%0.484CS..PPolyproline II helixtrans-67.1123.7175.5-175.20000110.2L464 C477 A478 L479 H482L464-C466 PolarHBondContact O-N 3.01Å; C466-C477 HydrophobicContact CB-CB 3.95Å; C466-C477 PolarHBondContact O-N 3.43Å; C466-A478 PolarHBondContact O-N 2.86Å; C466-L479 WeakPolarHBondContact CB-O 3.36Å; C466-L479 PolarHBondContact N-O 3.33Å; C466-H482 PolarHBondContact SG-NE2 3.13Å
467L75.9Confident71.6Confident139 Ų13987.2 Ų87.273%0.72847%0.473SS*.  trans-90.83.8-179.3-64.3174.5000113.8P465 A469P465-L467 PolarHBondContact O-N 3.04Å; L467-A469 PolarHBondContact O-N 3.25Å
468K77.8Confident72.4Confident101 Ų10186 Ų8644%0.43948%0.479SS..PPolyproline II helixtrans-66.6133175-66.6-178.3-178.6-176.10109.3C477 S485 C487K468-C477 WeakPolarHBondContact O-CB 3.22Å; K468-C477 PolarHBondContact O-N 3.13Å; K468-S485 PolarHBondContact NZ-O 2.79Å; K468-C487 VanDerWaalsContact CB-SG 3.59Å
469A71.6Confident73.4Confident66 Ų6678.3 Ų78.355%0.54544%0.444SS..BIsolated β-bridgetrans-70.6137.8179.300000111.2L467L467-A469 PolarHBondContact O-N 3.25Å
470R72.3Confident74.6Confident27 Ų2777 Ų7710%0.10243%0.434CS..PPolyproline II helixtrans-69.7130.6174.6-69.8170.9179.3-104.5-4.4109.3S472 G474 H475 C477 T490R470-S472 VanDerWaalsContact C-N 3.26Å; R470-S472 PolarHBondContact O-N 2.76Å; R470-G474 VanDerWaalsContact O-CA 3.26Å; R470-G474 WeakPolarHBondContact O-CA 3.35Å; R470-G474 PolarHBondContact O-N 3.23Å; R470-H475 WeakPolarHBondContact CB-O 3.46Å; R470-H475 VanDerWaalsContact CG-O 3.3Å; R470-H475 WeakPolarHBondContact CG-O 3.48Å; R470-H475 PolarHBondContact N-O 3.49Å; R470-C477 PolarHBondContact NE-O 3.42Å; R470-C477 PolarHBondContact NH2-O 2.86Å; R470-T490 PolarHBondContact NH1-O 3.05Å; R470-T490 PolarHBondContact NH1-OG1 3.23Å; R470-T490 PolarHBondContact NH2-OG1 3.45Å
471P72.4Confident75.3Confident136 Ų13669.8 Ų69.888%0.88341%0.408SS*.THydrogen-bonded Turntrans-59.9-33.4179.5-23.432.2000113.9
472S67Low75.7Confident109 Ų10961.6 Ų61.676%0.76238%0.379SS*.THydrogen-bonded Turntrans-82-27.8-172.254.50000115.1R470R470-S472 VanDerWaalsContact C-N 3.26Å; R470-S472 PolarHBondContact O-N 2.76Å
473C73.9Confident75.6Confident52 Ų5265.1 Ų65.135%0.35140%0.398SS..THydrogen-bonded Turntrans-135.4-3.5-176.263.30000114.4H475C473-H475 PolarHBondContact O-N 3.08Å
474G71.2Confident75.1Confident45 Ų4562.9 Ų62.946%0.46439%0.392SS..  trans70.5-9.2-178.400000115.2R470R470-G474 VanDerWaalsContact O-CA 3.26Å; R470-G474 WeakPolarHBondContact O-CA 3.35Å; R470-G474 PolarHBondContact O-N 3.23Å
475H74.3Confident74.6Confident73 Ų7364.2 Ų64.234%0.33840%0.404SS..  trans-65.9145.9176.8-63.9137.6000111.5R470 C473 C492R470-H475 WeakPolarHBondContact CB-O 3.46Å; R470-H475 VanDerWaalsContact CG-O 3.3Å; R470-H475 WeakPolarHBondContact CG-O 3.48Å; R470-H475 PolarHBondContact N-O 3.49Å; C473-H475 PolarHBondContact O-N 3.08Å; H475-C492 PolarHBondContact ND1-SG 3.18Å
476P75.8Confident74.4Confident55 Ų5569.6 Ų69.636%0.35742%0.424SS..BIsolated β-bridgetrans-58.5142.1174.125.5-33.6000110.6A478P476-A478 PolarHBondContact O-N 3.32Å
477C76.7Confident74.2Confident1 Ų170.7 Ų70.71%0.00743%0.431CS..  trans-51.9-42.4-176.6178.70000112.4C466 K468 R470 L479C466-C477 HydrophobicContact CB-CB 3.95Å; C466-C477 PolarHBondContact O-N 3.43Å; K468-C477 WeakPolarHBondContact O-CB 3.22Å; K468-C477 PolarHBondContact O-N 3.13Å; R470-C477 PolarHBondContact NE-O 3.42Å; R470-C477 PolarHBondContact NH2-O 2.86Å; C477-L479 PolarHBondContact O-N 2.98Å
478A76.6Confident74.2Confident69 Ų6967.2 Ų67.257%0.5742%0.417SS*.  trans60.8-4.4178.800000115.7C466 P476C466-A478 PolarHBondContact O-N 2.86Å; P476-A478 PolarHBondContact O-N 3.32Å
479L78.1Confident73.9Confident52 Ų5272 Ų7227%0.27244%0.441SS..SBendtrans-71.5155171.9-65.2175.3000111.4P465 C466 C477 P488 T490P465-L479 CarbonylContact C-O 3.52Å; P465-L479 WeakPolarHBondContact CA-O 3.47Å; C466-L479 WeakPolarHBondContact CB-O 3.36Å; C466-L479 PolarHBondContact N-O 3.33Å; C477-L479 PolarHBondContact O-N 2.98Å; L479-P488 HydrophobicContact CD1-CG 3.66Å; L479-T490 HydrophobicContact CD1-CG2 4.3Å
480P77.2Confident74Confident81 Ų8171.3 Ų71.353%0.52643%0.43SS..BIsolated β-bridgetrans-50141171.9-25.233.7000111.8H482P480-H482 PolarHBondContact O-N 3.18Å; P480-H482 VanDerWaalsContact O-N 3.13Å
481C78.8Confident73.7Confident15 Ų1575.7 Ų75.710%0.10146%0.462CS..PPolyproline II helixtrans-57.3118.5-174.5169.70000111.9C442 H444 C462 L464 N483C442-C481 VanDerWaalsContact CB-SG 3.6Å; H444-C481 PolarHBondContact CE1-SG 2.97Å; H444-C481 PolarHBondContact ND1-SG 3.47Å; H444-C481 VanDerWaalsContact ND1-SG 3.41Å; C462-C481 HydrophobicContact CB-CB 3.67Å; C462-C481 WeakPolarHBondContact O-CA 3.11Å; C462-C481 VanDerWaalsContact O-CB 3.26Å; C462-C481 WeakPolarHBondContact O-CB 3.34Å; C462-C481 PolarHBondContact O-N 3.46Å; C462-C481 VanDerWaalsContact SG-CB 3.59Å; L464-C481 VanDerWaalsContact O-CB 3.23Å; L464-C481 WeakPolarHBondContact O-CB 3.38Å; L464-C481 PolarHBondContact O-N 2.74Å; C481-N483 PolarHBondContact O-N 3.1Å
482H79.4Confident73.6Confident39 Ų3971.9 Ų71.918%0.18144%0.438CS..  trans-98.643.1-175.749.978.9000112.5C466 P480 S484 S485 C487C466-H482 PolarHBondContact SG-NE2 3.13Å; P480-H482 PolarHBondContact O-N 3.18Å; P480-H482 VanDerWaalsContact O-N 3.13Å; H482-S484 PolarHBondContact O-N 2.88Å; H482-S484 VanDerWaalsContact O-N 3.14Å; H482-S485 PolarHBondContact CE1-O 3.29Å; H482-S485 PolarHBondContact ND1-O 2.87Å; H482-S485 PolarHBondContact ND1-OG 2.82Å; H482-S485 PolarHBondContact O-N 3.47Å; H482-S485 VanDerWaalsContact O-N 3.11Å; H482-S485 PolarHBondContact O-OG 2.99Å; H482-C487 VanDerWaalsContact CE1-SG 3.54Å; H482-C487 PolarHBondContact NE2-SG 3.39Å
483N72.2Confident73.4Confident75 Ų7575.6 Ų75.640%0.40144%0.443SS..THydrogen-bonded Turntrans3760.2172.2-71.41.1000115.1C481 S485C481-N483 PolarHBondContact O-N 3.1Å; N483-S485 PolarHBondContact O-N 3.47Å; N483-S485 VanDerWaalsContact O-N 3.1Å
484S67Low72.7Confident80 Ų8075.5 Ų75.556%0.55945%0.446SS*.THydrogen-bonded Turntrans68.2-0.6173.3-47.20000117.2H482H482-S484 PolarHBondContact O-N 2.88Å; H482-S484 VanDerWaalsContact O-N 3.14Å
485S69.9Low71.8Confident60 Ų6080.1 Ų80.142%0.4246%0.46SS..PPolyproline II helixtrans-63.8164.5170.175.10000111.6K468 H482 N483K468-S485 PolarHBondContact NZ-O 2.79Å; H482-S485 PolarHBondContact CE1-O 3.29Å; H482-S485 PolarHBondContact ND1-O 2.87Å; H482-S485 PolarHBondContact ND1-OG 2.82Å; H482-S485 PolarHBondContact O-N 3.47Å; H482-S485 VanDerWaalsContact O-N 3.11Å; H482-S485 PolarHBondContact O-OG 2.99Å; N483-S485 PolarHBondContact O-N 3.47Å; N483-S485 VanDerWaalsContact O-N 3.1Å
486E72.9Confident70.7Confident177 Ų17780.5 Ų80.583%0.82747%0.468SS*.PPolyproline II helixtrans-58150.7167-69.9177.8172.800110.7
487C77.1Confident69.4Low33 Ų3380.1 Ų80.122%0.22347%0.466CS..PPolyproline II helixtrans-73.2128.7-178.6-70.60000110.1K468 H482K468-C487 VanDerWaalsContact CB-SG 3.59Å; H482-C487 VanDerWaalsContact CE1-SG 3.54Å; H482-C487 PolarHBondContact NE2-SG 3.39Å
488P75.3Confident67.5Low65 Ų6581.3 Ų81.342%0.42247%0.474SS..PPolyproline II helixtrans-66.9136.5178.825.3-31.5000111.3L479 T490L479-P488 HydrophobicContact CD1-CG 3.66Å; P488-T490 PolarHBondContact O-N 3.5Å; P488-T490 VanDerWaalsContact O-N 3.09Å
489E71.6Confident66.1Low201 Ų20185.2 Ų85.294%0.93947%0.474SS*.  trans-67.3106.1176.5-65.6-171.1167.900109.9
490T73.5Confident64.7Low53 Ų5387.4 Ų87.433%0.32549%0.485SS..  trans-128.4149.4174.847.10000109R470 L479 P488R470-T490 PolarHBondContact NH1-O 3.05Å; R470-T490 PolarHBondContact NH1-OG1 3.23Å; R470-T490 PolarHBondContact NH2-OG1 3.45Å; L479-T490 HydrophobicContact CD1-CG2 4.3Å; P488-T490 PolarHBondContact O-N 3.5Å; P488-T490 VanDerWaalsContact O-N 3.09Å
491P66.9Low63.2Low119 Ų11988.9 Ų88.977%0.77349%0.488SS*.  trans-58.1145170-20.631.9000110.9
492C69.9Low61.6Low56 Ų5691.4 Ų91.438%0.37850%0.5SS..  trans-83.9117-179.8-174.90000110.1H475 A494H475-C492 PolarHBondContact ND1-SG 3.18Å; C492-A494 VanDerWaalsContact C-N 3.28Å; C492-A494 PolarHBondContact O-N 3.02Å
493E64.1Low59.7Low187 Ų18793.7 Ų93.787%0.87452%0.521SS*.  trans-88.217.2176.8-61.8-177.9166.600113.4D495E493-D495 PolarHBondContact O-N 3.41Å
494A58.3Low58.3Low50 Ų5097 Ų9741%0.41354%0.538SS..  trans-66.1125.3-179.500000110.5C492 V496C492-A494 VanDerWaalsContact C-N 3.28Å; C492-A494 PolarHBondContact O-N 3.02Å; A494-V496 WeakPolarHBondContact O-CG2 3.33Å; A494-V496 PolarHBondContact O-N 3.3Å
495D53.1Low56.7Low142 Ų14299.6 Ų99.676%0.75954%0.543SS*.  trans-60.9129179.4-77.5-39.4000111.9E493E493-D495 PolarHBondContact O-N 3.41Å
496V50.1Low55Low81 Ų81109 Ų10949%0.49157%0.569SS.*  trans-113.5124.2176.8-172.80000108.8A494 I542 Y544A494-V496 WeakPolarHBondContact O-CG2 3.33Å; A494-V496 PolarHBondContact O-N 3.3Å; V496-I542 HydrophobicContact CG1-CB 3.67Å; V496-I542 HydrophobicContact CG1-CG2 4.36Å; V496-I542 WeakPolarHBondContact CG1-O 3.37Å; V496-Y544 HydrophobicContact CG1-CD2 3.81Å; V496-Y544 HydrophobicContact CG1-CE2 3.76Å
497S48.7Very low53Low47 Ų47105.7 Ų105.733%0.32956%0.556SS.*  trans-99.1132.7-170.3-35.20000114.2A541 L543S497-A541 VanDerWaalsContact CB-CB 3.41Å; S497-A541 VanDerWaalsContact OG-CB 3.31Å; S497-A541 WeakPolarHBondContact OG-CB 3.45Å; S497-L543 WeakPolarHBondContact O-CA 3.18Å; S497-L543 WeakPolarHBondContact O-CD1 3.21Å
498C37.3Very low50.7Low25 Ų25116.5 Ų116.517%0.16959%0.592CS.*  trans-78.2152.1179.4173.80000114.3L500 L501 Y544 C546C498-L500 PolarHBondContact O-N 3.44Å; C498-L501 PolarHBondContact O-N 3.42Å; C498-Y544 WeakPolarHBondContact CA-O 3.49Å; C498-Y544 PolarHBondContact SG-O 3.27Å; C498-C546 VanDerWaalsContact SG-SG 3.62Å
499R46.7Very low48.9Very low152 Ų152119.2 Ų119.257%0.57459%0.594SS**Hα-helixtrans-51.1-46.7-171.6-103178.5-144-128.29.9116.2L501 L502 L543 Y544R499-L501 PolarHBondContact O-N 3.31Å; R499-L502 PolarHBondContact O-N 3.18Å; R499-L543 HydrophobicContact CB-CD2 4.05Å; R499-L543 HydrophobicContact CB-CG 4.25Å; R499-L543 HydrophobicContact CG-CB 3.93Å; R499-L543 HydrophobicContact CG-CD2 3.13Å; R499-L543 HydrophobicContact CG-CG 3.59Å; R499-Y544 PolarHBondContact N-O 3.14Å
500L48.1Very low47.1Very low97 Ų97120.3 Ų120.351%0.50859%0.59SS.*Hα-helixtrans-78.4-23.3-168.4-112.5133.8000113.7C498 L502 S503 C546C498-L500 PolarHBondContact O-N 3.44Å; L500-L502 PolarHBondContact O-N 3.24Å; L500-S503 PolarHBondContact O-N 3.43Å; L500-S503 VanDerWaalsContact O-N 3.17Å; L500-S503 PolarHBondContact O-OG 3Å; L500-C546 VanDerWaalsContact CD1-SG 3.56Å
501L46Very low45.4Very low113 Ų113124.2 Ų124.259%0.59261%0.613SS**Hα-helixtrans-65-22.7173.1-73168.6000112.1C498 R499C498-L501 PolarHBondContact O-N 3.42Å; R499-L501 PolarHBondContact O-N 3.31Å
502L44.9Very low44.1Very low67 Ų67121.4 Ų121.435%0.35159%0.591SS.*Hα-helixtrans-82.5-28.5173.2-82.887.2000113.6R499 L500 L504 M505 L543R499-L502 PolarHBondContact O-N 3.18Å; L500-L502 PolarHBondContact O-N 3.24Å; L502-L504 PolarHBondContact O-N 3.16Å; L502-M505 CarbonylContact O-C 3.55Å; L502-M505 PolarHBondContact O-N 3.03Å; L502-L543 HydrophobicContact CD1-CD1 3.89Å; L502-L543 HydrophobicContact CD2-CD1 4.41Å
503S41.3Very low42.5Very low88 Ų88122.6 Ų122.662%0.61560%0.6SS**Hα-helixtrans-67.7-19.8-179.266.40000114L500L500-S503 PolarHBondContact O-N 3.43Å; L500-S503 VanDerWaalsContact O-N 3.17Å; L500-S503 PolarHBondContact O-OG 3Å
504L42.4Very low41.4Very low145 Ų145118.2 Ų118.276%0.75959%0.59SS**THydrogen-bonded Turntrans-88.3-15.3171.2-79.4141.9000113.4L502L502-L504 PolarHBondContact O-N 3.16Å
505M33.7Very low40.6Very low134 Ų134122.2 Ų122.266%0.6661%0.605SS**SBendtrans-101.5102.1177.6-78.1-71.4-157.800109.2L502 L507L502-M505 CarbonylContact O-C 3.55Å; L502-M505 PolarHBondContact O-N 3.03Å; M505-L507 PolarHBondContact O-N 3.21Å
506R33.2Very low39.8Very low257 Ų257120.9 Ų120.997%0.9759%0.594SS**  trans-6447.5173.2-68.2-177.7175.9-177.3-1113.7
507L30.8Very low39.5Very low107 Ų107119.6 Ų119.656%0.5658%0.582SS**  trans-110.9107.1172.5-9884.9000109.9M505 R509M505-L507 PolarHBondContact O-N 3.21Å; L507-R509 VanDerWaalsContact C-N 3.31Å; L507-R509 HydrophobicContact CB-CG 4.29Å; L507-R509 PolarHBondContact O-N 3.1Å
508R28.3Very low39.4Very low260 Ų260121.1 Ų121.198%0.98159%0.592SS**  trans-55.191.2160.9-73.5176.1168.9168.7-4.2108.7
509R39.1Very low39.8Very low123 Ų123127 Ų12746%0.46462%0.615SS.*PPolyproline II helixtrans-98.2128.1171-67.1-171.3-170.9-168.92.2109L507 F538L507-R509 VanDerWaalsContact C-N 3.31Å; L507-R509 HydrophobicContact CB-CG 4.29Å; L507-R509 PolarHBondContact O-N 3.1Å; R509-F538 PolarHBondContact NH1-O 3.27Å; R509-F538 VanDerWaalsContact NH1-O 3.14Å
