A0A077ZJU9_TRITR Loading...

Histone binding protein Caf1

AlphaFold DB , UniProt , Accession A0A077ZJU9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 414 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
1M61.8Low78.3Confident180 Ų180104.4 Ų104.489%0.88756%0.563SS**  0-50.90-161.4175.8-79.500111.2L4 M5M1-L4 PolarHBondContact O-N 2.75Å; M1-M5 PolarHBondContact O-N 3.13Å; M1-M5 VanDerWaalsContact O-N 3.11Å
2A67.5Low79.2Confident70 Ų70102.5 Ų102.558%0.57955%0.553SS**Hα-helixtrans-59.2-46.317300000112.7L4 M5 V6A2-L4 PolarHBondContact O-N 3.14Å; A2-M5 PolarHBondContact O-N 2.93Å; A2-V6 WeakPolarHBondContact O-CG2 3.29Å; A2-V6 PolarHBondContact O-N 3.02Å
3D72.9Confident80.2Confident136 Ų136102 Ų10273%0.72755%0.545SS*.Hα-helixtrans-64.1-38.9-179.6-56.9-36.5000113.2V6 A7D3-V6 PolarHBondContact O-N 3.32Å; D3-A7 PolarHBondContact O-N 3.31Å
4L72.1Confident80.9Confident121 Ų12198.9 Ų98.963%0.63454%0.54SS*.Hα-helixtrans-61.8-45.3173.7-72.4166.7000111.3M1 A2 V6 A7 D8M1-L4 PolarHBondContact O-N 2.75Å; A2-L4 PolarHBondContact O-N 3.14Å; L4-V6 VanDerWaalsContact C-N 3.28Å; L4-V6 PolarHBondContact O-N 2.66Å; L4-A7 PolarHBondContact O-N 3.04Å; L4-D8 PolarHBondContact O-N 3.35Å
5M72.5Confident81.6Confident133 Ų13396.5 Ų96.566%0.65552%0.52SS*.Hα-helixtrans-63.3-34.2176.6-76.2-174.6155.500112.9M1 A2 R9M1-M5 PolarHBondContact O-N 3.13Å; M1-M5 VanDerWaalsContact O-N 3.11Å; A2-M5 PolarHBondContact O-N 2.93Å; M5-R9 WeakPolarHBondContact O-CB 3.17Å; M5-R9 PolarHBondContact O-N 3.31Å; M5-R9 VanDerWaalsContact O-N 3.12Å
6V82.4Confident82.2Confident91 Ų91101.8 Ų101.855%0.55253%0.531SS*.Hα-helixtrans-68.6-46175173.70000110.2A2 D3 L4 R9 V10A2-V6 WeakPolarHBondContact O-CG2 3.29Å; A2-V6 PolarHBondContact O-N 3.02Å; D3-V6 PolarHBondContact O-N 3.32Å; L4-V6 VanDerWaalsContact C-N 3.28Å; L4-V6 PolarHBondContact O-N 2.66Å; V6-R9 PolarHBondContact O-N 2.81Å; V6-V10 WeakPolarHBondContact O-CG2 3.5Å; V6-V10 PolarHBondContact O-N 2.94Å
7A82.1Confident82.8Confident47 Ų47100.9 Ų100.939%0.38853%0.526SS..Hα-helixtrans-58.6-49.7176.700000111.6D3 L4 R9 V10 I11D3-A7 PolarHBondContact O-N 3.31Å; L4-A7 PolarHBondContact O-N 3.04Å; A7-R9 PolarHBondContact O-N 3.45Å; A7-V10 PolarHBondContact O-N 3.28Å; A7-V10 VanDerWaalsContact O-N 3.16Å; A7-I11 VanDerWaalsContact O-CG1 3.27Å; A7-I11 WeakPolarHBondContact O-CG1 3.3Å; A7-I11 PolarHBondContact O-N 3.13Å
8D84.5Confident83.4Confident90 Ų9096.2 Ų96.248%0.48150%0.501SS..Hα-helixtrans-57.8-38.6177.3-74.5-15000111.9L4 N12L4-D8 PolarHBondContact O-N 3.35Å; D8-N12 WeakPolarHBondContact O-CB 3.41Å; D8-N12 PolarHBondContact O-N 3.17Å; D8-N12 PolarHBondContact O-ND2 3.12Å
9R87Confident83.7Confident166 Ų16695.3 Ų95.363%0.62649%0.492SS*.Hα-helixtrans-67.2-45.1178.2-175.3177.4172.3178.2-1.6111.9M5 V6 A7 I11 N12 E13M5-R9 WeakPolarHBondContact O-CB 3.17Å; M5-R9 PolarHBondContact O-N 3.31Å; M5-R9 VanDerWaalsContact O-N 3.12Å; V6-R9 PolarHBondContact O-N 2.81Å; A7-R9 PolarHBondContact O-N 3.45Å; R9-I11 VanDerWaalsContact C-N 3.31Å; R9-I11 PolarHBondContact O-N 3.23Å; R9-N12 PolarHBondContact O-N 3.32Å; R9-E13 IonicContact CZ-OE1 3.59Å; R9-E13 IonicContact NE-OE1 3.6Å; R9-E13 PolarHBondContact NE-OE1 3.12Å; R9-E13 IonicContact NH2-OE1 2.76Å; R9-E13 PolarHBondContact NH2-OE1 3.01Å; R9-E13 WeakPolarHBondContact O-CG 3.32Å; R9-E13 PolarHBondContact O-N 2.59Å
10V89.9Confident84.1Confident86 Ų8699.2 Ų99.252%0.52150%0.5SS..Hα-helixtrans-61.4-43177.5172.70000110.5V6 A7 E13 A14V6-V10 WeakPolarHBondContact O-CG2 3.5Å; V6-V10 PolarHBondContact O-N 2.94Å; A7-V10 PolarHBondContact O-N 3.28Å; A7-V10 VanDerWaalsContact O-N 3.16Å; V10-E13 PolarHBondContact O-N 2.72Å; V10-A14 WeakPolarHBondContact O-CB 3.29Å; V10-A14 PolarHBondContact O-N 2.88Å
11I88.7Confident84.5Confident28 Ų2897.3 Ų97.314%0.14449%0.492CS..Hα-helixtrans-59.9-48.8176.7-68.1166.8000110.6A7 R9 E13 A14 Y15 T372A7-I11 VanDerWaalsContact O-CG1 3.27Å; A7-I11 WeakPolarHBondContact O-CG1 3.3Å; A7-I11 PolarHBondContact O-N 3.13Å; R9-I11 VanDerWaalsContact C-N 3.31Å; R9-I11 PolarHBondContact O-N 3.23Å; I11-E13 PolarHBondContact O-N 2.81Å; I11-A14 PolarHBondContact O-N 2.95Å; I11-Y15 WeakPolarHBondContact O-CB 3.41Å; I11-Y15 PolarHBondContact O-N 3.36Å; I11-T372 HydrophobicContact CG2-CG2 3.79Å
12N89.6Confident85.8Confident82 Ų8288.8 Ų88.844%0.43945%0.45SS..Hα-helixtrans-65.7-36.6-179.8-79.7-58000113.3D8 R9 R16D8-N12 WeakPolarHBondContact O-CB 3.41Å; D8-N12 PolarHBondContact O-N 3.17Å; D8-N12 PolarHBondContact O-ND2 3.12Å; R9-N12 PolarHBondContact O-N 3.32Å; N12-R16 WeakPolarHBondContact O-CG 3.22Å; N12-R16 PolarHBondContact O-N 3.48Å; N12-R16 VanDerWaalsContact O-N 3.1Å
13E91.7Very high86.8Confident96 Ų9687.5 Ų87.545%0.44944%0.435SS..Hα-helixtrans-67.4-44.9175.5-74.7178.8-172.500111.3R9 V10 I11 R16 L17R9-E13 IonicContact CZ-OE1 3.59Å; R9-E13 IonicContact NE-OE1 3.6Å; R9-E13 PolarHBondContact NE-OE1 3.12Å; R9-E13 IonicContact NH2-OE1 2.76Å; R9-E13 PolarHBondContact NH2-OE1 3.01Å; R9-E13 WeakPolarHBondContact O-CG 3.32Å; R9-E13 PolarHBondContact O-N 2.59Å; V10-E13 PolarHBondContact O-N 2.72Å; I11-E13 PolarHBondContact O-N 2.81Å; E13-R16 PolarHBondContact O-N 2.89Å; E13-L17 PolarHBondContact O-N 3.4Å; E13-L17 VanDerWaalsContact O-N 3.11Å
14A90.5Very high87.7Confident58 Ų5888.4 Ų88.448%0.47943%0.433SS..Hα-helixtrans-60.9-44.2174.700000112.1V10 I11 R16 L17 W18V10-A14 WeakPolarHBondContact O-CB 3.29Å; V10-A14 PolarHBondContact O-N 2.88Å; I11-A14 PolarHBondContact O-N 2.95Å; A14-R16 PolarHBondContact O-N 3.44Å; A14-L17 WeakPolarHBondContact O-CB 3.36Å; A14-L17 PolarHBondContact O-N 3.15Å; A14-W18 PolarHBondContact O-N 3.36Å
15Y90.9Very high88.6Confident63 Ų6385.3 Ų85.325%0.24742%0.417CS..Hα-helixtrans-62.3-40.5177.9-179.6-107.7000112.5I11 L17 W18 K19 G370 T372I11-Y15 WeakPolarHBondContact O-CB 3.41Å; I11-Y15 PolarHBondContact O-N 3.36Å; Y15-L17 VanDerWaalsContact C-N 3.33Å; Y15-L17 PolarHBondContact O-N 3.12Å; Y15-W18 AromaticContact CD2-CE3 3.67Å; Y15-W18 HydrophobicContact CD2-CE3 3.67Å; Y15-W18 AromaticContact CD2-CZ3 3.97Å; Y15-W18 HydrophobicContact CD2-CZ3 3.97Å; Y15-W18 AromaticContact CE2-CE3 3.47Å; Y15-W18 HydrophobicContact CE2-CE3 3.47Å; Y15-W18 VanDerWaalsContact CE2-CE3 3.47Å; Y15-W18 HydrophobicContact CE2-CH2 4.27Å; Y15-W18 AromaticContact CE2-CZ3 3.25Å; Y15-W18 HydrophobicContact CE2-CZ3 3.25Å; Y15-W18 AromaticContact CZ-CZ3 3.82Å; Y15-W18 PolarHBondContact O-N 3.29Å; Y15-K19 WeakPolarHBondContact O-CB 3.38Å; Y15-K19 PolarHBondContact O-N 2.81Å; Y15-G370 VanDerWaalsContact CE2-O 3.27Å; Y15-G370 WeakPolarHBondContact CE2-O 3.23Å; Y15-T372 HydrophobicContact CD1-CG2 4.44Å; Y15-T372 HydrophobicContact CD2-CG2 3.8Å; Y15-T372 HydrophobicContact CE2-CG2 4.47Å; Y15-T372 HydrophobicContact CG-CG2 3.78Å
16R90.7Very high89.5Confident182 Ų18279 Ų7969%0.68739%0.386SS*.Hα-helixtrans-63.3-39.6174.6-76.3177.3-175.4160.73.4112.2N12 E13 A14 R20N12-R16 WeakPolarHBondContact O-CG 3.22Å; N12-R16 PolarHBondContact O-N 3.48Å; N12-R16 VanDerWaalsContact O-N 3.1Å; E13-R16 PolarHBondContact O-N 2.89Å; A14-R16 PolarHBondContact O-N 3.44Å; R16-R20 PolarHBondContact O-N 2.82Å
17L92.1Very high89.8Confident87 Ų8776.7 Ų76.746%0.45537%0.37SS..Hα-helixtrans-65.3-47.8176.2-178.763.2000111.1E13 A14 Y15 K19 R20 N21E13-L17 PolarHBondContact O-N 3.4Å; E13-L17 VanDerWaalsContact O-N 3.11Å; A14-L17 WeakPolarHBondContact O-CB 3.36Å; A14-L17 PolarHBondContact O-N 3.15Å; Y15-L17 VanDerWaalsContact C-N 3.33Å; Y15-L17 PolarHBondContact O-N 3.12Å; L17-K19 VanDerWaalsContact C-N 3.33Å; L17-K19 PolarHBondContact O-N 3.38Å; L17-R20 WeakPolarHBondContact O-CB 3.45Å; L17-R20 PolarHBondContact O-N 3.08Å; L17-N21 PolarHBondContact O-N 3.21Å
18W93.6Very high90.1Very high16 Ų1675.4 Ų75.46%0.06136%0.357CS..Hα-helixtrans-55-48.3174.4166.683.6000111.3A14 Y15 R20 N21 A22 Y26 L29 L369 G370A14-W18 PolarHBondContact O-N 3.36Å; Y15-W18 AromaticContact CD2-CE3 3.67Å; Y15-W18 HydrophobicContact CD2-CE3 3.67Å; Y15-W18 AromaticContact CD2-CZ3 3.97Å; Y15-W18 HydrophobicContact CD2-CZ3 3.97Å; Y15-W18 AromaticContact CE2-CE3 3.47Å; Y15-W18 HydrophobicContact CE2-CE3 3.47Å; Y15-W18 VanDerWaalsContact CE2-CE3 3.47Å; Y15-W18 HydrophobicContact CE2-CH2 4.27Å; Y15-W18 AromaticContact CE2-CZ3 3.25Å; Y15-W18 HydrophobicContact CE2-CZ3 3.25Å; Y15-W18 AromaticContact CZ-CZ3 3.82Å; Y15-W18 PolarHBondContact O-N 3.29Å; W18-R20 PolarHBondContact O-N 2.99Å; W18-N21 CarbonylContact O-C 3.49Å; W18-N21 WeakPolarHBondContact O-CA 3.48Å; W18-N21 PolarHBondContact O-N 3.04Å; W18-A22 PolarHBondContact O-N 3.34Å; W18-Y26 AromaticContact CE2-CE2 3.98Å; W18-Y26 HydrophobicContact CZ2-CE2 4.1Å; W18-Y26 AromaticContact NE1-CE2 3.44Å; W18-Y26 AromaticContact NE1-CZ 3.58Å; W18-Y26 PolarHBondContact NE1-OH 2.91Å; W18-L29 HydrophobicContact CH2-CD1 4.25Å; W18-L29 HydrophobicContact CH2-CD2 3.62Å; W18-L29 HydrophobicContact CZ2-CD1 4.18Å; W18-L29 HydrophobicContact CZ2-CD2 3.76Å; W18-L369 HydrophobicContact CG-CB 4.3Å; W18-G370 VanDerWaalsContact CE2-CA 3.42Å
19K89.7Confident90.4Very high78 Ų7871.5 Ų71.534%0.33934%0.336SS..Hα-helixtrans-59.9-33.7-179.5-171.2175.1-179.6-177.70112.8Y15 L17 N21Y15-K19 WeakPolarHBondContact O-CB 3.38Å; Y15-K19 PolarHBondContact O-N 2.81Å; L17-K19 VanDerWaalsContact C-N 3.33Å; L17-K19 PolarHBondContact O-N 3.38Å; K19-N21 VanDerWaalsContact C-N 3.34Å
20R91.4Very high90.6Very high174 Ų17464 Ų6466%0.65731%0.308SS*.Hα-helixtrans-68.8-33.3174.7-171.4-179.570.2-1781.9112.2R16 L17 W18R16-R20 PolarHBondContact O-N 2.82Å; L17-R20 WeakPolarHBondContact O-CB 3.45Å; L17-R20 PolarHBondContact O-N 3.08Å; W18-R20 PolarHBondContact O-N 2.99Å
21N92Very high90.6Very high60 Ų6061.8 Ų61.832%0.32130%0.297SS..Hα-helixtrans-90.2-17-177.9-64-10.5000113L17 W18 K19 P23 F24 L25L17-N21 PolarHBondContact O-N 3.21Å; W18-N21 CarbonylContact O-C 3.49Å; W18-N21 WeakPolarHBondContact O-CA 3.48Å; W18-N21 PolarHBondContact O-N 3.04Å; K19-N21 VanDerWaalsContact C-N 3.34Å; N21-P23 VanDerWaalsContact C-N 3.3Å; N21-P23 VanDerWaalsContact O-N 3.12Å; N21-F24 PolarHBondContact O-N 2.98Å; N21-L25 HydrophobicContact CB-CD1 4.06Å
22A90.5Very high90.8Very high0 Ų063.4 Ų63.40%030%0.303CS..Hα-helixtrans-47.7-40.1-178.100000115W18 F24 L25 Y26 L29 F106W18-A22 PolarHBondContact O-N 3.34Å; A22-F24 PolarHBondContact O-N 3.46Å; A22-L25 PolarHBondContact O-N 2.86Å; A22-Y26 HydrophobicContact CB-CD2 3.96Å; A22-Y26 HydrophobicContact CB-CE2 4.26Å; A22-Y26 WeakPolarHBondContact O-CD2 3.46Å; A22-Y26 PolarHBondContact O-N 2.96Å; A22-Y26 VanDerWaalsContact O-N 3.11Å; A22-L29 HydrophobicContact CB-CD2 4.06Å; A22-F106 HydrophobicContact CB-CZ 4.26Å
23P88.2Confident91Very high43 Ų4363.2 Ų63.228%0.27931%0.313SS..Hα-helixtrans-62.4-17.8179-22.735.1000115.2N21 V98 F106N21-P23 VanDerWaalsContact C-N 3.3Å; N21-P23 VanDerWaalsContact O-N 3.12Å; P23-V98 HydrophobicContact CG-CG1 4.11Å; P23-V98 HydrophobicContact CG-CG2 4.07Å; P23-F106 HydrophobicContact CG-CE1 4.32Å; P23-F106 HydrophobicContact CG-CZ 4.44Å
24F90.6Very high91.2Very high155 Ų15559.5 Ų59.568%0.6830%0.296SS*.Hα-helixtrans-98.5-12.8177.8-54.2-75.2000112.9N21 A22N21-F24 PolarHBondContact O-N 2.98Å; A22-F24 PolarHBondContact O-N 3.46Å
25L92.4Very high91.4Very high56 Ų5662.3 Ų62.329%0.29330%0.299SS..Hα-helixtrans-109.9-17-171.1-64.2177.1000113N21 A22 F366 M402 A403N21-L25 HydrophobicContact CB-CD1 4.06Å; A22-L25 PolarHBondContact O-N 2.86Å; L25-F366 HydrophobicContact CB-CE2 4.15Å; L25-F366 HydrophobicContact CB-CZ 4.27Å; L25-F366 HydrophobicContact CD2-CE2 4.34Å; L25-M402 WeakPolarHBondContact O-CA 3.49Å; L25-A403 PolarHBondContact O-N 2.95Å
26Y91.3Very high91.7Very high2 Ų262.8 Ų62.81%0.00830%0.301CS..EExtended strand (participates in β ladder)trans-136134.1-173.5-56.1-86.4000111.5W18 A22 L29 F366 H368 W400 Q401W18-Y26 AromaticContact CE2-CE2 3.98Å; W18-Y26 HydrophobicContact CZ2-CE2 4.1Å; W18-Y26 AromaticContact NE1-CE2 3.44Å; W18-Y26 AromaticContact NE1-CZ 3.58Å; W18-Y26 PolarHBondContact NE1-OH 2.91Å; A22-Y26 HydrophobicContact CB-CD2 3.96Å; A22-Y26 HydrophobicContact CB-CE2 4.26Å; A22-Y26 WeakPolarHBondContact O-CD2 3.46Å; A22-Y26 PolarHBondContact O-N 2.96Å; A22-Y26 VanDerWaalsContact O-N 3.11Å; Y26-L29 HydrophobicContact CD2-CD2 4.5Å; Y26-F366 HydrophobicContact CD1-CZ 4.28Å; Y26-F366 AromaticContact CE1-CE1 3.71Å; Y26-F366 HydrophobicContact CE1-CE1 3.71Å; Y26-F366 AromaticContact CE1-CZ 3.55Å; Y26-F366 HydrophobicContact CE1-CZ 3.55Å; Y26-F366 HydrophobicContact CE2-CZ 4.27Å; Y26-F366 AromaticContact CZ-CE1 3.93Å; Y26-F366 AromaticContact CZ-CZ 3.52Å; Y26-F366 WeakPolarHBondContact OH-CZ 3.36Å; Y26-H368 AromaticContact CE1-ND1 3.51Å; Y26-H368 AromaticContact CZ-ND1 3.51Å; Y26-H368 PolarHBondContact OH-ND1 3.19Å; Y26-W400 HydrophobicContact CD1-CB 4.1Å; Y26-W400 HydrophobicContact CD1-CE3 4.02Å; Y26-W400 HydrophobicContact CE1-CB 4.3Å; Y26-W400 HydrophobicContact CE1-CD2 4.15Å; Y26-W400 AromaticContact CE1-CE3 3.67Å; Y26-W400 HydrophobicContact CE1-CE3 3.67Å; Y26-W400 HydrophobicContact CE1-CG 4.44Å; Y26-W400 HydrophobicContact CE1-CZ3 4.33Å; Y26-Q401 VanDerWaalsContact CA-O 3.26Å; Y26-Q401 WeakPolarHBondContact CA-O 3.31Å; Y26-Q401 WeakPolarHBondContact CB-O 3.13Å
27D88.6Confident92Very high41 Ų4154.8 Ų54.822%0.21927%0.273CS..EExtended strand (participates in β ladder)trans-80.3-36.2166.5-69.2-30.3000110.7L94 Q401 A403 E404D27-L94 WeakPolarHBondContact O-CD2 3.26Å; D27-Q401 PolarHBondContact N-O 3.26Å; D27-A403 WeakPolarHBondContact OD2-CA 3.28Å; D27-E404 PolarHBondContact OD2-N 3.06Å
28I89.1Confident92.4Very high20 Ų2050.7 Ų50.710%0.10325%0.251CS..EExtended strand (participates in β ladder)trans-130132.4176.4-60.5178.6000109I30 P85 M387 W400 Q401I28-I30 HydrophobicContact CG2-CD1 4.29Å; I28-I30 HydrophobicContact CG2-CG1 4.2Å; I28-P85 HydrophobicContact CD1-CG 3.77Å; I28-P85 HydrophobicContact CG1-CG 4.21Å; I28-M387 HydrophobicContact CD1-CE 3.58Å; I28-W400 CarbonylContact O-C 3.53Å; I28-W400 WeakPolarHBondContact O-CA 3.39Å; I28-Q401 HydrophobicContact CB-CB 3.91Å; I28-Q401 VanDerWaalsContact CD1-OE1 3.31Å; I28-Q401 HydrophobicContact CG1-CB 4.42Å; I28-Q401 PolarHBondContact N-O 3.04Å; I28-Q401 PolarHBondContact O-N 3.42Å
29L90.5Very high92.6Very high9 Ų950.9 Ų50.95%0.04725%0.253CS..EExtended strand (participates in β ladder)trans-144.4116.2168.8179.962.7000109.1W18 A22 Y26 F106 W400W18-L29 HydrophobicContact CH2-CD1 4.25Å; W18-L29 HydrophobicContact CH2-CD2 3.62Å; W18-L29 HydrophobicContact CZ2-CD1 4.18Å; W18-L29 HydrophobicContact CZ2-CD2 3.76Å; A22-L29 HydrophobicContact CB-CD2 4.06Å; Y26-L29 HydrophobicContact CD2-CD2 4.5Å; L29-F106 WeakPolarHBondContact O-CB 3.46Å; L29-W400 HydrophobicContact CD1-CB 3.81Å
30I90Very high93Very high7 Ų747.2 Ų47.24%0.03624%0.237CC..EExtended strand (participates in β ladder)trans-120.8121.8175.1-57.8170.5000106I28 V82 L84 K112 Q398 V399I28-I30 HydrophobicContact CG2-CD1 4.29Å; I28-I30 HydrophobicContact CG2-CG1 4.2Å; I30-V82 HydrophobicContact CD1-CG1 4.16Å; I30-L84 HydrophobicContact CD1-CD2 4.13Å; I30-K112 HydrophobicContact CD1-CD 3.91Å; I30-K112 HydrophobicContact CG1-CD 3.87Å; I30-K112 HydrophobicContact CG2-CB 4.29Å; I30-K112 HydrophobicContact CG2-CD 3.92Å; I30-Q398 CarbonylContact O-C 3.5Å; I30-Q398 VanDerWaalsContact O-CA 3.24Å; I30-Q398 WeakPolarHBondContact O-CA 3.17Å; I30-V399 HydrophobicContact CB-CB 4.22Å; I30-V399 PolarHBondContact N-O 2.8Å; I30-V399 PolarHBondContact O-N 3.45Å
31S91Very high93.4Very high41 Ų4138.9 Ų38.929%0.28721%0.206SC..EExtended strand (participates in β ladder)trans-115.8130174.7-176.20000108.8
32H92.8Very high93.7Very high62 Ų6237.9 Ų37.929%0.28720%0.199SC..EExtended strand (participates in β ladder)trans-133.1130.2-179.6-173.6-77.2000110F113 M397H32-F113 AromaticContact CD2-CD1 3.71Å; H32-F113 AromaticContact CD2-CG 3.87Å; H32-F113 AromaticContact CE1-CD1 3.47Å; H32-F113 VanDerWaalsContact CE1-CD1 3.47Å; H32-F113 WeakPolarHBondContact CE1-CD1 3.22Å; H32-F113 AromaticContact CE1-CE1 3.86Å; H32-F113 AromaticContact CG-CD1 3.9Å; H32-F113 AromaticContact ND1-CD1 3.74Å; H32-F113 AromaticContact NE2-CD1 3.44Å; H32-F113 WeakPolarHBondContact NE2-CD1 3.41Å; H32-M397 HydrophobicContact CB-CE 3.93Å; H32-M397 PolarHBondContact N-O 3.22Å; H32-M397 PolarHBondContact O-N 3.43Å
33A94.4Very high94.1Very high78 Ų7838 Ų3865%0.64520%0.2SC*.EExtended strand (participates in β ladder)trans-85.7110.3171.300000109.2
34L95.4Very high94.5Very high17 Ų1736.3 Ų36.39%0.08919%0.188CC..  trans-69155174.5-61.4174.3000110.7W36 L66 F113 N395 M397L34-W36 VanDerWaalsContact C-N 3.29Å; L34-W36 WeakPolarHBondContact CB-O 3.49Å; L34-W36 PolarHBondContact O-N 3.15Å; L34-L66 HydrophobicContact CD2-CD1 4.27Å; L34-F113 HydrophobicContact CD2-CE1 3.81Å; L34-F113 HydrophobicContact CD2-CE2 4.47Å; L34-F113 HydrophobicContact CD2-CZ 3.63Å; L34-N395 WeakPolarHBondContact CB-O 3.42Å; L34-N395 PolarHBondContact N-O 3.36Å; L34-N395 WeakPolarHBondContact O-CB 3.4Å; L34-N395 PolarHBondContact O-ND2 3.28Å; L34-M397 HydrophobicContact CD1-CB 4.05Å; L34-M397 HydrophobicContact CD2-CB 4.31Å; L34-M397 HydrophobicContact CG-CB 4.04Å
35E94.9Very high94.8Very high117 Ų11731.6 Ų31.655%0.54717%0.173SC..SBendtrans-60.6-43.2173.3-172.5176178.800110.8R118 N395E35-R118 IonicContact OE2-CZ 3.27Å; E35-R118 IonicContact OE2-NH1 2.91Å; E35-R118 PolarHBondContact OE2-NH1 2.95Å; E35-R118 VanDerWaalsContact OE2-NH1 3.16Å; E35-R118 IonicContact OE2-NH2 2.7Å; E35-R118 PolarHBondContact OE2-NH2 3.11Å; E35-N395 PolarHBondContact O-ND2 3.24Å
36W96.8Very high94.8Very high73 Ų7330.7 Ų30.728%0.27718%0.177SC..SBendtrans-131.8152.2176.2-67110.4000110.2L34 T68 T70 E73 N395L34-W36 VanDerWaalsContact C-N 3.29Å; L34-W36 WeakPolarHBondContact CB-O 3.49Å; L34-W36 PolarHBondContact O-N 3.15Å; W36-T68 HydrophobicContact CB-CG2 4.28Å; W36-T70 HydrophobicContact CB-CG2 4.04Å; W36-T70 HydrophobicContact CD2-CG2 3.56Å; W36-T70 HydrophobicContact CE3-CG2 4.14Å; W36-T70 HydrophobicContact CG-CG2 3.46Å; W36-T70 VanDerWaalsContact CG-CG2 3.46Å; W36-E73 HydrophobicContact CZ2-CG 4.04Å; W36-E73 WeakPolarHBondContact CZ2-OE1 3.43Å; W36-E73 VanDerWaalsContact CZ2-OE2 3.32Å; W36-E73 WeakPolarHBondContact CZ2-OE2 3.42Å; W36-E73 PolarHBondContact NE1-OE2 3.06Å; W36-N395 WeakPolarHBondContact CA-ND2 3.04Å
37P97.8Very high94.7Very high15 Ų1532.7 Ų32.710%0.09719%0.194CC..  trans-56.4148.9172.2-17.728.4000111.3T68 H69 E393 N395P37-T68 CarbonylContact O-C 3.54Å; P37-T68 WeakPolarHBondContact O-CA 3.36Å; P37-H69 PolarHBondContact O-N 2.85Å; P37-E393 WeakPolarHBondContact CG-O 3.37Å; P37-N395 WeakPolarHBondContact CD-ND2 3.41Å; P37-N395 WeakPolarHBondContact CG-OD1 3.44Å
38S98.6Very high94.7Very high0 Ų035 Ų350%020%0.204CC..  trans-111.3129.2170.4-168.80000109.3T40 G67 V391S38-T40 VanDerWaalsContact C-N 3.28Å; S38-T40 PolarHBondContact OG-N 2.84Å; S38-T40 PolarHBondContact OG-O 3.39Å; S38-G67 WeakPolarHBondContact CA-O 3.48Å; S38-G67 VanDerWaalsContact CB-O 3.27Å; S38-G67 WeakPolarHBondContact CB-O 3.46Å; S38-G67 PolarHBondContact OG-N 2.79Å; S38-G67 PolarHBondContact OG-O 2.82Å; S38-G67 VanDerWaalsContact OG-O 3.08Å; S38-V391 WeakPolarHBondContact O-CG2 3.34Å
39L98.6Very high94.6Very high21 Ų2141.2 Ų41.211%0.1123%0.232CC..SBendtrans-84.4-7.4172-63.2176.6000112.7H69 E124L39-H69 HydrophobicContact CD1-CB 4.09Å; L39-H69 HydrophobicContact CG-CB 3.93Å; L39-E124 HydrophobicContact CD1-CG 4.25Å
40T98.8Very high94.2Very high0 Ų041.9 Ų41.90%024%0.238CC..  trans-138.9144.6-174.2-175.80000110.8S38 V125 A128 R129 D377S38-T40 VanDerWaalsContact C-N 3.28Å; S38-T40 PolarHBondContact OG-N 2.84Å; S38-T40 PolarHBondContact OG-O 3.39Å; T40-V125 HydrophobicContact CG2-CG1 3.93Å; T40-A128 HydrophobicContact CG2-CB 3.87Å; T40-A128 PolarHBondContact OG1-N 3.04Å; T40-A128 PolarHBondContact OG1-O 2.9Å; T40-R129 PolarHBondContact OG1-NH1 3.34Å; T40-D377 WeakPolarHBondContact CA-OD2 3.4Å
41V98.7Very high93.5Very high0 Ų047 Ų470%027%0.271CS..EExtended strand (participates in β ladder)trans-146.1136165.963.80000109.4M64 I65 L66 D377 F378 S389 V391V41-M64 HydrophobicContact CG2-SD 4.34Å; V41-I65 WeakPolarHBondContact CA-O 3.32Å; V41-L66 HydrophobicContact CB-CD2 3.82Å; V41-L66 HydrophobicContact CG2-CD2 3.62Å; V41-D377 HydrophobicContact CG1-CB 4.15Å; V41-D377 PolarHBondContact N-OD2 3.48Å; V41-F378 VanDerWaalsContact CG1-CA 3.48Å; V41-S389 WeakPolarHBondContact CG2-OG 3.42Å; V41-V391 HydrophobicContact CB-CG1 4.02Å; V41-V391 HydrophobicContact CB-CG2 4.04Å; V41-V391 HydrophobicContact CG1-CG1 4.33Å; V41-V391 HydrophobicContact CG1-CG2 3.91Å; V41-V391 HydrophobicContact CG2-CG1 4.43Å
42Q98.8Very high92.7Very high38 Ų3852.1 Ų52.118%0.17829%0.288CS..EExtended strand (participates in β ladder)trans-148.8129.2172.5-164.8-176.829.800110.2M64 I65 R129 F130Q42-M64 CarbonylContact O-C 3.46Å; Q42-M64 VanDerWaalsContact O-CA 3.23Å; Q42-M64 WeakPolarHBondContact O-CA 3.41Å; Q42-M64 WeakPolarHBondContact O-CB 3.46Å; Q42-I65 HydrophobicContact CB-CD1 4.41Å; Q42-I65 PolarHBondContact N-O 2.99Å; Q42-I65 VanDerWaalsContact N-O 3.12Å; Q42-I65 PolarHBondContact O-N 2.91Å; Q42-R129 VanDerWaalsContact OE1-CA 3.24Å; Q42-F130 VanDerWaalsContact CD-CD1 3.44Å; Q42-F130 HydrophobicContact CG-CD1 4.2Å; Q42-F130 HydrophobicContact CG-CE1 4.12Å
43W98.5Very high91.7Very high3 Ų351.3 Ų51.31%0.01129%0.286CS..EExtended strand (participates in β ladder)trans-64.6137169.6-71.799.8000110.6Q62 M64 V82 L84 F130 S379 W380 N381 P382 M387 S389 V399W43-Q62 HydrophobicContact CE3-CB 4.13Å; W43-Q62 HydrophobicContact CZ3-CB 3.71Å; W43-M64 HydrophobicContact CD2-CE 4.12Å; W43-M64 HydrophobicContact CE3-CB 4.28Å; W43-M64 HydrophobicContact CE3-CE 3.88Å; W43-M64 HydrophobicContact CH2-CE 3.22Å; W43-M64 HydrophobicContact CZ2-CE 3.48Å; W43-M64 VanDerWaalsContact CZ2-CE 3.48Å; W43-M64 HydrophobicContact CZ3-CE 3.42Å; W43-M64 VanDerWaalsContact CZ3-CE 3.42Å; W43-V82 HydrophobicContact CH2-CB 4.18Å; W43-V82 HydrophobicContact CH2-CG1 4.5Å; W43-V82 HydrophobicContact CH2-CG2 4.37Å; W43-V82 HydrophobicContact CZ3-CB 4.37Å; W43-L84 HydrophobicContact CH2-CD1 4.43Å; W43-F130 VanDerWaalsContact O-CE1 3.28Å; W43-F130 WeakPolarHBondContact O-CE1 3.43Å; W43-S379 PolarHBondContact N-OG 2.89Å; W43-S379 PolarHBondContact NE1-O 2.87Å; W43-W380 VanDerWaalsContact CD1-O 3.24Å; W43-N381 HydrophobicContact CD2-CB 4.49Å; W43-N381 HydrophobicContact CG-CB 4.43Å; W43-P382 HydrophobicContact CB-CG 4.37Å; W43-M387 HydrophobicContact CZ2-SD 4.41Å; W43-S389 PolarHBondContact NE1-OG 3.04Å; W43-V399 HydrophobicContact CH2-CG1 4.1Å; W43-V399 HydrophobicContact CH2-CG2 4.24Å; W43-V399 HydrophobicContact CZ2-CG1 3.79Å; W43-V399 HydrophobicContact CZ2-CG2 4.02Å
44L98.1Very high90.6Very high7 Ų753.7 Ų53.74%0.03730%0.298CS..EExtended strand (participates in β ladder)trans-81.5145.2164.3-74.7171.1000108.8R63 I65 V79 F130 P135 Y152L44-R63 HydrophobicContact CB-CB 4.19Å; L44-R63 HydrophobicContact CD1-CB 3.9Å; L44-R63 PolarHBondContact N-O 2.91Å; L44-I65 HydrophobicContact CD1-CG1 4.32Å; L44-I65 HydrophobicContact CD2-CD1 3.79Å; L44-I65 HydrophobicContact CD2-CG1 3.9Å; L44-I65 HydrophobicContact CG-CD1 4.3Å; L44-I65 HydrophobicContact CG-CG1 3.86Å; L44-V79 HydrophobicContact CD1-CG1 3.91Å; L44-F130 HydrophobicContact CD2-CB 3.9Å; L44-F130 HydrophobicContact CD2-CD1 3.97Å; L44-F130 HydrophobicContact CD2-CG 3.97Å; L44-P135 HydrophobicContact CD2-CB 4.24Å; L44-Y152 HydrophobicContact CD1-CE1 4.18Å
45P95.9Very high89.3Confident56 Ų5658.5 Ų58.536%0.36432%0.32SS..EExtended strand (participates in β ladder)trans-68.9151.6177.230.1-34.6000111F130 P135P45-F130 HydrophobicContact CG-CE2 3.94Å; P45-F130 HydrophobicContact CG-CZ 4.11Å; P45-P135 HydrophobicContact CG-CB 3.78Å; P45-P135 HydrophobicContact CG-CG 3.46Å; P45-P135 VanDerWaalsContact CG-CG 3.46Å
46G91.6Very high88.1Confident37 Ų3754.7 Ų54.738%0.38131%0.312SS..EExtended strand (participates in β ladder)trans92.9147.8-179.700000114.6E383G46-E383 PolarHBondContact N-OE1 3.48Å
47A89.4Confident86.9Confident44 Ų4452.2 Ų52.236%0.36430%0.304SS..EExtended strand (participates in β ladder)trans-132.8136.6175.900000110.1Q62 E383A47-Q62 HydrophobicContact CB-CG 3.59Å; A47-E383 HydrophobicContact CB-CG 4.49Å
48E90.1Very high86Confident89 Ų8953.1 Ų53.142%0.41631%0.31SS..EExtended strand (participates in β ladder)trans-100.4114.4174.7-68.2173.4-158.700109.4C50 K60 L61 R63E48-C50 PolarHBondContact O-N 3.08Å; E48-K60 WeakPolarHBondContact O-CA 3.28Å; E48-L61 HydrophobicContact CB-CB 4.26Å; E48-L61 PolarHBondContact N-O 2.66Å; E48-L61 PolarHBondContact O-N 2.83Å; E48-R63 IonicContact OE1-CZ 2.9Å; E48-R63 VanDerWaalsContact OE1-CZ 3.27Å; E48-R63 IonicContact OE1-NH1 3.32Å; E48-R63 PolarHBondContact OE1-NH1 2.95Å; E48-R63 IonicContact OE1-NH2 2.68Å; E48-R63 PolarHBondContact OE1-NH2 3.15Å; E48-R63 IonicContact OE2-NH2 3.57Å
49E85.8Confident85.3Confident152 Ų15255 Ų5571%0.7132%0.318SS*.EExtended strand (participates in β ladder)trans-70.9115.8170.4-72.3-169.7170.500109.9K60E49-K60 HydrophobicContact CG-CG 4.27Å
50C83Confident84.8Confident23 Ų2356.4 Ų56.416%0.15532%0.323CS..EExtended strand (participates in β ladder)trans-93.7137.9179.2-73.70000110.7E48 Y59E48-C50 PolarHBondContact O-N 3.08Å; C50-Y59 HydrophobicContact CB-CD1 4.28Å; C50-Y59 HydrophobicContact CB-CD2 3.91Å; C50-Y59 HydrophobicContact CB-CE1 3.89Å; C50-Y59 HydrophobicContact CB-CE2 3.49Å; C50-Y59 VanDerWaalsContact CB-CE2 3.49Å; C50-Y59 HydrophobicContact CB-CG 4.29Å; C50-Y59 VanDerWaalsContact CB-CZ 3.48Å; C50-Y59 WeakPolarHBondContact CB-O 3.45Å; C50-Y59 PolarHBondContact N-O 3.33Å
51P75.6Confident84.5Confident114 Ų11457.3 Ų57.374%0.7433%0.328SS*.PPolyproline II helixtrans-61.5157.8173.226-32.3000110.4D53P51-D53 PolarHBondContact O-N 2.93Å
52K74.3Confident84.3Confident149 Ų14957.4 Ų57.465%0.64833%0.328SS*.PPolyproline II helixtrans-49.6129.9-178.1-71.2-178.9170.7-164.20111.5G56 L57K52-G56 WeakPolarHBondContact CD-O 3.3Å; K52-G56 WeakPolarHBondContact CE-O 3.22Å; K52-G56 WeakPolarHBondContact CG-O 3.33Å; K52-L57 WeakPolarHBondContact CA-O 3.36Å
53D71.9Confident84.3Confident44 Ų4458.4 Ų58.424%0.23533%0.33CS..  trans-69.2-176.3176.974.8-3.5000111.8P51 Q55 G56 L57 Y59P51-D53 PolarHBondContact O-N 2.93Å; D53-Q55 PolarHBondContact O-N 3.45Å; D53-Q55 VanDerWaalsContact OD1-CA 3.29Å; D53-Q55 WeakPolarHBondContact OD1-CA 3.34Å; D53-Q55 WeakPolarHBondContact OD1-CB 3.36Å; D53-Q55 PolarHBondContact OD1-N 3.17Å; D53-G56 PolarHBondContact O-N 2.95Å; D53-G56 PolarHBondContact OD1-N 3.3Å; D53-L57 PolarHBondContact N-O 3.28Å; D53-L57 PolarHBondContact OD1-N 3.47Å; D53-Y59 HydrophobicContact CB-CE1 4.28Å
54S69.9Low84.2Confident128 Ų12858.3 Ų58.390%0.89533%0.33SS*.THydrogen-bonded Turntrans-61-13.3177.252.90000114.1
55Q68.6Low84.3Confident119 Ų11958 Ų5856%0.55633%0.328SS*.THydrogen-bonded Turntrans-100.4-0.1176-56.3-173.936.400112.8D53 L57D53-Q55 PolarHBondContact O-N 3.45Å; D53-Q55 VanDerWaalsContact OD1-CA 3.29Å; D53-Q55 WeakPolarHBondContact OD1-CA 3.34Å; D53-Q55 WeakPolarHBondContact OD1-CB 3.36Å; D53-Q55 PolarHBondContact OD1-N 3.17Å; Q55-L57 VanDerWaalsContact C-N 3.33Å; Q55-L57 HydrophobicContact CB-CD1 4.18Å; Q55-L57 HydrophobicContact CB-CG 4.33Å
56G70.3Confident84.4Confident36 Ų3655.3 Ų55.337%0.37131%0.311SS..SBendtrans82.58.9-179.600000114.3K52 D53K52-G56 WeakPolarHBondContact CD-O 3.3Å; K52-G56 WeakPolarHBondContact CE-O 3.22Å; K52-G56 WeakPolarHBondContact CG-O 3.33Å; D53-G56 PolarHBondContact O-N 2.95Å; D53-G56 PolarHBondContact OD1-N 3.3Å
57L70.4Confident84.7Confident22 Ų2253.6 Ų53.612%0.11529%0.293CS..  trans-90.9127.9-179.1-59.3166.2000109.2K52 D53 Q55 E89 I109K52-L57 WeakPolarHBondContact CA-O 3.36Å; D53-L57 PolarHBondContact N-O 3.28Å; D53-L57 PolarHBondContact OD1-N 3.47Å; Q55-L57 VanDerWaalsContact C-N 3.33Å; Q55-L57 HydrophobicContact CB-CD1 4.18Å; Q55-L57 HydrophobicContact CB-CG 4.33Å; L57-E89 WeakPolarHBondContact CD2-OE1 3.35Å; L57-E89 WeakPolarHBondContact CD2-OE2 3.29Å; L57-I109 HydrophobicContact CD1-CG1 4.37Å
58S78.8Confident85.1Confident33 Ų3351.8 Ų51.823%0.23128%0.278CS..  trans-90.5142.7170.552.70000110N86S58-N86 WeakPolarHBondContact CB-ND2 3.46Å; S58-N86 PolarHBondContact OG-ND2 2.88Å; S58-N86 VanDerWaalsContact OG-ND2 3.11Å
59Y84.1Confident85.5Confident41 Ų4151.4 Ų51.416%0.16128%0.276CS..EExtended strand (participates in β ladder)trans-141.4155.1179.862.7-87.6000110.5C50 D53 L61 K83 L84 N86C50-Y59 HydrophobicContact CB-CD1 4.28Å; C50-Y59 HydrophobicContact CB-CD2 3.91Å; C50-Y59 HydrophobicContact CB-CE1 3.89Å; C50-Y59 HydrophobicContact CB-CE2 3.49Å; C50-Y59 VanDerWaalsContact CB-CE2 3.49Å; C50-Y59 HydrophobicContact CB-CG 4.29Å; C50-Y59 VanDerWaalsContact CB-CZ 3.48Å; C50-Y59 WeakPolarHBondContact CB-O 3.45Å; C50-Y59 PolarHBondContact N-O 3.33Å; D53-Y59 HydrophobicContact CB-CE1 4.28Å; Y59-L61 HydrophobicContact CE2-CB 4.38Å; Y59-L61 HydrophobicContact CE2-CD1 4.45Å; Y59-K83 HydrophobicContact CD2-CB 3.78Å; Y59-K83 HydrophobicContact CD2-CD 4.11Å; Y59-K83 HydrophobicContact CD2-CG 3.74Å; Y59-K83 HydrophobicContact CE2-CB 4.25Å; Y59-K83 HydrophobicContact CE2-CD 3.79Å; Y59-K83 HydrophobicContact CE2-CG 3.68Å; Y59-K83 HydrophobicContact CG-CB 4.3Å; Y59-L84 CarbonylContact C-O 3.58Å; Y59-L84 WeakPolarHBondContact CA-O 3.35Å; Y59-L84 WeakPolarHBondContact CB-O 3.37Å; Y59-N86 VanDerWaalsContact C-OD1 3.27Å; Y59-N86 WeakPolarHBondContact CA-OD1 3.35Å
60K88.8Confident85.9Confident49 Ų4944.4 Ų44.421%0.21324%0.243CC..EExtended strand (participates in β ladder)trans-91.9131.1166.2-73.4173.1-168.6-176.70108.7E48 E49 L84 N86 E384E48-K60 WeakPolarHBondContact O-CA 3.28Å; E49-K60 HydrophobicContact CG-CG 4.27Å; K60-L84 HydrophobicContact CB-CB 4.45Å; K60-L84 PolarHBondContact N-O 3Å; K60-L84 PolarHBondContact O-N 3.17Å; K60-N86 WeakPolarHBondContact CG-OD1 3.31Å; K60-N86 PolarHBondContact N-OD1 2.75Å; K60-N86 VanDerWaalsContact N-OD1 3.15Å; K60-E384 WeakPolarHBondContact CD-OE1 3.46Å; K60-E384 WeakPolarHBondContact CE-OE1 3.3Å; K60-E384 IonicContact NZ-OE1 2.97Å; K60-E384 PolarHBondContact NZ-OE1 3.14Å