510R33Very low39.7Very low224 Ų224123.6 Ų123.685%0.84561%0.608SS**PPolyproline II helixtrans-80.9119.1179.3-157.6176.5-161.3161.93.3108.3
511V38.8Very low39.6Very low134 Ų134123.3 Ų123.381%0.81261%0.606SS**PPolyproline II helixtrans-84.8132.2-178.9-177.80000108.6
512I38Very low39.7Very low60 Ų60125.3 Ų125.331%0.30861%0.613SS.*  trans-130.1141.5178.7-60175.5000108.5E516 F540I512-E516 HydrophobicContact CG2-CB 3.2Å; I512-E516 HydrophobicContact CG2-CG 4.1Å; I512-E516 WeakPolarHBondContact CG2-OE2 3.42Å; I512-F540 HydrophobicContact CB-CE1 4.16Å
513S35.9Very low39.5Very low81 Ų81128.1 Ų128.157%0.56663%0.628SS**  trans-72.3159.7-178.9760000113.1N515 E516 F517S513-N515 PolarHBondContact O-N 3.15Å; S513-N515 VanDerWaalsContact O-N 3.07Å; S513-E516 PolarHBondContact O-N 3.21Å; S513-E516 VanDerWaalsContact O-N 3.1Å; S513-F517 PolarHBondContact O-N 3.07Å
514S42Very low39.6Very low96 Ų96129 Ų12967%0.67162%0.621SS**Hα-helixtrans-48.6-36.3-177.8-174.70000114.5F517S514-F517 PolarHBondContact O-N 3.42Å
515N42.4Very low39.6Very low133 Ų133131.5 Ų131.571%0.71163%0.626SS**Hα-helixtrans-76.5-26-175.6-76.15.6000113.8S513S513-N515 PolarHBondContact O-N 3.15Å; S513-N515 VanDerWaalsContact O-N 3.07Å
516E36Very low40.1Very low115 Ų115130.2 Ų130.254%0.53763%0.63SS.*Hα-helixtrans-83.8-21.9176.6-74.8-141.114400112.5I512 S513 K519 L520I512-E516 HydrophobicContact CG2-CB 3.2Å; I512-E516 HydrophobicContact CG2-CG 4.1Å; I512-E516 WeakPolarHBondContact CG2-OE2 3.42Å; S513-E516 PolarHBondContact O-N 3.21Å; S513-E516 VanDerWaalsContact O-N 3.1Å; E516-K519 PolarHBondContact O-N 2.92Å; E516-L520 PolarHBondContact O-N 3.17Å
517F44Very low40.3Very low53 Ų53122.4 Ų122.423%0.23262%0.615CS.*Hα-helixtrans-61-44.8174.6-178-106.3000112.3S513 S514 K519 L520 L521 F540S513-F517 PolarHBondContact O-N 3.07Å; S514-F517 PolarHBondContact O-N 3.42Å; F517-K519 VanDerWaalsContact C-N 3.3Å; F517-K519 PolarHBondContact O-N 3.25Å; F517-L520 PolarHBondContact O-N 3.3Å; F517-L520 VanDerWaalsContact O-N 3.1Å; F517-L521 HydrophobicContact CD1-CD1 3.63Å; F517-L521 HydrophobicContact CD2-CD1 3.95Å; F517-L521 HydrophobicContact CE1-CD1 3.37Å; F517-L521 HydrophobicContact CE2-CD1 3.71Å; F517-L521 HydrophobicContact CG-CD1 3.92Å; F517-L521 HydrophobicContact CZ-CD1 3.43Å; F517-L521 VanDerWaalsContact CZ-CD1 3.43Å; F517-L521 VanDerWaalsContact O-CD1 3.24Å; F517-L521 WeakPolarHBondContact O-CD1 3.3Å; F517-L521 PolarHBondContact O-N 2.83Å; F517-F540 AromaticContact CD2-CD2 3.97Å; F517-F540 HydrophobicContact CD2-CD2 3.97Å; F517-F540 HydrophobicContact CD2-CE1 4.32Å; F517-F540 AromaticContact CD2-CE2 3.7Å; F517-F540 HydrophobicContact CD2-CE2 3.7Å; F517-F540 HydrophobicContact CD2-CG 4.39Å; F517-F540 AromaticContact CD2-CZ 3.88Å; F517-F540 HydrophobicContact CD2-CZ 3.88Å; F517-F540 AromaticContact CE2-CD2 3.7Å; F517-F540 HydrophobicContact CE2-CD2 3.7Å; F517-F540 AromaticContact CE2-CE2 3.64Å; F517-F540 HydrophobicContact CE2-CE2 3.64Å; F517-F540 HydrophobicContact CE2-CG 4.4Å; F517-F540 HydrophobicContact CE2-CZ 4.31Å
518S46.6Very low41.1Very low79 Ų79124.2 Ų124.255%0.55263%0.63SS**Hα-helixtrans-60.7-35.6179.4-62.90000113.3
519K44.5Very low41.4Very low150 Ų150119.1 Ų119.165%0.65262%0.615SS**Hα-helixtrans-71.2-34.8175.9-68.8-179.3-179175.80112E516 F517E516-K519 PolarHBondContact O-N 2.92Å; F517-K519 VanDerWaalsContact C-N 3.3Å; F517-K519 PolarHBondContact O-N 3.25Å
520L45.5Very low41.5Very low80 Ų80116.8 Ų116.842%0.41962%0.622SS.*Hα-helixtrans-70.5-36.3-178.8-164.168.3000112.3E516 F517 Q522 N523 F524E516-L520 PolarHBondContact O-N 3.17Å; F517-L520 PolarHBondContact O-N 3.3Å; F517-L520 VanDerWaalsContact O-N 3.1Å; L520-Q522 VanDerWaalsContact C-N 3.35Å; L520-Q522 PolarHBondContact O-N 2.99Å; L520-N523 PolarHBondContact O-N 3.23Å; L520-F524 HydrophobicContact CG-CE2 4.4Å; L520-F524 WeakPolarHBondContact O-CD2 3.23Å
521L45.4Very low41.7Very low91 Ų91113.2 Ų113.248%0.47662%0.62SS.*Hα-helixtrans-64.3-34.3177-89.893.1000113.6F517 N523 F524F517-L521 HydrophobicContact CD1-CD1 3.63Å; F517-L521 HydrophobicContact CD2-CD1 3.95Å; F517-L521 HydrophobicContact CE1-CD1 3.37Å; F517-L521 HydrophobicContact CE2-CD1 3.71Å; F517-L521 HydrophobicContact CG-CD1 3.92Å; F517-L521 HydrophobicContact CZ-CD1 3.43Å; F517-L521 VanDerWaalsContact CZ-CD1 3.43Å; F517-L521 VanDerWaalsContact O-CD1 3.24Å; F517-L521 WeakPolarHBondContact O-CD1 3.3Å; F517-L521 PolarHBondContact O-N 2.83Å; L521-N523 PolarHBondContact O-N 3.13Å; L521-F524 PolarHBondContact O-N 2.94Å
522Q48.1Very low41.7Very low154 Ų154110 Ų11072%0.7260%0.601SS**Hα-helixtrans-64.2-31.7178.9-82.9-174.7-8.900112.5L520 F524L520-Q522 VanDerWaalsContact C-N 3.35Å; L520-Q522 PolarHBondContact O-N 2.99Å; Q522-F524 VanDerWaalsContact C-N 3.27Å; Q522-F524 PolarHBondContact O-N 2.82Å
523N40.3Very low41.6Very low126 Ų126112.1 Ų112.167%0.67461%0.611SS**THydrogen-bonded Turntrans-77-8.1-179.1-70.9-12.3000113.9L520 L521L520-N523 PolarHBondContact O-N 3.23Å; L521-N523 PolarHBondContact O-N 3.13Å
524F43.9Very low41.6Very low106 Ų106112 Ų11247%0.46561%0.611SS.*THydrogen-bonded Turntrans-89.73.8-174.1-99.2-83.5000115.7L520 L521 Q522 S526L520-F524 HydrophobicContact CG-CE2 4.4Å; L520-F524 WeakPolarHBondContact O-CD2 3.23Å; L521-F524 PolarHBondContact O-N 2.94Å; Q522-F524 VanDerWaalsContact C-N 3.27Å; Q522-F524 PolarHBondContact O-N 2.82Å; F524-S526 PolarHBondContact O-N 2.99Å
525K42.5Very low41.3Very low199 Ų199110.8 Ų110.887%0.86561%0.606SS**THydrogen-bonded Turntrans-69.22.4-178.2-75.4-173176.6-179.60115.7
526S43.6Very low40.8Very low106 Ų106112.5 Ų112.574%0.74160%0.603SS**THydrogen-bonded Turntrans-127.111.5-168.556.70000117.5F524F524-S526 PolarHBondContact O-N 2.99Å
527S38.1Very low40.9Very low94 Ų94111.3 Ų111.366%0.65760%0.603SS**  trans-120125.1179.8-149.70000114.8K529S527-K529 PolarHBondContact O-N 2.85Å
528T46.5Very low40.5Very low144 Ų144115.2 Ų115.288%0.88362%0.62SS**  trans-88.425.6-165.546.60000115.3
529K34.6Very low40.1Very low154 Ų154113.1 Ų113.167%0.6761%0.606SS**  trans-126.8103.1179.1-72.1-176.3178.5178.90111.7S527 D531 V532S527-K529 PolarHBondContact O-N 2.85Å; K529-D531 PolarHBondContact O-N 3.48Å; K529-V532 PolarHBondContact O-N 3.05Å
530A41.7Very low40Very low74 Ų74109.6 Ų109.661%0.61259%0.591SS**THydrogen-bonded Turntrans-59.4-25.7-17900000113.9V532 I533A530-V532 VanDerWaalsContact C-N 3.26Å; A530-V532 PolarHBondContact O-N 3.25Å; A530-I533 WeakPolarHBondContact O-CB 3.46Å; A530-I533 PolarHBondContact O-N 3.27Å
531D36.9Very low39.9Very low148 Ų148107.3 Ų107.379%0.79158%0.583SS**Hα-helixtrans-69.5-19.2-175.2-62.9-34000114.1K529K529-D531 PolarHBondContact O-N 3.48Å
532V38.6Very low39.8Very low68 Ų68108 Ų10841%0.41259%0.586SS.*Hα-helixtrans-84.2-21.3178.4-169.50000111.9K529 A530 S534 A535 R536K529-V532 PolarHBondContact O-N 3.05Å; A530-V532 VanDerWaalsContact C-N 3.26Å; A530-V532 PolarHBondContact O-N 3.25Å; V532-S534 VanDerWaalsContact C-N 3.35Å; V532-S534 PolarHBondContact O-N 3.34Å; V532-A535 PolarHBondContact O-N 2.92Å; V532-R536 PolarHBondContact O-N 2.92Å
533I37.2Very low39.7Very low103 Ų103103.7 Ų103.753%0.52857%0.568SS.*Hα-helixtrans-66.4-39.3-176.7-56177.1000110.3A530 V537A530-I533 WeakPolarHBondContact O-CB 3.46Å; A530-I533 PolarHBondContact O-N 3.27Å; I533-V537 HydrophobicContact CG2-CG2 4.3Å; I533-V537 VanDerWaalsContact O-CG2 3.22Å; I533-V537 WeakPolarHBondContact O-CG2 3.49Å; I533-V537 PolarHBondContact O-N 3.33Å
534S36.3Very low40Very low79 Ų79105.1 Ų105.155%0.55257%0.565SS**Hα-helixtrans-72.4-28.9178.5-1700000113.1V532 F538V532-S534 VanDerWaalsContact C-N 3.35Å; V532-S534 PolarHBondContact O-N 3.34Å; S534-F538 WeakPolarHBondContact O-CD2 3.21Å
535A34.6Very low40.1Very low70 Ų70107.9 Ų107.958%0.57958%0.579SS**Hα-helixtrans-79.6-28.8-175.800000114V532V532-A535 PolarHBondContact O-N 2.92Å
536R32.9Very low40.9Very low170 Ų170101.1 Ų101.164%0.64256%0.556SS**Hα-helixtrans-103.9-27.3-172.2-75.6-175.3175.1165.9-0.6115V532 F538 S539V532-R536 PolarHBondContact O-N 2.92Å; R536-F538 VanDerWaalsContact C-N 3.26Å; R536-F538 PolarHBondContact O-N 3.28Å; R536-S539 PolarHBondContact O-N 3.03Å
537V37.9Very low41.7Very low89 Ų89101 Ų10154%0.53955%0.547SS..Hα-helixtrans-65.8-30.6177.9178.30000111.5I533 S539I533-V537 HydrophobicContact CG2-CG2 4.3Å; I533-V537 VanDerWaalsContact O-CG2 3.22Å; I533-V537 WeakPolarHBondContact O-CG2 3.49Å; I533-V537 PolarHBondContact O-N 3.33Å; V537-S539 PolarHBondContact O-N 2.92Å; V537-S539 VanDerWaalsContact O-N 3.12Å
538F35.2Very low43.1Very low135 Ų135103.3 Ų103.359%0.59255%0.552SS**THydrogen-bonded Turntrans-76.311.2177-73.6-92.9000115.1R509 S534 R536R509-F538 PolarHBondContact NH1-O 3.27Å; R509-F538 VanDerWaalsContact NH1-O 3.14Å; S534-F538 WeakPolarHBondContact O-CD2 3.21Å; R536-F538 VanDerWaalsContact C-N 3.26Å; R536-F538 PolarHBondContact O-N 3.28Å
539S37.3Very low43.9Very low36 Ų36101 Ų10125%0.25253%0.531SS..THydrogen-bonded Turntrans-89.45.1179.8-65.80000114.9R536 V537R536-S539 PolarHBondContact O-N 3.03Å; V537-S539 PolarHBondContact O-N 2.92Å; V537-S539 VanDerWaalsContact O-N 3.12Å
540F43.5Very low45.4Very low76 Ų7695.8 Ų95.833%0.33351%0.514SS..  trans-111.964.4-177.3-59.8-76.9000111.7I512 F517I512-F540 HydrophobicContact CB-CE1 4.16Å; F517-F540 AromaticContact CD2-CD2 3.97Å; F517-F540 HydrophobicContact CD2-CD2 3.97Å; F517-F540 HydrophobicContact CD2-CE1 4.32Å; F517-F540 AromaticContact CD2-CE2 3.7Å; F517-F540 HydrophobicContact CD2-CE2 3.7Å; F517-F540 HydrophobicContact CD2-CG 4.39Å; F517-F540 AromaticContact CD2-CZ 3.88Å; F517-F540 HydrophobicContact CD2-CZ 3.88Å; F517-F540 AromaticContact CE2-CD2 3.7Å; F517-F540 HydrophobicContact CE2-CD2 3.7Å; F517-F540 AromaticContact CE2-CE2 3.64Å; F517-F540 HydrophobicContact CE2-CE2 3.64Å; F517-F540 HydrophobicContact CE2-CG 4.4Å; F517-F540 HydrophobicContact CE2-CZ 4.31Å
541A42.4Very low46.7Very low31 Ų3194.2 Ų94.226%0.25650%0.501SS..  trans-83.7117.117300000110.5S497 L543S497-A541 VanDerWaalsContact CB-CB 3.41Å; S497-A541 VanDerWaalsContact OG-CB 3.31Å; S497-A541 WeakPolarHBondContact OG-CB 3.45Å; A541-L543 HydrophobicContact CB-CD1 4.22Å; A541-L543 PolarHBondContact O-N 3.48Å
542I44.5Very low48.6Very low105 Ų10592.2 Ų92.254%0.53848%0.482SS..  trans-69.2122.7163.4-61.6167000107V496 Y544V496-I542 HydrophobicContact CG1-CB 3.67Å; V496-I542 HydrophobicContact CG1-CG2 4.36Å; V496-I542 WeakPolarHBondContact CG1-O 3.37Å; I542-Y544 HydrophobicContact CG2-CD2 4.42Å; I542-Y544 HydrophobicContact CG2-CE2 3.85Å
543L45.9Very low50Low65 Ų6593.7 Ų93.734%0.3449%0.487SS..  trans-90.7108.8-170.5-114.370.1000112.3S497 R499 L502 A541S497-L543 WeakPolarHBondContact O-CA 3.18Å; S497-L543 WeakPolarHBondContact O-CD1 3.21Å; R499-L543 HydrophobicContact CB-CD2 4.05Å; R499-L543 HydrophobicContact CB-CG 4.25Å; R499-L543 HydrophobicContact CG-CB 3.93Å; R499-L543 HydrophobicContact CG-CD2 3.13Å; R499-L543 HydrophobicContact CG-CG 3.59Å; L502-L543 HydrophobicContact CD1-CD1 3.89Å; L502-L543 HydrophobicContact CD2-CD1 4.41Å; A541-L543 HydrophobicContact CB-CD1 4.22Å; A541-L543 PolarHBondContact O-N 3.48Å
544Y46.7Very low51.5Low156 Ų15691 Ų9161%0.61248%0.478SS*.PPolyproline II helixtrans-95.7160169.9-71.1-79.4000112.9V496 C498 R499 I542V496-Y544 HydrophobicContact CG1-CD2 3.81Å; V496-Y544 HydrophobicContact CG1-CE2 3.76Å; C498-Y544 WeakPolarHBondContact CA-O 3.49Å; C498-Y544 PolarHBondContact SG-O 3.27Å; R499-Y544 PolarHBondContact N-O 3.14Å; I542-Y544 HydrophobicContact CG2-CD2 4.42Å; I542-Y544 HydrophobicContact CG2-CE2 3.85Å
545E44.5Very low53.3Low164 Ų16494.8 Ų94.877%0.76648%0.48SS*.PPolyproline II helixtrans-77.2159.3178.5-60.2-168.5160.300112.4
546C59.4Low55Low56 Ų5694 Ų9438%0.37847%0.469SS..PPolyproline II helixtrans-75.8145.6-176.4-71.30000113.1C498 L500C498-C546 VanDerWaalsContact SG-SG 3.62Å; L500-C546 VanDerWaalsContact CD1-SG 3.56Å
547D61.7Low56.6Low104 Ų10494 Ų9456%0.55647%0.469SS*.  trans-98.2176.2167.167.68.8000112.6E549 C550 A551D547-E549 PolarHBondContact O-N 3.28Å; D547-E549 PolarHBondContact OD1-N 3.35Å; D547-C550 PolarHBondContact O-N 3.16Å; D547-C550 WeakPolarHBondContact OD1-CB 3.47Å; D547-C550 PolarHBondContact OD1-N 3.35Å; D547-A551 PolarHBondContact O-N 3.07Å; D547-A551 VanDerWaalsContact O-N 3.14Å
548D67.5Low58.3Low143 Ų14397.1 Ų97.177%0.76547%0.471SS*.Hα-helixtrans-64.8-34.3-176.4-71.6-34.8000113.8A551 R552D548-A551 PolarHBondContact O-N 3.38Å; D548-R552 WeakPolarHBondContact O-CB 3.08Å; D548-R552 PolarHBondContact O-N 3.05Å
549E62.6Low60.1Low94 Ų9496 Ų9644%0.43947%0.471SS..Hα-helixtrans-74.3-38.6-178.2-175.259.9-16800111.2D547 A551 R552 L553D547-E549 PolarHBondContact O-N 3.28Å; D547-E549 PolarHBondContact OD1-N 3.35Å; E549-A551 VanDerWaalsContact C-N 3.32Å; E549-A551 PolarHBondContact O-N 3.4Å; E549-R552 WeakPolarHBondContact O-CB 3.44Å; E549-R552 PolarHBondContact O-N 3.4Å; E549-R552 IonicContact OE1-CZ 2.8Å; E549-R552 IonicContact OE1-NE 2.64Å; E549-R552 PolarHBondContact OE1-NE 2.98Å; E549-R552 IonicContact OE1-NH2 3.05Å; E549-R552 PolarHBondContact OE1-NH2 3.04Å; E549-R552 IonicContact OE2-CZ 3.94Å; E549-R552 IonicContact OE2-NE 2.65Å; E549-R552 PolarHBondContact OE2-NE 2.86Å; E549-R552 IonicContact OE2-NH2 3.9Å; E549-L553 PolarHBondContact O-N 2.77Å
550C66.3Low61.5Low46 Ų4695 Ų9531%0.31147%0.465SS..Hα-helixtrans-61-42.5170.5-167.70000111.1D547 R552 S554D547-C550 PolarHBondContact O-N 3.16Å; D547-C550 WeakPolarHBondContact OD1-CB 3.47Å; D547-C550 PolarHBondContact OD1-N 3.35Å; C550-R552 VanDerWaalsContact C-N 3.34Å; C550-R552 PolarHBondContact O-N 3.45Å; C550-S554 WeakPolarHBondContact O-CB 3.39Å; C550-S554 PolarHBondContact O-N 3.2Å; C550-S554 VanDerWaalsContact O-N 3.09Å
551A69Low62.8Low40 Ų4097.5 Ų97.533%0.33148%0.478SS..Hα-helixtrans-64.1-36.4175.500000112.6D547 D548 E549 R555D547-A551 PolarHBondContact O-N 3.07Å; D547-A551 VanDerWaalsContact O-N 3.14Å; D548-A551 PolarHBondContact O-N 3.38Å; E549-A551 VanDerWaalsContact C-N 3.32Å; E549-A551 PolarHBondContact O-N 3.4Å; A551-R555 WeakPolarHBondContact O-CG 3.45Å; A551-R555 PolarHBondContact O-N 2.85Å; A551-R555 PolarHBondContact O-NE 3.48Å
552R75.5Confident64.1Low107 Ų107100.1 Ų100.140%0.40450%0.499SS..Hα-helixtrans-66.3-49.2176.5-167-17070.280.31.3112.4D548 E549 C550 S554 R555 C556D548-R552 WeakPolarHBondContact O-CB 3.08Å; D548-R552 PolarHBondContact O-N 3.05Å; E549-R552 WeakPolarHBondContact O-CB 3.44Å; E549-R552 PolarHBondContact O-N 3.4Å; E549-R552 IonicContact OE1-CZ 2.8Å; E549-R552 IonicContact OE1-NE 2.64Å; E549-R552 PolarHBondContact OE1-NE 2.98Å; E549-R552 IonicContact OE1-NH2 3.05Å; E549-R552 PolarHBondContact OE1-NH2 3.04Å; E549-R552 IonicContact OE2-CZ 3.94Å; E549-R552 IonicContact OE2-NE 2.65Å; E549-R552 PolarHBondContact OE2-NE 2.86Å; E549-R552 IonicContact OE2-NH2 3.9Å; C550-R552 VanDerWaalsContact C-N 3.34Å; C550-R552 PolarHBondContact O-N 3.45Å; R552-S554 VanDerWaalsContact C-N 3.32Å; R552-S554 PolarHBondContact O-N 2.92Å; R552-R555 WeakPolarHBondContact O-CB 3.24Å; R552-R555 PolarHBondContact O-N 3.09Å; R552-R555 VanDerWaalsContact O-N 3.14Å; R552-C556 PolarHBondContact O-N 3.14Å
553L68.6Low65.5Low98 Ų98100.5 Ų100.551%0.51350%0.502SS..Hα-helixtrans-62.1-39.7178.6-75.6164.9000112E549 R555 C556 R557E549-L553 PolarHBondContact O-N 2.77Å; L553-R555 VanDerWaalsContact C-N 3.32Å; L553-R555 PolarHBondContact O-N 3.02Å; L553-C556 PolarHBondContact O-N 2.73Å; L553-R557 PolarHBondContact O-N 2.87Å; L553-R557 VanDerWaalsContact O-N 3.07Å
554S69.1Low66.2Low47 Ų47100.5 Ų100.533%0.32952%0.517SS..Hα-helixtrans-58.9-40.8173.3177.30000112.4C550 R552 R558C550-S554 WeakPolarHBondContact O-CB 3.39Å; C550-S554 PolarHBondContact O-N 3.2Å; C550-S554 VanDerWaalsContact O-N 3.09Å; R552-S554 VanDerWaalsContact C-N 3.32Å; R552-S554 PolarHBondContact O-N 2.92Å; S554-R558 PolarHBondContact O-N 2.83Å; S554-R558 PolarHBondContact O-NE 3.25Å; S554-R558 PolarHBondContact OG-NH2 3.36Å
555R74.3Confident66.9Low158 Ų15897.6 Ų97.660%0.59651%0.511SS*.Hα-helixtrans-67.8-47.7176.2-77.1-176-72.5-171.9-1.6112.5A551 R552 L553 R557 R558 L559A551-R555 WeakPolarHBondContact O-CG 3.45Å; A551-R555 PolarHBondContact O-N 2.85Å; A551-R555 PolarHBondContact O-NE 3.48Å; R552-R555 WeakPolarHBondContact O-CB 3.24Å; R552-R555 PolarHBondContact O-N 3.09Å; R552-R555 VanDerWaalsContact O-N 3.14Å; L553-R555 VanDerWaalsContact C-N 3.32Å; L553-R555 PolarHBondContact O-N 3.02Å; R555-R557 VanDerWaalsContact C-N 3.25Å; R555-R557 PolarHBondContact O-N 3.46Å; R555-R558 PolarHBondContact O-N 3.23Å; R555-L559 PolarHBondContact O-N 2.87Å
556C71.1Confident67.3Low53 Ų5398.7 Ų98.736%0.35852%0.516SS..Hα-helixtrans-60.2-35.2178.5-74.60000112.7R552 L553 A560R552-C556 PolarHBondContact O-N 3.14Å; L553-C556 PolarHBondContact O-N 2.73Å; C556-A560 PolarHBondContact O-N 3.17Å; C556-A560 VanDerWaalsContact O-N 3.15Å
557R66.2Low66.7Low170 Ų170105 Ų10564%0.64253%0.532SS*.Hα-helixtrans-68.3-45.8177-173.3175.8178.5158.61.6112.1L553 R555 L559 A560 E561L553-R557 PolarHBondContact O-N 2.87Å; L553-R557 VanDerWaalsContact O-N 3.07Å; R555-R557 VanDerWaalsContact C-N 3.25Å; R555-R557 PolarHBondContact O-N 3.46Å; R557-L559 VanDerWaalsContact C-N 3.27Å; R557-L559 PolarHBondContact O-N 3.5Å; R557-A560 PolarHBondContact O-N 3.27Å; R557-E561 IonicContact NE-OE1 2.95Å; R557-E561 PolarHBondContact O-N 3.12Å; R557-E561 VanDerWaalsContact O-N 3.1Å
558R73.4Confident65.8Low155 Ų155103.9 Ų103.959%0.58553%0.533SS*.Hα-helixtrans-58-39.2174.2-86.6-178.7-84.3170.9-9.9112.4S554 R555 A562S554-R558 PolarHBondContact O-N 2.83Å; S554-R558 PolarHBondContact O-NE 3.25Å; S554-R558 PolarHBondContact OG-NH2 3.36Å; R555-R558 PolarHBondContact O-N 3.23Å; R558-A562 WeakPolarHBondContact O-CB 3.5Å; R558-A562 PolarHBondContact O-N 3.27Å
559L72.5Confident64.8Low113 Ų113104.9 Ų104.959%0.59254%0.538SS*.Hα-helixtrans-65.5-41.5177.1-165.177.4000112.3R555 R557 A562 L563R555-L559 PolarHBondContact O-N 2.87Å; R557-L559 VanDerWaalsContact C-N 3.27Å; R557-L559 PolarHBondContact O-N 3.5Å; L559-A562 PolarHBondContact O-N 3.47Å; L559-L563 HydrophobicContact CG-CD1 4.2Å; L559-L563 WeakPolarHBondContact O-CG 3.4Å; L559-L563 PolarHBondContact O-N 3.27Å
560A67Low63.8Low15 Ų15108.5 Ų108.512%0.12455%0.552CS.*Hα-helixtrans-65.5-41.3178.800000112.4C556 R557 L563 G564 I565C556-A560 PolarHBondContact O-N 3.17Å; C556-A560 VanDerWaalsContact O-N 3.15Å; R557-A560 PolarHBondContact O-N 3.27Å; A560-L563 PolarHBondContact O-N 3.12Å; A560-G564 PolarHBondContact O-N 2.71Å; A560-I565 PolarHBondContact O-N 2.86Å; A560-I565 VanDerWaalsContact O-N 3.09Å
561E70Confident62.6Low127 Ų127110 Ų11059%0.59356%0.562SS**Hα-helixtrans-63.3-41.9173.8-76169.3-173.300111.3R557 L563 G564R557-E561 IonicContact NE-OE1 2.95Å; R557-E561 PolarHBondContact O-N 3.12Å; R557-E561 VanDerWaalsContact O-N 3.1Å; E561-L563 VanDerWaalsContact C-N 3.31Å; E561-L563 PolarHBondContact O-N 3.12Å; E561-G564 PolarHBondContact O-N 3.31Å
562A71.2Confident61.5Low86 Ų86115.8 Ų115.871%0.71159%0.586SS**Hα-helixtrans-65.1-30.217700000113.8R558 L559 G564R558-A562 WeakPolarHBondContact O-CB 3.5Å; R558-A562 PolarHBondContact O-N 3.27Å; L559-A562 PolarHBondContact O-N 3.47Å; A562-G564 VanDerWaalsContact C-N 3.32Å
563L72.9Confident60.2Low114 Ų114115.1 Ų115.160%0.59759%0.586SS**THydrogen-bonded Turntrans-86.51.8178.3-68.3171.7000113.5L559 A560 E561 I565L559-L563 HydrophobicContact CG-CD1 4.2Å; L559-L563 WeakPolarHBondContact O-CG 3.4Å; L559-L563 PolarHBondContact O-N 3.27Å; A560-L563 PolarHBondContact O-N 3.12Å; E561-L563 VanDerWaalsContact C-N 3.31Å; E561-L563 PolarHBondContact O-N 3.12Å; L563-I565 HydrophobicContact CB-CD1 3.81Å; L563-I565 HydrophobicContact CB-CG1 3.82Å; L563-I565 HydrophobicContact CD1-CD1 3.96Å; L563-I565 PolarHBondContact O-N 2.85Å
564G61.6Low59.2Low64 Ų64114.6 Ų114.666%0.6659%0.589SS**THydrogen-bonded Turntrans63.319.8-175.600000113.5A560 E561 A562 E566A560-G564 PolarHBondContact O-N 2.71Å; E561-G564 PolarHBondContact O-N 3.31Å; A562-G564 VanDerWaalsContact C-N 3.32Å; G564-E566 PolarHBondContact O-N 2.89Å; G564-E566 VanDerWaalsContact O-N 3.12Å
565I61.1Low58.3Low96 Ų96117.4 Ų117.449%0.49260%0.604SS.*  trans-81.596.2178.9-59.4172.3000107.2A560 L563 R567A560-I565 PolarHBondContact O-N 2.86Å; A560-I565 VanDerWaalsContact O-N 3.09Å; L563-I565 HydrophobicContact CB-CD1 3.81Å; L563-I565 HydrophobicContact CB-CG1 3.82Å; L563-I565 HydrophobicContact CD1-CD1 3.96Å; L563-I565 PolarHBondContact O-N 2.85Å; I565-R567 PolarHBondContact O-N 2.93Å
566E51.2Low57.8Low186 Ų186114.7 Ų114.787%0.86960%0.602SS**  trans-60.6103.1163.9-76.1-168.8174.300108.4G564 S568G564-E566 PolarHBondContact O-N 2.89Å; G564-E566 VanDerWaalsContact O-N 3.12Å; E566-S568 PolarHBondContact O-N 3.44Å
567R47.3Very low58.1Low189 Ų189117.5 Ų117.571%0.71361%0.605SS**  trans-68.189.1167.3-81.9-172.5161.6-168.6-3.7108.1I565 N569I565-R567 PolarHBondContact O-N 2.93Å; R567-N569 PolarHBondContact O-N 3.06Å
568S44Very low58.8Low81 Ų81111.3 Ų111.357%0.56659%0.588SS**  trans-59.9118.2162.8-1790000107.9E566 K570E566-S568 PolarHBondContact O-N 3.44Å; S568-K570 PolarHBondContact O-N 3.1Å; S568-K570 PolarHBondContact OG-N 2.66Å
569N46.6Very low59.2Low163 Ų163113.3 Ų113.387%0.87260%0.601SS**SBendtrans-66.50.3174.9-80.2-17.5000112.9R567 P571R567-N569 PolarHBondContact O-N 3.06Å; N569-P571 WeakPolarHBondContact O-CD 3.49Å
570K41.3Very low60Low170 Ų170110 Ų11074%0.73958%0.582SS**SBendtrans-89.8112171.6-70-178.7179.5177.10108.8S568 L572S568-K570 PolarHBondContact O-N 3.1Å; S568-K570 PolarHBondContact OG-N 2.66Å; K570-L572 PolarHBondContact O-N 2.95Å
571P41.6Very low60.9Low79 Ų79110.2 Ų110.251%0.51358%0.581SS.*  trans-61.9131.6178.625.3-32.3000110.1N569 F573 T575N569-P571 WeakPolarHBondContact O-CD 3.49Å; P571-F573 WeakPolarHBondContact CB-O 3.48Å; P571-F573 PolarHBondContact O-N 3.31Å; P571-F573 VanDerWaalsContact O-N 3.1Å; P571-T575 HydrophobicContact CB-CG2 3.51Å; P571-T575 HydrophobicContact CG-CG2 3.94Å
572L46.1Very low61.6Low160 Ų160110.2 Ų110.284%0.83858%0.575SS**SBendtrans-61.6-16.6179.8-81.6100.8000113.7K570K570-L572 PolarHBondContact O-N 2.95Å
573F46.6Very low62.2Low93 Ų93108 Ų10841%0.40856%0.56SS.*SBendtrans-125.6150175.5-58.9-81.5000107.8P571 T575P571-F573 WeakPolarHBondContact CB-O 3.48Å; P571-F573 PolarHBondContact O-N 3.31Å; P571-F573 VanDerWaalsContact O-N 3.1Å; F573-T575 PolarHBondContact O-N 3.5Å
574P48.7Very low62.9Low88 Ų88103.6 Ų103.657%0.57154%0.536SS*.  trans-54.4108.2163.9-15.527.5000107.2N576P574-N576 PolarHBondContact O-N 2.9Å
575T50.2Low64.1Low105 Ų105105.2 Ų105.264%0.64453%0.525SS*.SBendtrans-65-6177.7380000112P571 F573P571-T575 HydrophobicContact CB-CG2 3.51Å; P571-T575 HydrophobicContact CG-CG2 3.94Å; F573-T575 PolarHBondContact O-N 3.5Å
576N62.4Low65.2Low102 Ų102106.3 Ų106.355%0.54554%0.536SS..SBendtrans-136.6107.6-175.9-79.5-54.9000110.2P574 R582P574-N576 PolarHBondContact O-N 2.9Å; N576-R582 PolarHBondContact OD1-NH2 3.22Å
577Y78.2Confident66.8Low111 Ų111101.9 Ų101.944%0.43553%0.525SS..  trans-58.9147.8160.6-63.1-74.4000109.7M581 R582 Y641 V644Y577-M581 HydrophobicContact CD1-CE 4.21Å; Y577-M581 HydrophobicContact CD1-SD 3.98Å; Y577-R582 PolarHBondContact O-NE 3.3Å; Y577-R582 PolarHBondContact O-NH2 3.4Å; Y577-Y641 HydrophobicContact CE1-CE2 4.23Å; Y577-V644 HydrophobicContact CD1-CG2 4.5Å; Y577-V644 HydrophobicContact CE1-CG1 4.41Å; Y577-V644 HydrophobicContact CE1-CG2 4.1Å
578S80.6Confident68.8Low40 Ų4095.3 Ų95.328%0.2850%0.504SS..  trans-56.7153.4175.771.40000110.6F580 M581 R582 E640S578-F580 PolarHBondContact O-N 3.01Å; S578-M581 PolarHBondContact O-N 3.06Å; S578-M581 VanDerWaalsContact O-N 3.1Å; S578-M581 PolarHBondContact OG-N 3.06Å; S578-R582 PolarHBondContact O-N 3.49Å; S578-R582 VanDerWaalsContact O-N 3.07Å; S578-E640 WeakPolarHBondContact CB-OE2 3.46Å; S578-E640 PolarHBondContact OG-OE2 3.1Å
579K81.7Confident70.8Confident197 Ų19793.9 Ų93.986%0.85749%0.494SS*.Hα-helixtrans-55.6-35.1174.8-171.2177.6179.7179.90111.3G583K579-G583 PolarHBondContact O-N 2.92Å
580F90Very high72.8Confident44 Ų4492 Ų9219%0.19348%0.484CS..Hα-helixtrans-61.7-52.4173.4171.5-102.7000112S578 R582 G583 Y584 R636 F637S578-F580 PolarHBondContact O-N 3.01Å; F580-R582 VanDerWaalsContact C-N 3.33Å; F580-R582 PolarHBondContact O-N 3.41Å; F580-G583 PolarHBondContact O-N 3.38Å; F580-Y584 HydrophobicContact CE2-CD2 4.05Å; F580-Y584 AromaticContact CZ-CD2 3.94Å; F580-Y584 HydrophobicContact CZ-CD2 3.94Å; F580-Y584 HydrophobicContact CZ-CG 4.25Å; F580-Y584 WeakPolarHBondContact O-CB 3.47Å; F580-Y584 PolarHBondContact O-N 3.48Å; F580-R636 HydrophobicContact CD1-CG 4.34Å; F580-R636 HydrophobicContact CE1-CB 4.19Å; F580-R636 HydrophobicContact CE1-CG 3.7Å; F580-R636 HydrophobicContact CZ-CB 4.14Å; F580-R636 HydrophobicContact CZ-CG 3.98Å; F580-F637 HydrophobicContact CE1-CB 4.27Å
581M85.7Confident75.1Confident20 Ų2085 Ų8510%0.09945%0.454CS..Hα-helixtrans-59.7-42.1179.9-83.4-170.4-8500112.5Y577 S578 Y584 F585 F637 E640 Y641Y577-M581 HydrophobicContact CD1-CE 4.21Å; Y577-M581 HydrophobicContact CD1-SD 3.98Å; S578-M581 PolarHBondContact O-N 3.06Å; S578-M581 VanDerWaalsContact O-N 3.1Å; S578-M581 PolarHBondContact OG-N 3.06Å; M581-Y584 PolarHBondContact O-N 3.39Å; M581-F585 WeakPolarHBondContact O-CB 3.49Å; M581-F585 PolarHBondContact O-N 3.49Å; M581-F637 HydrophobicContact CG-CD2 4.27Å; M581-F637 HydrophobicContact CG-CE2 4.17Å; M581-E640 HydrophobicContact CE-CB 3.93Å; M581-E640 HydrophobicContact CG-CB 4.14Å; M581-E640 HydrophobicContact SD-CB 3.92Å; M581-Y641 HydrophobicContact SD-CD2 4.28Å