61L92Very high86.1Confident20 Ų2048.5 Ų48.511%0.10527%0.272CS..EExtended strand (participates in β ladder)trans-95.2121.8169.5-170.874.8000108E48 Y59 K83E48-L61 HydrophobicContact CB-CB 4.26Å; E48-L61 PolarHBondContact N-O 2.66Å; E48-L61 PolarHBondContact O-N 2.83Å; Y59-L61 HydrophobicContact CE2-CB 4.38Å; Y59-L61 HydrophobicContact CE2-CD1 4.45Å; L61-K83 HydrophobicContact CD1-CG 3.88Å
62Q95.5Very high86.7Confident1 Ų151 Ų511%0.00528%0.28CS..EExtended strand (participates in β ladder)trans-125.7157.9174-76.4-176.5-500110.2W43 A47 S81 V82 L84 N381 E383W43-Q62 HydrophobicContact CE3-CB 4.13Å; W43-Q62 HydrophobicContact CZ3-CB 3.71Å; A47-Q62 HydrophobicContact CB-CG 3.59Å; Q62-S81 CarbonylContact O-C 3.49Å; Q62-S81 VanDerWaalsContact O-CA 3.22Å; Q62-S81 WeakPolarHBondContact O-CA 3.17Å; Q62-V82 PolarHBondContact N-O 3.12Å; Q62-V82 PolarHBondContact O-N 3.03Å; Q62-L84 HydrophobicContact CB-CD1 4.33Å; Q62-L84 HydrophobicContact CG-CD1 4.23Å; Q62-N381 PolarHBondContact OE1-ND2 2.97Å; Q62-N381 PolarHBondContact OE1-OD1 3.27Å; Q62-E383 VanDerWaalsContact NE2-CB 3.33Å
63R97.1Very high87.6Confident60 Ų6049.2 Ų49.223%0.22627%0.273CS..EExtended strand (participates in β ladder)trans-117.1153.9-176.2-63.6-176.8-176.585.65.4111.6L44 E48 V79 A80 E116L44-R63 HydrophobicContact CB-CB 4.19Å; L44-R63 HydrophobicContact CD1-CB 3.9Å; L44-R63 PolarHBondContact N-O 2.91Å; E48-R63 IonicContact OE1-CZ 2.9Å; E48-R63 VanDerWaalsContact OE1-CZ 3.27Å; E48-R63 IonicContact OE1-NH1 3.32Å; E48-R63 PolarHBondContact OE1-NH1 2.95Å; E48-R63 IonicContact OE1-NH2 2.68Å; E48-R63 PolarHBondContact OE1-NH2 3.15Å; E48-R63 IonicContact OE2-NH2 3.57Å; R63-V79 HydrophobicContact CB-CG1 4.36Å; R63-A80 CarbonylContact C-O 3.58Å; R63-A80 VanDerWaalsContact CA-O 3.23Å; R63-A80 WeakPolarHBondContact CA-O 3.35Å; R63-E116 WeakPolarHBondContact CD-OE2 3.47Å; R63-E116 IonicContact CZ-OE2 2.79Å; R63-E116 IonicContact NE-OE1 3.47Å; R63-E116 IonicContact NE-OE2 3.91Å; R63-E116 PolarHBondContact NE-OE2 3Å; R63-E116 IonicContact NH2-OE2 3.3Å
64M97.9Very high88.7Confident0 Ų049.7 Ų49.70%027%0.274CS..EExtended strand (participates in β ladder)trans-141.2154.817561.2-177.658.600110.8V41 Q42 W43 L66 V79 A80 V82 F113 M397 V399V41-M64 HydrophobicContact CG2-SD 4.34Å; Q42-M64 CarbonylContact O-C 3.46Å; Q42-M64 VanDerWaalsContact O-CA 3.23Å; Q42-M64 WeakPolarHBondContact O-CA 3.41Å; Q42-M64 WeakPolarHBondContact O-CB 3.46Å; W43-M64 HydrophobicContact CD2-CE 4.12Å; W43-M64 HydrophobicContact CE3-CB 4.28Å; W43-M64 HydrophobicContact CE3-CE 3.88Å; W43-M64 HydrophobicContact CH2-CE 3.22Å; W43-M64 HydrophobicContact CZ2-CE 3.48Å; W43-M64 VanDerWaalsContact CZ2-CE 3.48Å; W43-M64 HydrophobicContact CZ3-CE 3.42Å; W43-M64 VanDerWaalsContact CZ3-CE 3.42Å; M64-L66 HydrophobicContact CG-CD1 4.38Å; M64-L66 HydrophobicContact CG-CG 4.29Å; M64-L66 HydrophobicContact SD-CD1 4.19Å; M64-L66 HydrophobicContact SD-CD2 4.43Å; M64-L66 HydrophobicContact SD-CG 4.36Å; M64-V79 WeakPolarHBondContact O-CA 3.17Å; M64-A80 HydrophobicContact CG-CB 4.26Å; M64-A80 PolarHBondContact N-O 2.89Å; M64-A80 PolarHBondContact O-N 3.24Å; M64-V82 HydrophobicContact CE-CB 4.35Å; M64-V82 HydrophobicContact CE-CG2 3.42Å; M64-V82 VanDerWaalsContact CE-CG2 3.42Å; M64-V82 HydrophobicContact SD-CG2 4.13Å; M64-F113 HydrophobicContact SD-CE2 4.27Å; M64-M397 HydrophobicContact SD-CE 4.44Å; M64-M397 HydrophobicContact SD-SD 3.52Å; M64-V399 HydrophobicContact CE-CG2 3.97Å
65I98.6Very high90Very high0 Ų044 Ų440%023%0.234CC..EExtended strand (participates in β ladder)trans-94.8130.8174.5-47.8171.1000107.4V41 Q42 L44 L77 L78 A128 F130 I138V41-I65 WeakPolarHBondContact CA-O 3.32Å; Q42-I65 HydrophobicContact CB-CD1 4.41Å; Q42-I65 PolarHBondContact N-O 2.99Å; Q42-I65 VanDerWaalsContact N-O 3.12Å; Q42-I65 PolarHBondContact O-N 2.91Å; L44-I65 HydrophobicContact CD1-CG1 4.32Å; L44-I65 HydrophobicContact CD2-CD1 3.79Å; L44-I65 HydrophobicContact CD2-CG1 3.9Å; L44-I65 HydrophobicContact CG-CD1 4.3Å; L44-I65 HydrophobicContact CG-CG1 3.86Å; I65-L77 HydrophobicContact CG2-CD1 3.7Å; I65-L78 WeakPolarHBondContact CA-O 3.48Å; I65-A128 HydrophobicContact CG2-CB 3.65Å; I65-F130 HydrophobicContact CD1-CB 3.81Å; I65-F130 HydrophobicContact CD1-CD1 4.09Å; I65-F130 HydrophobicContact CD1-CG 4.45Å; I65-I138 HydrophobicContact CD1-CD1 3.85Å; I65-I138 HydrophobicContact CD1-CG1 4.04Å; I65-I138 HydrophobicContact CD1-CG2 4.27Å; I65-I138 HydrophobicContact CG1-CD1 3.97Å; I65-I138 HydrophobicContact CG2-CD1 4.12Å; I65-I138 HydrophobicContact CG2-CG2 4.18Å
66L98.8Very high91.4Very high0 Ų039.6 Ų39.60%021%0.213CC..EExtended strand (participates in β ladder)trans-132.1165.5174.6-65.2168.6000109.4L34 V41 M64 L78 A80 F113 V391 M397L34-L66 HydrophobicContact CD2-CD1 4.27Å; V41-L66 HydrophobicContact CB-CD2 3.82Å; V41-L66 HydrophobicContact CG2-CD2 3.62Å; M64-L66 HydrophobicContact CG-CD1 4.38Å; M64-L66 HydrophobicContact CG-CG 4.29Å; M64-L66 HydrophobicContact SD-CD1 4.19Å; M64-L66 HydrophobicContact SD-CD2 4.43Å; M64-L66 HydrophobicContact SD-CG 4.36Å; L66-L78 HydrophobicContact CB-CB 3.98Å; L66-L78 HydrophobicContact CB-CD1 4.21Å; L66-L78 PolarHBondContact N-O 2.82Å; L66-L78 PolarHBondContact O-N 2.9Å; L66-A80 HydrophobicContact CD1-CB 4.04Å; L66-F113 HydrophobicContact CD1-CE2 3.76Å; L66-F113 HydrophobicContact CD1-CZ 3.58Å; L66-V391 HydrophobicContact CD2-CG1 3.96Å; L66-M397 HydrophobicContact CD1-SD 4.04Å; L66-M397 HydrophobicContact CD2-SD 4.47Å
67G98.5Very high92.7Very high1 Ų138 Ų381%0.0120%0.196CC..EExtended strand (participates in β ladder)trans-123.8170.517300000110.8S38S38-G67 WeakPolarHBondContact CA-O 3.48Å; S38-G67 VanDerWaalsContact CB-O 3.27Å; S38-G67 WeakPolarHBondContact CB-O 3.46Å; S38-G67 PolarHBondContact OG-N 2.79Å; S38-G67 PolarHBondContact OG-O 2.82Å; S38-G67 VanDerWaalsContact OG-O 3.08Å
68T98.1Very high94Very high7 Ų737.6 Ų37.64%0.04319%0.194CC..  trans-110.9150163.963.70000110W36 P37 N75 H76 L78 E124 V125W36-T68 HydrophobicContact CB-CG2 4.28Å; P37-T68 CarbonylContact O-C 3.54Å; P37-T68 WeakPolarHBondContact O-CA 3.36Å; T68-N75 VanDerWaalsContact C-OD1 3.26Å; T68-N75 PolarHBondContact O-OD1 3.47Å; T68-N75 WeakPolarHBondContact OG1-CA 3.2Å; T68-N75 WeakPolarHBondContact OG1-CB 3.41Å; T68-N75 PolarHBondContact OG1-OD1 2.83Å; T68-H76 HydrophobicContact CG2-CB 4.19Å; T68-H76 PolarHBondContact N-O 3.11Å; T68-H76 VanDerWaalsContact N-O 3.15Å; T68-H76 PolarHBondContact OG1-N 2.85Å; T68-L78 HydrophobicContact CG2-CD1 3.92Å; T68-L78 HydrophobicContact CG2-CD2 4.49Å; T68-L78 HydrophobicContact CG2-CG 4.3Å; T68-E124 WeakPolarHBondContact O-CA 3.43Å; T68-E124 WeakPolarHBondContact O-CB 3.43Å; T68-V125 PolarHBondContact O-N 3.39Å
69H97.3Very high94.9Very high80 Ų8036.1 Ų36.137%0.3718%0.184SC..  trans-127.493.9166.3178.7-162.6000108.4P37 L39 E124P37-H69 PolarHBondContact O-N 2.85Å; L39-H69 HydrophobicContact CD1-CB 4.09Å; L39-H69 HydrophobicContact CG-CB 3.93Å; H69-E124 HydrophobicContact CB-CB 4.18Å
70T94.8Very high95.5Very high5 Ų534.2 Ų34.23%0.03118%0.176CC..  trans-108.4150.3-177.672.30000110.8W36 E73 N75W36-T70 HydrophobicContact CB-CG2 4.04Å; W36-T70 HydrophobicContact CD2-CG2 3.56Å; W36-T70 HydrophobicContact CE3-CG2 4.14Å; W36-T70 HydrophobicContact CG-CG2 3.46Å; W36-T70 VanDerWaalsContact CG-CG2 3.46Å; T70-E73 HydrophobicContact CG2-CB 4.26Å; T70-E73 PolarHBondContact OG1-O 2.98Å; T70-N75 PolarHBondContact N-OD1 3.04Å; T70-N75 VanDerWaalsContact N-OD1 3.09Å; T70-N75 PolarHBondContact OG1-ND2 2.84Å; T70-N75 VanDerWaalsContact OG1-ND2 3.1Å; T70-N75 PolarHBondContact OG1-OD1 2.95Å
71S87.7Confident95.9Very high109 Ų10932.1 Ų32.176%0.76217%0.168SC*.SBendtrans-71.7-54.9177.7-49.60000113.1
72D86.7Confident95.9Very high167 Ų16731.2 Ų31.289%0.89316%0.163SC*.SBendtrans-133.83.6-175.3-65.6-51.1000112.9
73E93.1Very high95.7Very high111 Ų11133.1 Ų33.152%0.51917%0.171SC..SBendtrans-88.9169.9179.7-66.3-161.5-175.700112.2W36 T70 N75W36-E73 HydrophobicContact CZ2-CG 4.04Å; W36-E73 WeakPolarHBondContact CZ2-OE1 3.43Å; W36-E73 VanDerWaalsContact CZ2-OE2 3.32Å; W36-E73 WeakPolarHBondContact CZ2-OE2 3.42Å; W36-E73 PolarHBondContact NE1-OE2 3.06Å; T70-E73 HydrophobicContact CG2-CB 4.26Å; T70-E73 PolarHBondContact OG1-O 2.98Å; E73-N75 PolarHBondContact O-N 3.08Å
74Q95Very high95.2Very high54 Ų5430.3 Ų30.325%0.25216%0.161SC..PPolyproline II helixtrans-67.6121.8173.2178.958.254.400109.3H76 H121 N163Q74-H76 PolarHBondContact O-CE1 3.04Å; Q74-H76 PolarHBondContact O-ND1 3.43Å; Q74-H121 PolarHBondContact NE2-O 3.29Å; Q74-N163 HydrophobicContact CG-CB 3.88Å; Q74-N163 PolarHBondContact OE1-O 3.48Å
75N97.1Very high94.3Very high10 Ų1032 Ų325%0.05317%0.171CC..PPolyproline II helixtrans-80.4153.8173.2-80.9-72.4000112T68 T70 E73 H121 G123 E124T68-N75 VanDerWaalsContact C-OD1 3.26Å; T68-N75 PolarHBondContact O-OD1 3.47Å; T68-N75 WeakPolarHBondContact OG1-CA 3.2Å; T68-N75 WeakPolarHBondContact OG1-CB 3.41Å; T68-N75 PolarHBondContact OG1-OD1 2.83Å; T70-N75 PolarHBondContact N-OD1 3.04Å; T70-N75 VanDerWaalsContact N-OD1 3.09Å; T70-N75 PolarHBondContact OG1-ND2 2.84Å; T70-N75 VanDerWaalsContact OG1-ND2 3.1Å; T70-N75 PolarHBondContact OG1-OD1 2.95Å; E73-N75 PolarHBondContact O-N 3.08Å; N75-H121 PolarHBondContact O-N 3.11Å; N75-G123 VanDerWaalsContact CB-C 3.48Å; N75-G123 WeakPolarHBondContact CB-O 3.28Å; N75-E124 PolarHBondContact ND2-N 2.63Å
76H97.7Very high93.1Very high26 Ų2633.1 Ų33.112%0.1218%0.178CC..EExtended strand (participates in β ladder)trans-138.7141.7-176.1-56.687.2000112.3T68 Q74 L78 I119T68-H76 HydrophobicContact CG2-CB 4.19Å; T68-H76 PolarHBondContact N-O 3.11Å; T68-H76 VanDerWaalsContact N-O 3.15Å; T68-H76 PolarHBondContact OG1-N 2.85Å; Q74-H76 PolarHBondContact O-CE1 3.04Å; Q74-H76 PolarHBondContact O-ND1 3.43Å; H76-L78 HydrophobicContact CB-CD2 3.64Å; H76-L78 HydrophobicContact CB-CG 4.42Å; H76-I119 CarbonylContact C-O 3.58Å; H76-I119 WeakPolarHBondContact CA-O 3.46Å
77L98.3Very high91.3Very high1 Ų137.1 Ų37.11%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-81.8130.1156.7172.864.8000108.1I65 I119 A128 I138 T140 F150I65-L77 HydrophobicContact CG2-CD1 3.7Å; L77-I119 HydrophobicContact CB-CB 4.3Å; L77-I119 HydrophobicContact CD2-CD1 4.35Å; L77-I119 PolarHBondContact N-O 3.34Å; L77-I119 PolarHBondContact O-N 2.92Å; L77-A128 HydrophobicContact CD1-CB 3.87Å; L77-I138 HydrophobicContact CD1-CG2 4.24Å; L77-I138 HydrophobicContact CD2-CB 4.28Å; L77-I138 HydrophobicContact CD2-CD1 4.45Å; L77-I138 HydrophobicContact CD2-CG2 4.07Å; L77-T140 HydrophobicContact CD1-CG2 3.92Å; L77-T140 HydrophobicContact CD2-CG2 3.92Å; L77-T140 HydrophobicContact CG-CG2 4.4Å; L77-F150 HydrophobicContact CD2-CB 3.95Å; L77-F150 HydrophobicContact CD2-CD2 3.73Å; L77-F150 HydrophobicContact CD2-CE2 4.43Å; L77-F150 HydrophobicContact CD2-CG 3.93Å
78L98.3Very high89.1Confident15 Ų1544.7 Ų44.78%0.07926%0.259CS..EExtended strand (participates in β ladder)trans-117.7137.3-172-53.5179.6000110.6I65 L66 T68 H76 V115 I117 R118I65-L78 WeakPolarHBondContact CA-O 3.48Å; L66-L78 HydrophobicContact CB-CB 3.98Å; L66-L78 HydrophobicContact CB-CD1 4.21Å; L66-L78 PolarHBondContact N-O 2.82Å; L66-L78 PolarHBondContact O-N 2.9Å; T68-L78 HydrophobicContact CG2-CD1 3.92Å; T68-L78 HydrophobicContact CG2-CD2 4.49Å; T68-L78 HydrophobicContact CG2-CG 4.3Å; H76-L78 HydrophobicContact CB-CD2 3.64Å; H76-L78 HydrophobicContact CB-CG 4.42Å; L78-V115 HydrophobicContact CB-CG1 4.48Å; L78-V115 HydrophobicContact CD2-CG1 4.06Å; L78-I117 WeakPolarHBondContact CA-O 3.42Å; L78-R118 HydrophobicContact CD2-CB 4.33Å; L78-R118 HydrophobicContact CD2-CG 3.7Å
79V98Very high87Confident2 Ų247.7 Ų47.71%0.01227%0.273CS..EExtended strand (participates in β ladder)trans-112.6118.1159.9-175.40000107L44 R63 M64 E116 I117 I138 Y152L44-V79 HydrophobicContact CD1-CG1 3.91Å; R63-V79 HydrophobicContact CB-CG1 4.36Å; M64-V79 WeakPolarHBondContact O-CA 3.17Å; V79-E116 PolarHBondContact O-N 3.11Å; V79-I117 HydrophobicContact CB-CB 4.05Å; V79-I117 HydrophobicContact CB-CD1 4.45Å; V79-I117 HydrophobicContact CB-CG1 4.47Å; V79-I117 HydrophobicContact CG2-CB 4.35Å; V79-I117 PolarHBondContact N-O 3.43Å; V79-I117 PolarHBondContact O-N 2.97Å; V79-I117 VanDerWaalsContact O-N 3.07Å; V79-I138 HydrophobicContact CG2-CD1 4.3Å; V79-Y152 HydrophobicContact CG2-CD1 4.09Å; V79-Y152 HydrophobicContact CG2-CG 4.04Å
80A97.2Very high84.4Confident0 Ų048 Ų480%028%0.281CS..EExtended strand (participates in β ladder)trans-117.8150.1-179.100000110.5R63 M64 L66 F113 E114 V115R63-A80 CarbonylContact C-O 3.58Å; R63-A80 VanDerWaalsContact CA-O 3.23Å; R63-A80 WeakPolarHBondContact CA-O 3.35Å; M64-A80 HydrophobicContact CG-CB 4.26Å; M64-A80 PolarHBondContact N-O 2.89Å; M64-A80 PolarHBondContact O-N 3.24Å; L66-A80 HydrophobicContact CD1-CB 4.04Å; A80-F113 HydrophobicContact CB-CD2 4.28Å; A80-F113 HydrophobicContact CB-CE1 4.32Å; A80-F113 HydrophobicContact CB-CE2 3.4Å; A80-F113 HydrophobicContact CB-CZ 3.43Å; A80-F113 VanDerWaalsContact CB-CZ 3.43Å; A80-E114 CarbonylContact C-O 3.58Å; A80-E114 WeakPolarHBondContact CA-O 3.2Å; A80-E114 WeakPolarHBondContact CB-O 3.44Å; A80-V115 HydrophobicContact CB-CG2 4.46Å
81S95.3Very high81.9Confident5 Ų552.9 Ų52.94%0.03531%0.307CS..EExtended strand (participates in β ladder)trans-110.5146.1173.258.60000112.3Q62 F113 E114 E116Q62-S81 CarbonylContact O-C 3.49Å; Q62-S81 VanDerWaalsContact O-CA 3.22Å; Q62-S81 WeakPolarHBondContact O-CA 3.17Å; S81-F113 WeakPolarHBondContact O-CA 3.38Å; S81-E114 PolarHBondContact N-O 2.61Å; S81-E114 PolarHBondContact O-N 3.26Å; S81-E116 WeakPolarHBondContact CB-OE1 3.36Å; S81-E116 PolarHBondContact OG-OE1 2.88Å
82V93.2Very high79.7Confident1 Ų152 Ų521%0.00630%0.297CS..EExtended strand (participates in β ladder)trans-122.6130.6177.3-178.90000109.4I30 W43 Q62 M64 L84 K112 F113 V399I30-V82 HydrophobicContact CD1-CG1 4.16Å; W43-V82 HydrophobicContact CH2-CB 4.18Å; W43-V82 HydrophobicContact CH2-CG1 4.5Å; W43-V82 HydrophobicContact CH2-CG2 4.37Å; W43-V82 HydrophobicContact CZ3-CB 4.37Å; Q62-V82 PolarHBondContact N-O 3.12Å; Q62-V82 PolarHBondContact O-N 3.03Å; M64-V82 HydrophobicContact CE-CB 4.35Å; M64-V82 HydrophobicContact CE-CG2 3.42Å; M64-V82 VanDerWaalsContact CE-CG2 3.42Å; M64-V82 HydrophobicContact SD-CG2 4.13Å; V82-L84 HydrophobicContact CG1-CD2 3.68Å; V82-L84 HydrophobicContact CG1-CG 4.25Å; V82-K112 CarbonylContact C-O 3.51Å; V82-K112 VanDerWaalsContact CA-O 3.22Å; V82-K112 WeakPolarHBondContact CA-O 3.27Å; V82-F113 HydrophobicContact CG2-CD2 3.85Å; V82-V399 HydrophobicContact CG1-CG2 4.49Å; V82-V399 HydrophobicContact CG2-CG2 4.45Å