582R85.4Confident77.5Confident127 Ų12781.4 Ų81.448%0.47943%0.431SS..Hα-helixtrans-63-49.9177.2-63.2-177-141-163.2-2.2111.6N576 Y577 S578 F580 Y584 F585 V586N576-R582 PolarHBondContact OD1-NH2 3.22Å; Y577-R582 PolarHBondContact O-NE 3.3Å; Y577-R582 PolarHBondContact O-NH2 3.4Å; S578-R582 PolarHBondContact O-N 3.49Å; S578-R582 VanDerWaalsContact O-N 3.07Å; F580-R582 VanDerWaalsContact C-N 3.33Å; F580-R582 PolarHBondContact O-N 3.41Å; R582-Y584 VanDerWaalsContact C-N 3.32Å; R582-Y584 PolarHBondContact O-N 3.23Å; R582-F585 PolarHBondContact O-N 3.15Å; R582-V586 WeakPolarHBondContact O-CG2 3.37Å; R582-V586 PolarHBondContact O-N 2.91Å
583G82.9Confident79.5Confident38 Ų3877.7 Ų77.739%0.39241%0.411SS..Hα-helixtrans-61.9-41.1177.500000112.3K579 F580 V586 S587K579-G583 PolarHBondContact O-N 2.92Å; F580-G583 PolarHBondContact O-N 3.38Å; G583-V586 PolarHBondContact O-N 2.97Å; G583-S587 PolarHBondContact O-N 3.04Å; G583-S587 VanDerWaalsContact O-N 3.13Å; G583-S587 PolarHBondContact O-OG 3.49Å
584Y88.1Confident81.6Confident22 Ų2280.7 Ų80.79%0.08642%0.419CS..Hα-helixtrans-66.9-39-179.5-161.7-94.1000112.6F580 M581 R582 S587 N588 F591 V592 D633 R634 F637F580-Y584 HydrophobicContact CE2-CD2 4.05Å; F580-Y584 AromaticContact CZ-CD2 3.94Å; F580-Y584 HydrophobicContact CZ-CD2 3.94Å; F580-Y584 HydrophobicContact CZ-CG 4.25Å; F580-Y584 WeakPolarHBondContact O-CB 3.47Å; F580-Y584 PolarHBondContact O-N 3.48Å; M581-Y584 PolarHBondContact O-N 3.39Å; R582-Y584 VanDerWaalsContact C-N 3.32Å; R582-Y584 PolarHBondContact O-N 3.23Å; Y584-S587 PolarHBondContact O-N 3.46Å; Y584-N588 HydrophobicContact CD1-CB 4.15Å; Y584-N588 HydrophobicContact CE1-CB 3.79Å; Y584-N588 WeakPolarHBondContact O-CB 3.44Å; Y584-N588 PolarHBondContact O-N 3.44Å; Y584-N588 PolarHBondContact O-ND2 2.92Å; Y584-F591 AromaticContact CE1-CD1 3.85Å; Y584-F591 HydrophobicContact CE1-CD1 3.85Å; Y584-F591 HydrophobicContact CE1-CE1 4.11Å; Y584-V592 HydrophobicContact CD1-CG2 4.25Å; Y584-D633 HydrophobicContact CE2-CB 3.75Å; Y584-R634 WeakPolarHBondContact OH-CG 3.29Å; Y584-F637 HydrophobicContact CD1-CB 3.84Å; Y584-F637 HydrophobicContact CD1-CD1 4.48Å; Y584-F637 AromaticContact CD1-CD2 3.47Å; Y584-F637 HydrophobicContact CD1-CD2 3.47Å; Y584-F637 VanDerWaalsContact CD1-CD2 3.47Å; Y584-F637 HydrophobicContact CD1-CE2 4.22Å; Y584-F637 AromaticContact CD1-CG 3.64Å; Y584-F637 HydrophobicContact CD1-CG 3.64Å; Y584-F637 HydrophobicContact CE1-CB 3.84Å; Y584-F637 HydrophobicContact CE1-CD2 4.22Å; Y584-F637 AromaticContact CE1-CG 3.92Å; Y584-F637 HydrophobicContact CE1-CG 3.92Å; Y584-F637 HydrophobicContact CG-CB 4.45Å; Y584-F637 HydrophobicContact CG-CD2 4.08Å; Y584-F637 HydrophobicContact CG-CG 4.49Å
585F85.9Confident83.6Confident99 Ų9976.5 Ų76.543%0.43439%0.393SS..Hα-helixtrans-60-46.7174.6177.1-100.5000111.8M581 R582 S587 N588 S589 V592M581-F585 WeakPolarHBondContact O-CB 3.49Å; M581-F585 PolarHBondContact O-N 3.49Å; R582-F585 PolarHBondContact O-N 3.15Å; F585-S587 VanDerWaalsContact C-N 3.28Å; F585-S587 PolarHBondContact O-N 3.26Å; F585-N588 PolarHBondContact O-N 3.31Å; F585-S589 WeakPolarHBondContact O-CA 3.45Å; F585-S589 PolarHBondContact O-N 3.31Å; F585-V592 HydrophobicContact CB-CG2 4.48Å; F585-V592 HydrophobicContact CD2-CB 3.81Å; F585-V592 HydrophobicContact CD2-CG1 3.63Å; F585-V592 HydrophobicContact CD2-CG2 4.08Å; F585-V592 HydrophobicContact CE2-CB 4.34Å; F585-V592 HydrophobicContact CE2-CG1 4.12Å
586V84.5Confident85.5Confident119 Ų11974.3 Ų74.372%0.72138%0.375SS*.Hα-helixtrans-60.1-40.4177.8173.70000111R582 G583R582-V586 WeakPolarHBondContact O-CG2 3.37Å; R582-V586 PolarHBondContact O-N 2.91Å; G583-V586 PolarHBondContact O-N 2.97Å
587S84Confident86.7Confident92 Ų9276.8 Ų76.864%0.64338%0.377SS*.Hα-helixtrans-83-19.3-179.3-55.40000115.1G583 Y584 F585G583-S587 PolarHBondContact O-N 3.04Å; G583-S587 VanDerWaalsContact O-N 3.13Å; G583-S587 PolarHBondContact O-OG 3.49Å; Y584-S587 PolarHBondContact O-N 3.46Å; F585-S587 VanDerWaalsContact C-N 3.28Å; F585-S587 PolarHBondContact O-N 3.26Å
588N89.9Confident87.3Confident52 Ų5272.9 Ų72.928%0.27836%0.362SS..  trans-143.142.4-170.1-62.1-94.1000112.9Y584 F585 D590 F591 V592Y584-N588 HydrophobicContact CD1-CB 4.15Å; Y584-N588 HydrophobicContact CE1-CB 3.79Å; Y584-N588 WeakPolarHBondContact O-CB 3.44Å; Y584-N588 PolarHBondContact O-N 3.44Å; Y584-N588 PolarHBondContact O-ND2 2.92Å; F585-N588 PolarHBondContact O-N 3.31Å; N588-D590 PolarHBondContact O-N 3.31Å; N588-F591 HydrophobicContact CB-CB 4.38Å; N588-F591 PolarHBondContact O-N 3.13Å; N588-F591 VanDerWaalsContact O-N 3.12Å; N588-V592 PolarHBondContact O-N 3.37Å; N588-V592 VanDerWaalsContact O-N 3.12Å
589S86.7Confident87.6Confident50 Ų5071 Ų7135%0.3535%0.349SS..Hα-helixtrans-51.5-46.9-173.957.50000113.8F585 F591 V592 L593F585-S589 WeakPolarHBondContact O-CA 3.45Å; F585-S589 PolarHBondContact O-N 3.31Å; S589-F591 VanDerWaalsContact C-N 3.3Å; S589-F591 PolarHBondContact O-N 3.43Å; S589-V592 PolarHBondContact O-N 3.37Å; S589-V592 VanDerWaalsContact O-N 3.12Å; S589-L593 WeakPolarHBondContact O-CG 3.4Å; S589-L593 PolarHBondContact O-N 3.32Å
590D87.8Confident87.7Confident123 Ų12363.3 Ų63.366%0.65832%0.32SS*.Hα-helixtrans-59.2-39.4-179.8-71.6-29.5000113.3N588 R594N588-D590 PolarHBondContact O-N 3.31Å; D590-R594 WeakPolarHBondContact O-CB 3.24Å; D590-R594 PolarHBondContact O-N 2.95Å; D590-R594 VanDerWaalsContact O-N 3.17Å
591F91.1Very high87.5Confident24 Ų2465.5 Ų65.511%0.10533%0.329CS..Hα-helixtrans-69.4-43.1177.4172.9-98.6000110.5Y584 N588 S589 R594 V595 M630 R634 F637 I638Y584-F591 AromaticContact CE1-CD1 3.85Å; Y584-F591 HydrophobicContact CE1-CD1 3.85Å; Y584-F591 HydrophobicContact CE1-CE1 4.11Å; N588-F591 HydrophobicContact CB-CB 4.38Å; N588-F591 PolarHBondContact O-N 3.13Å; N588-F591 VanDerWaalsContact O-N 3.12Å; S589-F591 VanDerWaalsContact C-N 3.3Å; S589-F591 PolarHBondContact O-N 3.43Å; F591-R594 WeakPolarHBondContact O-CB 3.39Å; F591-R594 PolarHBondContact O-N 3.48Å; F591-V595 HydrophobicContact CD1-CG2 4.21Å; F591-V595 HydrophobicContact CD2-CG2 4.44Å; F591-V595 HydrophobicContact CE1-CG2 3.76Å; F591-V595 HydrophobicContact CE2-CG2 3.98Å; F591-V595 HydrophobicContact CZ-CG2 3.62Å; F591-V595 WeakPolarHBondContact O-CG2 3.16Å; F591-V595 PolarHBondContact O-N 3.14Å; F591-M630 HydrophobicContact CZ-SD 4.23Å; F591-R634 HydrophobicContact CD1-CG 4.39Å; F591-R634 HydrophobicContact CE1-CB 3.99Å; F591-R634 HydrophobicContact CE1-CG 3.9Å; F591-R634 HydrophobicContact CE2-CB 4.27Å; F591-R634 HydrophobicContact CE2-CG 4.06Å; F591-R634 HydrophobicContact CZ-CB 3.61Å; F591-R634 HydrophobicContact CZ-CG 3.72Å; F591-F637 HydrophobicContact CD1-CD1 4.44Å; F591-F637 AromaticContact CE1-CD1 3.96Å; F591-F637 HydrophobicContact CE1-CD1 3.96Å; F591-I638 HydrophobicContact CZ-CD1 4Å; F591-I638 HydrophobicContact CZ-CG1 4.16Å
592V90.7Very high87.5Confident4 Ų465.1 Ų65.12%0.02433%0.328CS..Hα-helixtrans-61.9-47.1178.5176.20000111.4Y584 F585 N588 S589 R594 V595 E596 F637Y584-V592 HydrophobicContact CD1-CG2 4.25Å; F585-V592 HydrophobicContact CB-CG2 4.48Å; F585-V592 HydrophobicContact CD2-CB 3.81Å; F585-V592 HydrophobicContact CD2-CG1 3.63Å; F585-V592 HydrophobicContact CD2-CG2 4.08Å; F585-V592 HydrophobicContact CE2-CB 4.34Å; F585-V592 HydrophobicContact CE2-CG1 4.12Å; N588-V592 PolarHBondContact O-N 3.37Å; N588-V592 VanDerWaalsContact O-N 3.12Å; S589-V592 PolarHBondContact O-N 3.37Å; S589-V592 VanDerWaalsContact O-N 3.12Å; V592-R594 PolarHBondContact O-N 2.86Å; V592-V595 PolarHBondContact O-N 3.03Å; V592-V595 VanDerWaalsContact O-N 3.13Å; V592-E596 WeakPolarHBondContact O-CB 3.38Å; V592-E596 PolarHBondContact O-N 3.2Å; V592-F637 HydrophobicContact CB-CE1 4.08Å; V592-F637 HydrophobicContact CB-CZ 3.89Å; V592-F637 HydrophobicContact CG1-CE1 3.82Å; V592-F637 HydrophobicContact CG1-CE2 4.29Å; V592-F637 HydrophobicContact CG1-CZ 3.35Å; V592-F637 HydrophobicContact CG2-CD1 4.29Å; V592-F637 HydrophobicContact CG2-CD2 4.38Å; V592-F637 HydrophobicContact CG2-CE1 3.68Å; V592-F637 HydrophobicContact CG2-CE2 3.76Å; V592-F637 HydrophobicContact CG2-CZ 3.4Å; V592-F637 VanDerWaalsContact CG2-CZ 3.4Å
593L89.2Confident87.3Confident82 Ų8261.1 Ų61.143%0.42932%0.317SS..Hα-helixtrans-62.5-32.8178.4-68.2173.8000112.2S589 R597S589-L593 WeakPolarHBondContact O-CG 3.4Å; S589-L593 PolarHBondContact O-N 3.32Å; L593-R597 WeakPolarHBondContact O-CB 3.44Å; L593-R597 PolarHBondContact O-N 2.8Å
594R90.4Very high87Confident155 Ų15563 Ų6359%0.58532%0.316SS*.Hα-helixtrans-69.1-44.8173.4-167.4-175.1-54.4168.43.8111.6D590 F591 V592 R597 E598D590-R594 WeakPolarHBondContact O-CB 3.24Å; D590-R594 PolarHBondContact O-N 2.95Å; D590-R594 VanDerWaalsContact O-N 3.17Å; F591-R594 WeakPolarHBondContact O-CB 3.39Å; F591-R594 PolarHBondContact O-N 3.48Å; V592-R594 PolarHBondContact O-N 2.86Å; R594-R597 PolarHBondContact O-N 3.26Å; R594-E598 WeakPolarHBondContact O-CG 3.47Å; R594-E598 PolarHBondContact O-N 3.24Å; R594-E598 VanDerWaalsContact O-N 3.09Å
595V90.6Very high86.5Confident1 Ų164.9 Ų64.91%0.00633%0.33CS..Hα-helixtrans-60.7-47.2175.7171.20000110.3F591 V592 R597 E598 L599 F627 F637 I638 Y641F591-V595 HydrophobicContact CD1-CG2 4.21Å; F591-V595 HydrophobicContact CD2-CG2 4.44Å; F591-V595 HydrophobicContact CE1-CG2 3.76Å; F591-V595 HydrophobicContact CE2-CG2 3.98Å; F591-V595 HydrophobicContact CZ-CG2 3.62Å; F591-V595 WeakPolarHBondContact O-CG2 3.16Å; F591-V595 PolarHBondContact O-N 3.14Å; V592-V595 PolarHBondContact O-N 3.03Å; V592-V595 VanDerWaalsContact O-N 3.13Å; V595-R597 VanDerWaalsContact C-N 3.33Å; V595-R597 PolarHBondContact O-N 3.48Å; V595-E598 PolarHBondContact O-N 3.45Å; V595-L599 HydrophobicContact CG1-CD1 3.98Å; V595-L599 HydrophobicContact CG1-CG 4.26Å; V595-L599 WeakPolarHBondContact O-CG 3.39Å; V595-L599 PolarHBondContact O-N 3.21Å; V595-F627 HydrophobicContact CG1-CZ 4.26Å; V595-F627 HydrophobicContact CG2-CE1 4.07Å; V595-F637 HydrophobicContact CB-CE1 4.4Å; V595-F637 HydrophobicContact CG1-CE1 4.27Å; V595-I638 HydrophobicContact CG1-CG1 4.02Å; V595-I638 HydrophobicContact CG2-CD1 4.25Å; V595-I638 HydrophobicContact CG2-CG1 3.88Å; V595-Y641 HydrophobicContact CG1-CD1 4.18Å
596E89.2Confident86Confident58 Ų5860.3 Ų60.327%0.27131%0.31SS..Hα-helixtrans-56.3-46.3176.3-176.8176.7-154.400111.5V592 E598 L599 C600 Y641V592-E596 WeakPolarHBondContact O-CB 3.38Å; V592-E596 PolarHBondContact O-N 3.2Å; E596-E598 PolarHBondContact O-N 3.07Å; E596-L599 PolarHBondContact O-N 3.31Å; E596-C600 WeakPolarHBondContact O-CB 3.46Å; E596-C600 PolarHBondContact O-N 3.02Å; E596-C600 PolarHBondContact O-SG 3.11Å; E596-Y641 HydrophobicContact CB-CE1 4Å; E596-Y641 HydrophobicContact CG-CE1 4.35Å; E596-Y641 PolarHBondContact OE1-OH 3.37Å
597R88.8Confident85.2Confident154 Ų15458.7 Ų58.758%0.58130%0.297SS*.Hα-helixtrans-57.7-46.5176.4-172.9-172.3-57.51791.4112.6L593 R594 V595 C600 K601L593-R597 WeakPolarHBondContact O-CB 3.44Å; L593-R597 PolarHBondContact O-N 2.8Å; R594-R597 PolarHBondContact O-N 3.26Å; V595-R597 VanDerWaalsContact C-N 3.33Å; V595-R597 PolarHBondContact O-N 3.48Å; R597-C600 PolarHBondContact O-N 3.31Å; R597-K601 HydrophobicContact CG-CD 4.47Å; R597-K601 VanDerWaalsContact O-CG 3.31Å; R597-K601 WeakPolarHBondContact O-CG 3.35Å; R597-K601 PolarHBondContact O-N 3.47Å
598E89.6Confident84.4Confident30 Ų3059.7 Ų59.714%0.1429%0.292CS..Hα-helixtrans-70.8-35.6-179-62.7-48.2129.400112.4R594 V595 E596 K601 L602 Y625 F627R594-E598 WeakPolarHBondContact O-CG 3.47Å; R594-E598 PolarHBondContact O-N 3.24Å; R594-E598 VanDerWaalsContact O-N 3.09Å; V595-E598 PolarHBondContact O-N 3.45Å; E596-E598 PolarHBondContact O-N 3.07Å; E598-K601 IonicContact OE1-NZ 3.35Å; E598-K601 PolarHBondContact OE1-NZ 2.71Å; E598-K601 IonicContact OE2-NZ 2.98Å; E598-L602 WeakPolarHBondContact O-CB 3.42Å; E598-L602 PolarHBondContact O-N 3.36Å; E598-Y625 HydrophobicContact CB-CD1 4.34Å; E598-Y625 HydrophobicContact CB-CE1 4.02Å; E598-Y625 HydrophobicContact CB-CE2 4.46Å; E598-Y625 HydrophobicContact CG-CE1 4.1Å; E598-Y625 HydrophobicContact CG-CE2 4.39Å; E598-F627 HydrophobicContact CB-CE1 4.35Å; E598-F627 HydrophobicContact CB-CZ 4.2Å
599L88.1Confident83.2Confident0 Ų059.3 Ų59.30%029%0.291CS..Hα-helixtrans-65.6-43.3172.8-67.8-178.6000111.7V595 E596 L602 V603 Y641 F645 M647 V662V595-L599 HydrophobicContact CG1-CD1 3.98Å; V595-L599 HydrophobicContact CG1-CG 4.26Å; V595-L599 WeakPolarHBondContact O-CG 3.39Å; V595-L599 PolarHBondContact O-N 3.21Å; E596-L599 PolarHBondContact O-N 3.31Å; L599-L602 WeakPolarHBondContact O-CB 3.28Å; L599-L602 PolarHBondContact O-N 3.28Å; L599-V603 WeakPolarHBondContact O-CG2 3.41Å; L599-V603 PolarHBondContact O-N 3.28Å; L599-Y641 HydrophobicContact CD1-CD1 3.64Å; L599-Y641 HydrophobicContact CD1-CE1 4.12Å; L599-F645 HydrophobicContact CB-CE2 4.45Å; L599-F645 HydrophobicContact CD1-CD2 3.88Å; L599-F645 HydrophobicContact CD1-CE2 3.96Å; L599-M647 HydrophobicContact CD2-SD 3.92Å; L599-V662 HydrophobicContact CD2-CB 4.28Å; L599-V662 HydrophobicContact CD2-CG1 3.83Å; L599-V662 HydrophobicContact CD2-CG2 4.24Å
600C83.4Confident81.9Confident35 Ų3560.2 Ų60.224%0.23629%0.289CS..Hα-helixtrans-60.5-47175.3-73.30000111.7E596 R597 L602 V603 E604E596-C600 WeakPolarHBondContact O-CB 3.46Å; E596-C600 PolarHBondContact O-N 3.02Å; E596-C600 PolarHBondContact O-SG 3.11Å; R597-C600 PolarHBondContact O-N 3.31Å; C600-L602 VanDerWaalsContact C-N 3.26Å; C600-L602 PolarHBondContact O-N 2.81Å; C600-V603 WeakPolarHBondContact O-CB 3.35Å; C600-V603 PolarHBondContact O-N 2.77Å; C600-E604 WeakPolarHBondContact O-CG 3.5Å; C600-E604 PolarHBondContact O-N 3.14Å
601K85.5Confident80.5Confident90 Ų9059 Ų5939%0.39129%0.289SS..Hα-helixtrans-59.2-38174.3-73.5170.6179.6173.20112.4R597 E598 E604 T605R597-K601 HydrophobicContact CG-CD 4.47Å; R597-K601 VanDerWaalsContact O-CG 3.31Å; R597-K601 WeakPolarHBondContact O-CG 3.35Å; R597-K601 PolarHBondContact O-N 3.47Å; E598-K601 IonicContact OE1-NZ 3.35Å; E598-K601 PolarHBondContact OE1-NZ 2.71Å; E598-K601 IonicContact OE2-NZ 2.98Å; K601-E604 PolarHBondContact O-N 3.47Å; K601-T605 WeakPolarHBondContact O-CB 3.2Å; K601-T605 PolarHBondContact O-N 3.34Å; K601-T605 PolarHBondContact O-OG1 2.78Å
602L85.2Confident78.8Confident13 Ų1368.1 Ų68.17%0.06832%0.323CS..Hα-helixtrans-64.6-42.6177.3-175.163.3000111.3E598 L599 C600 T605 A606 K623 M647 V662 C664E598-L602 WeakPolarHBondContact O-CB 3.42Å; E598-L602 PolarHBondContact O-N 3.36Å; L599-L602 WeakPolarHBondContact O-CB 3.28Å; L599-L602 PolarHBondContact O-N 3.28Å; C600-L602 VanDerWaalsContact C-N 3.26Å; C600-L602 PolarHBondContact O-N 2.81Å; L602-T605 PolarHBondContact O-N 3.16Å; L602-A606 WeakPolarHBondContact O-CB 3.39Å; L602-A606 PolarHBondContact O-N 3.18Å; L602-K623 HydrophobicContact CD1-CB 3.74Å; L602-M647 HydrophobicContact CD2-CE 4.33Å; L602-M647 HydrophobicContact CD2-SD 4Å; L602-V662 HydrophobicContact CD2-CB 4.46Å; L602-V662 HydrophobicContact CD2-CG1 4.26Å; L602-C664 HydrophobicContact CD2-CB 4Å; L602-C664 HydrophobicContact CG-CB 3.93Å
603V81.8Confident77.1Confident43 Ų4370.8 Ų70.826%0.26134%0.337SS..Hα-helixtrans-61.7-48.6172.9176.10000110.9L599 C600 T605 A606 N607 F645 M647L599-V603 WeakPolarHBondContact O-CG2 3.41Å; L599-V603 PolarHBondContact O-N 3.28Å; C600-V603 WeakPolarHBondContact O-CB 3.35Å; C600-V603 PolarHBondContact O-N 2.77Å; V603-T605 VanDerWaalsContact C-N 3.32Å; V603-T605 PolarHBondContact O-N 3.29Å; V603-A606 PolarHBondContact O-N 3.44Å; V603-N607 WeakPolarHBondContact CG1-ND2 3.49Å; V603-N607 WeakPolarHBondContact O-CB 3.05Å; V603-N607 VanDerWaalsContact O-CG 3.3Å; V603-N607 PolarHBondContact O-N 2.93Å; V603-N607 PolarHBondContact O-ND2 2.66Å; V603-F645 HydrophobicContact CG2-CD1 4.24Å; V603-M647 HydrophobicContact CB-CE 4.44Å; V603-M647 HydrophobicContact CG2-CE 3.17Å
604E77.5Confident75.3Confident78 Ų7870.7 Ų70.736%0.36434%0.342SS..Hα-helixtrans-58.4-45179-73.8172.3-172.500111.4C600 K601 N607 Q608C600-E604 WeakPolarHBondContact O-CG 3.5Å; C600-E604 PolarHBondContact O-N 3.14Å; K601-E604 PolarHBondContact O-N 3.47Å; E604-N607 PolarHBondContact O-N 3.49Å; E604-Q608 WeakPolarHBondContact O-CB 3.47Å; E604-Q608 VanDerWaalsContact O-CG 3.31Å; E604-Q608 WeakPolarHBondContact O-CG 3.36Å; E604-Q608 PolarHBondContact O-N 3.25Å
605T76.8Confident73.5Confident61 Ų6166.4 Ų66.437%0.37434%0.341SS..Hα-helixtrans-65.3-41.5178.3-53.90000111.5K601 L602 V603 N607 Q608 V609K601-T605 WeakPolarHBondContact O-CB 3.2Å; K601-T605 PolarHBondContact O-N 3.34Å; K601-T605 PolarHBondContact O-OG1 2.78Å; L602-T605 PolarHBondContact O-N 3.16Å; V603-T605 VanDerWaalsContact C-N 3.32Å; V603-T605 PolarHBondContact O-N 3.29Å; T605-N607 VanDerWaalsContact C-N 3.33Å; T605-Q608 PolarHBondContact O-N 2.75Å; T605-V609 WeakPolarHBondContact O-CG2 3.33Å; T605-V609 PolarHBondContact O-N 3.06Å; T605-V609 VanDerWaalsContact O-N 3.16Å
606A74.7Confident71.6Confident3 Ų374.6 Ų74.63%0.02538%0.379CS..Hα-helixtrans-62.4-41.6175.400000111.4L602 V603 V609 F610 K623 M666L602-A606 WeakPolarHBondContact O-CB 3.39Å; L602-A606 PolarHBondContact O-N 3.18Å; V603-A606 PolarHBondContact O-N 3.44Å; A606-V609 PolarHBondContact O-N 3.4Å; A606-F610 PolarHBondContact O-N 3.42Å; A606-F610 VanDerWaalsContact O-N 3.09Å; A606-K623 HydrophobicContact CB-CG 4.46Å; A606-M666 WeakPolarHBondContact O-CE 3.3Å
607N69.2Low69.8Low84 Ų8473.8 Ų73.845%0.44938%0.382SS..Hα-helixtrans-69.6-38.4177.9-73-18.3000113.1V603 E604 T605 V609 F610 C611V603-N607 WeakPolarHBondContact CG1-ND2 3.49Å; V603-N607 WeakPolarHBondContact O-CB 3.05Å; V603-N607 VanDerWaalsContact O-CG 3.3Å; V603-N607 PolarHBondContact O-N 2.93Å; V603-N607 PolarHBondContact O-ND2 2.66Å; E604-N607 PolarHBondContact O-N 3.49Å; T605-N607 VanDerWaalsContact C-N 3.33Å; N607-V609 VanDerWaalsContact C-N 3.32Å; N607-V609 PolarHBondContact O-N 3.3Å; N607-F610 VanDerWaalsContact O-CB 3.28Å; N607-F610 WeakPolarHBondContact O-CB 3.48Å; N607-F610 PolarHBondContact O-N 2.86Å; N607-C611 PolarHBondContact O-N 3.44Å; N607-C611 PolarHBondContact O-SG 3.37Å; N607-C611 VanDerWaalsContact O-SG 3.38Å
608Q66.1Low68.1Low114 Ų11471.2 Ų71.253%0.53337%0.372SS..Hα-helixtrans-63.6-39.8176-76.5176.410.700111.9E604 T605 F610 C611E604-Q608 WeakPolarHBondContact O-CB 3.47Å; E604-Q608 VanDerWaalsContact O-CG 3.31Å; E604-Q608 WeakPolarHBondContact O-CG 3.36Å; E604-Q608 PolarHBondContact O-N 3.25Å; T605-Q608 PolarHBondContact O-N 2.75Å; Q608-F610 VanDerWaalsContact C-N 3.32Å; Q608-C611 PolarHBondContact O-N 3.41Å
609V64Low66.2Low43 Ų4378.8 Ų78.826%0.26141%0.405SS..Hα-helixtrans-68.5-33.7176173.80000111T605 A606 N607 C611 R612 L613T605-V609 WeakPolarHBondContact O-CG2 3.33Å; T605-V609 PolarHBondContact O-N 3.06Å; T605-V609 VanDerWaalsContact O-N 3.16Å; A606-V609 PolarHBondContact O-N 3.4Å; N607-V609 VanDerWaalsContact C-N 3.32Å; N607-V609 PolarHBondContact O-N 3.3Å; V609-C611 VanDerWaalsContact C-N 3.31Å; V609-C611 PolarHBondContact O-N 3.26Å; V609-R612 PolarHBondContact O-N 3.12Å; V609-L613 HydrophobicContact CG1-CD1 3.41Å; V609-L613 VanDerWaalsContact CG1-CD1 3.41Å; V609-L613 HydrophobicContact CG1-CG 4.01Å; V609-L613 WeakPolarHBondContact O-CG 3.48Å; V609-L613 PolarHBondContact O-N 3.47Å
610F61.3Low64.5Low69 Ų6985.8 Ų85.830%0.30344%0.442SS..Hα-helixtrans-57-43.1174.5-171.4-98.3000113A606 N607 Q608 R612 R618 M666A606-F610 PolarHBondContact O-N 3.42Å; A606-F610 VanDerWaalsContact O-N 3.09Å; N607-F610 VanDerWaalsContact O-CB 3.28Å; N607-F610 WeakPolarHBondContact O-CB 3.48Å; N607-F610 PolarHBondContact O-N 2.86Å; Q608-F610 VanDerWaalsContact C-N 3.32Å; F610-R612 PolarHBondContact O-N 3.46Å; F610-R618 HydrophobicContact CD2-CG 4.37Å; F610-R618 HydrophobicContact CE2-CG 4.32Å; F610-M666 HydrophobicContact CB-CE 3.19Å; F610-M666 HydrophobicContact CD2-CE 3.43Å; F610-M666 VanDerWaalsContact CD2-CE 3.43Å; F610-M666 HydrophobicContact CG-CE 3.76Å; F610-M666 VanDerWaalsContact N-CE 3.33Å
611C57.3Low63.5Low98 Ų9885.1 Ų85.166%0.66244%0.441SS*.Hα-helixtrans-69.4-22.1-177.4-61.30000113.1N607 Q608 V609N607-C611 PolarHBondContact O-N 3.44Å; N607-C611 PolarHBondContact O-SG 3.37Å; N607-C611 VanDerWaalsContact O-SG 3.38Å; Q608-C611 PolarHBondContact O-N 3.41Å; V609-C611 VanDerWaalsContact C-N 3.31Å; V609-C611 PolarHBondContact O-N 3.26Å
612R55.7Low63.1Low216 Ų21684.8 Ų84.882%0.81545%0.447SS*.Hα-helixtrans-99.8-13.1-175.9-64.2-175.2-174.6169.82.8114.4V609 F610V609-R612 PolarHBondContact O-N 3.12Å; F610-R612 PolarHBondContact O-N 3.46Å
613L54.5Low63Low60 Ų6088.3 Ų88.331%0.31446%0.461SS..SBendtrans-99.2137.8-175-70.4178.4000112.5V609 A617 R618V609-L613 HydrophobicContact CG1-CD1 3.41Å; V609-L613 VanDerWaalsContact CG1-CD1 3.41Å; V609-L613 HydrophobicContact CG1-CG 4.01Å; V609-L613 WeakPolarHBondContact O-CG 3.48Å; V609-L613 PolarHBondContact O-N 3.47Å; L613-A617 HydrophobicContact CB-CB 4.12Å; L613-A617 HydrophobicContact CD1-CB 4.42Å; L613-A617 HydrophobicContact CD2-CB 4.14Å; L613-A617 HydrophobicContact CG-CB 4.46Å; L613-R618 PolarHBondContact O-NE 3.22Å; L613-R618 PolarHBondContact O-NH2 3.02Å
614S50.9Low63.4Low79 Ų7989.6 Ų89.655%0.55247%0.473SS*.  trans-59.1153.2170.764.90000111.2Q616 A617 R618S614-Q616 PolarHBondContact O-N 3.29Å; S614-A617 PolarHBondContact O-N 2.99Å; S614-R618 PolarHBondContact O-N 3.19Å
615A54.2Low64.1Low66 Ų6689.8 Ų89.855%0.54547%0.471SS..THydrogen-bonded Turntrans-51.8-34.3-175.800000113.8
616Q50.3Low64.8Low172 Ų17291.8 Ų91.880%0.80448%0.475SS*.THydrogen-bonded Turntrans-71.1-33.7179.1-147.575.8-0.400112.9S614S614-Q616 PolarHBondContact O-N 3.29Å
617A50.8Low65.6Low41 Ų4192.2 Ų92.234%0.33948%0.477SS..G310 helixtrans-79.5-15.3179.700000113.5L613 S614 K619L613-A617 HydrophobicContact CB-CB 4.12Å; L613-A617 HydrophobicContact CD1-CB 4.42Å; L613-A617 HydrophobicContact CD2-CB 4.14Å; L613-A617 HydrophobicContact CG-CB 4.46Å; S614-A617 PolarHBondContact O-N 2.99Å; A617-K619 VanDerWaalsContact C-N 3.29Å; A617-K619 PolarHBondContact O-N 2.84Å
618R52.6Low66.6Low101 Ų10192 Ų9238%0.38148%0.48SS..G310 helixtrans-66.8-23.3-178.9-66175.4-168.6163.9-1.1114.1F610 L613 S614 N620F610-R618 HydrophobicContact CD2-CG 4.37Å; F610-R618 HydrophobicContact CE2-CG 4.32Å; L613-R618 PolarHBondContact O-NE 3.22Å; L613-R618 PolarHBondContact O-NH2 3.02Å; S614-R618 PolarHBondContact O-N 3.19Å; R618-N620 VanDerWaalsContact C-N 3.32Å; R618-N620 PolarHBondContact O-N 3.32Å
619K51.1Low67.7Low189 Ų18990.1 Ų90.182%0.82248%0.478SS*.G310 helixtrans-71.2-22.8-176-77.7-176176.7178.80114.2A617A617-K619 VanDerWaalsContact C-N 3.29Å; A617-K619 PolarHBondContact O-N 2.84Å
620N52.5Low68.8Low146 Ų14688.6 Ų88.678%0.78147%0.468SS*.SBendtrans-118.35.1-170.9-68.2-2.6000114.3R618 T622R618-N620 VanDerWaalsContact C-N 3.32Å; R618-N620 PolarHBondContact O-N 3.32Å; N620-T622 PolarHBondContact O-N 3.36Å
621G62.3Low70.1Confident21 Ų2187.5 Ų87.522%0.21647%0.468CS..  trans-76.9100.8176.800000111.5M666G621-M666 WeakPolarHBondContact O-CG 3.46Å
622T75.9Confident71.6Confident83 Ų8388.3 Ų88.351%0.50947%0.466SS..EExtended strand (participates in β ladder)trans-109129.816557.50000108.9N620 K665N620-T622 PolarHBondContact O-N 3.36Å; T622-K665 HydrophobicContact CG2-CG 3.9Å
623K83.5Confident73.2Confident87 Ų8781.8 Ų81.838%0.37845%0.447SS..EExtended strand (participates in β ladder)trans-106.1136.5170.5-68.8-60.8-174.3-177.50108.5L602 A606 C664L602-K623 HydrophobicContact CD1-CB 3.74Å; A606-K623 HydrophobicContact CB-CG 4.46Å; K623-C664 PolarHBondContact N-O 2.67Å; K623-C664 VanDerWaalsContact N-O 3.13Å; K623-C664 PolarHBondContact O-N 2.87Å
624S89.9Confident75Confident71 Ų7184 Ų8450%0.49745%0.451SS..EExtended strand (participates in β ladder)trans-126.6143.5-178.358.80000111.3V662S624-V662 CarbonylContact C-O 3.58Å; S624-V662 WeakPolarHBondContact CA-O 3.12Å
625Y91.8Very high76.9Confident82 Ų8281.9 Ų81.932%0.32243%0.431SS..EExtended strand (participates in β ladder)trans-119.7127.1169.6-174.5-92.7000109.8E598 F627 T661 V662E598-Y625 HydrophobicContact CB-CD1 4.34Å; E598-Y625 HydrophobicContact CB-CE1 4.02Å; E598-Y625 HydrophobicContact CB-CE2 4.46Å; E598-Y625 HydrophobicContact CG-CE1 4.1Å; E598-Y625 HydrophobicContact CG-CE2 4.39Å; Y625-F627 HydrophobicContact CD1-CD1 4.19Å; Y625-F627 AromaticContact CD1-CD2 3.72Å; Y625-F627 HydrophobicContact CD1-CD2 3.72Å; Y625-F627 HydrophobicContact CD1-CE1 4.03Å; Y625-F627 AromaticContact CD1-CE2 3.55Å; Y625-F627 HydrophobicContact CD1-CE2 3.55Å; Y625-F627 HydrophobicContact CD1-CG 4.04Å; Y625-F627 AromaticContact CD1-CZ 3.71Å; Y625-F627 HydrophobicContact CD1-CZ 3.71Å; Y625-F627 AromaticContact CE1-CD1 3.71Å; Y625-F627 HydrophobicContact CE1-CD1 3.71Å; Y625-F627 HydrophobicContact CE1-CD2 4.09Å; Y625-F627 AromaticContact CE1-CE1 3.65Å; Y625-F627 HydrophobicContact CE1-CE1 3.65Å; Y625-F627 HydrophobicContact CE1-CE2 4.04Å; Y625-F627 AromaticContact CE1-CG 3.92Å; Y625-F627 HydrophobicContact CE1-CG 3.92Å; Y625-F627 AromaticContact CE1-CZ 3.82Å; Y625-F627 HydrophobicContact CE1-CZ 3.82Å; Y625-T661 WeakPolarHBondContact O-CA 3.39Å; Y625-V662 PolarHBondContact N-O 3.47Å; Y625-V662 PolarHBondContact O-N 3.01Å