83K91Very high77.5Confident41 Ų4147.6 Ų47.618%0.17827%0.273CS..EExtended strand (participates in β ladder)trans-88.5112.9171.9-59.3179.7-174.1153.10109.2Y59 L61 I109 N111 K112Y59-K83 HydrophobicContact CD2-CB 3.78Å; Y59-K83 HydrophobicContact CD2-CD 4.11Å; Y59-K83 HydrophobicContact CD2-CG 3.74Å; Y59-K83 HydrophobicContact CE2-CB 4.25Å; Y59-K83 HydrophobicContact CE2-CD 3.79Å; Y59-K83 HydrophobicContact CE2-CG 3.68Å; Y59-K83 HydrophobicContact CG-CB 4.3Å; L61-K83 HydrophobicContact CD1-CG 3.88Å; K83-I109 HydrophobicContact CB-CG2 4.3Å; K83-I109 HydrophobicContact CD-CG2 4.1Å; K83-N111 WeakPolarHBondContact CD-O 3.37Å; K83-N111 WeakPolarHBondContact CE-O 3.36Å; K83-N111 PolarHBondContact NZ-O 3.07Å; K83-K112 PolarHBondContact N-O 3.3Å
84L87Confident74.9Confident2 Ų243.6 Ų43.61%0.0126%0.256CS..EExtended strand (participates in β ladder)trans-102135.6179.5-59.9176.4000110.1I30 W43 Y59 K60 Q62 V82 E384 M387 V399I30-L84 HydrophobicContact CD1-CD2 4.13Å; W43-L84 HydrophobicContact CH2-CD1 4.43Å; Y59-L84 CarbonylContact C-O 3.58Å; Y59-L84 WeakPolarHBondContact CA-O 3.35Å; Y59-L84 WeakPolarHBondContact CB-O 3.37Å; K60-L84 HydrophobicContact CB-CB 4.45Å; K60-L84 PolarHBondContact N-O 3Å; K60-L84 PolarHBondContact O-N 3.17Å; Q62-L84 HydrophobicContact CB-CD1 4.33Å; Q62-L84 HydrophobicContact CG-CD1 4.23Å; V82-L84 HydrophobicContact CG1-CD2 3.68Å; V82-L84 HydrophobicContact CG1-CG 4.25Å; L84-E384 HydrophobicContact CD1-CG 4.33Å; L84-M387 HydrophobicContact CD1-CE 4.12Å; L84-M387 HydrophobicContact CD1-SD 3.58Å; L84-M387 VanDerWaalsContact CD1-SD 3.58Å; L84-M387 HydrophobicContact CD2-CE 4Å; L84-M387 HydrophobicContact CD2-SD 3.68Å; L84-M387 HydrophobicContact CG-SD 4.27Å; L84-V399 HydrophobicContact CD2-CG1 4.08Å
85P78.7Confident72Confident34 Ų3443.8 Ų43.822%0.22127%0.266CS..EExtended strand (participates in β ladder)trans-63.5144.4174.628.1-32.7000110.3I28I28-P85 HydrophobicContact CD1-CG 3.77Å; I28-P85 HydrophobicContact CG1-CG 4.21Å
86N74.2Confident68.9Low25 Ų2550.1 Ų50.113%0.13429%0.293CS..PPolyproline II helixtrans-74.2133.8169.6-69.50.6000108.7S58 Y59 K60 D88 E89S58-N86 WeakPolarHBondContact CB-ND2 3.46Å; S58-N86 PolarHBondContact OG-ND2 2.88Å; S58-N86 VanDerWaalsContact OG-ND2 3.11Å; Y59-N86 VanDerWaalsContact C-OD1 3.27Å; Y59-N86 WeakPolarHBondContact CA-OD1 3.35Å; K60-N86 WeakPolarHBondContact CG-OD1 3.31Å; K60-N86 PolarHBondContact N-OD1 2.75Å; K60-N86 VanDerWaalsContact N-OD1 3.15Å; N86-D88 PolarHBondContact O-N 3.11Å; N86-E89 PolarHBondContact O-N 2.79Å
87G60.1Low66.1Low83 Ų8349.7 Ų49.786%0.85629%0.293SS*.THydrogen-bonded Turntrans-59.2-0.7-173.400000117.1
88D52.6Low63.1Low161 Ų16151.7 Ų51.786%0.86131%0.305SS*.THydrogen-bonded Turntrans-86-2.1177.7-67.7-29.4000113.7N86N86-D88 PolarHBondContact O-N 3.11Å
89E53.4Low60Low70 Ų7059.5 Ų59.533%0.32734%0.342SS..SBendtrans-87128.4179.4-71.5-158.1-178.700113.1L57 N86 L91L57-E89 WeakPolarHBondContact CD2-OE1 3.35Å; L57-E89 WeakPolarHBondContact CD2-OE2 3.29Å; N86-E89 PolarHBondContact O-N 2.79Å; E89-L91 PolarHBondContact O-N 3.14Å
90P43Very low57Low85 Ų8568.8 Ų68.855%0.55238%0.382SS*.  trans-67.1127.5-177.125.5-32.3000111.6T92 N93P90-T92 PolarHBondContact O-N 3.01Å; P90-T92 PolarHBondContact O-OG1 2.83Å; P90-N93 PolarHBondContact O-N 2.89Å; P90-N93 VanDerWaalsContact O-N 3.15Å
91L43.1Very low54.3Low109 Ų10970.5 Ų70.557%0.57139%0.39SS*.THydrogen-bonded Turntrans-35-27.6174.4-90.2142.5000115.6E89 N93 L94 A95E89-L91 PolarHBondContact O-N 3.14Å; L91-N93 PolarHBondContact O-N 2.91Å; L91-L94 VanDerWaalsContact O-CB 3.3Å; L91-L94 WeakPolarHBondContact O-CB 3.3Å; L91-L94 PolarHBondContact O-N 2.89Å; L91-A95 PolarHBondContact O-N 2.9Å
92T39.8Very low51.3Low91 Ų9178.8 Ų78.856%0.55843%0.428SS*.Hα-helixtrans-49.7-26.217436.60000116.1P90P90-T92 PolarHBondContact O-N 3.01Å; P90-T92 PolarHBondContact O-OG1 2.83Å
93N41.1Very low48.4Very low73 Ų7387.5 Ų87.539%0.3947%0.466SS..Hα-helixtrans-78.8-28.3174.9-79.4-18000113P90 L91 S97P90-N93 PolarHBondContact O-N 2.89Å; P90-N93 VanDerWaalsContact O-N 3.15Å; L91-N93 PolarHBondContact O-N 2.91Å; N93-S97 PolarHBondContact O-N 2.83Å
94L39.4Very low45.6Very low28 Ų2887.4 Ų87.415%0.14748%0.477CS..Hα-helixtrans-66-50.6175.8-14388.9000109.7D27 L91 K96 S97 V98 F106D27-L94 WeakPolarHBondContact O-CD2 3.26Å; L91-L94 VanDerWaalsContact O-CB 3.3Å; L91-L94 WeakPolarHBondContact O-CB 3.3Å; L91-L94 PolarHBondContact O-N 2.89Å; L94-K96 PolarHBondContact O-N 2.94Å; L94-S97 WeakPolarHBondContact O-CB 3.26Å; L94-S97 PolarHBondContact O-N 3.15Å; L94-S97 PolarHBondContact O-OG 3.39Å; L94-V98 VanDerWaalsContact O-CG2 3.3Å; L94-V98 WeakPolarHBondContact O-CG2 3.25Å; L94-V98 PolarHBondContact O-N 2.91Å; L94-F106 WeakPolarHBondContact CD1-O 3.41Å; L94-F106 HydrophobicContact CD2-CD1 4.08Å; L94-F106 HydrophobicContact CG-CD1 4.05Å; L94-F106 WeakPolarHBondContact CG-O 3.38Å
95A32.6Very low43Very low57 Ų5791.3 Ų91.347%0.47150%0.498SS..Hα-helixtrans-59.4-39.2-179.600000113.7L91 S97 V98 E99L91-A95 PolarHBondContact O-N 2.9Å; A95-S97 VanDerWaalsContact C-N 3.32Å; A95-S97 PolarHBondContact O-N 3.24Å; A95-V98 WeakPolarHBondContact O-CB 3.39Å; A95-V98 PolarHBondContact O-N 2.86Å; A95-E99 PolarHBondContact O-N 2.87Å
96K33.4Very low41.2Very low143 Ų14390.4 Ų90.462%0.62249%0.491SS*.Hα-helixtrans-70.9-25.7175.8-77.5180-179.1169.90113.6L94 V98L94-K96 PolarHBondContact O-N 2.94Å; K96-V98 VanDerWaalsContact C-N 3.34Å
97S37.5Very low39.6Very low17 Ų1790 Ų9012%0.11949%0.49CS..Hα-helixtrans-68.2-38.1173.3790000110.5N93 L94 A95 E99 K100 M101 F106N93-S97 PolarHBondContact O-N 2.83Å; L94-S97 WeakPolarHBondContact O-CB 3.26Å; L94-S97 PolarHBondContact O-N 3.15Å; L94-S97 PolarHBondContact O-OG 3.39Å; A95-S97 VanDerWaalsContact C-N 3.32Å; A95-S97 PolarHBondContact O-N 3.24Å; S97-E99 PolarHBondContact O-N 3.44Å; S97-K100 PolarHBondContact O-N 2.81Å; S97-M101 WeakPolarHBondContact O-CE 3.3Å; S97-M101 VanDerWaalsContact O-CG 3.28Å; S97-M101 WeakPolarHBondContact O-CG 3.24Å; S97-M101 WeakPolarHBondContact OG-CE 3.27Å; S97-F106 VanDerWaalsContact OG-CA 3.28Å; S97-F106 WeakPolarHBondContact OG-CA 3.5Å; S97-F106 PolarHBondContact OG-O 3.23Å; S97-F106 VanDerWaalsContact OG-O 3.08Å
98V36.5Very low38.8Very low44 Ų4489 Ų8927%0.26747%0.47SS..Hα-helixtrans-60.8-44.7179.7-166.90000112.8P23 L94 A95 K96 K100 M101 F106P23-V98 HydrophobicContact CG-CG1 4.11Å; P23-V98 HydrophobicContact CG-CG2 4.07Å; L94-V98 VanDerWaalsContact O-CG2 3.3Å; L94-V98 WeakPolarHBondContact O-CG2 3.25Å; L94-V98 PolarHBondContact O-N 2.91Å; A95-V98 WeakPolarHBondContact O-CB 3.39Å; A95-V98 PolarHBondContact O-N 2.86Å; K96-V98 VanDerWaalsContact C-N 3.34Å; V98-K100 PolarHBondContact O-N 2.78Å; V98-M101 PolarHBondContact O-N 2.98Å; V98-F106 HydrophobicContact CB-CE1 4.37Å; V98-F106 HydrophobicContact CB-CZ 4.24Å; V98-F106 HydrophobicContact CG1-CE1 4.46Å; V98-F106 HydrophobicContact CG1-CZ 3.91Å; V98-F106 HydrophobicContact CG2-CD1 3.72Å; V98-F106 HydrophobicContact CG2-CE1 3.12Å; V98-F106 HydrophobicContact CG2-CE2 4.21Å; V98-F106 HydrophobicContact CG2-CG 4.48Å; V98-F106 HydrophobicContact CG2-CZ 3.4Å
99E32.3Very low38.5Very low179 Ų17981.8 Ų81.884%0.83643%0.431SS*.Hα-helixtrans-67.5-22-178.8-74.4-170.5154.900113.9A95 S97A95-E99 PolarHBondContact O-N 2.87Å; S97-E99 PolarHBondContact O-N 3.44Å
100K35.7Very low38.3Very low196 Ų19681.3 Ų81.385%0.85244%0.439SS*.THydrogen-bonded Turntrans-94-1.1-178.5-87-173.7174.9-179.30114.7S97 V98S97-K100 PolarHBondContact O-N 2.81Å; V98-K100 PolarHBondContact O-N 2.78Å
101M40.8Very low39.1Very low36 Ų3683.2 Ų83.218%0.17745%0.445CS..  trans-101.9104.5-159.2-96.3-166.5-8700115.8S97 V98 N105 F106S97-M101 WeakPolarHBondContact O-CE 3.3Å; S97-M101 VanDerWaalsContact O-CG 3.28Å; S97-M101 WeakPolarHBondContact O-CG 3.24Å; S97-M101 WeakPolarHBondContact OG-CE 3.27Å; V98-M101 PolarHBondContact O-N 2.98Å; M101-N105 WeakPolarHBondContact CE-O 3.3Å; M101-N105 VanDerWaalsContact SD-CA 3.57Å; M101-N105 HydrophobicContact SD-CB 4.48Å; M101-N105 PolarHBondContact SD-N 3.35Å; M101-F106 VanDerWaalsContact CE-CA 3.5Å; M101-F106 HydrophobicContact CE-CB 4.22Å; M101-F106 HydrophobicContact CE-CD2 3.56Å; M101-F106 HydrophobicContact CE-CE2 4.05Å; M101-F106 HydrophobicContact CE-CG 3.87Å; M101-F106 HydrophobicContact SD-CD2 4.24Å
102E32.2Very low40.8Very low179 Ų17978.7 Ų78.784%0.83642%0.42SS*.SBendtrans-80.1-14.8151.5-80.5-172.2151.300112.9
103F31.5Very low43.2Very low184 Ų18475.4 Ų75.481%0.80740%0.398SS*.SBendtrans-149.3115.7178.4-81.1-90.7000112.8N105F103-N105 PolarHBondContact O-N 3.04Å
104G32.4Very low45.7Very low40 Ų4077.1 Ų77.141%0.41240%0.404SS..SBendtrans63.1-25.5142.600000124.5F106G104-F106 PolarHBondContact O-N 2.92Å
105N32.8Very low48.4Very low84 Ų8477.7 Ų77.745%0.44941%0.408SS..  trans-101.386.5-169.6-85-13.4000116.4M101 F103 S107M101-N105 WeakPolarHBondContact CE-O 3.3Å; M101-N105 VanDerWaalsContact SD-CA 3.57Å; M101-N105 HydrophobicContact SD-CB 4.48Å; M101-N105 PolarHBondContact SD-N 3.35Å; F103-N105 PolarHBondContact O-N 3.04Å; N105-S107 PolarHBondContact O-N 2.89Å
106F40.4Very low51.4Low15 Ų1577.5 Ų77.57%0.06640%0.398CS..SBendtrans-67.96.4173.7-103.3-101.5000115.6A22 P23 L29 L94 S97 V98 M101 G104A22-F106 HydrophobicContact CB-CZ 4.26Å; P23-F106 HydrophobicContact CG-CE1 4.32Å; P23-F106 HydrophobicContact CG-CZ 4.44Å; L29-F106 WeakPolarHBondContact O-CB 3.46Å; L94-F106 WeakPolarHBondContact CD1-O 3.41Å; L94-F106 HydrophobicContact CD2-CD1 4.08Å; L94-F106 HydrophobicContact CG-CD1 4.05Å; L94-F106 WeakPolarHBondContact CG-O 3.38Å; S97-F106 VanDerWaalsContact OG-CA 3.28Å; S97-F106 WeakPolarHBondContact OG-CA 3.5Å; S97-F106 PolarHBondContact OG-O 3.23Å; S97-F106 VanDerWaalsContact OG-O 3.08Å; V98-F106 HydrophobicContact CB-CE1 4.37Å; V98-F106 HydrophobicContact CB-CZ 4.24Å; V98-F106 HydrophobicContact CG1-CE1 4.46Å; V98-F106 HydrophobicContact CG1-CZ 3.91Å; V98-F106 HydrophobicContact CG2-CD1 3.72Å; V98-F106 HydrophobicContact CG2-CE1 3.12Å; V98-F106 HydrophobicContact CG2-CE2 4.21Å; V98-F106 HydrophobicContact CG2-CG 4.48Å; V98-F106 HydrophobicContact CG2-CZ 3.4Å; M101-F106 VanDerWaalsContact CE-CA 3.5Å; M101-F106 HydrophobicContact CE-CB 4.22Å; M101-F106 HydrophobicContact CE-CD2 3.56Å; M101-F106 HydrophobicContact CE-CE2 4.05Å; M101-F106 HydrophobicContact CE-CG 3.87Å; M101-F106 HydrophobicContact SD-CD2 4.24Å; G104-F106 PolarHBondContact O-N 2.92Å
107S41.3Very low54.4Low17 Ų1771.8 Ų71.812%0.11937%0.374CS..SBendtrans-152.6159.2160.898.70000111.3N105 I109 K112N105-S107 PolarHBondContact O-N 2.89Å; S107-I109 PolarHBondContact O-N 3.49Å; S107-K112 VanDerWaalsContact N-NZ 3.1Å; S107-K112 WeakPolarHBondContact OG-CE 3.4Å; S107-K112 PolarHBondContact OG-NZ 2.87Å
108S42.6Very low57.2Low60 Ų6074.9 Ų74.942%0.4238%0.383SS..SBendtrans-63.7-4.3-175.140.60000115.9A110S108-A110 PolarHBondContact O-N 2.83Å
109I47.5Very low60.1Low10 Ų1073 Ų735%0.05137%0.371CS..  trans-77.5108.5179.3-55.7170.9000108.5L57 K83 S107 K112L57-I109 HydrophobicContact CD1-CG1 4.37Å; K83-I109 HydrophobicContact CB-CG2 4.3Å; K83-I109 HydrophobicContact CD-CG2 4.1Å; S107-I109 PolarHBondContact O-N 3.49Å; I109-K112 HydrophobicContact CB-CG 4.08Å; I109-K112 HydrophobicContact CG2-CG 4.11Å; I109-K112 VanDerWaalsContact O-CG 3.28Å; I109-K112 WeakPolarHBondContact O-CG 3.34Å
110A49.1Very low63.2Low60 Ų6065 Ų6550%0.49633%0.334SS..SBendtrans-68.9143.5168.600000110.2S108S108-A110 PolarHBondContact O-N 2.83Å
111N58.2Low66.1Low125 Ų12555.7 Ų55.767%0.66829%0.294SS*.  trans5564.4-179.5-58.4-11.4000113.1K83 F113K83-N111 WeakPolarHBondContact CD-O 3.37Å; K83-N111 WeakPolarHBondContact CE-O 3.36Å; K83-N111 PolarHBondContact NZ-O 3.07Å; N111-F113 VanDerWaalsContact C-N 3.31Å
112K80.4Confident68.7Low15 Ų1557.7 Ų57.77%0.06530%0.303CS..  trans-72.5-23177.3-63.4-173.3-178.8-177.10113.7I30 V82 K83 S107 I109I30-K112 HydrophobicContact CD1-CD 3.91Å; I30-K112 HydrophobicContact CG1-CD 3.87Å; I30-K112 HydrophobicContact CG2-CB 4.29Å; I30-K112 HydrophobicContact CG2-CD 3.92Å; V82-K112 CarbonylContact C-O 3.51Å; V82-K112 VanDerWaalsContact CA-O 3.22Å; V82-K112 WeakPolarHBondContact CA-O 3.27Å; K83-K112 PolarHBondContact N-O 3.3Å; S107-K112 VanDerWaalsContact N-NZ 3.1Å; S107-K112 WeakPolarHBondContact OG-CE 3.4Å; S107-K112 PolarHBondContact OG-NZ 2.87Å; I109-K112 HydrophobicContact CB-CG 4.08Å; I109-K112 HydrophobicContact CG2-CG 4.11Å; I109-K112 VanDerWaalsContact O-CG 3.28Å; I109-K112 WeakPolarHBondContact O-CG 3.34Å
113F90.6Very high71.7Confident21 Ų2150.4 Ų50.49%0.09228%0.276CS..EExtended strand (participates in β ladder)trans-126.3133.6-176.4177.5-92.2000109.3H32 L34 M64 L66 A80 S81 V82 N111 V115 M397H32-F113 AromaticContact CD2-CD1 3.71Å; H32-F113 AromaticContact CD2-CG 3.87Å; H32-F113 AromaticContact CE1-CD1 3.47Å; H32-F113 VanDerWaalsContact CE1-CD1 3.47Å; H32-F113 WeakPolarHBondContact CE1-CD1 3.22Å; H32-F113 AromaticContact CE1-CE1 3.86Å; H32-F113 AromaticContact CG-CD1 3.9Å; H32-F113 AromaticContact ND1-CD1 3.74Å; H32-F113 AromaticContact NE2-CD1 3.44Å; H32-F113 WeakPolarHBondContact NE2-CD1 3.41Å; L34-F113 HydrophobicContact CD2-CE1 3.81Å; L34-F113 HydrophobicContact CD2-CE2 4.47Å; L34-F113 HydrophobicContact CD2-CZ 3.63Å; M64-F113 HydrophobicContact SD-CE2 4.27Å; L66-F113 HydrophobicContact CD1-CE2 3.76Å; L66-F113 HydrophobicContact CD1-CZ 3.58Å; A80-F113 HydrophobicContact CB-CD2 4.28Å; A80-F113 HydrophobicContact CB-CE1 4.32Å; A80-F113 HydrophobicContact CB-CE2 3.4Å; A80-F113 HydrophobicContact CB-CZ 3.43Å; A80-F113 VanDerWaalsContact CB-CZ 3.43Å; S81-F113 WeakPolarHBondContact O-CA 3.38Å; V82-F113 HydrophobicContact CG2-CD2 3.85Å; N111-F113 VanDerWaalsContact C-N 3.31Å; F113-V115 HydrophobicContact CE1-CG2 3.8Å; F113-V115 HydrophobicContact CZ-CG2 4.18Å; F113-M397 HydrophobicContact CD2-CE 3.24Å; F113-M397 HydrophobicContact CD2-SD 4.06Å; F113-M397 HydrophobicContact CE2-CE 3.42Å; F113-M397 VanDerWaalsContact CE2-CE 3.42Å; F113-M397 HydrophobicContact CE2-SD 3.59Å; F113-M397 VanDerWaalsContact CE2-SD 3.59Å; F113-M397 HydrophobicContact CG-CE 4.01Å; F113-M397 HydrophobicContact CZ-CE 4.32Å; F113-M397 HydrophobicContact CZ-SD 4.33Å
114E93.5Very high74.9Confident110 Ų11043.6 Ų43.651%0.51425%0.246SC..EExtended strand (participates in β ladder)trans-142136.2176.7-175168.6-179.600109.9A80 S81 E116A80-E114 CarbonylContact C-O 3.58Å; A80-E114 WeakPolarHBondContact CA-O 3.2Å; A80-E114 WeakPolarHBondContact CB-O 3.44Å; S81-E114 PolarHBondContact N-O 2.61Å; S81-E114 PolarHBondContact O-N 3.26Å; E114-E116 PolarHBondContact O-N 3.46Å
115V95Very high78Confident39 Ų3941.7 Ų41.724%0.23623%0.227CC..EExtended strand (participates in β ladder)trans-86108.9171.8-179.60000108.2L78 A80 F113 R118L78-V115 HydrophobicContact CB-CG1 4.48Å; L78-V115 HydrophobicContact CD2-CG1 4.06Å; A80-V115 HydrophobicContact CB-CG2 4.46Å; F113-V115 HydrophobicContact CE1-CG2 3.8Å; F113-V115 HydrophobicContact CZ-CG2 4.18Å; V115-R118 HydrophobicContact CG1-CG 3.58Å
116E94.8Very high81.2Confident54 Ų5437.7 Ų37.725%0.25221%0.205SC..EExtended strand (participates in β ladder)trans-81.8-40.8-177.1-62.6-171.8168.400112R63 V79 S81 E114 A157R63-E116 WeakPolarHBondContact CD-OE2 3.47Å; R63-E116 IonicContact CZ-OE2 2.79Å; R63-E116 IonicContact NE-OE1 3.47Å; R63-E116 IonicContact NE-OE2 3.91Å; R63-E116 PolarHBondContact NE-OE2 3Å; R63-E116 IonicContact NH2-OE2 3.3Å; V79-E116 PolarHBondContact O-N 3.11Å; S81-E116 WeakPolarHBondContact CB-OE1 3.36Å; S81-E116 PolarHBondContact OG-OE1 2.88Å; E114-E116 PolarHBondContact O-N 3.46Å; E116-A157 WeakPolarHBondContact O-CB 3.36Å
117I96.7Very high83.9Confident22 Ų2237.8 Ų37.811%0.11321%0.205CC..EExtended strand (participates in β ladder)trans-131.9131.8-175.9-54.9174.6000109.4L78 V79 I119 Y152 A157L78-I117 WeakPolarHBondContact CA-O 3.42Å; V79-I117 HydrophobicContact CB-CB 4.05Å; V79-I117 HydrophobicContact CB-CD1 4.45Å; V79-I117 HydrophobicContact CB-CG1 4.47Å; V79-I117 HydrophobicContact CG2-CB 4.35Å; V79-I117 PolarHBondContact N-O 3.43Å; V79-I117 PolarHBondContact O-N 2.97Å; V79-I117 VanDerWaalsContact O-N 3.07Å; I117-I119 HydrophobicContact CG2-CD1 4.26Å; I117-I119 HydrophobicContact CG2-CG1 3.83Å; I117-Y152 HydrophobicContact CD1-CD2 3.36Å; I117-Y152 HydrophobicContact CD1-CE2 4Å; I117-Y152 HydrophobicContact CD1-CG 4.18Å; I117-A157 WeakPolarHBondContact CA-O 3.32Å
118R97Very high86.7Confident83 Ų8337 Ų3731%0.31320%0.2SC..EExtended strand (participates in β ladder)trans-121.2117.4171.5-70-173.6-180-158-6.1109.1E35 L78 V115 A157 P159E35-R118 IonicContact OE2-CZ 3.27Å; E35-R118 IonicContact OE2-NH1 2.91Å; E35-R118 PolarHBondContact OE2-NH1 2.95Å; E35-R118 VanDerWaalsContact OE2-NH1 3.16Å; E35-R118 IonicContact OE2-NH2 2.7Å; E35-R118 PolarHBondContact OE2-NH2 3.11Å; L78-R118 HydrophobicContact CD2-CB 4.33Å; L78-R118 HydrophobicContact CD2-CG 3.7Å; V115-R118 HydrophobicContact CG1-CG 3.58Å; R118-A157 PolarHBondContact N-O 2.76Å; R118-P159 HydrophobicContact CB-CG 4.3Å; R118-P159 WeakPolarHBondContact O-CD 3.16Å
119I97.3Very high89.4Confident4 Ų435.2 Ų35.22%0.02118%0.184CC..EExtended strand (participates in β ladder)trans-111.5126.9177.4-53.4179.1000108.4H76 L77 I117 H121 F150 H155H76-I119 CarbonylContact C-O 3.58Å; H76-I119 WeakPolarHBondContact CA-O 3.46Å; L77-I119 HydrophobicContact CB-CB 4.3Å; L77-I119 HydrophobicContact CD2-CD1 4.35Å; L77-I119 PolarHBondContact N-O 3.34Å; L77-I119 PolarHBondContact O-N 2.92Å; I117-I119 HydrophobicContact CG2-CD1 4.26Å; I117-I119 HydrophobicContact CG2-CG1 3.83Å; I119-H121 PolarHBondContact O-N 2.9Å; I119-F150 HydrophobicContact CG2-CD1 3.8Å; I119-F150 HydrophobicContact CG2-CE1 3.85Å; I119-H155 HydrophobicContact CD1-CB 3.93Å; I119-H155 HydrophobicContact CG1-CB 3.88Å
120N96.9Very high91.8Very high11 Ų1136.3 Ų36.36%0.05919%0.188CC..EExtended strand (participates in β ladder)trans-57.9132.2174.8-62.2-33.9000110.4P159 N163 E164 C165N120-P159 WeakPolarHBondContact OD1-CB 3.37Å; N120-N163 VanDerWaalsContact ND2-CA 3.33Å; N120-N163 WeakPolarHBondContact ND2-CA 3.39Å; N120-E164 WeakPolarHBondContact CB-O 3.45Å; N120-E164 PolarHBondContact ND2-O 3.07Å; N120-C165 PolarHBondContact O-SG 3.15Å
121H97.3Very high94.2Very high1 Ų134.2 Ų34.21%0.00517%0.168CC..  trans-122.8146.7-179.6-166.5-93.4000111.1Q74 N75 I119 G123 E124 V125 T140 F148 F150Q74-H121 PolarHBondContact NE2-O 3.29Å; N75-H121 PolarHBondContact O-N 3.11Å; I119-H121 PolarHBondContact O-N 2.9Å; H121-G123 PolarHBondContact ND1-O 2.75Å; H121-G123 PolarHBondContact O-N 3.15Å; H121-E124 PolarHBondContact CE1-O 3.15Å; H121-V125 HydrophobicContact CB-CG2 4.2Å; H121-T140 WeakPolarHBondContact NE2-CB 3.44Å; H121-T140 PolarHBondContact NE2-OG1 2.92Å; H121-F148 AromaticContact NE2-CD2 3.6Å; H121-F150 AromaticContact CD2-CE2 3.68Å; H121-F150 AromaticContact CD2-CZ 3.85Å
122E95.4Very high96Very high77 Ų7731 Ų3136%0.3616%0.155SC..SBendtrans-83.2101.7175.4-94.2165.6-149.200109.4F148 C165 R170E122-F148 HydrophobicContact CB-CE2 3.98Å; E122-F148 HydrophobicContact CB-CZ 3.97Å; E122-C165 HydrophobicContact CB-CB 4.16Å; E122-C165 HydrophobicContact CG-CB 3.55Å; E122-C165 WeakPolarHBondContact OE1-CB 3.27Å; E122-R170 VanDerWaalsContact CD-NH2 3.33Å; E122-R170 IonicContact OE1-CZ 3.71Å; E122-R170 IonicContact OE1-NH1 3.31Å; E122-R170 IonicContact OE1-NH2 3.74Å; E122-R170 PolarHBondContact OE1-NH2 2.79Å; E122-R170 IonicContact OE2-CZ 2.78Å; E122-R170 IonicContact OE2-NH1 3.16Å; E122-R170 PolarHBondContact OE2-NH1 3.3Å; E122-R170 IonicContact OE2-NH2 3.85Å; E122-R170 PolarHBondContact OE2-NH2 3.27Å
123G96Very high96.9Very high26 Ų2634.2 Ų34.227%0.26817%0.17SC..SBendtrans74.4-179.9-172.700000112.8N75 H121N75-G123 VanDerWaalsContact CB-C 3.48Å; N75-G123 WeakPolarHBondContact CB-O 3.28Å; H121-G123 PolarHBondContact ND1-O 2.75Å; H121-G123 PolarHBondContact O-N 3.15Å
124E97.7Very high97.2Very high41 Ų4135.2 Ų35.219%0.19218%0.179CC..  trans-61.8158.317763.3-84.2-16800112.4L39 T68 H69 N75 H121 N126 P143L39-E124 HydrophobicContact CD1-CG 4.25Å; T68-E124 WeakPolarHBondContact O-CA 3.43Å; T68-E124 WeakPolarHBondContact O-CB 3.43Å; H69-E124 HydrophobicContact CB-CB 4.18Å; N75-E124 PolarHBondContact ND2-N 2.63Å; H121-E124 PolarHBondContact CE1-O 3.15Å; E124-N126 WeakPolarHBondContact CG-OD1 3.41Å; E124-N126 PolarHBondContact O-N 3.44Å; E124-P143 HydrophobicContact CG-CG 4.36Å; E124-P143 VanDerWaalsContact O-CD 3.27Å; E124-P143 WeakPolarHBondContact O-CD 3.18Å; E124-P143 WeakPolarHBondContact OE1-CB 3.43Å; E124-P143 WeakPolarHBondContact OE2-CG 3.06Å
125V98.5Very high97.4Very high0 Ų031.8 Ų31.80%017%0.167CC..  trans-97.490.1-179.9-174.60000108.8T40 T68 H121 R127 A128 T140T40-V125 HydrophobicContact CG2-CG1 3.93Å; T68-V125 PolarHBondContact O-N 3.39Å; H121-V125 HydrophobicContact CB-CG2 4.2Å; V125-R127 VanDerWaalsContact C-N 3.29Å; V125-R127 PolarHBondContact O-N 3.32Å; V125-A128 HydrophobicContact CG1-CB 3.85Å; V125-T140 HydrophobicContact CG1-CG2 4.06Å
126N98.4Very high97.5Very high0 Ų031.7 Ų31.70%016%0.164CC..SBendtrans-58.6-41.3-178.1-69.62.6000112E124 K141 A142 E177 G178 Y179E124-N126 WeakPolarHBondContact CG-OD1 3.41Å; E124-N126 PolarHBondContact O-N 3.44Å; N126-K141 HydrophobicContact CB-CB 3.84Å; N126-K141 PolarHBondContact N-O 2.98Å; N126-A142 PolarHBondContact ND2-O 3.42Å; N126-E177 PolarHBondContact ND2-OE2 2.91Å; N126-G178 PolarHBondContact ND2-O 3.47Å; N126-Y179 HydrophobicContact CB-CD1 3.81Å; N126-Y179 HydrophobicContact CB-CE1 3.84Å
127R98.8Very high97.6Very high18 Ų1830.4 Ų30.47%0.06816%0.159CC..EExtended strand (participates in β ladder)trans-155.2139.1174.3-167.4157.3-66.7152.93.7110V125 R129 T140 K141 Y179 L181 D230V125-R127 VanDerWaalsContact C-N 3.29Å; V125-R127 PolarHBondContact O-N 3.32Å; R127-R129 HydrophobicContact CG-CG 4.23Å; R127-T140 CarbonylContact O-C 3.51Å; R127-T140 WeakPolarHBondContact O-CA 3.43Å; R127-K141 HydrophobicContact CB-CB 4.37Å; R127-K141 HydrophobicContact CB-CG 4.41Å; R127-K141 PolarHBondContact O-N 2.91Å; R127-Y179 VanDerWaalsContact CB-O 3.28Å; R127-Y179 WeakPolarHBondContact CB-O 3.33Å; R127-Y179 WeakPolarHBondContact CD-O 3.44Å; R127-Y179 PolarHBondContact NE-O 3.12Å; R127-Y179 VanDerWaalsContact NH1-C 3.35Å; R127-Y179 PolarHBondContact NH1-O 2.94Å; R127-L181 HydrophobicContact CB-CB 4.49Å; R127-L181 HydrophobicContact CG-CB 4.24Å; R127-D230 IonicContact NH1-OD1 3.43Å; R127-D230 PolarHBondContact NH1-OD1 3.46Å
128A98.9Very high97.7Very high0 Ų029.3 Ų29.30%015%0.154CC..EExtended strand (participates in β ladder)trans-127.4130.5173.700000110.3T40 I65 L77 V125 I138 A139 T140T40-A128 HydrophobicContact CG2-CB 3.87Å; T40-A128 PolarHBondContact OG1-N 3.04Å; T40-A128 PolarHBondContact OG1-O 2.9Å; I65-A128 HydrophobicContact CG2-CB 3.65Å; L77-A128 HydrophobicContact CD1-CB 3.87Å; V125-A128 HydrophobicContact CG1-CB 3.85Å; A128-I138 HydrophobicContact CB-CG2 4.12Å; A128-A139 CarbonylContact C-O 3.52Å; A128-A139 VanDerWaalsContact CA-O 3.32Å; A128-A139 WeakPolarHBondContact CA-O 3.26Å; A128-T140 HydrophobicContact CB-CG2 3.89Å
129R98.9Very high97.8Very high23 Ų2325.4 Ų25.49%0.08714%0.139CC..EExtended strand (participates in β ladder)trans-137.5132.2-179.7-62.5-65.5178.6-104.710.2112T40 Q42 R127 I138 A139 L181 W183 D377T40-R129 PolarHBondContact OG1-NH1 3.34Å; Q42-R129 VanDerWaalsContact OE1-CA 3.24Å; R127-R129 HydrophobicContact CG-CG 4.23Å; R129-I138 WeakPolarHBondContact O-CA 3.47Å; R129-A139 PolarHBondContact N-O 3.12Å; R129-A139 PolarHBondContact O-N 3.22Å; R129-L181 HydrophobicContact CB-CD2 4.15Å; R129-L181 HydrophobicContact CG-CB 4.45Å; R129-L181 HydrophobicContact CG-CD2 4.2Å; R129-L181 HydrophobicContact CG-CG 4.49Å; R129-W183 PolarHBondContact O-NE1 2.98Å; R129-D377 IonicContact CZ-OD2 3.97Å; R129-D377 IonicContact NH1-OD2 2.81Å; R129-D377 PolarHBondContact NH1-OD2 2.85Å; R129-D377 VanDerWaalsContact NH1-OD2 3.16Å; R129-D377 IonicContact NH2-OD1 3.51Å; R129-D377 PolarHBondContact NH2-OD1 2.84Å; R129-D377 IonicContact NH2-OD2 2.8Å; R129-D377 PolarHBondContact NH2-OD2 2.85Å
130F98.7Very high97.9Very high32 Ų3225.2 Ų25.214%0.1414%0.138CC..EExtended strand (participates in β ladder)trans-77.9151.117474.1-89.7000112.2Q42 W43 L44 P45 I65 P132 P135 I137 I138 W183Q42-F130 VanDerWaalsContact CD-CD1 3.44Å; Q42-F130 HydrophobicContact CG-CD1 4.2Å; Q42-F130 HydrophobicContact CG-CE1 4.12Å; W43-F130 VanDerWaalsContact O-CE1 3.28Å; W43-F130 WeakPolarHBondContact O-CE1 3.43Å; L44-F130 HydrophobicContact CD2-CB 3.9Å; L44-F130 HydrophobicContact CD2-CD1 3.97Å; L44-F130 HydrophobicContact CD2-CG 3.97Å; P45-F130 HydrophobicContact CG-CE2 3.94Å; P45-F130 HydrophobicContact CG-CZ 4.11Å; I65-F130 HydrophobicContact CD1-CB 3.81Å; I65-F130 HydrophobicContact CD1-CD1 4.09Å; I65-F130 HydrophobicContact CD1-CG 4.45Å; F130-P132 WeakPolarHBondContact O-CD 3.11Å; F130-P135 HydrophobicContact CD2-CB 3.78Å; F130-P135 HydrophobicContact CD2-CG 4.11Å; F130-P135 HydrophobicContact CE2-CB 4.29Å; F130-P135 HydrophobicContact CE2-CG 4.25Å; F130-P135 HydrophobicContact CG-CB 4.37Å; F130-I137 CarbonylContact C-O 3.49Å; F130-I137 VanDerWaalsContact CA-O 3.28Å; F130-I137 WeakPolarHBondContact CA-O 3.35Å; F130-I138 HydrophobicContact CB-CG1 4.42Å; F130-W183 VanDerWaalsContact C-CD1 3.4Å
131M98.5Very high98Very high17 Ų1724.7 Ų24.78%0.08414%0.135CC..EExtended strand (participates in β ladder)trans-77.9119.4172.3-176171.867.700110.1Q133 S134 I137 W183 G189M131-Q133 VanDerWaalsContact CG-OE1 3.24Å; M131-Q133 PolarHBondContact O-N 3.07Å; M131-Q133 VanDerWaalsContact O-N 3.09Å; M131-S134 CarbonylContact O-C 3.5Å; M131-S134 PolarHBondContact O-N 2.82Å; M131-I137 HydrophobicContact CB-CB 4.14Å; M131-I137 HydrophobicContact CB-CG2 4.42Å; M131-I137 HydrophobicContact CE-CB 4.06Å; M131-I137 HydrophobicContact CE-CG1 3.92Å; M131-I137 HydrophobicContact CE-CG2 4.42Å; M131-I137 PolarHBondContact N-O 3.11Å; M131-W183 HydrophobicContact CB-CD2 3.85Å; M131-W183 HydrophobicContact CB-CE3 4.14Å; M131-W183 HydrophobicContact CB-CG 4.27Å; M131-W183 HydrophobicContact CB-CH2 4.41Å; M131-W183 HydrophobicContact CB-CZ2 4.11Å; M131-W183 HydrophobicContact CB-CZ3 4.43Å; M131-W183 HydrophobicContact CG-CD2 4.02Å; M131-W183 HydrophobicContact CG-CE3 3.86Å; M131-W183 HydrophobicContact CG-CZ3 4.18Å; M131-W183 HydrophobicContact SD-CE3 4.08Å; M131-W183 HydrophobicContact SD-CH2 4.25Å; M131-W183 HydrophobicContact SD-CZ3 3.84Å; M131-G189 PolarHBondContact SD-N 3.05Å; M131-G189 VanDerWaalsContact SD-N 3.4Å
132P97.8Very high98Very high58 Ų5824.7 Ų24.738%0.37714%0.135SC..THydrogen-bonded Turntrans-53.5-36.3-174-30.536.9000115.1F130 W183 P185F130-P132 WeakPolarHBondContact O-CD 3.11Å; P132-W183 VanDerWaalsContact CD-CB 3.49Å; P132-W183 HydrophobicContact CG-CB 4.34Å; P132-P185 HydrophobicContact CG-CB 4.46Å
133Q97.6Very high98.1Very high82 Ų8223.4 Ų23.438%0.38313%0.134SC..THydrogen-bonded Turntrans-80.2-17.6-177.5-53.582.91.700113.3M131 N184 P185M131-Q133 VanDerWaalsContact CG-OE1 3.24Å; M131-Q133 PolarHBondContact O-N 3.07Å; M131-Q133 VanDerWaalsContact O-N 3.09Å; Q133-N184 PolarHBondContact NE2-O 2.95Å; Q133-P185 PolarHBondContact NE2-O 3.05Å
134S97.3Very high98.1Very high41 Ų4124.1 Ų24.129%0.28713%0.134SC..EExtended strand (participates in β ladder)trans-15184.7177.3-155.50000109.3M131 N136 I137M131-S134 CarbonylContact O-C 3.5Å; M131-S134 PolarHBondContact O-N 2.82Å; S134-N136 WeakPolarHBondContact CB-OD1 3.3Å; S134-N136 PolarHBondContact O-N 3.09Å; S134-N136 PolarHBondContact O-OD1 2.92Å; S134-N136 PolarHBondContact OG-OD1 3.34Å; S134-I137 WeakPolarHBondContact O-CB 3.4Å; S134-I137 PolarHBondContact O-N 3.24Å
135P97.6Very high98.1Very high39 Ų3923.7 Ų23.725%0.25314%0.138SC..EExtended strand (participates in β ladder)trans-62.4-12.1-170.7-25.835.2000115.9L44 P45 F130 I137L44-P135 HydrophobicContact CD2-CB 4.24Å; P45-P135 HydrophobicContact CG-CB 3.78Å; P45-P135 HydrophobicContact CG-CG 3.46Å; P45-P135 VanDerWaalsContact CG-CG 3.46Å; F130-P135 HydrophobicContact CD2-CB 3.78Å; F130-P135 HydrophobicContact CD2-CG 4.11Å; F130-P135 HydrophobicContact CE2-CB 4.29Å; F130-P135 HydrophobicContact CE2-CG 4.25Å; F130-P135 HydrophobicContact CG-CB 4.37Å; P135-I137 PolarHBondContact O-N 2.8Å
136N97.1Very high98Very high36 Ų3625.5 Ų25.519%0.19315%0.146CC..EExtended strand (participates in β ladder)trans-68.4-22.2170.663.3-55.4000113.9S134 D151 Y152 T153S134-N136 WeakPolarHBondContact CB-OD1 3.3Å; S134-N136 PolarHBondContact O-N 3.09Å; S134-N136 PolarHBondContact O-OD1 2.92Å; S134-N136 PolarHBondContact OG-OD1 3.34Å; N136-D151 PolarHBondContact ND2-OD1 3.45Å; N136-D151 PolarHBondContact ND2-OD2 2.9Å; N136-D151 WeakPolarHBondContact O-CA 3.47Å; N136-Y152 HydrophobicContact CB-CD1 4.47Å; N136-Y152 HydrophobicContact CB-CE1 4.11Å; N136-Y152 VanDerWaalsContact O-CD1 3.28Å; N136-Y152 WeakPolarHBondContact O-CD1 3.34Å; N136-Y152 PolarHBondContact O-N 2.82Å; N136-Y152 VanDerWaalsContact O-N 3.13Å; N136-T153 HydrophobicContact CB-CG2 3.81Å
137I98.2Very high98Very high27 Ų2725.5 Ų25.514%0.13815%0.146CC..EExtended strand (participates in β ladder)trans-89.7122.5178-53.2-56.6000109.2F130 M131 S134 P135 V149 F150 D151 W183F130-I137 CarbonylContact C-O 3.49Å; F130-I137 VanDerWaalsContact CA-O 3.28Å; F130-I137 WeakPolarHBondContact CA-O 3.35Å; M131-I137 HydrophobicContact CB-CB 4.14Å; M131-I137 HydrophobicContact CB-CG2 4.42Å; M131-I137 HydrophobicContact CE-CB 4.06Å; M131-I137 HydrophobicContact CE-CG1 3.92Å; M131-I137 HydrophobicContact CE-CG2 4.42Å; M131-I137 PolarHBondContact N-O 3.11Å; S134-I137 WeakPolarHBondContact O-CB 3.4Å; S134-I137 PolarHBondContact O-N 3.24Å; P135-I137 PolarHBondContact O-N 2.8Å; I137-V149 HydrophobicContact CG2-CG1 3.49Å; I137-V149 VanDerWaalsContact CG2-CG1 3.49Å; I137-F150 CarbonylContact C-O 3.59Å; I137-F150 VanDerWaalsContact CA-O 3.28Å; I137-F150 WeakPolarHBondContact CA-O 3.42Å; I137-D151 HydrophobicContact CD1-CB 3.55Å; I137-W183 HydrophobicContact CG2-CH2 4.42Å; I137-W183 HydrophobicContact CG2-CZ2 4.3Å