626H91.9Very high78.7Confident103 Ų10384.4 Ų84.448%0.47743%0.426SS..EExtended strand (participates in β ladder)trans-97.5111.3-178.9-177.281.1000110.1S659 T661H626-S659 WeakPolarHBondContact CE1-CB 3.35Å; H626-S659 PolarHBondContact CE1-OG 3.39Å; H626-T661 PolarHBondContact ND1-OG1 2.91Å
627F92.7Very high80.8Confident12 Ų1276.4 Ų76.45%0.05339%0.389CS..EExtended strand (participates in β ladder)trans-82.7138.5171.1-67.7-91000110.6V595 E598 Y625 M630 I638 S659 V660 V662V595-F627 HydrophobicContact CG1-CZ 4.26Å; V595-F627 HydrophobicContact CG2-CE1 4.07Å; E598-F627 HydrophobicContact CB-CE1 4.35Å; E598-F627 HydrophobicContact CB-CZ 4.2Å; Y625-F627 HydrophobicContact CD1-CD1 4.19Å; Y625-F627 AromaticContact CD1-CD2 3.72Å; Y625-F627 HydrophobicContact CD1-CD2 3.72Å; Y625-F627 HydrophobicContact CD1-CE1 4.03Å; Y625-F627 AromaticContact CD1-CE2 3.55Å; Y625-F627 HydrophobicContact CD1-CE2 3.55Å; Y625-F627 HydrophobicContact CD1-CG 4.04Å; Y625-F627 AromaticContact CD1-CZ 3.71Å; Y625-F627 HydrophobicContact CD1-CZ 3.71Å; Y625-F627 AromaticContact CE1-CD1 3.71Å; Y625-F627 HydrophobicContact CE1-CD1 3.71Å; Y625-F627 HydrophobicContact CE1-CD2 4.09Å; Y625-F627 AromaticContact CE1-CE1 3.65Å; Y625-F627 HydrophobicContact CE1-CE1 3.65Å; Y625-F627 HydrophobicContact CE1-CE2 4.04Å; Y625-F627 AromaticContact CE1-CG 3.92Å; Y625-F627 HydrophobicContact CE1-CG 3.92Å; Y625-F627 AromaticContact CE1-CZ 3.82Å; Y625-F627 HydrophobicContact CE1-CZ 3.82Å; F627-M630 HydrophobicContact CB-CE 3.42Å; F627-M630 VanDerWaalsContact CB-CE 3.42Å; F627-M630 HydrophobicContact CD1-CE 4.38Å; F627-M630 HydrophobicContact CG-CE 4.2Å; F627-I638 HydrophobicContact CB-CD1 4.19Å; F627-I638 HydrophobicContact CD1-CD1 3.87Å; F627-I638 HydrophobicContact CD2-CD1 3.98Å; F627-I638 HydrophobicContact CD2-CG2 4.18Å; F627-I638 HydrophobicContact CE1-CD1 4.22Å; F627-I638 HydrophobicContact CE2-CD1 4.31Å; F627-I638 HydrophobicContact CE2-CG2 3.99Å; F627-I638 HydrophobicContact CG-CD1 3.76Å; F627-I638 HydrophobicContact CZ-CD1 4.42Å; F627-S659 WeakPolarHBondContact O-CB 3.4Å; F627-V660 WeakPolarHBondContact CA-O 3.45Å; F627-V660 WeakPolarHBondContact CB-O 3.42Å; F627-V660 PolarHBondContact N-O 3.04Å; F627-V660 PolarHBondContact O-N 3.26Å; F627-V662 HydrophobicContact CD2-CG2 4.04Å; F627-V662 HydrophobicContact CE2-CB 4.5Å; F627-V662 HydrophobicContact CE2-CG2 3.64Å
628P89.8Confident82.8Confident80 Ų8074.4 Ų74.452%0.51937%0.373SS..EExtended strand (participates in β ladder)trans-63.2163.1-178.227.6-35.7000112.4M630P628-M630 WeakPolarHBondContact O-CE 3.48Å; P628-M630 PolarHBondContact O-N 2.7Å
629P88.3Confident84.6Confident74 Ų7470.9 Ų70.948%0.48136%0.364SS..EExtended strand (participates in β ladder)trans-42.1128170.8-35.740.6000113.8Q657 C658P629-Q657 HydrophobicContact CB-CB 4.19Å; P629-Q657 WeakPolarHBondContact CB-O 3.21Å; P629-C658 WeakPolarHBondContact CA-O 3.21Å
630M87.9Confident86.4Confident10 Ų1063.7 Ų63.75%0.04933%0.333CS..EExtended strand (participates in β ladder)trans-152.1168.1-176.669.2-178.368.400113.8F591 F627 P628 R634 R635 I638 C658F591-M630 HydrophobicContact CZ-SD 4.23Å; F627-M630 HydrophobicContact CB-CE 3.42Å; F627-M630 VanDerWaalsContact CB-CE 3.42Å; F627-M630 HydrophobicContact CD1-CE 4.38Å; F627-M630 HydrophobicContact CG-CE 4.2Å; P628-M630 WeakPolarHBondContact O-CE 3.48Å; P628-M630 PolarHBondContact O-N 2.7Å; M630-R634 HydrophobicContact CB-CB 4.14Å; M630-R634 HydrophobicContact CG-CB 3.85Å; M630-R634 HydrophobicContact SD-CB 3.38Å; M630-R634 WeakPolarHBondContact SD-CB 3.37Å; M630-R635 HydrophobicContact CG-CG 3.43Å; M630-R635 VanDerWaalsContact CG-CG 3.43Å; M630-R635 PolarHBondContact O-NE 3.14Å; M630-R635 HydrophobicContact SD-CG 3.96Å; M630-I638 HydrophobicContact CE-CD1 3.61Å; M630-I638 HydrophobicContact SD-CD1 3.51Å; M630-I638 VanDerWaalsContact SD-CD1 3.51Å; M630-C658 PolarHBondContact N-O 2.91Å
631S89Confident88.2Confident46 Ų4657.6 Ų57.632%0.32230%0.299SS..  trans-60.3156.3177.167.50000113D633 R634 R635S631-D633 VanDerWaalsContact C-N 3.3Å; S631-D633 PolarHBondContact O-N 2.93Å; S631-R634 PolarHBondContact O-N 3.45Å; S631-R635 WeakPolarHBondContact O-CG 3.07Å; S631-R635 PolarHBondContact O-N 3.36Å; S631-R635 VanDerWaalsContact O-N 3.16Å
632L87.3Confident89.4Confident115 Ų11556.6 Ų56.660%0.60229%0.289SS*.Hα-helixtrans-55.5-41.9-179.3-176.5142.9000112.7R634 R635 R636L632-R634 PolarHBondContact O-N 3.22Å; L632-R635 PolarHBondContact O-N 3.5Å; L632-R636 WeakPolarHBondContact O-CB 3.34Å; L632-R636 PolarHBondContact O-N 3.47Å
633D90.2Very high89.8Confident80 Ų8059.8 Ų59.843%0.42830%0.296SS..Hα-helixtrans-66.7-38.9-179.3-64.8-36000112.9Y584 S631 R635 R636 F637Y584-D633 HydrophobicContact CE2-CB 3.75Å; S631-D633 VanDerWaalsContact C-N 3.3Å; S631-D633 PolarHBondContact O-N 2.93Å; D633-R635 VanDerWaalsContact C-N 3.33Å; D633-R635 PolarHBondContact O-N 3.41Å; D633-R636 PolarHBondContact O-N 3.1Å; D633-F637 PolarHBondContact O-N 3.29Å
634R92.2Very high89.6Confident106 Ų10657.1 Ų57.140%0.429%0.287SS..Hα-helixtrans-63.2-41.4175.3-73.7-178.8176.5-177.92.6111.1Y584 F591 M630 S631 L632 F637 I638Y584-R634 WeakPolarHBondContact OH-CG 3.29Å; F591-R634 HydrophobicContact CD1-CG 4.39Å; F591-R634 HydrophobicContact CE1-CB 3.99Å; F591-R634 HydrophobicContact CE1-CG 3.9Å; F591-R634 HydrophobicContact CE2-CB 4.27Å; F591-R634 HydrophobicContact CE2-CG 4.06Å; F591-R634 HydrophobicContact CZ-CB 3.61Å; F591-R634 HydrophobicContact CZ-CG 3.72Å; M630-R634 HydrophobicContact CB-CB 4.14Å; M630-R634 HydrophobicContact CG-CB 3.85Å; M630-R634 HydrophobicContact SD-CB 3.38Å; M630-R634 WeakPolarHBondContact SD-CB 3.37Å; S631-R634 PolarHBondContact O-N 3.45Å; L632-R634 PolarHBondContact O-N 3.22Å; R634-F637 PolarHBondContact O-N 2.95Å; R634-I638 WeakPolarHBondContact O-CG1 3.43Å; R634-I638 PolarHBondContact O-N 3.39Å
635R91Very high89Confident34 Ų3455.7 Ų55.713%0.12827%0.272CS..Hα-helixtrans-65.1-41.5176.1-64.5-167.7-90152.3-9.6112.6M630 S631 L632 D633 I638 S639 S656 C658 V660M630-R635 HydrophobicContact CG-CG 3.43Å; M630-R635 VanDerWaalsContact CG-CG 3.43Å; M630-R635 PolarHBondContact O-NE 3.14Å; M630-R635 HydrophobicContact SD-CG 3.96Å; S631-R635 WeakPolarHBondContact O-CG 3.07Å; S631-R635 PolarHBondContact O-N 3.36Å; S631-R635 VanDerWaalsContact O-N 3.16Å; L632-R635 PolarHBondContact O-N 3.5Å; D633-R635 VanDerWaalsContact C-N 3.33Å; D633-R635 PolarHBondContact O-N 3.41Å; R635-I638 PolarHBondContact O-N 3.33Å; R635-S639 WeakPolarHBondContact O-CB 3.33Å; R635-S639 PolarHBondContact O-N 3.35Å; R635-S639 PolarHBondContact O-OG 3.04Å; R635-S656 PolarHBondContact NH2-O 3.07Å; R635-C658 WeakPolarHBondContact CD-O 3.39Å; R635-C658 VanDerWaalsContact CZ-CB 3.46Å; R635-C658 PolarHBondContact NH1-SG 3.46Å; R635-C658 VanDerWaalsContact NH1-SG 3.35Å; R635-V660 HydrophobicContact CB-CG2 3.63Å; R635-V660 HydrophobicContact CG-CG2 3.4Å; R635-V660 VanDerWaalsContact CG-CG2 3.4Å
636R91.7Very high88.3Confident119 Ų11954.9 Ų54.945%0.44928%0.278SS..Hα-helixtrans-61.7-45.5175.4-177-177.6171.9176.81.5110.8F580 L632 D633 S639 E640F580-R636 HydrophobicContact CD1-CG 4.34Å; F580-R636 HydrophobicContact CE1-CB 4.19Å; F580-R636 HydrophobicContact CE1-CG 3.7Å; F580-R636 HydrophobicContact CZ-CB 4.14Å; F580-R636 HydrophobicContact CZ-CG 3.98Å; L632-R636 WeakPolarHBondContact O-CB 3.34Å; L632-R636 PolarHBondContact O-N 3.47Å; D633-R636 PolarHBondContact O-N 3.1Å; R636-S639 PolarHBondContact O-N 3.28Å; R636-E640 IonicContact CZ-OE1 3.56Å; R636-E640 IonicContact NE-OE1 3.91Å; R636-E640 PolarHBondContact NE-OE1 3.44Å; R636-E640 IonicContact NH2-OE1 3.01Å; R636-E640 PolarHBondContact NH2-OE1 3.45Å; R636-E640 PolarHBondContact O-N 3.47Å
637F93.5Very high88Confident4 Ų450.5 Ų50.52%0.01826%0.258CS..Hα-helixtrans-58.2-51.9176.4179.8-92.6000111.6F580 M581 Y584 F591 V592 V595 D633 R634 S639 E640 Y641F580-F637 HydrophobicContact CE1-CB 4.27Å; M581-F637 HydrophobicContact CG-CD2 4.27Å; M581-F637 HydrophobicContact CG-CE2 4.17Å; Y584-F637 HydrophobicContact CD1-CB 3.84Å; Y584-F637 HydrophobicContact CD1-CD1 4.48Å; Y584-F637 AromaticContact CD1-CD2 3.47Å; Y584-F637 HydrophobicContact CD1-CD2 3.47Å; Y584-F637 VanDerWaalsContact CD1-CD2 3.47Å; Y584-F637 HydrophobicContact CD1-CE2 4.22Å; Y584-F637 AromaticContact CD1-CG 3.64Å; Y584-F637 HydrophobicContact CD1-CG 3.64Å; Y584-F637 HydrophobicContact CE1-CB 3.84Å; Y584-F637 HydrophobicContact CE1-CD2 4.22Å; Y584-F637 AromaticContact CE1-CG 3.92Å; Y584-F637 HydrophobicContact CE1-CG 3.92Å; Y584-F637 HydrophobicContact CG-CB 4.45Å; Y584-F637 HydrophobicContact CG-CD2 4.08Å; Y584-F637 HydrophobicContact CG-CG 4.49Å; F591-F637 HydrophobicContact CD1-CD1 4.44Å; F591-F637 AromaticContact CE1-CD1 3.96Å; F591-F637 HydrophobicContact CE1-CD1 3.96Å; V592-F637 HydrophobicContact CB-CE1 4.08Å; V592-F637 HydrophobicContact CB-CZ 3.89Å; V592-F637 HydrophobicContact CG1-CE1 3.82Å; V592-F637 HydrophobicContact CG1-CE2 4.29Å; V592-F637 HydrophobicContact CG1-CZ 3.35Å; V592-F637 HydrophobicContact CG2-CD1 4.29Å; V592-F637 HydrophobicContact CG2-CD2 4.38Å; V592-F637 HydrophobicContact CG2-CE1 3.68Å; V592-F637 HydrophobicContact CG2-CE2 3.76Å; V592-F637 HydrophobicContact CG2-CZ 3.4Å; V592-F637 VanDerWaalsContact CG2-CZ 3.4Å; V595-F637 HydrophobicContact CB-CE1 4.4Å; V595-F637 HydrophobicContact CG1-CE1 4.27Å; D633-F637 PolarHBondContact O-N 3.29Å; R634-F637 PolarHBondContact O-N 2.95Å; F637-S639 VanDerWaalsContact C-N 3.25Å; F637-S639 PolarHBondContact O-N 3.46Å; F637-E640 PolarHBondContact O-N 3.27Å; F637-Y641 HydrophobicContact CE1-CD1 4.2Å; F637-Y641 HydrophobicContact CE1-CG 4.05Å; F637-Y641 HydrophobicContact CZ-CD1 4.32Å; F637-Y641 AromaticContact CZ-CD2 4Å; F637-Y641 HydrophobicContact CZ-CD2 4Å; F637-Y641 AromaticContact CZ-CG 3.87Å; F637-Y641 HydrophobicContact CZ-CG 3.87Å; F637-Y641 VanDerWaalsContact O-CB 3.24Å; F637-Y641 WeakPolarHBondContact O-CB 3.5Å; F637-Y641 PolarHBondContact O-N 2.78Å
638I93.2Very high87.7Confident0 Ų054.9 Ų54.90%028%0.278CS..Hα-helixtrans-57-41.9178.7-67170.2000110.8F591 V595 F627 M630 R634 R635 Y641 A642 V660 V662F591-I638 HydrophobicContact CZ-CD1 4Å; F591-I638 HydrophobicContact CZ-CG1 4.16Å; V595-I638 HydrophobicContact CG1-CG1 4.02Å; V595-I638 HydrophobicContact CG2-CD1 4.25Å; V595-I638 HydrophobicContact CG2-CG1 3.88Å; F627-I638 HydrophobicContact CB-CD1 4.19Å; F627-I638 HydrophobicContact CD1-CD1 3.87Å; F627-I638 HydrophobicContact CD2-CD1 3.98Å; F627-I638 HydrophobicContact CD2-CG2 4.18Å; F627-I638 HydrophobicContact CE1-CD1 4.22Å; F627-I638 HydrophobicContact CE2-CD1 4.31Å; F627-I638 HydrophobicContact CE2-CG2 3.99Å; F627-I638 HydrophobicContact CG-CD1 3.76Å; F627-I638 HydrophobicContact CZ-CD1 4.42Å; M630-I638 HydrophobicContact CE-CD1 3.61Å; M630-I638 HydrophobicContact SD-CD1 3.51Å; M630-I638 VanDerWaalsContact SD-CD1 3.51Å; R634-I638 WeakPolarHBondContact O-CG1 3.43Å; R634-I638 PolarHBondContact O-N 3.39Å; R635-I638 PolarHBondContact O-N 3.33Å; I638-Y641 PolarHBondContact O-N 3.45Å; I638-A642 WeakPolarHBondContact O-CB 3.31Å; I638-A642 PolarHBondContact O-N 3.43Å; I638-V660 HydrophobicContact CG2-CG1 3.93Å; I638-V662 HydrophobicContact CG2-CG2 3.66Å
639S90.4Very high87.7Confident27 Ų2753.3 Ų53.319%0.18927%0.267CS..Hα-helixtrans-72-35-178.4-57.60000113.7R635 R636 F637 K643 T649R635-S639 WeakPolarHBondContact O-CB 3.33Å; R635-S639 PolarHBondContact O-N 3.35Å; R635-S639 PolarHBondContact O-OG 3.04Å; R636-S639 PolarHBondContact O-N 3.28Å; F637-S639 VanDerWaalsContact C-N 3.25Å; F637-S639 PolarHBondContact O-N 3.46Å; S639-K643 WeakPolarHBondContact O-CG 3.09Å; S639-T649 PolarHBondContact OG-OG1 3.03Å
640E90Very high87.8Confident37 Ų3751.2 Ų51.217%0.17326%0.256CS..Hα-helixtrans-72.8-39.5172.8-76.8-170.4-147.900111.5S578 M581 R636 F637 K643S578-E640 WeakPolarHBondContact CB-OE2 3.46Å; S578-E640 PolarHBondContact OG-OE2 3.1Å; M581-E640 HydrophobicContact CE-CB 3.93Å; M581-E640 HydrophobicContact CG-CB 4.14Å; M581-E640 HydrophobicContact SD-CB 3.92Å; R636-E640 IonicContact CZ-OE1 3.56Å; R636-E640 IonicContact NE-OE1 3.91Å; R636-E640 PolarHBondContact NE-OE1 3.44Å; R636-E640 IonicContact NH2-OE1 3.01Å; R636-E640 PolarHBondContact NH2-OE1 3.45Å; R636-E640 PolarHBondContact O-N 3.47Å; F637-E640 PolarHBondContact O-N 3.27Å; E640-K643 PolarHBondContact O-N 3.25Å