138I98.8Very high98Very high0 Ų024.6 Ų24.60%014%0.143CC..EExtended strand (participates in β ladder)trans-124.3123.8-177.9-56.1176.7000108.6I65 L77 V79 A128 R129 F130 T140 V149 F150 Y152I65-I138 HydrophobicContact CD1-CD1 3.85Å; I65-I138 HydrophobicContact CD1-CG1 4.04Å; I65-I138 HydrophobicContact CD1-CG2 4.27Å; I65-I138 HydrophobicContact CG1-CD1 3.97Å; I65-I138 HydrophobicContact CG2-CD1 4.12Å; I65-I138 HydrophobicContact CG2-CG2 4.18Å; L77-I138 HydrophobicContact CD1-CG2 4.24Å; L77-I138 HydrophobicContact CD2-CB 4.28Å; L77-I138 HydrophobicContact CD2-CD1 4.45Å; L77-I138 HydrophobicContact CD2-CG2 4.07Å; V79-I138 HydrophobicContact CG2-CD1 4.3Å; A128-I138 HydrophobicContact CB-CG2 4.12Å; R129-I138 WeakPolarHBondContact O-CA 3.47Å; F130-I138 HydrophobicContact CB-CG1 4.42Å; I138-T140 HydrophobicContact CG2-CG2 4.24Å; I138-V149 WeakPolarHBondContact O-CA 3.43Å; I138-F150 PolarHBondContact N-O 3.43Å; I138-F150 PolarHBondContact O-N 2.94Å; I138-Y152 HydrophobicContact CD1-CD1 3.71Å; I138-Y152 HydrophobicContact CD1-CE1 4.39Å; I138-Y152 HydrophobicContact CG1-CD1 4.27Å
139A98.8Very high98Very high0 Ų024.8 Ų24.80%014%0.144CC..EExtended strand (participates in β ladder)trans-90.6146.4167.200000110.4A128 R129 F148 L181 W183 L191A128-A139 CarbonylContact C-O 3.52Å; A128-A139 VanDerWaalsContact CA-O 3.32Å; A128-A139 WeakPolarHBondContact CA-O 3.26Å; R129-A139 PolarHBondContact N-O 3.12Å; R129-A139 PolarHBondContact O-N 3.22Å; A139-F148 CarbonylContact C-O 3.5Å; A139-F148 WeakPolarHBondContact CA-O 3.48Å; A139-L181 HydrophobicContact CB-CD1 4.37Å; A139-L181 HydrophobicContact CB-CD2 3.96Å; A139-L181 WeakPolarHBondContact O-CD2 3.35Å; A139-W183 HydrophobicContact CB-CZ2 3.51Å; A139-L191 HydrophobicContact CB-CD1 4.23Å; A139-L191 HydrophobicContact CB-CD2 3.52Å
140T98.9Very high98Very high0 Ų023.7 Ų23.70%014%0.14CC..EExtended strand (participates in β ladder)trans-133.3146.3176.665.20000113L77 H121 V125 R127 A128 I138 V147 F148 F150L77-T140 HydrophobicContact CD1-CG2 3.92Å; L77-T140 HydrophobicContact CD2-CG2 3.92Å; L77-T140 HydrophobicContact CG-CG2 4.4Å; H121-T140 WeakPolarHBondContact NE2-CB 3.44Å; H121-T140 PolarHBondContact NE2-OG1 2.92Å; V125-T140 HydrophobicContact CG1-CG2 4.06Å; R127-T140 CarbonylContact O-C 3.51Å; R127-T140 WeakPolarHBondContact O-CA 3.43Å; A128-T140 HydrophobicContact CB-CG2 3.89Å; I138-T140 HydrophobicContact CG2-CG2 4.24Å; T140-V147 VanDerWaalsContact O-CG1 3.29Å; T140-V147 WeakPolarHBondContact O-CG1 3.21Å; T140-F148 PolarHBondContact N-O 3.36Å; T140-F148 PolarHBondContact O-N 2.88Å; T140-F148 WeakPolarHBondContact OG1-CB 3.28Å; T140-F150 HydrophobicContact CG2-CD2 4.12Å; T140-F150 HydrophobicContact CG2-CE2 4.22Å; T140-F150 WeakPolarHBondContact OG1-CE2 3.39Å
141K98.7Very high97.9Very high1 Ų122.5 Ų22.50%0.00414%0.135CC..EExtended strand (participates in β ladder)trans-95.1149164.8-66.5-70.6-80.7-172.70110N126 R127 V147 G178 L181 S193 A194N126-K141 HydrophobicContact CB-CB 3.84Å; N126-K141 PolarHBondContact N-O 2.98Å; R127-K141 HydrophobicContact CB-CB 4.37Å; R127-K141 HydrophobicContact CB-CG 4.41Å; R127-K141 PolarHBondContact O-N 2.91Å; K141-V147 HydrophobicContact CD-CG1 4.42Å; K141-V147 HydrophobicContact CD-CG2 3.81Å; K141-G178 WeakPolarHBondContact CB-O 3.44Å; K141-G178 WeakPolarHBondContact CE-O 3.42Å; K141-L181 HydrophobicContact CD-CD1 4.23Å; K141-L181 HydrophobicContact CG-CB 4.2Å; K141-L181 HydrophobicContact CG-CD1 4.15Å; K141-L181 HydrophobicContact CG-CD2 4.31Å; K141-L181 HydrophobicContact CG-CG 4.46Å; K141-S193 WeakPolarHBondContact CD-OG 3.4Å; K141-S193 WeakPolarHBondContact CE-OG 3.49Å; K141-S193 PolarHBondContact NZ-OG 2.61Å; K141-A194 WeakPolarHBondContact CE-O 3.18Å; K141-A194 PolarHBondContact NZ-O 3.24Å
142A97.4Very high97.8Very high0 Ų023.8 Ų23.80%014%0.139CC..  trans-138166.6-174.600000109.4N126 S144 F148 E177N126-A142 PolarHBondContact ND2-O 3.42Å; A142-S144 PolarHBondContact O-N 2.79Å; A142-F148 HydrophobicContact CB-CD2 4.04Å; A142-F148 HydrophobicContact CB-CE2 3.56Å; A142-E177 WeakPolarHBondContact O-CB 3.42Å
143P96.8Very high97.7Very high51 Ų5125.2 Ų25.233%0.33115%0.147SC..SBendtrans-7345.5169.634.8-41.1000111.8E124 E177E124-P143 HydrophobicContact CG-CG 4.36Å; E124-P143 VanDerWaalsContact O-CD 3.27Å; E124-P143 WeakPolarHBondContact O-CD 3.18Å; E124-P143 WeakPolarHBondContact OE1-CB 3.43Å; E124-P143 WeakPolarHBondContact OE2-CG 3.06Å; P143-E177 WeakPolarHBondContact CA-OE2 3.2Å
144S96.7Very high97.5Very high41 Ų4128.1 Ų28.129%0.28716%0.158SC..SBendtrans-147.6167.4179.185.70000109.5A142 E146 E177A142-S144 PolarHBondContact O-N 2.79Å; S144-E146 PolarHBondContact O-N 3.05Å; S144-E146 PolarHBondContact OG-N 3Å; S144-E177 WeakPolarHBondContact O-CA 3.22Å
145A97.9Very high97.4Very high31 Ų3127.8 Ų27.826%0.25615%0.152SC..SBendtrans-71-15.517600000114.1H174 K176A145-H174 WeakPolarHBondContact CB-O 3.23Å; A145-K176 WeakPolarHBondContact CA-O 3.32Å
146E97Very high97.2Very high38 Ų3828.8 Ų28.818%0.17816%0.159CC..PPolyproline II helixtrans-84.7143.8-177.9-58.2-168.7153.200110.9S144 F148 R170 L171 R172 F214S144-E146 PolarHBondContact O-N 3.05Å; S144-E146 PolarHBondContact OG-N 3Å; E146-F148 HydrophobicContact CB-CE1 3.88Å; E146-F148 HydrophobicContact CB-CZ 4.08Å; E146-R170 IonicContact OE2-CZ 3.28Å; E146-R170 IonicContact OE2-NH1 2.77Å; E146-R170 PolarHBondContact OE2-NH1 3.23Å; E146-L171 WeakPolarHBondContact CA-O 3.35Å; E146-R172 IonicContact OE1-NE 3.8Å; E146-F214 WeakPolarHBondContact OE1-CE1 3.41Å
147V98.6Very high96.9Very high0 Ų029.7 Ų29.70%017%0.171CC..EExtended strand (participates in β ladder)trans-102.9133.5165.1-176.40000107.3T140 K141 L171 L181 L191 W203T140-V147 VanDerWaalsContact O-CG1 3.29Å; T140-V147 WeakPolarHBondContact O-CG1 3.21Å; K141-V147 HydrophobicContact CD-CG1 4.42Å; K141-V147 HydrophobicContact CD-CG2 3.81Å; V147-L171 HydrophobicContact CB-CB 4.07Å; V147-L171 HydrophobicContact CB-CD1 4.21Å; V147-L171 HydrophobicContact CB-CG 4.36Å; V147-L171 HydrophobicContact CG1-CD1 4.15Å; V147-L171 PolarHBondContact N-O 3.38Å; V147-L171 WeakPolarHBondContact O-CB 3.46Å; V147-L171 WeakPolarHBondContact O-CG 3.47Å; V147-L171 PolarHBondContact O-N 3.15Å; V147-L181 HydrophobicContact CG1-CD1 3.93Å; V147-L191 HydrophobicContact CG1-CD2 4.19Å; V147-W203 HydrophobicContact CG2-CH2 3.81Å; V147-W203 HydrophobicContact CG2-CZ2 4.48Å; V147-W203 HydrophobicContact CG2-CZ3 4.27Å
148F98.3Very high96.6Very high0 Ų036.3 Ų36.30%020%0.199CC..EExtended strand (participates in β ladder)trans-102.4147.9-178.2-57-60000111.1H121 E122 A139 T140 A142 E146 F150 P167 R170H121-F148 AromaticContact NE2-CD2 3.6Å; E122-F148 HydrophobicContact CB-CE2 3.98Å; E122-F148 HydrophobicContact CB-CZ 3.97Å; A139-F148 CarbonylContact C-O 3.5Å; A139-F148 WeakPolarHBondContact CA-O 3.48Å; T140-F148 PolarHBondContact N-O 3.36Å; T140-F148 PolarHBondContact O-N 2.88Å; T140-F148 WeakPolarHBondContact OG1-CB 3.28Å; A142-F148 HydrophobicContact CB-CD2 4.04Å; A142-F148 HydrophobicContact CB-CE2 3.56Å; E146-F148 HydrophobicContact CB-CE1 3.88Å; E146-F148 HydrophobicContact CB-CZ 4.08Å; F148-F150 HydrophobicContact CB-CD2 4.17Å; F148-F150 HydrophobicContact CB-CE2 3.41Å; F148-F150 VanDerWaalsContact CB-CE2 3.41Å; F148-F150 HydrophobicContact CB-CZ 3.92Å; F148-F150 HydrophobicContact CG-CE2 4.27Å; F148-F150 HydrophobicContact CG-CZ 4.43Å; F148-P167 HydrophobicContact CB-CB 4.03Å; F148-P167 HydrophobicContact CD1-CB 4.14Å; F148-P167 HydrophobicContact CD1-CG 3.78Å; F148-P167 HydrophobicContact CE1-CG 4.41Å; F148-P167 HydrophobicContact CG-CB 4.42Å; F148-P167 HydrophobicContact CG-CG 4.47Å; F148-R170 HydrophobicContact CD1-CG 3.98Å; F148-R170 HydrophobicContact CE1-CG 4.05Å
149V98.3Very high96Very high4 Ų438 Ų382%0.02421%0.21CC..EExtended strand (participates in β ladder)trans-122.7124.2171.2-174.60000108.9I137 I138 Q168 L169 L171 V205I137-V149 HydrophobicContact CG2-CG1 3.49Å; I137-V149 VanDerWaalsContact CG2-CG1 3.49Å; I138-V149 WeakPolarHBondContact O-CA 3.43Å; V149-Q168 PolarHBondContact O-N 3.39Å; V149-L169 HydrophobicContact CB-CB 4Å; V149-L169 HydrophobicContact CG2-CB 4.18Å; V149-L169 PolarHBondContact N-O 2.75Å; V149-L169 PolarHBondContact O-N 3Å; V149-L171 HydrophobicContact CG2-CD1 3.78Å; V149-L171 HydrophobicContact CG2-CD2 4.06Å; V149-L171 HydrophobicContact CG2-CG 3.96Å; V149-V205 HydrophobicContact CG2-CG1 4.24Å
150F98Very high95Very high0 Ų043.2 Ų43.20%024%0.238CC..EExtended strand (participates in β ladder)trans-113.5145.9179.2-63.2-86.1000111.2L77 I119 H121 I137 I138 T140 F148 H155 P167 Q168L77-F150 HydrophobicContact CD2-CB 3.95Å; L77-F150 HydrophobicContact CD2-CD2 3.73Å; L77-F150 HydrophobicContact CD2-CE2 4.43Å; L77-F150 HydrophobicContact CD2-CG 3.93Å; I119-F150 HydrophobicContact CG2-CD1 3.8Å; I119-F150 HydrophobicContact CG2-CE1 3.85Å; H121-F150 AromaticContact CD2-CE2 3.68Å; H121-F150 AromaticContact CD2-CZ 3.85Å; I137-F150 CarbonylContact C-O 3.59Å; I137-F150 VanDerWaalsContact CA-O 3.28Å; I137-F150 WeakPolarHBondContact CA-O 3.42Å; I138-F150 PolarHBondContact N-O 3.43Å; I138-F150 PolarHBondContact O-N 2.94Å; T140-F150 HydrophobicContact CG2-CD2 4.12Å; T140-F150 HydrophobicContact CG2-CE2 4.22Å; T140-F150 WeakPolarHBondContact OG1-CE2 3.39Å; F148-F150 HydrophobicContact CB-CD2 4.17Å; F148-F150 HydrophobicContact CB-CE2 3.41Å; F148-F150 VanDerWaalsContact CB-CE2 3.41Å; F148-F150 HydrophobicContact CB-CZ 3.92Å; F148-F150 HydrophobicContact CG-CE2 4.27Å; F148-F150 HydrophobicContact CG-CZ 4.43Å; F150-H155 AromaticContact CD1-NE2 3.94Å; F150-P167 HydrophobicContact CD1-CB 4.16Å; F150-P167 HydrophobicContact CE1-CB 3.7Å; F150-P167 HydrophobicContact CE2-CB 4.36Å; F150-P167 HydrophobicContact CZ-CB 3.82Å; F150-Q168 VanDerWaalsContact C-OE1 3.3Å
151D97Very high94.3Very high6 Ų648.6 Ų48.63%0.03227%0.272CS..EExtended strand (participates in β ladder)trans-113.898.4163.9-179.4-11.4000107.3N136 I137 T153 K154 H155 Q168N136-D151 PolarHBondContact ND2-OD1 3.45Å; N136-D151 PolarHBondContact ND2-OD2 2.9Å; N136-D151 WeakPolarHBondContact O-CA 3.47Å; I137-D151 HydrophobicContact CD1-CB 3.55Å; D151-T153 PolarHBondContact O-N 2.97Å; D151-T153 PolarHBondContact OD1-N 3.37Å; D151-T153 PolarHBondContact OD1-OG1 2.8Å; D151-K154 HydrophobicContact CB-CB 4.4Å; D151-K154 HydrophobicContact CB-CD 4.04Å; D151-K154 HydrophobicContact CB-CG 4.2Å; D151-K154 WeakPolarHBondContact O-CB 3.48Å; D151-K154 PolarHBondContact O-N 3.5Å; D151-K154 WeakPolarHBondContact OD2-CD 3.38Å; D151-K154 WeakPolarHBondContact OD2-CE 3.31Å; D151-K154 IonicContact OD2-NZ 3.32Å; D151-K154 PolarHBondContact OD2-NZ 2.83Å; D151-H155 PolarHBondContact O-CD2 3.24Å; D151-Q168 HydrophobicContact CB-CG 4.16Å
152Y96.4Very high93.5Very high44 Ų4452.9 Ų52.917%0.17330%0.3CS..G310 helixtrans-62.8-20.3-168.770.3-109.5000113.1L44 V79 I117 N136 I138 K154 H155L44-Y152 HydrophobicContact CD1-CE1 4.18Å; V79-Y152 HydrophobicContact CG2-CD1 4.09Å; V79-Y152 HydrophobicContact CG2-CG 4.04Å; I117-Y152 HydrophobicContact CD1-CD2 3.36Å; I117-Y152 HydrophobicContact CD1-CE2 4Å; I117-Y152 HydrophobicContact CD1-CG 4.18Å; N136-Y152 HydrophobicContact CB-CD1 4.47Å; N136-Y152 HydrophobicContact CB-CE1 4.11Å; N136-Y152 VanDerWaalsContact O-CD1 3.28Å; N136-Y152 WeakPolarHBondContact O-CD1 3.34Å; N136-Y152 PolarHBondContact O-N 2.82Å; N136-Y152 VanDerWaalsContact O-N 3.13Å; I138-Y152 HydrophobicContact CD1-CD1 3.71Å; I138-Y152 HydrophobicContact CD1-CE1 4.39Å; I138-Y152 HydrophobicContact CG1-CD1 4.27Å; Y152-K154 PolarHBondContact O-N 3.01Å; Y152-H155 PolarHBondContact O-N 2.95Å
153T95.4Very high93Very high89 Ų8957 Ų5755%0.54632%0.322SS..G310 helixtrans-72.5-17.2176.970.10000113.1N136 D151N136-T153 HydrophobicContact CB-CG2 3.81Å; D151-T153 PolarHBondContact O-N 2.97Å; D151-T153 PolarHBondContact OD1-N 3.37Å; D151-T153 PolarHBondContact OD1-OG1 2.8Å
154K94.8Very high92.7Very high143 Ų14359.5 Ų59.562%0.62233%0.33SS*.G310 helixtrans-94.83.6177-65-178.3179.4129.20113D151 Y152 Q168D151-K154 HydrophobicContact CB-CB 4.4Å; D151-K154 HydrophobicContact CB-CD 4.04Å; D151-K154 HydrophobicContact CB-CG 4.2Å; D151-K154 WeakPolarHBondContact O-CB 3.48Å; D151-K154 PolarHBondContact O-N 3.5Å; D151-K154 WeakPolarHBondContact OD2-CD 3.38Å; D151-K154 WeakPolarHBondContact OD2-CE 3.31Å; D151-K154 IonicContact OD2-NZ 3.32Å; D151-K154 PolarHBondContact OD2-NZ 2.83Å; Y152-K154 PolarHBondContact O-N 3.01Å; K154-Q168 HydrophobicContact CD-CG 4.46Å
155H94.1Very high92.6Very high34 Ų3457.9 Ų57.916%0.15732%0.318CS..SBendtrans-110147.6175.6-71.4-95.7000110.7I119 F150 D151 Y152 R166 Q168I119-H155 HydrophobicContact CD1-CB 3.93Å; I119-H155 HydrophobicContact CG1-CB 3.88Å; F150-H155 AromaticContact CD1-NE2 3.94Å; D151-H155 PolarHBondContact O-CD2 3.24Å; Y152-H155 PolarHBondContact O-N 2.95Å; H155-R166 PolarHBondContact CE1-O 3.27Å; H155-R166 PolarHBondContact NE2-O 2.63Å; H155-Q168 PolarHBondContact NE2-NE2 3.16Å; H155-Q168 PolarHBondContact NE2-OE1 3Å
156P93.1Very high92.4Very high60 Ų6063.5 Ų63.539%0.3933%0.333SS..  trans-65151.4170.430.1-35.1000110.2K158P156-K158 WeakPolarHBondContact CB-O 3.24Å; P156-K158 VanDerWaalsContact CG-O 3.31Å; P156-K158 WeakPolarHBondContact CG-O 3.39Å; P156-K158 PolarHBondContact O-N 3.41Å
157A92.3Very high92.3Very high55 Ų5562 Ų6246%0.45533%0.326SS..SBendtrans-58.6-34.7178.200000112.9E116 I117 R118E116-A157 WeakPolarHBondContact O-CB 3.36Å; I117-A157 WeakPolarHBondContact CA-O 3.32Å; R118-A157 PolarHBondContact N-O 2.76Å
158K90.6Very high92.2Very high166 Ų16664.7 Ų64.772%0.72234%0.339SS*.SBendtrans-115137.1172.3-65.5-177.3-179.4-178.60108.8P156 D160P156-K158 WeakPolarHBondContact CB-O 3.24Å; P156-K158 VanDerWaalsContact CG-O 3.31Å; P156-K158 WeakPolarHBondContact CG-O 3.39Å; P156-K158 PolarHBondContact O-N 3.41Å; K158-D160 PolarHBondContact O-N 3.28Å
159P85.8Confident92.1Very high35 Ų3565.7 Ų65.723%0.22734%0.344CS..PPolyproline II helixtrans-67.4133.2-178.125.7-32000110R118 N120R118-P159 HydrophobicContact CB-CG 4.3Å; R118-P159 WeakPolarHBondContact O-CD 3.16Å; N120-P159 WeakPolarHBondContact OD1-CB 3.37Å
160D78.4Confident92.1Very high110 Ų11067 Ų6759%0.58835%0.349SS*.PPolyproline II helixtrans-81.6139.1173.5-68.5-42000109.9K158 P162K158-D160 PolarHBondContact O-N 3.28Å; D160-P162 CarbonylContact O-C 3.55Å
161P83.6Confident92.1Very high112 Ų11267 Ų6773%0.72735%0.349SS*.SBendtrans-62.3145.1166-19.431.4000111.1
162P83.1Confident92.1Very high91 Ų9171.1 Ų71.159%0.59136%0.364SS*.SBendcis-73.6154.5-232-34.5000111.3D160 E164D160-P162 CarbonylContact O-C 3.55Å; P162-E164 HydrophobicContact CG-CB 4.47Å; P162-E164 PolarHBondContact O-N 3.02Å
163N85.8Confident92.1Very high87 Ų8770 Ų7047%0.46537%0.366SS..  trans-65.846.4-179.9-67.7-9.7000113.8Q74 N120Q74-N163 HydrophobicContact CG-CB 3.88Å; Q74-N163 PolarHBondContact OE1-O 3.48Å; N120-N163 VanDerWaalsContact ND2-CA 3.33Å; N120-N163 WeakPolarHBondContact ND2-CA 3.39Å
164E91.7Very high92.2Very high103 Ų10366 Ų6648%0.48134%0.341SS..  trans-82.2132-176.9-173.1-177.6-159.100109.8N120 P162 R166N120-E164 WeakPolarHBondContact CB-O 3.45Å; N120-E164 PolarHBondContact ND2-O 3.07Å; P162-E164 HydrophobicContact CG-CB 4.47Å; P162-E164 PolarHBondContact O-N 3.02Å; E164-R166 HydrophobicContact CG-CG 4.19Å; E164-R166 IonicContact OE2-CZ 3.17Å; E164-R166 VanDerWaalsContact OE2-CZ 3.28Å; E164-R166 IonicContact OE2-NE 3.55Å; E164-R166 PolarHBondContact OE2-NE 3.48Å; E164-R166 IonicContact OE2-NH2 3.58Å; E164-R166 PolarHBondContact OE2-NH2 3.18Å
165C93.6Very high92.4Very high7 Ų766.6 Ų66.65%0.04735%0.346CS..  trans-77.6119.2172.8-176.90000109.9N120 E122 P167N120-C165 PolarHBondContact O-SG 3.15Å; E122-C165 HydrophobicContact CB-CB 4.16Å; E122-C165 HydrophobicContact CG-CB 3.55Å; E122-C165 WeakPolarHBondContact OE1-CB 3.27Å; C165-P167 VanDerWaalsContact C-CD 3.41Å; C165-P167 VanDerWaalsContact O-CD 3.31Å; C165-P167 WeakPolarHBondContact O-CD 3.26Å
166R94.4Very high92.6Very high149 Ų14970.2 Ų70.256%0.56236%0.361SS*.  trans-122.165.6-174.9-65.6-176.5179.2167.84.7112.3H155 E164H155-R166 PolarHBondContact CE1-O 3.27Å; H155-R166 PolarHBondContact NE2-O 2.63Å; E164-R166 HydrophobicContact CG-CG 4.19Å; E164-R166 IonicContact OE2-CZ 3.17Å; E164-R166 VanDerWaalsContact OE2-CZ 3.28Å; E164-R166 IonicContact OE2-NE 3.55Å; E164-R166 PolarHBondContact OE2-NE 3.48Å; E164-R166 IonicContact OE2-NH2 3.58Å; E164-R166 PolarHBondContact OE2-NH2 3.18Å
167P95.7Very high92.9Very high7 Ų770.1 Ų70.15%0.04536%0.355CS..  trans-67.8148178.931.7-36.4000111F148 F150 C165 L169 R170 N213F148-P167 HydrophobicContact CB-CB 4.03Å; F148-P167 HydrophobicContact CD1-CB 4.14Å; F148-P167 HydrophobicContact CD1-CG 3.78Å; F148-P167 HydrophobicContact CE1-CG 4.41Å; F148-P167 HydrophobicContact CG-CB 4.42Å; F148-P167 HydrophobicContact CG-CG 4.47Å; F150-P167 HydrophobicContact CD1-CB 4.16Å; F150-P167 HydrophobicContact CE1-CB 3.7Å; F150-P167 HydrophobicContact CE2-CB 4.36Å; F150-P167 HydrophobicContact CZ-CB 3.82Å; C165-P167 VanDerWaalsContact C-CD 3.41Å; C165-P167 VanDerWaalsContact O-CD 3.31Å; C165-P167 WeakPolarHBondContact O-CD 3.26Å; P167-L169 VanDerWaalsContact C-N 3.3Å; P167-R170 HydrophobicContact CG-CG 3.64Å; P167-N213 PolarHBondContact O-ND2 3.42Å
168Q95.3Very high93.1Very high57 Ų5767.5 Ų67.527%0.26633%0.334SS..SBendtrans-65.5-35.5173.6-79.668.330.800111.2V149 F150 D151 K154 H155 N213V149-Q168 PolarHBondContact O-N 3.39Å; F150-Q168 VanDerWaalsContact C-OE1 3.3Å; D151-Q168 HydrophobicContact CB-CG 4.16Å; K154-Q168 HydrophobicContact CD-CG 4.46Å; H155-Q168 PolarHBondContact NE2-NE2 3.16Å; H155-Q168 PolarHBondContact NE2-OE1 3Å; Q168-N213 WeakPolarHBondContact O-CB 3.46Å
169L97.2Very high93.5Very high21 Ų2163.5 Ų63.511%0.1132%0.315CS..EExtended strand (participates in β ladder)trans-136.7146.7171.6-58.4167.6000112V149 P167 L171 V205 P209 N213V149-L169 HydrophobicContact CB-CB 4Å; V149-L169 HydrophobicContact CG2-CB 4.18Å; V149-L169 PolarHBondContact N-O 2.75Å; V149-L169 PolarHBondContact O-N 3Å; P167-L169 VanDerWaalsContact C-N 3.3Å; L169-L171 HydrophobicContact CB-CD2 3.85Å; L169-L171 HydrophobicContact CD1-CD2 4.4Å; L169-V205 HydrophobicContact CD1-CB 3.76Å; L169-V205 HydrophobicContact CD1-CG1 4.42Å; L169-V205 WeakPolarHBondContact CD1-O 3.46Å; L169-P209 HydrophobicContact CD2-CB 4.48Å; L169-P209 HydrophobicContact CD2-CG 3.81Å; L169-N213 CarbonylContact C-O 3.56Å; L169-N213 WeakPolarHBondContact CA-O 3.45Å
170R97.5Very high94.1Very high31 Ų3161.9 Ų61.912%0.11730%0.304CS..EExtended strand (participates in β ladder)trans-114.8108.1169-68.1-178.1174.1-105.5-1.1108.5E122 E146 F148 P167 N213 F214 L215E122-R170 VanDerWaalsContact CD-NH2 3.33Å; E122-R170 IonicContact OE1-CZ 3.71Å; E122-R170 IonicContact OE1-NH1 3.31Å; E122-R170 IonicContact OE1-NH2 3.74Å; E122-R170 PolarHBondContact OE1-NH2 2.79Å; E122-R170 IonicContact OE2-CZ 2.78Å; E122-R170 IonicContact OE2-NH1 3.16Å; E122-R170 PolarHBondContact OE2-NH1 3.3Å; E122-R170 IonicContact OE2-NH2 3.85Å; E122-R170 PolarHBondContact OE2-NH2 3.27Å; E146-R170 IonicContact OE2-CZ 3.28Å; E146-R170 IonicContact OE2-NH1 2.77Å; E146-R170 PolarHBondContact OE2-NH1 3.23Å; F148-R170 HydrophobicContact CD1-CG 3.98Å; F148-R170 HydrophobicContact CE1-CG 4.05Å; P167-R170 HydrophobicContact CG-CG 3.64Å; R170-N213 PolarHBondContact N-O 3.2Å; R170-F214 HydrophobicContact CB-CD1 3.38Å; R170-F214 HydrophobicContact CB-CE1 3.43Å; R170-F214 VanDerWaalsContact CB-CE1 3.43Å; R170-F214 HydrophobicContact CB-CG 4.32Å; R170-F214 HydrophobicContact CB-CZ 4.37Å; R170-F214 VanDerWaalsContact CD-CZ 3.45Å; R170-F214 HydrophobicContact CG-CD1 4.33Å; R170-F214 HydrophobicContact CG-CE1 3.95Å; R170-F214 CarbonylContact O-C 3.51Å; R170-F214 VanDerWaalsContact O-CA 3.27Å; R170-F214 WeakPolarHBondContact O-CA 3.39Å; R170-L215 PolarHBondContact O-N 3.09Å
171L98.2Very high95.1Very high0 Ų057 Ų570%028%0.278CS..EExtended strand (participates in β ladder)trans-90.3125.5-176.1-40-178.2000109.5E146 V147 V149 L169 L191 W203 V205 L215E146-L171 WeakPolarHBondContact CA-O 3.35Å; V147-L171 HydrophobicContact CB-CB 4.07Å; V147-L171 HydrophobicContact CB-CD1 4.21Å; V147-L171 HydrophobicContact CB-CG 4.36Å; V147-L171 HydrophobicContact CG1-CD1 4.15Å; V147-L171 PolarHBondContact N-O 3.38Å; V147-L171 WeakPolarHBondContact O-CB 3.46Å; V147-L171 WeakPolarHBondContact O-CG 3.47Å; V147-L171 PolarHBondContact O-N 3.15Å; V149-L171 HydrophobicContact CG2-CD1 3.78Å; V149-L171 HydrophobicContact CG2-CD2 4.06Å; V149-L171 HydrophobicContact CG2-CG 3.96Å; L169-L171 HydrophobicContact CB-CD2 3.85Å; L169-L171 HydrophobicContact CD1-CD2 4.4Å; L171-L191 HydrophobicContact CD1-CD2 3.63Å; L171-W203 HydrophobicContact CB-CD2 3.92Å; L171-W203 HydrophobicContact CB-CG 4.07Å; L171-W203 HydrophobicContact CB-CZ2 4.05Å; L171-W203 HydrophobicContact CD1-CB 4.24Å; L171-W203 HydrophobicContact CD1-CD2 3.95Å; L171-W203 HydrophobicContact CD1-CE3 4.15Å; L171-W203 HydrophobicContact CD1-CG 4Å; L171-W203 HydrophobicContact CG-CG 4.45Å; L171-V205 HydrophobicContact CD1-CG1 4.15Å; L171-V205 HydrophobicContact CD2-CG1 4.28Å; L171-L215 CarbonylContact C-O 3.58Å; L171-L215 VanDerWaalsContact CA-O 3.32Å; L171-L215 WeakPolarHBondContact CA-O 3.45Å; L171-L215 HydrophobicContact CD2-CB 3.87Å; L171-L215 HydrophobicContact CD2-CD2 3.99Å
172R97.1Very high95.8Very high93 Ų9352.7 Ų52.735%0.35125%0.25SS..EExtended strand (participates in β ladder)trans-111.8147.6-178.1-68.7-179.7173.8164.30.8110.8E146 W203 F214 L215 D216 A217E146-R172 IonicContact OE1-NE 3.8Å; R172-W203 PolarHBondContact O-NE1 3.1Å; R172-F214 HydrophobicContact CG-CD1 4.1Å; R172-F214 VanDerWaalsContact CZ-CG 3.47Å; R172-L215 PolarHBondContact N-O 3.12Å; R172-D216 CarbonylContact O-C 3.55Å; R172-D216 WeakPolarHBondContact O-CA 3.2Å; R172-A217 PolarHBondContact O-N 2.88Å
173G96.5Very high96.6Very high20 Ų2049 Ų4921%0.20622%0.224CC..  trans165.5-46.1177.300000111
174H98.2Very high97.2Very high6 Ų644.8 Ų44.83%0.02820%0.202CC..  trans-71.1166.4176.4-66.8-61.9000113.1A145 S193 S195 D197 T199 C201 W203A145-H174 WeakPolarHBondContact CB-O 3.23Å; H174-S193 PolarHBondContact NE2-O 3.5Å; H174-S195 WeakPolarHBondContact CE1-CB 3.48Å; H174-S195 WeakPolarHBondContact ND1-CB 3.49Å; H174-D197 WeakPolarHBondContact CA-OD2 3.35Å; H174-D197 VanDerWaalsContact CB-OD2 3.23Å; H174-D197 WeakPolarHBondContact CB-OD2 3.15Å; H174-D197 IonicContact CG-OD2 3.2Å; H174-D197 IonicContact ND1-OD1 3.49Å; H174-D197 PolarHBondContact ND1-OD1 2.84Å; H174-D197 IonicContact ND1-OD2 3.38Å; H174-D197 PolarHBondContact ND1-OD2 3.18Å; H174-D197 VanDerWaalsContact ND1-OD2 3.17Å; H174-T199 PolarHBondContact CE1-O 3.22Å; H174-T199 PolarHBondContact CE1-OG1 2.85Å; H174-T199 PolarHBondContact ND1-OG1 3.4Å; H174-T199 VanDerWaalsContact ND1-OG1 3.08Å; H174-C201 VanDerWaalsContact CE1-SG 3.56Å; H174-W203 AromaticContact CD2-CH2 3.76Å; H174-W203 AromaticContact NE2-CH2 3.79Å
175Q98.1Very high97.5Very high155 Ų15542 Ų4272%0.72419%0.193SC*.SBendtrans-117.3-11.3175.1-57-56.2-53.800113D197Q175-D197 HydrophobicContact CB-CB 4.13Å; Q175-D197 PolarHBondContact N-OD2 2.89Å
176K98.5Very high97.7Very high109 Ų10945 Ų4547%0.47421%0.209SC..SBendtrans-141.2174.3177.9-65.9-175.9-173.8169.70110.3A145 S195 D196 D197A145-K176 WeakPolarHBondContact CA-O 3.32Å; K176-S195 PolarHBondContact O-OG 2.61Å; K176-D196 HydrophobicContact CB-CB 3.97Å; K176-D196 HydrophobicContact CD-CB 3.85Å; K176-D196 WeakPolarHBondContact CD-O 3.28Å; K176-D196 PolarHBondContact NZ-O 2.97Å; K176-D197 HydrophobicContact CB-CB 4.26Å; K176-D197 HydrophobicContact CG-CB 4.37Å
177E98.3Very high97.8Very high58 Ų5840.4 Ų40.427%0.27120%0.195SC..  trans-67.2-176.2173.570.2178129.400113N126 A142 P143 S144 S195 D196N126-E177 PolarHBondContact ND2-OE2 2.91Å; A142-E177 WeakPolarHBondContact O-CB 3.42Å; P143-E177 WeakPolarHBondContact CA-OE2 3.2Å; S144-E177 WeakPolarHBondContact O-CA 3.22Å; E177-S195 VanDerWaalsContact O-CA 3.31Å; E177-S195 WeakPolarHBondContact O-CA 3.49Å; E177-S195 VanDerWaalsContact O-CB 3.31Å; E177-S195 WeakPolarHBondContact O-CB 3.44Å; E177-S195 PolarHBondContact O-OG 2.91Å; E177-D196 PolarHBondContact O-N 3.36Å
178G98.3Very high97.8Very high0 Ų041.6 Ų41.60%021%0.209CC..  trans176.3-179170.500000111.7N126 K141N126-G178 PolarHBondContact ND2-O 3.47Å; K141-G178 WeakPolarHBondContact CB-O 3.44Å; K141-G178 WeakPolarHBondContact CE-O 3.42Å
179Y98.5Very high97.9Very high83 Ų8338.9 Ų38.933%0.32520%0.196SC..  trans-115.2-43.1-175.9-65.7-89.8000112.7N126 R127 L181N126-Y179 HydrophobicContact CB-CD1 3.81Å; N126-Y179 HydrophobicContact CB-CE1 3.84Å; R127-Y179 VanDerWaalsContact CB-O 3.28Å; R127-Y179 WeakPolarHBondContact CB-O 3.33Å; R127-Y179 WeakPolarHBondContact CD-O 3.44Å; R127-Y179 PolarHBondContact NE-O 3.12Å; R127-Y179 VanDerWaalsContact NH1-C 3.35Å; R127-Y179 PolarHBondContact NH1-O 2.94Å; Y179-L181 PolarHBondContact O-N 3.46Å
180G98.7Very high98Very high0 Ų041 Ų410%020%0.203CC..  trans-54.5128.6-178.200000114.2S193 A194 E229 D230G180-S193 VanDerWaalsContact O-CA 3.26Å; G180-S193 WeakPolarHBondContact O-CA 3.47Å; G180-S193 PolarHBondContact O-OG 3.03Å; G180-A194 PolarHBondContact O-N 3.3Å; G180-E229 WeakPolarHBondContact CA-O 3.21Å; G180-E229 PolarHBondContact N-O 3.35Å; G180-D230 WeakPolarHBondContact CA-OD1 3.22Å
181L98.8Very high98.1Very high7 Ų739.5 Ų39.54%0.03720%0.197CC..EExtended strand (participates in β ladder)trans-156120-177-166.270000110.3R127 R129 A139 K141 V147 Y179 L191 L192R127-L181 HydrophobicContact CB-CB 4.49Å; R127-L181 HydrophobicContact CG-CB 4.24Å; R129-L181 HydrophobicContact CB-CD2 4.15Å; R129-L181 HydrophobicContact CG-CB 4.45Å; R129-L181 HydrophobicContact CG-CD2 4.2Å; R129-L181 HydrophobicContact CG-CG 4.49Å; A139-L181 HydrophobicContact CB-CD1 4.37Å; A139-L181 HydrophobicContact CB-CD2 3.96Å; A139-L181 WeakPolarHBondContact O-CD2 3.35Å; K141-L181 HydrophobicContact CD-CD1 4.23Å; K141-L181 HydrophobicContact CG-CB 4.2Å; K141-L181 HydrophobicContact CG-CD1 4.15Å; K141-L181 HydrophobicContact CG-CD2 4.31Å; K141-L181 HydrophobicContact CG-CG 4.46Å; V147-L181 HydrophobicContact CG1-CD1 3.93Å; Y179-L181 PolarHBondContact O-N 3.46Å; L181-L191 HydrophobicContact CD1-CD1 3.75Å; L181-L191 HydrophobicContact CD1-CD2 4.14Å; L181-L191 HydrophobicContact CD1-CG 4.16Å; L181-L191 HydrophobicContact CG-CD1 4.06Å; L181-L192 WeakPolarHBondContact CA-O 3.08Å
182S98.9Very high98.1Very high22 Ų2239.5 Ų39.515%0.15420%0.197CC..EExtended strand (participates in β ladder)trans-146.3122.4-177.3-1750000112.8L192 V231 W233S182-L192 PolarHBondContact N-O 3.29Å; S182-L192 PolarHBondContact O-N 3.47Å; S182-V231 WeakPolarHBondContact CB-O 3.47Å; S182-W233 PolarHBondContact O-NE1 2.89Å; S182-W233 PolarHBondContact OG-N 3.19Å; S182-W233 VanDerWaalsContact OG-N 3.12Å
183W98.8Very high98.2Very high13 Ų1335.1 Ų35.15%0.04918%0.181CC..EExtended strand (participates in β ladder)trans-81.1140.7170.2-71.3102.9000110.9R129 F130 M131 P132 I137 A139 P185 L191 V205R129-W183 PolarHBondContact O-NE1 2.98Å; F130-W183 VanDerWaalsContact C-CD1 3.4Å; M131-W183 HydrophobicContact CB-CD2 3.85Å; M131-W183 HydrophobicContact CB-CE3 4.14Å; M131-W183 HydrophobicContact CB-CG 4.27Å; M131-W183 HydrophobicContact CB-CH2 4.41Å; M131-W183 HydrophobicContact CB-CZ2 4.11Å; M131-W183 HydrophobicContact CB-CZ3 4.43Å; M131-W183 HydrophobicContact CG-CD2 4.02Å; M131-W183 HydrophobicContact CG-CE3 3.86Å; M131-W183 HydrophobicContact CG-CZ3 4.18Å; M131-W183 HydrophobicContact SD-CE3 4.08Å; M131-W183 HydrophobicContact SD-CH2 4.25Å; M131-W183 HydrophobicContact SD-CZ3 3.84Å; P132-W183 VanDerWaalsContact CD-CB 3.49Å; P132-W183 HydrophobicContact CG-CB 4.34Å; I137-W183 HydrophobicContact CG2-CH2 4.42Å; I137-W183 HydrophobicContact CG2-CZ2 4.3Å; A139-W183 HydrophobicContact CB-CZ2 3.51Å; W183-P185 WeakPolarHBondContact O-CD 2.92Å; W183-L191 HydrophobicContact CD2-CB 4.3Å; W183-L191 HydrophobicContact CD2-CD1 3.73Å; W183-L191 HydrophobicContact CD2-CG 4.48Å; W183-L191 HydrophobicContact CE3-CB 3.8Å; W183-L191 HydrophobicContact CE3-CD1 4.13Å; W183-L191 HydrophobicContact CE3-CG 4.46Å; W183-L191 HydrophobicContact CG-CD1 3.97Å; W183-L191 HydrophobicContact CH2-CB 4.21Å; W183-L191 HydrophobicContact CH2-CD2 4.12Å; W183-L191 HydrophobicContact CZ2-CD1 4.34Å; W183-L191 HydrophobicContact CZ2-CD2 4.1Å; W183-L191 HydrophobicContact CZ3-CB 3.73Å; W183-L191 HydrophobicContact CZ3-CD2 4.48Å; W183-L191 HydrophobicContact CZ3-CG 4.49Å; W183-V205 HydrophobicContact CH2-CB 4.44Å; W183-V205 HydrophobicContact CH2-CG1 3.83Å; W183-V205 HydrophobicContact CH2-CG2 3.83Å; W183-V205 HydrophobicContact CZ3-CG1 3.99Å; W183-V205 HydrophobicContact CZ3-CG2 3.82Å
184N98.7Very high98.3Very high0 Ų034.1 Ų34.10%017%0.171CC..  trans-74120.2173.7-167.1-43.8000109.3Q133 N186 L187 Y190 W233 E238Q133-N184 PolarHBondContact NE2-O 2.95Å; N184-N186 VanDerWaalsContact C-N 3.28Å; N184-N186 PolarHBondContact O-N 2.86Å; N184-N186 PolarHBondContact OD1-N 3.24Å; N184-L187 HydrophobicContact CB-CB 4.36Å; N184-L187 PolarHBondContact OD1-N 2.82Å; N184-Y190 PolarHBondContact N-O 2.96Å; N184-W233 VanDerWaalsContact CA-CD1 3.44Å; N184-W233 HydrophobicContact CB-CD2 3.88Å; N184-W233 HydrophobicContact CB-CG 3.95Å; N184-W233 HydrophobicContact CB-CZ2 4.21Å; N184-W233 VanDerWaalsContact ND2-CE3 3.32Å; N184-W233 WeakPolarHBondContact ND2-CZ3 3.45Å; N184-E238 PolarHBondContact ND2-O 3.37Å
185P97.7Very high98.3Very high43 Ų4333.9 Ų33.928%0.27917%0.17SC..SBendtrans-73.9-19.8-179.929-33.8000113.1P132 Q133 W183 L235P132-P185 HydrophobicContact CG-CB 4.46Å; Q133-P185 PolarHBondContact NE2-O 3.05Å; W183-P185 WeakPolarHBondContact O-CD 2.92Å; P185-L235 HydrophobicContact CG-CD2 4Å
186N97.8Very high98.3Very high72 Ų7228.3 Ų28.339%0.38515%0.145SC..SBendtrans-97.4-29.8-176.5-61.8-66.9000113N184 L235 E238N184-N186 VanDerWaalsContact C-N 3.28Å; N184-N186 PolarHBondContact O-N 2.86Å; N184-N186 PolarHBondContact OD1-N 3.24Å; N186-L235 PolarHBondContact ND2-O 3Å; N186-E238 HydrophobicContact CB-CB 3.64Å