641Y90.1Very high87.9Confident19 Ų1954.7 Ų54.78%0.07528%0.278CS..Hα-helixtrans-74.5-38.7-177.5-163.1-117.1000112.3Y577 M581 V595 E596 L599 F637 I638 K643 V644 F645Y577-Y641 HydrophobicContact CE1-CE2 4.23Å; M581-Y641 HydrophobicContact SD-CD2 4.28Å; V595-Y641 HydrophobicContact CG1-CD1 4.18Å; E596-Y641 HydrophobicContact CB-CE1 4Å; E596-Y641 HydrophobicContact CG-CE1 4.35Å; E596-Y641 PolarHBondContact OE1-OH 3.37Å; L599-Y641 HydrophobicContact CD1-CD1 3.64Å; L599-Y641 HydrophobicContact CD1-CE1 4.12Å; F637-Y641 HydrophobicContact CE1-CD1 4.2Å; F637-Y641 HydrophobicContact CE1-CG 4.05Å; F637-Y641 HydrophobicContact CZ-CD1 4.32Å; F637-Y641 AromaticContact CZ-CD2 4Å; F637-Y641 HydrophobicContact CZ-CD2 4Å; F637-Y641 AromaticContact CZ-CG 3.87Å; F637-Y641 HydrophobicContact CZ-CG 3.87Å; F637-Y641 VanDerWaalsContact O-CB 3.24Å; F637-Y641 WeakPolarHBondContact O-CB 3.5Å; F637-Y641 PolarHBondContact O-N 2.78Å; I638-Y641 PolarHBondContact O-N 3.45Å; Y641-K643 PolarHBondContact O-N 3.46Å; Y641-V644 HydrophobicContact CD2-CG2 4.5Å; Y641-V644 WeakPolarHBondContact O-CB 3.22Å; Y641-V644 WeakPolarHBondContact O-CG2 2.97Å; Y641-V644 PolarHBondContact O-N 2.71Å; Y641-F645 HydrophobicContact CD1-CE2 4.03Å; Y641-F645 AromaticContact CE1-CE2 3.57Å; Y641-F645 HydrophobicContact CE1-CE2 3.57Å; Y641-F645 HydrophobicContact CE1-CZ 4.31Å; Y641-F645 AromaticContact CZ-CE2 3.91Å
642A88.1Confident87.5Confident0 Ų057.5 Ų57.50%028%0.282CS..Hα-helixtrans-58.1-31174.500000113.1I638 V644 F645 S646 M647 T649 V662I638-A642 WeakPolarHBondContact O-CB 3.31Å; I638-A642 PolarHBondContact O-N 3.43Å; A642-V644 PolarHBondContact O-N 3.05Å; A642-F645 CarbonylContact O-C 3.5Å; A642-F645 WeakPolarHBondContact O-CA 3.45Å; A642-F645 PolarHBondContact O-N 3.14Å; A642-F645 VanDerWaalsContact O-N 3.09Å; A642-S646 PolarHBondContact O-N 3.4Å; A642-S646 VanDerWaalsContact O-N 3.16Å; A642-M647 HydrophobicContact CB-CB 4.2Å; A642-M647 PolarHBondContact O-N 2.88Å; A642-T649 HydrophobicContact CB-CG2 3.55Å; A642-V662 HydrophobicContact CB-CG1 4.15Å
643K83.1Confident87Confident150 Ų15057.1 Ų57.165%0.65228%0.281SS*.Hα-helixtrans-64.3-28.8174.6-69.3172.8-176.8-179.10112.8S639 E640 Y641 F645 S646S639-K643 WeakPolarHBondContact O-CG 3.09Å; E640-K643 PolarHBondContact O-N 3.25Å; Y641-K643 PolarHBondContact O-N 3.46Å; K643-F645 VanDerWaalsContact C-N 3.25Å; K643-F645 PolarHBondContact O-N 2.81Å; K643-S646 WeakPolarHBondContact O-CA 3.43Å; K643-S646 PolarHBondContact O-N 2.91Å
644V80.8Confident85.8Confident31 Ų3161.4 Ų61.419%0.18830%0.298CS..Hα-helixtrans-65-35.1174.6-174.40000110.4Y577 Y641 A642 S646Y577-V644 HydrophobicContact CD1-CG2 4.5Å; Y577-V644 HydrophobicContact CE1-CG1 4.41Å; Y577-V644 HydrophobicContact CE1-CG2 4.1Å; Y641-V644 HydrophobicContact CD2-CG2 4.5Å; Y641-V644 WeakPolarHBondContact O-CB 3.22Å; Y641-V644 WeakPolarHBondContact O-CG2 2.97Å; Y641-V644 PolarHBondContact O-N 2.71Å; A642-V644 PolarHBondContact O-N 3.05Å; V644-S646 VanDerWaalsContact C-N 3.25Å; V644-S646 PolarHBondContact O-N 2.83Å
645F77.3Confident84.6Confident41 Ų4158.9 Ų58.918%0.1831%0.306CS..THydrogen-bonded Turntrans-84.74.7171.8-65.9-95000113.2L599 V603 Y641 A642 K643 M647L599-F645 HydrophobicContact CB-CE2 4.45Å; L599-F645 HydrophobicContact CD1-CD2 3.88Å; L599-F645 HydrophobicContact CD1-CE2 3.96Å; V603-F645 HydrophobicContact CG2-CD1 4.24Å; Y641-F645 HydrophobicContact CD1-CE2 4.03Å; Y641-F645 AromaticContact CE1-CE2 3.57Å; Y641-F645 HydrophobicContact CE1-CE2 3.57Å; Y641-F645 HydrophobicContact CE1-CZ 4.31Å; Y641-F645 AromaticContact CZ-CE2 3.91Å; A642-F645 CarbonylContact O-C 3.5Å; A642-F645 WeakPolarHBondContact O-CA 3.45Å; A642-F645 PolarHBondContact O-N 3.14Å; A642-F645 VanDerWaalsContact O-N 3.09Å; K643-F645 VanDerWaalsContact C-N 3.25Å; K643-F645 PolarHBondContact O-N 2.81Å; F645-M647 HydrophobicContact CB-CE 4.09Å; F645-M647 HydrophobicContact CB-CG 3.94Å; F645-M647 HydrophobicContact CB-SD 4.21Å; F645-M647 PolarHBondContact O-N 3.5Å
646S76.3Confident83.4Confident65 Ų6562 Ų6246%0.45533%0.332SS..THydrogen-bonded Turntrans5338.4-173.6-47.80000113.6A642 K643 V644 V668 Y669A642-S646 PolarHBondContact O-N 3.4Å; A642-S646 VanDerWaalsContact O-N 3.16Å; K643-S646 WeakPolarHBondContact O-CA 3.43Å; K643-S646 PolarHBondContact O-N 2.91Å; V644-S646 VanDerWaalsContact C-N 3.25Å; V644-S646 PolarHBondContact O-N 2.83Å; S646-V668 VanDerWaalsContact CB-CG1 3.44Å; S646-Y669 PolarHBondContact OG-OH 3.21Å
647M84.8Confident82.4Confident10 Ų1061.4 Ų61.45%0.04934%0.335CS..  trans-99.7154.7175.6-62-176.118000111.8L599 L602 V603 A642 F645 V662 C664L599-M647 HydrophobicContact CD2-SD 3.92Å; L602-M647 HydrophobicContact CD2-CE 4.33Å; L602-M647 HydrophobicContact CD2-SD 4Å; V603-M647 HydrophobicContact CB-CE 4.44Å; V603-M647 HydrophobicContact CG2-CE 3.17Å; A642-M647 HydrophobicContact CB-CB 4.2Å; A642-M647 PolarHBondContact O-N 2.88Å; F645-M647 HydrophobicContact CB-CE 4.09Å; F645-M647 HydrophobicContact CB-CG 3.94Å; F645-M647 HydrophobicContact CB-SD 4.21Å; F645-M647 PolarHBondContact O-N 3.5Å; M647-V662 HydrophobicContact CB-CG1 3.75Å; M647-V662 HydrophobicContact CG-CG1 4.34Å; M647-V662 HydrophobicContact SD-CG1 3.61Å; M647-C664 HydrophobicContact CE-CB 3.97Å; M647-C664 HydrophobicContact CG-CB 4.42Å; M647-C664 HydrophobicContact SD-CB 4.23Å
648E86.2Confident81.8Confident105 Ų10561.8 Ų61.849%0.49134%0.338SS..EExtended strand (participates in β ladder)trans-96.4147.6175.5-70174.9-163.200110.7V662 Y663 K665E648-V662 CarbonylContact O-C 3.55Å; E648-V662 WeakPolarHBondContact O-CA 3.38Å; E648-Y663 PolarHBondContact N-O 3.31Å; E648-Y663 VanDerWaalsContact N-O 3.14Å; E648-Y663 PolarHBondContact O-N 3.07Å; E648-K665 IonicContact OE1-NZ 3.59Å; E648-K665 PolarHBondContact OE1-NZ 3.33Å; E648-K665 WeakPolarHBondContact OE2-CE 3.49Å; E648-K665 IonicContact OE2-NZ 3.55Å; E648-K665 PolarHBondContact OE2-NZ 2.86Å
649T91.3Very high81.5Confident47 Ų4761.8 Ų61.829%0.28834%0.338SS..EExtended strand (participates in β ladder)trans-125145.8177.666.90000111.3S639 A642 T661 V662S639-T649 PolarHBondContact OG-OG1 3.03Å; A642-T649 HydrophobicContact CB-CG2 3.55Å; T649-T661 CarbonylContact C-O 3.52Å; T649-T661 WeakPolarHBondContact CA-O 3.27Å; T649-V662 HydrophobicContact CG2-CB 4.45Å; T649-V662 HydrophobicContact CG2-CG1 4.31Å; T649-V662 HydrophobicContact CG2-CG2 3.86Å
650A90.8Very high81.6Confident29 Ų2960.5 Ų60.524%0.2433%0.329CS..EExtended strand (participates in β ladder)trans-134.7138.1171.100000110.8Y652 T661 Y663A650-Y652 HydrophobicContact CB-CE2 3.67Å; A650-T661 PolarHBondContact N-O 3.43Å; A650-T661 PolarHBondContact O-N 3.35Å; A650-Y663 HydrophobicContact CB-CE2 3.84Å
651T88.4Confident81.7Confident83 Ų8359.1 Ų59.151%0.50932%0.323SS..EExtended strand (participates in β ladder)trans-94.3134.117648.70000110.8S659 V660T651-S659 VanDerWaalsContact CA-O 3.3Å; T651-S659 WeakPolarHBondContact CA-O 3.49Å; T651-V660 HydrophobicContact CG2-CG2 3.78Å
652Y81.1Confident81.8Confident105 Ų10558.2 Ų58.241%0.41232%0.319SS..EExtended strand (participates in β ladder)trans-121.1159176.4-62.2-86.5000110.6A650 C658 S659 Y663A650-Y652 HydrophobicContact CB-CE2 3.67Å; Y652-C658 WeakPolarHBondContact O-CA 3.46Å; Y652-C658 VanDerWaalsContact O-CB 3.23Å; Y652-C658 WeakPolarHBondContact O-CB 3.45Å; Y652-S659 PolarHBondContact N-O 3.31Å; Y652-S659 PolarHBondContact O-N 3.1Å; Y652-S659 PolarHBondContact O-OG 3.01Å; Y652-Y663 PolarHBondContact OH-OH 3.05Å
653D76.7Confident81.9Confident108 Ų10861 Ų6158%0.57833%0.33SS*.SBendtrans76.9156.6-177.4-43.7-55.4000116C658 S659D653-C658 PolarHBondContact O-SG 3.19Å; D653-S659 PolarHBondContact OD2-OG 3.35Å
654Q64.8Low81.9Confident169 Ų16954.3 Ų54.379%0.7930%0.302SS*.SBendtrans-104.1125.4-176-65.4-178.210.900111.2
655G66.6Low81.5Confident54 Ų5457.3 Ų57.356%0.55731%0.312SS*.SBendtrans133.9-168.8172.100000114.6Q657 C658G655-Q657 PolarHBondContact O-N 2.83Å; G655-C658 PolarHBondContact O-SG 3.2Å
656S66.2Low80.6Confident98 Ų9857.1 Ų57.169%0.68531%0.313SS*.SBendtrans-72-16.6177.552.40000113.4R635R635-S656 PolarHBondContact NH2-O 3.07Å
657Q71.6Confident79.3Confident108 Ų10861.9 Ų61.951%0.50533%0.332SS..SBendtrans-115.259.9-179-63.3-67.9-20.400110.9P629 G655P629-Q657 HydrophobicContact CB-CB 4.19Å; P629-Q657 WeakPolarHBondContact CB-O 3.21Å; G655-Q657 PolarHBondContact O-N 2.83Å
658C79.3Confident77.3Confident12 Ų1263.4 Ų63.48%0.08134%0.342CS..EExtended strand (participates in β ladder)trans-77.6154.3172.2-53.20000110.8P629 M630 R635 Y652 D653 G655P629-C658 WeakPolarHBondContact CA-O 3.21Å; M630-C658 PolarHBondContact N-O 2.91Å; R635-C658 WeakPolarHBondContact CD-O 3.39Å; R635-C658 VanDerWaalsContact CZ-CB 3.46Å; R635-C658 PolarHBondContact NH1-SG 3.46Å; R635-C658 VanDerWaalsContact NH1-SG 3.35Å; Y652-C658 WeakPolarHBondContact O-CA 3.46Å; Y652-C658 VanDerWaalsContact O-CB 3.23Å; Y652-C658 WeakPolarHBondContact O-CB 3.45Å; D653-C658 PolarHBondContact O-SG 3.19Å; G655-C658 PolarHBondContact O-SG 3.2Å
659S87.4Confident75.2Confident0 Ų065 Ų650%035%0.345CS..EExtended strand (participates in β ladder)trans-86.7160.2169.657.30000111.2H626 F627 T651 Y652 D653H626-S659 WeakPolarHBondContact CE1-CB 3.35Å; H626-S659 PolarHBondContact CE1-OG 3.39Å; F627-S659 WeakPolarHBondContact O-CB 3.4Å; T651-S659 VanDerWaalsContact CA-O 3.3Å; T651-S659 WeakPolarHBondContact CA-O 3.49Å; Y652-S659 PolarHBondContact N-O 3.31Å; Y652-S659 PolarHBondContact O-N 3.1Å; Y652-S659 PolarHBondContact O-OG 3.01Å; D653-S659 PolarHBondContact OD2-OG 3.35Å
660V91.9Very high72.6Confident0 Ų069.9 Ų69.90%036%0.362CS..EExtended strand (participates in β ladder)trans-127.2127.4173.9173.60000108.9F627 R635 I638 T651 V662F627-V660 WeakPolarHBondContact CA-O 3.45Å; F627-V660 WeakPolarHBondContact CB-O 3.42Å; F627-V660 PolarHBondContact N-O 3.04Å; F627-V660 PolarHBondContact O-N 3.26Å; R635-V660 HydrophobicContact CB-CG2 3.63Å; R635-V660 HydrophobicContact CG-CG2 3.4Å; R635-V660 VanDerWaalsContact CG-CG2 3.4Å; I638-V660 HydrophobicContact CG2-CG1 3.93Å; T651-V660 HydrophobicContact CG2-CG2 3.78Å; V660-V662 HydrophobicContact CG1-CG2 4.45Å
661T92.6Very high69.8Low8 Ų873.6 Ų73.65%0.04939%0.386CS..EExtended strand (participates in β ladder)trans-107.7131172.5-51.80000109.3Y625 H626 T649 A650 Y663Y625-T661 WeakPolarHBondContact O-CA 3.39Å; H626-T661 PolarHBondContact ND1-OG1 2.91Å; T649-T661 CarbonylContact C-O 3.52Å; T649-T661 WeakPolarHBondContact CA-O 3.27Å; A650-T661 PolarHBondContact N-O 3.43Å; A650-T661 PolarHBondContact O-N 3.35Å; T661-Y663 HydrophobicContact CG2-CE1 4.09Å; T661-Y663 HydrophobicContact CG2-CE2 4.02Å
662V92.8Very high67Low0 Ų077.3 Ų77.30%040%0.403CS..EExtended strand (participates in β ladder)trans-103.4131.7176.3-176.80000108.8L599 L602 S624 Y625 F627 I638 A642 M647 E648 T649 V660L599-V662 HydrophobicContact CD2-CB 4.28Å; L599-V662 HydrophobicContact CD2-CG1 3.83Å; L599-V662 HydrophobicContact CD2-CG2 4.24Å; L602-V662 HydrophobicContact CD2-CB 4.46Å; L602-V662 HydrophobicContact CD2-CG1 4.26Å; S624-V662 CarbonylContact C-O 3.58Å; S624-V662 WeakPolarHBondContact CA-O 3.12Å; Y625-V662 PolarHBondContact N-O 3.47Å; Y625-V662 PolarHBondContact O-N 3.01Å; F627-V662 HydrophobicContact CD2-CG2 4.04Å; F627-V662 HydrophobicContact CE2-CB 4.5Å; F627-V662 HydrophobicContact CE2-CG2 3.64Å; I638-V662 HydrophobicContact CG2-CG2 3.66Å; A642-V662 HydrophobicContact CB-CG1 4.15Å; M647-V662 HydrophobicContact CB-CG1 3.75Å; M647-V662 HydrophobicContact CG-CG1 4.34Å; M647-V662 HydrophobicContact SD-CG1 3.61Å; E648-V662 CarbonylContact O-C 3.55Å; E648-V662 WeakPolarHBondContact O-CA 3.38Å; T649-V662 HydrophobicContact CG2-CB 4.45Å; T649-V662 HydrophobicContact CG2-CG1 4.31Å; T649-V662 HydrophobicContact CG2-CG2 3.86Å; V660-V662 HydrophobicContact CG1-CG2 4.45Å
663Y89Confident64.6Low59 Ų5975 Ų7523%0.23140%0.401CS..EExtended strand (participates in β ladder)trans-111120.8179.7-61.5-83.5000110.2E648 A650 Y652 T661E648-Y663 PolarHBondContact N-O 3.31Å; E648-Y663 VanDerWaalsContact N-O 3.14Å; E648-Y663 PolarHBondContact O-N 3.07Å; A650-Y663 HydrophobicContact CB-CE2 3.84Å; Y652-Y663 PolarHBondContact OH-OH 3.05Å; T661-Y663 HydrophobicContact CG2-CE1 4.09Å; T661-Y663 HydrophobicContact CG2-CE2 4.02Å
664C83.8Confident62.5Low8 Ų874.6 Ų74.65%0.05441%0.407CS..EExtended strand (participates in β ladder)trans-97.2105.6168.3-174.50000108.4L602 K623 M647L602-C664 HydrophobicContact CD2-CB 4Å; L602-C664 HydrophobicContact CG-CB 3.93Å; K623-C664 PolarHBondContact N-O 2.67Å; K623-C664 VanDerWaalsContact N-O 3.13Å; K623-C664 PolarHBondContact O-N 2.87Å; M647-C664 HydrophobicContact CE-CB 3.97Å; M647-C664 HydrophobicContact CG-CB 4.42Å; M647-C664 HydrophobicContact SD-CB 4.23Å
665K71.6Confident61.1Low94 Ų9472 Ų7241%0.40941%0.408SS..EExtended strand (participates in β ladder)trans-83.9128.8169.8-66.3179.6179.5167.50107.5T622 E648 L667 V668T622-K665 HydrophobicContact CG2-CG 3.9Å; E648-K665 IonicContact OE1-NZ 3.59Å; E648-K665 PolarHBondContact OE1-NZ 3.33Å; E648-K665 WeakPolarHBondContact OE2-CE 3.49Å; E648-K665 IonicContact OE2-NZ 3.55Å; E648-K665 PolarHBondContact OE2-NZ 2.86Å; K665-L667 PolarHBondContact O-N 3.43Å; K665-V668 WeakPolarHBondContact O-CG2 3.5Å
666M59.9Low59.4Low37 Ų3774 Ų7418%0.18240%0.404CS..THydrogen-bonded Turntrans-59.22.4-173.1-73.4179.693.900116.8A606 F610 G621 V668A606-M666 WeakPolarHBondContact O-CE 3.3Å; F610-M666 HydrophobicContact CB-CE 3.19Å; F610-M666 HydrophobicContact CD2-CE 3.43Å; F610-M666 VanDerWaalsContact CD2-CE 3.43Å; F610-M666 HydrophobicContact CG-CE 3.76Å; F610-M666 VanDerWaalsContact N-CE 3.33Å; G621-M666 WeakPolarHBondContact O-CG 3.46Å; M666-V668 VanDerWaalsContact C-N 3.32Å; M666-V668 PolarHBondContact O-N 2.94Å
667L48.8Very low57.8Low165 Ų16580.6 Ų80.686%0.86441%0.414SS*.THydrogen-bonded Turntrans-87.58.1-177.4-97.4161.7000114.6K665 Y669K665-L667 PolarHBondContact O-N 3.43Å; L667-Y669 PolarHBondContact O-N 3.03Å
668V42.9Very low55.8Low43 Ų4383.2 Ų83.226%0.26143%0.426SS..SBendtrans-82.8106.4179.2-143.90000109.8S646 K665 M666S646-V668 VanDerWaalsContact CB-CG1 3.44Å; K665-V668 WeakPolarHBondContact O-CG2 3.5Å; M666-V668 VanDerWaalsContact C-N 3.32Å; M666-V668 PolarHBondContact O-N 2.94Å
669Y41.8Very low53.4Low138 Ų13891 Ų9154%0.54146%0.459SS..SBendtrans101.538.9160-59.6-73.6000121.3S646 L667S646-Y669 PolarHBondContact OG-OH 3.21Å; L667-Y669 PolarHBondContact O-N 3.03Å
670F36.3Very low50.5Low150 Ų15097 Ų9766%0.65849%0.492SS*.  trans-130.310.9159.1-76.9-75.7000116.3N672 C673F670-N672 VanDerWaalsContact C-N 3.27Å; F670-N672 PolarHBondContact O-N 3.41Å; F670-C673 HydrophobicContact CD1-CB 4.41Å; F670-C673 PolarHBondContact O-N 3.26Å
671S31.4Very low48Very low106 Ų106102.5 Ų102.574%0.74153%0.53SS*.THydrogen-bonded Turntrans-70.1-15-179.950.80000115.3
672N30.4Very low45.3Very low162 Ų162107.1 Ų107.187%0.86656%0.562SS**THydrogen-bonded Turntrans-108.812.6178.3-76.36.2000114.6F670F670-N672 VanDerWaalsContact C-N 3.27Å; F670-N672 PolarHBondContact O-N 3.41Å
673C30.3Very low42.6Very low55 Ų55111.4 Ų111.437%0.37259%0.585SS.*  trans-117.963175.4-145.60000110.5F670 S675 I676F670-C673 HydrophobicContact CD1-CB 4.41Å; F670-C673 PolarHBondContact O-N 3.26Å; C673-S675 PolarHBondContact O-N 3.21Å; C673-I676 WeakPolarHBondContact SG-CD1 3.24Å
674S33.9Very low40.1Very low100 Ų100116.5 Ų116.570%0.69961%0.608SS**THydrogen-bonded Turntrans-69.8-7.2173.1-44.10000113
675S34.2Very low37.8Very low115 Ų115119 Ų11980%0.80463%0.625SS**THydrogen-bonded Turntrans-104.68.8-170.6-46.80000115.1C673C673-S675 PolarHBondContact O-N 3.21Å
676I32.1Very low36.2Very low95 Ų95117.9 Ų117.949%0.48763%0.629SS.*  trans-117.672.4174.1-54.9177.2000108C673C673-I676 WeakPolarHBondContact SG-CD1 3.24Å
677R31.4Very low35.4Very low238 Ų238119.1 Ų119.190%0.89865%0.645SS**  trans-95.4-9.5172.3-84.7-168.6178.8-168.91.3113.6
678E30.2Very low35Very low162 Ų162117.7 Ų117.776%0.75763%0.629SS**  trans-128.4105.6176.2-69.3172.8178.900104.5
679F28.4Very low34.7Very low175 Ų175119.5 Ų119.577%0.76864%0.637SS**  trans-176.8124.2141-92.4-65.3000108.4L683F679-L683 HydrophobicContact CB-CD1 3.61Å; F679-L683 HydrophobicContact CG-CD1 4.25Å
680D28Very low34.9Very low128 Ų128117.5 Ų117.568%0.68464%0.635SS**  trans-56157.8179-149.8-25.9000111.7S682D680-S682 PolarHBondContact O-N 3.35Å; D680-S682 PolarHBondContact O-OG 2.84Å
681S39.3Very low35.3Very low115 Ų115114.5 Ų114.580%0.80462%0.619SS**THydrogen-bonded Turntrans-36.213.7-174.648.40000121.2
682S35.9Very low35.7Very low104 Ų104112.1 Ų112.173%0.72760%0.598SS**THydrogen-bonded Turntrans-101-4.1177.862.90000115.4D680 F684D680-S682 PolarHBondContact O-N 3.35Å; D680-S682 PolarHBondContact O-OG 2.84Å; S682-F684 PolarHBondContact O-N 2.73Å
683L34.9Very low36.2Very low91 Ų91111.9 Ų111.948%0.47659%0.589SS.*  trans-82.263.7175.4-93.8141000112.8F679 C685F679-L683 HydrophobicContact CB-CD1 3.61Å; F679-L683 HydrophobicContact CG-CD1 4.25Å; L683-C685 HydrophobicContact CD2-CB 4.16Å; L683-C685 PolarHBondContact O-N 2.7Å; L683-C685 VanDerWaalsContact O-N 3.14Å
684F36.8Very low37Very low165 Ų165113.7 Ų113.772%0.72459%0.592SS**  trans-67.86.2160-128.1-92.7000112.7S682 Y688S682-F684 PolarHBondContact O-N 2.73Å; F684-Y688 VanDerWaalsContact O-CB 3.3Å; F684-Y688 WeakPolarHBondContact O-CB 3.4Å
685C35.7Very low37.2Very low61 Ų61116.1 Ų116.141%0.41259%0.586SS.*Hα-helixtrans-91.8-44.6-156.1-142.30000114.6L683 L689L683-C685 HydrophobicContact CD2-CB 4.16Å; L683-C685 PolarHBondContact O-N 2.7Å; L683-C685 VanDerWaalsContact O-N 3.14Å; C685-L689 HydrophobicContact CB-CD1 4.34Å; C685-L689 WeakPolarHBondContact O-CB 3.24Å; C685-L689 WeakPolarHBondContact O-CD1 3.3Å; C685-L689 WeakPolarHBondContact O-CG 3.41Å; C685-L689 PolarHBondContact O-N 3.09Å; C685-L689 WeakPolarHBondContact SG-CD1 3.34Å
686C37.8Very low37.5Very low71 Ų71117.4 Ų117.448%0.4858%0.577SS.*Hα-helixtrans-71.5-43.4-168.1-64.20000114.4I690C686-I690 WeakPolarHBondContact O-CD1 3.43Å; C686-I690 VanDerWaalsContact O-CG1 3.26Å; C686-I690 WeakPolarHBondContact O-CG1 3.22Å; C686-I690 PolarHBondContact O-N 3.18Å; C686-I690 VanDerWaalsContact O-N 3.08Å
687A43.1Very low37.8Very low63 Ų63121.3 Ų121.352%0.52159%0.586SS.*Hα-helixtrans-74.3-37.2-179.600000112.4I690 Y691A687-I690 PolarHBondContact O-N 3.49Å; A687-Y691 WeakPolarHBondContact O-CB 3.26Å; A687-Y691 PolarHBondContact O-N 2.84Å
688Y39.6Very low38.4Very low134 Ų134113.9 Ų113.953%0.52557%0.567SS.*Hα-helixtrans-69.8-36175.4-170.8-113.2000111.7F684 Y691 I692F684-Y688 VanDerWaalsContact O-CB 3.3Å; F684-Y688 WeakPolarHBondContact O-CB 3.4Å; Y688-Y691 HydrophobicContact CD2-CD1 4.26Å; Y688-Y691 HydrophobicContact CE2-CD1 4.27Å; Y688-Y691 PolarHBondContact O-N 3.47Å; Y688-I692 HydrophobicContact CD1-CD1 3.65Å; Y688-I692 HydrophobicContact CD1-CG1 4.37Å; Y688-I692 HydrophobicContact CE1-CD1 3.26Å; Y688-I692 HydrophobicContact CE1-CG1 4.12Å; Y688-I692 HydrophobicContact CG-CD1 4.44Å; Y688-I692 WeakPolarHBondContact O-CB 3.35Å; Y688-I692 WeakPolarHBondContact O-CG1 3.48Å; Y688-I692 PolarHBondContact O-N 3.28Å
689L36.7Very low38.7Very low81 Ų81112.3 Ų112.342%0.42456%0.56SS.*Hα-helixtrans-66.2-40.6172.8-74.4173.9000112.3C685 I692 F693C685-L689 HydrophobicContact CB-CD1 4.34Å; C685-L689 WeakPolarHBondContact O-CB 3.24Å; C685-L689 WeakPolarHBondContact O-CD1 3.3Å; C685-L689 WeakPolarHBondContact O-CG 3.41Å; C685-L689 PolarHBondContact O-N 3.09Å; C685-L689 WeakPolarHBondContact SG-CD1 3.34Å; L689-I692 PolarHBondContact O-N 2.91Å; L689-F693 WeakPolarHBondContact O-CB 3.23Å; L689-F693 WeakPolarHBondContact O-CD2 3.26Å; L689-F693 PolarHBondContact O-N 2.79Å
690I45.6Very low39.3Very low97 Ų97108.1 Ų108.150%0.49755%0.549SS..Hα-helixtrans-65.5-40.9175-67.2165.6000110.7C686 A687 F693 Q694C686-I690 WeakPolarHBondContact O-CD1 3.43Å; C686-I690 VanDerWaalsContact O-CG1 3.26Å; C686-I690 WeakPolarHBondContact O-CG1 3.22Å; C686-I690 PolarHBondContact O-N 3.18Å; C686-I690 VanDerWaalsContact O-N 3.08Å; A687-I690 PolarHBondContact O-N 3.49Å; I690-F693 PolarHBondContact O-N 2.79Å; I690-Q694 WeakPolarHBondContact O-CG 3.35Å; I690-Q694 PolarHBondContact O-N 3.47Å
691Y45.7Very low39.8Very low87 Ų87107 Ų10734%0.34154%0.542SS..Hα-helixtrans-60.5-46.1173.1173.1-96.4000112.3A687 Y688 F693 Q694 R695A687-Y691 WeakPolarHBondContact O-CB 3.26Å; A687-Y691 PolarHBondContact O-N 2.84Å; Y688-Y691 HydrophobicContact CD2-CD1 4.26Å; Y688-Y691 HydrophobicContact CE2-CD1 4.27Å; Y688-Y691 PolarHBondContact O-N 3.47Å; Y691-F693 VanDerWaalsContact C-N 3.34Å; Y691-F693 PolarHBondContact O-N 3.13Å; Y691-Q694 PolarHBondContact O-N 3.02Å; Y691-R695 WeakPolarHBondContact O-CB 3.49Å; Y691-R695 PolarHBondContact O-N 3.44Å
692I40.1Very low39.7Very low55 Ų55105.7 Ų105.728%0.28254%0.539SS..Hα-helixtrans-62.1-42.4174.1-73.6176.8000110.9Y688 L689 Q694 R695 K696Y688-I692 HydrophobicContact CD1-CD1 3.65Å; Y688-I692 HydrophobicContact CD1-CG1 4.37Å; Y688-I692 HydrophobicContact CE1-CD1 3.26Å; Y688-I692 HydrophobicContact CE1-CG1 4.12Å; Y688-I692 HydrophobicContact CG-CD1 4.44Å; Y688-I692 WeakPolarHBondContact O-CB 3.35Å; Y688-I692 WeakPolarHBondContact O-CG1 3.48Å; Y688-I692 PolarHBondContact O-N 3.28Å; L689-I692 PolarHBondContact O-N 2.91Å; I692-Q694 PolarHBondContact O-N 3.39Å; I692-R695 PolarHBondContact O-N 3.08Å; I692-K696 PolarHBondContact O-N 2.82Å
693F41.4Very low39.5Very low157 Ų157105.3 Ų105.369%0.68954%0.542SS*.Hα-helixtrans-63.3-42179-105.9-82.2000112.1L689 I690 Y691 R697L689-F693 WeakPolarHBondContact O-CB 3.23Å; L689-F693 WeakPolarHBondContact O-CD2 3.26Å; L689-F693 PolarHBondContact O-N 2.79Å; I690-F693 PolarHBondContact O-N 2.79Å; Y691-F693 VanDerWaalsContact C-N 3.34Å; Y691-F693 PolarHBondContact O-N 3.13Å; F693-R697 WeakPolarHBondContact O-CB 3.45Å; F693-R697 PolarHBondContact O-N 3.41Å
694Q45.7Very low39.4Very low93 Ų93107.6 Ų107.644%0.43557%0.565SS.*Hα-helixtrans-66.6-41.4176.6-74.5-177.9-14.400111.7I690 Y691 I692 K696 R697 T698I690-Q694 WeakPolarHBondContact O-CG 3.35Å; I690-Q694 PolarHBondContact O-N 3.47Å; Y691-Q694 PolarHBondContact O-N 3.02Å; I692-Q694 PolarHBondContact O-N 3.39Å; Q694-K696 PolarHBondContact O-N 3.26Å; Q694-R697 PolarHBondContact O-N 3.02Å; Q694-T698 PolarHBondContact O-N 3.02Å; Q694-T698 PolarHBondContact O-OG1 2.96Å
695R39.2Very low39.5Very low151 Ų151104.7 Ų104.757%0.5756%0.557SS**Hα-helixtrans-66.3-36.6178-156.2179.8179.3-169.2-1.3112.9Y691 I692 T698 Q699Y691-R695 WeakPolarHBondContact O-CB 3.49Å; Y691-R695 PolarHBondContact O-N 3.44Å; I692-R695 PolarHBondContact O-N 3.08Å; R695-T698 PolarHBondContact O-OG1 2.91Å; R695-Q699 WeakPolarHBondContact O-CG 3.28Å; R695-Q699 PolarHBondContact O-N 3.14Å
696K41Very low39.7Very low142 Ų142107 Ų10762%0.61757%0.565SS**Hα-helixtrans-68.4-36.7172.8-77.3-168.2175.9-173.30112.1I692 Q694 Q699 T700I692-K696 PolarHBondContact O-N 2.82Å; Q694-K696 PolarHBondContact O-N 3.26Å; K696-Q699 PolarHBondContact O-N 3.11Å; K696-T700 PolarHBondContact O-N 3.3Å; K696-T700 VanDerWaalsContact O-N 3.1Å; K696-T700 PolarHBondContact O-OG1 3.28Å
697R38Very low39.8Very low178 Ų178109 Ų10967%0.67257%0.57SS**Hα-helixtrans-73.4-33.1-178.3-154.5176.1-176177.70.9113.2F693 Q694 T700 N701F693-R697 WeakPolarHBondContact O-CB 3.45Å; F693-R697 PolarHBondContact O-N 3.41Å; Q694-R697 PolarHBondContact O-N 3.02Å; R697-T700 WeakPolarHBondContact CA-OG1 3.47Å; R697-T700 PolarHBondContact O-OG1 3.05Å; R697-N701 WeakPolarHBondContact O-CB 3.41Å; R697-N701 PolarHBondContact O-N 3.03Å; R697-N701 VanDerWaalsContact O-N 3.16Å
698T43.9Very low39.6Very low81 Ų81111.7 Ų111.750%0.49757%0.573SS.*Hα-helixtrans-72.8-31.5173.252.10000112.2Q694 R695 A702Q694-T698 PolarHBondContact O-N 3.02Å; Q694-T698 PolarHBondContact O-OG1 2.96Å; R695-T698 PolarHBondContact O-OG1 2.91Å; T698-A702 PolarHBondContact O-N 3.1Å
699Q37.2Very low39.6Very low130 Ų130110.3 Ų110.361%0.60758%0.576SS**Hα-helixtrans-70.2-37172.5-76.8-177.3-16.900113.1R695 K696R695-Q699 WeakPolarHBondContact O-CG 3.28Å; R695-Q699 PolarHBondContact O-N 3.14Å; K696-Q699 PolarHBondContact O-N 3.11Å
700T40.3Very low39.8Very low87 Ų87112.3 Ų112.353%0.53459%0.586SS.*Hα-helixtrans-72.4-34.5176.750.20000112.9K696 R697 A702 A703K696-T700 PolarHBondContact O-N 3.3Å; K696-T700 VanDerWaalsContact O-N 3.1Å; K696-T700 PolarHBondContact O-OG1 3.28Å; R697-T700 WeakPolarHBondContact CA-OG1 3.47Å; R697-T700 PolarHBondContact O-OG1 3.05Å; T700-A702 VanDerWaalsContact C-N 3.33Å; T700-A703 PolarHBondContact O-N 3.4Å
701N39.1Very low39.4Very low103 Ų103113.4 Ų113.455%0.55159%0.592SS**Hα-helixtrans-81.6-9.6179.5-75.99.1000113.9R697 A703 S704R697-N701 WeakPolarHBondContact O-CB 3.41Å; R697-N701 PolarHBondContact O-N 3.03Å; R697-N701 VanDerWaalsContact O-N 3.16Å; N701-A703 VanDerWaalsContact C-N 3.35Å; N701-S704 VanDerWaalsContact O-OXT 3.12Å
702A35.8Very low39Very low88 Ų88115.4 Ų115.473%0.72761%0.611SS**THydrogen-bonded Turntrans-83.8-14.4169.500000112.3T698 T700T698-A702 PolarHBondContact O-N 3.1Å; T700-A702 VanDerWaalsContact C-N 3.33Å
703A33Very low38.9Very low96 Ų96120.4 Ų120.479%0.79364%0.639SS**  trans-98.4-6.8176.900000113.7T700 N701T700-A703 PolarHBondContact O-N 3.4Å; N701-A703 VanDerWaalsContact C-N 3.35Å
704S32Very low38.6Very low139 Ų139117.1 Ų117.197%0.97263%0.634SS**  trans-1100171.666.60000110.2N701N701-S704 VanDerWaalsContact O-OXT 3.12Å

Retrieved 704 of 704 residues in 119.4 ms (Link to these results)

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