187L97.1Very high98.3Very high51 Ų5124.3 Ų24.327%0.26713%0.129SC..SBendtrans-116.4104178.1-67.7172.5000110.6N184 G189 Y190 E238N184-L187 HydrophobicContact CB-CB 4.36Å; N184-L187 PolarHBondContact OD1-N 2.82Å; L187-G189 PolarHBondContact O-N 2.81Å; L187-Y190 HydrophobicContact CB-CD2 4.05Å; L187-Y190 HydrophobicContact CB-CG 4.11Å; L187-Y190 HydrophobicContact CD1-CD1 4.49Å; L187-Y190 PolarHBondContact O-N 2.87Å; L187-E238 HydrophobicContact CD1-CB 3.98Å; L187-E238 HydrophobicContact CD1-CG 4.04Å; L187-E238 WeakPolarHBondContact CD2-OE2 3.49Å; L187-E238 HydrophobicContact CG-CB 3.99Å; L187-E238 HydrophobicContact CG-CG 4.36Å
188G96.7Very high98.3Very high33 Ų3324.9 Ų24.934%0.3413%0.131SC..THydrogen-bonded Turntrans-56.7129.8-179.400000112.4N206G188-N206 PolarHBondContact O-ND2 3.32Å
189G97.3Very high98.3Very high0 Ų025.7 Ų25.70%014%0.136CC..THydrogen-bonded Turntrans85.2-2.317800000116.2M131 L187 V205M131-G189 PolarHBondContact SD-N 3.05Å; M131-G189 VanDerWaalsContact SD-N 3.4Å; L187-G189 PolarHBondContact O-N 2.81Å; G189-V205 WeakPolarHBondContact O-CG2 3.49Å; G189-V205 PolarHBondContact O-N 3.46Å
190Y98.4Very high98.2Very high65 Ų6521.8 Ų21.826%0.25512%0.121SC..EExtended strand (participates in β ladder)trans-83.1120175.1-83.7-123.8000110.2N184 L187 L202 W203 D204 L218N184-Y190 PolarHBondContact N-O 2.96Å; L187-Y190 HydrophobicContact CB-CD2 4.05Å; L187-Y190 HydrophobicContact CB-CG 4.11Å; L187-Y190 HydrophobicContact CD1-CD1 4.49Å; L187-Y190 PolarHBondContact O-N 2.87Å; Y190-L202 HydrophobicContact CD1-CD1 4.01Å; Y190-W203 WeakPolarHBondContact CA-O 3.23Å; Y190-D204 HydrophobicContact CD2-CB 4.11Å; Y190-D204 HydrophobicContact CE2-CB 3.75Å; Y190-L218 HydrophobicContact CE1-CD2 4.27Å
191L98.8Very high98.2Very high0 Ų021.8 Ų21.80%012%0.121CC..EExtended strand (participates in β ladder)trans-124.2129.3-176.7-18062.1000110.6A139 V147 L171 L181 W183 L202 W203A139-L191 HydrophobicContact CB-CD1 4.23Å; A139-L191 HydrophobicContact CB-CD2 3.52Å; V147-L191 HydrophobicContact CG1-CD2 4.19Å; L171-L191 HydrophobicContact CD1-CD2 3.63Å; L181-L191 HydrophobicContact CD1-CD1 3.75Å; L181-L191 HydrophobicContact CD1-CD2 4.14Å; L181-L191 HydrophobicContact CD1-CG 4.16Å; L181-L191 HydrophobicContact CG-CD1 4.06Å; W183-L191 HydrophobicContact CD2-CB 4.3Å; W183-L191 HydrophobicContact CD2-CD1 3.73Å; W183-L191 HydrophobicContact CD2-CG 4.48Å; W183-L191 HydrophobicContact CE3-CB 3.8Å; W183-L191 HydrophobicContact CE3-CD1 4.13Å; W183-L191 HydrophobicContact CE3-CG 4.46Å; W183-L191 HydrophobicContact CG-CD1 3.97Å; W183-L191 HydrophobicContact CH2-CB 4.21Å; W183-L191 HydrophobicContact CH2-CD2 4.12Å; W183-L191 HydrophobicContact CZ2-CD1 4.34Å; W183-L191 HydrophobicContact CZ2-CD2 4.1Å; W183-L191 HydrophobicContact CZ3-CB 3.73Å; W183-L191 HydrophobicContact CZ3-CD2 4.48Å; W183-L191 HydrophobicContact CZ3-CG 4.49Å; L191-L202 WeakPolarHBondContact O-CA 3.39Å; L191-L202 WeakPolarHBondContact O-CD1 3.38Å; L191-W203 PolarHBondContact N-O 2.75Å; L191-W203 PolarHBondContact O-N 3.06Å
192L98.8Very high98.2Very high0 Ų021.7 Ų21.70%012%0.12CC..EExtended strand (participates in β ladder)trans-100.2146.8168.4-71.5169.2000110.7L181 S182 V200 C201 L202 F221 V231 W233 F241L181-L192 WeakPolarHBondContact CA-O 3.08Å; S182-L192 PolarHBondContact N-O 3.29Å; S182-L192 PolarHBondContact O-N 3.47Å; L192-V200 HydrophobicContact CD2-CG1 3.85Å; L192-C201 CarbonylContact C-O 3.51Å; L192-C201 WeakPolarHBondContact CA-O 3.3Å; L192-L202 HydrophobicContact CD2-CB 3.89Å; L192-L202 HydrophobicContact CD2-CD1 3.97Å; L192-L202 HydrophobicContact CD2-CG 4.45Å; L192-L202 HydrophobicContact CG-CD1 4.36Å; L192-F221 HydrophobicContact CD2-CE2 4.47Å; L192-V231 HydrophobicContact CB-CG1 3.85Å; L192-V231 HydrophobicContact CB-CG2 3.8Å; L192-V231 HydrophobicContact CD1-CG2 3.68Å; L192-V231 HydrophobicContact CG-CG2 4.24Å; L192-W233 HydrophobicContact CD1-CD2 3.57Å; L192-W233 HydrophobicContact CD1-CE3 4.17Å; L192-W233 HydrophobicContact CD1-CG 3.95Å; L192-W233 HydrophobicContact CD1-CH2 4.18Å; L192-W233 HydrophobicContact CD1-CZ2 3.59Å; L192-W233 HydrophobicContact CD1-CZ3 4.43Å; L192-W233 HydrophobicContact CD2-CZ2 4.08Å; L192-W233 HydrophobicContact CG-CD2 4.31Å; L192-W233 VanDerWaalsContact CG-CE2 3.45Å; L192-W233 HydrophobicContact CG-CH2 4.42Å; L192-W233 HydrophobicContact CG-CZ2 3.55Å; L192-F241 HydrophobicContact CD1-CB 3.5Å; L192-F241 VanDerWaalsContact CD1-CB 3.5Å; L192-F241 HydrophobicContact CD1-CD1 3.89Å; L192-F241 HydrophobicContact CD1-CD2 3.61Å; L192-F241 HydrophobicContact CD1-CE1 4.48Å; L192-F241 HydrophobicContact CD1-CE2 4.23Å; L192-F241 HydrophobicContact CD1-CG 3.4Å; L192-F241 VanDerWaalsContact CD1-CG 3.4Å; L192-F241 HydrophobicContact CD2-CE1 4.37Å; L192-F241 HydrophobicContact CD2-CE2 4.34Å; L192-F241 HydrophobicContact CD2-CZ 4.26Å
193S98.9Very high98.1Very high0 Ų020.7 Ų20.70%011%0.113CC..EExtended strand (participates in β ladder)trans-140.2143.5168.2-171.60000112.5K141 H174 G180 V200 C201K141-S193 WeakPolarHBondContact CD-OG 3.4Å; K141-S193 WeakPolarHBondContact CE-OG 3.49Å; K141-S193 PolarHBondContact NZ-OG 2.61Å; H174-S193 PolarHBondContact NE2-O 3.5Å; G180-S193 VanDerWaalsContact O-CA 3.26Å; G180-S193 WeakPolarHBondContact O-CA 3.47Å; G180-S193 PolarHBondContact O-OG 3.03Å; S193-V200 CarbonylContact O-C 3.52Å; S193-V200 VanDerWaalsContact O-CA 3.25Å; S193-V200 WeakPolarHBondContact O-CA 3.49Å; S193-V200 WeakPolarHBondContact O-CG1 3.4Å; S193-C201 PolarHBondContact N-O 2.82Å; S193-C201 PolarHBondContact O-N 2.91Å
194A98.7Very high98Very high0 Ų021.4 Ų21.40%012%0.118CC..EExtended strand (participates in β ladder)trans-103.3155.9173.500000111.2K141 G180 V228 V231K141-A194 WeakPolarHBondContact CE-O 3.18Å; K141-A194 PolarHBondContact NZ-O 3.24Å; G180-A194 PolarHBondContact O-N 3.3Å; A194-V228 HydrophobicContact CB-CB 3.88Å; A194-V228 HydrophobicContact CB-CG1 3.66Å; A194-V228 VanDerWaalsContact CB-O 3.3Å; A194-V228 WeakPolarHBondContact CB-O 3.37Å; A194-V231 HydrophobicContact CB-CB 4.28Å; A194-V231 HydrophobicContact CB-CG1 4.14Å
195S98.8Very high97.9Very high0 Ų022.2 Ų22.20%012%0.123CC..  trans-154.4156.1-175.31770000114.3H174 K176 E177 D197 H198 T199 V228H174-S195 WeakPolarHBondContact CE1-CB 3.48Å; H174-S195 WeakPolarHBondContact ND1-CB 3.49Å; K176-S195 PolarHBondContact O-OG 2.61Å; E177-S195 VanDerWaalsContact O-CA 3.31Å; E177-S195 WeakPolarHBondContact O-CA 3.49Å; E177-S195 VanDerWaalsContact O-CB 3.31Å; E177-S195 WeakPolarHBondContact O-CB 3.44Å; E177-S195 PolarHBondContact O-OG 2.91Å; S195-D197 VanDerWaalsContact CB-OD1 3.29Å; S195-D197 WeakPolarHBondContact CB-OD1 3.28Å; S195-D197 PolarHBondContact O-N 2.68Å; S195-D197 VanDerWaalsContact O-N 3.12Å; S195-D197 VanDerWaalsContact OG-CG 3.27Å; S195-D197 PolarHBondContact OG-N 2.97Å; S195-D197 PolarHBondContact OG-OD1 3.06Å; S195-H198 PolarHBondContact O-N 3.02Å; S195-H198 VanDerWaalsContact O-N 3.08Å; S195-T199 PolarHBondContact N-O 2.93Å; S195-V228 PolarHBondContact N-O 3.46Å; S195-V228 PolarHBondContact O-N 2.98Å; S195-V228 VanDerWaalsContact O-N 3.13Å
196D98.7Very high97.7Very high38 Ų3825.4 Ų25.420%0.20314%0.138CC..THydrogen-bonded Turntrans-63.3-5.6169.4-59.325.8000114.2K176 E177 H198 V227K176-D196 HydrophobicContact CB-CB 3.97Å; K176-D196 HydrophobicContact CD-CB 3.85Å; K176-D196 WeakPolarHBondContact CD-O 3.28Å; K176-D196 PolarHBondContact NZ-O 2.97Å; E177-D196 PolarHBondContact O-N 3.36Å; D196-H198 PolarHBondContact O-CD2 2.76Å; D196-H198 VanDerWaalsContact O-CD2 3.25Å; D196-V227 HydrophobicContact CB-CG1 4.39Å; D196-V227 HydrophobicContact CB-CG2 4.26Å
197D98.2Very high97.4Very high25 Ų2524.3 Ų24.313%0.13414%0.136CC..THydrogen-bonded Turntrans-86.47.1170.472.710.8000113.8H174 Q175 K176 S195 T199H174-D197 WeakPolarHBondContact CA-OD2 3.35Å; H174-D197 VanDerWaalsContact CB-OD2 3.23Å; H174-D197 WeakPolarHBondContact CB-OD2 3.15Å; H174-D197 IonicContact CG-OD2 3.2Å; H174-D197 IonicContact ND1-OD1 3.49Å; H174-D197 PolarHBondContact ND1-OD1 2.84Å; H174-D197 IonicContact ND1-OD2 3.38Å; H174-D197 PolarHBondContact ND1-OD2 3.18Å; H174-D197 VanDerWaalsContact ND1-OD2 3.17Å; Q175-D197 HydrophobicContact CB-CB 4.13Å; Q175-D197 PolarHBondContact N-OD2 2.89Å; K176-D197 HydrophobicContact CB-CB 4.26Å; K176-D197 HydrophobicContact CG-CB 4.37Å; S195-D197 VanDerWaalsContact CB-OD1 3.29Å; S195-D197 WeakPolarHBondContact CB-OD1 3.28Å; S195-D197 PolarHBondContact O-N 2.68Å; S195-D197 VanDerWaalsContact O-N 3.12Å; S195-D197 VanDerWaalsContact OG-CG 3.27Å; S195-D197 PolarHBondContact OG-N 2.97Å; S195-D197 PolarHBondContact OG-OD1 3.06Å; D197-T199 VanDerWaalsContact C-N 3.26Å; D197-T199 PolarHBondContact O-N 2.84Å; D197-T199 VanDerWaalsContact OD1-CB 3.31Å; D197-T199 WeakPolarHBondContact OD1-CB 3.25Å; D197-T199 WeakPolarHBondContact OD1-CG2 3.32Å; D197-T199 PolarHBondContact OD1-N 3.4Å; D197-T199 PolarHBondContact OD1-OG1 3.19Å; D197-T199 PolarHBondContact OD2-OG1 3.4Å
198H97.9Very high96.6Very high71 Ų7127.2 Ų27.233%0.32916%0.16SC..SBendtrans75.911.1174.5-45-152.4000113.4S195 D196 S225 T226S195-H198 PolarHBondContact O-N 3.02Å; S195-H198 VanDerWaalsContact O-N 3.08Å; D196-H198 PolarHBondContact O-CD2 2.76Å; D196-H198 VanDerWaalsContact O-CD2 3.25Å; H198-S225 PolarHBondContact CE1-O 2.94Å; H198-S225 VanDerWaalsContact CE1-O 3.27Å; H198-S225 PolarHBondContact ND1-O 3.48Å; H198-T226 VanDerWaalsContact CA-O 3.24Å; H198-T226 WeakPolarHBondContact CA-O 3.45Å; H198-T226 WeakPolarHBondContact CB-O 3.31Å; H198-T226 VanDerWaalsContact CG-C 3.48Å; H198-T226 VanDerWaalsContact CG-O 3.31Å; H198-T226 WeakPolarHBondContact ND1-CA 3.46Å; H198-T226 PolarHBondContact ND1-N 2.99Å
199T97.6Very high95.7Very high17 Ų1728.6 Ų28.610%0.10416%0.163CC..  trans-115.5156.3-175.176.50000112.3H174 S195 D197 I220 F221 N222H174-T199 PolarHBondContact CE1-O 3.22Å; H174-T199 PolarHBondContact CE1-OG1 2.85Å; H174-T199 PolarHBondContact ND1-OG1 3.4Å; H174-T199 VanDerWaalsContact ND1-OG1 3.08Å; S195-T199 PolarHBondContact N-O 2.93Å; D197-T199 VanDerWaalsContact C-N 3.26Å; D197-T199 PolarHBondContact O-N 2.84Å; D197-T199 VanDerWaalsContact OD1-CB 3.31Å; D197-T199 WeakPolarHBondContact OD1-CB 3.25Å; D197-T199 WeakPolarHBondContact OD1-CG2 3.32Å; D197-T199 PolarHBondContact OD1-N 3.4Å; D197-T199 PolarHBondContact OD1-OG1 3.19Å; D197-T199 PolarHBondContact OD2-OG1 3.4Å; T199-I220 HydrophobicContact CG2-CG2 4.11Å; T199-F221 WeakPolarHBondContact CA-O 3.25Å; T199-N222 WeakPolarHBondContact CG2-OD1 3.34Å
200V98Very high94.4Very high1 Ų131.7 Ų31.71%0.00619%0.189CC..EExtended strand (participates in β ladder)trans-109.7126.4162.2177.60000108L192 S193 I220 F221 V228 V231 F241L192-V200 HydrophobicContact CD2-CG1 3.85Å; S193-V200 CarbonylContact O-C 3.52Å; S193-V200 VanDerWaalsContact O-CA 3.25Å; S193-V200 WeakPolarHBondContact O-CA 3.49Å; S193-V200 WeakPolarHBondContact O-CG1 3.4Å; V200-I220 WeakPolarHBondContact O-CA 3.47Å; V200-F221 HydrophobicContact CB-CB 4.26Å; V200-F221 HydrophobicContact CB-CD2 4.33Å; V200-F221 HydrophobicContact CG1-CD2 4.29Å; V200-F221 PolarHBondContact N-O 2.8Å; V200-F221 WeakPolarHBondContact O-CD2 3.26Å; V200-F221 PolarHBondContact O-N 3.38Å; V200-V228 HydrophobicContact CG2-CG1 3.84Å; V200-V231 HydrophobicContact CG1-CG2 3.89Å; V200-F241 HydrophobicContact CG1-CE2 4.05Å
201C97.9Very high93.5Very high0 Ų035.3 Ų35.30%021%0.208CC..EExtended strand (participates in β ladder)trans-103.6145.6174.7-75.50000111H174 L192 S193 W203 A217H174-C201 VanDerWaalsContact CE1-SG 3.56Å; L192-C201 CarbonylContact C-O 3.51Å; L192-C201 WeakPolarHBondContact CA-O 3.3Å; S193-C201 PolarHBondContact N-O 2.82Å; S193-C201 PolarHBondContact O-N 2.91Å; C201-W203 HydrophobicContact CB-CE3 4.23Å; C201-W203 HydrophobicContact CB-CH2 3.11Å; C201-W203 HydrophobicContact CB-CZ2 3.46Å; C201-W203 VanDerWaalsContact CB-CZ2 3.46Å; C201-W203 HydrophobicContact CB-CZ3 3.52Å; C201-W203 WeakPolarHBondContact O-CZ3 3.46Å; C201-A217 HydrophobicContact CB-CB 4.25Å
202L97.9Very high92.5Very high4 Ų447.2 Ų47.22%0.02125%0.253CS..EExtended strand (participates in β ladder)trans-120.5133.3174.3171.760.8000109.8Y190 L191 L192 A217 L218 S219 F221 W233 T255Y190-L202 HydrophobicContact CD1-CD1 4.01Å; L191-L202 WeakPolarHBondContact O-CA 3.39Å; L191-L202 WeakPolarHBondContact O-CD1 3.38Å; L192-L202 HydrophobicContact CD2-CB 3.89Å; L192-L202 HydrophobicContact CD2-CD1 3.97Å; L192-L202 HydrophobicContact CD2-CG 4.45Å; L192-L202 HydrophobicContact CG-CD1 4.36Å; L202-A217 CarbonylContact O-C 3.6Å; L202-L218 HydrophobicContact CD2-CD2 4.41Å; L202-L218 WeakPolarHBondContact O-CB 3.4Å; L202-L218 PolarHBondContact O-N 2.88Å; L202-S219 PolarHBondContact N-O 2.86Å; L202-S219 PolarHBondContact O-N 2.81Å; L202-F221 HydrophobicContact CB-CE2 3.94Å; L202-F221 HydrophobicContact CD2-CE2 4.41Å; L202-F221 HydrophobicContact CD2-CZ 4.45Å; L202-W233 HydrophobicContact CD1-CH2 4.34Å; L202-W233 HydrophobicContact CD1-CZ2 3.72Å; L202-T255 HydrophobicContact CD2-CG2 4.04Å
203W98Very high92.2Very high1 Ų149 Ų490%0.00426%0.263CS..EExtended strand (participates in β ladder)trans-125.6149.8170.3-57.9-96.3000110.9V147 L171 R172 H174 Y190 L191 C201 L215 A217V147-W203 HydrophobicContact CG2-CH2 3.81Å; V147-W203 HydrophobicContact CG2-CZ2 4.48Å; V147-W203 HydrophobicContact CG2-CZ3 4.27Å; L171-W203 HydrophobicContact CB-CD2 3.92Å; L171-W203 HydrophobicContact CB-CG 4.07Å; L171-W203 HydrophobicContact CB-CZ2 4.05Å; L171-W203 HydrophobicContact CD1-CB 4.24Å; L171-W203 HydrophobicContact CD1-CD2 3.95Å; L171-W203 HydrophobicContact CD1-CE3 4.15Å; L171-W203 HydrophobicContact CD1-CG 4Å; L171-W203 HydrophobicContact CG-CG 4.45Å; R172-W203 PolarHBondContact O-NE1 3.1Å; H174-W203 AromaticContact CD2-CH2 3.76Å; H174-W203 AromaticContact NE2-CH2 3.79Å; Y190-W203 WeakPolarHBondContact CA-O 3.23Å; L191-W203 PolarHBondContact N-O 2.75Å; L191-W203 PolarHBondContact O-N 3.06Å; C201-W203 HydrophobicContact CB-CE3 4.23Å; C201-W203 HydrophobicContact CB-CH2 3.11Å; C201-W203 HydrophobicContact CB-CZ2 3.46Å; C201-W203 VanDerWaalsContact CB-CZ2 3.46Å; C201-W203 HydrophobicContact CB-CZ3 3.52Å; C201-W203 WeakPolarHBondContact O-CZ3 3.46Å; W203-L215 HydrophobicContact CB-CD2 4.26Å; W203-A217 VanDerWaalsContact CD1-CA 3.45Å; W203-A217 HydrophobicContact CZ2-CB 4.41Å; W203-A217 VanDerWaalsContact NE1-CA 3.29Å
204D96.9Very high92Very high29 Ų2950.6 Ų50.616%0.15527%0.269CS..EExtended strand (participates in β ladder)trans-104.8103.3158.7164.629.4000108Y190 N206 S207 L215 L218Y190-D204 HydrophobicContact CD2-CB 4.11Å; Y190-D204 HydrophobicContact CE2-CB 3.75Å; D204-N206 PolarHBondContact O-N 3.06Å; D204-N206 VanDerWaalsContact O-N 3.12Å; D204-N206 WeakPolarHBondContact OD1-CB 3.3Å; D204-N206 PolarHBondContact OD1-N 2.93Å; D204-N206 VanDerWaalsContact OD1-N 3.09Å; D204-N206 PolarHBondContact OD1-ND2 3.02Å; D204-N206 VanDerWaalsContact OD1-ND2 3.15Å; D204-S207 VanDerWaalsContact O-CB 3.24Å; D204-S207 WeakPolarHBondContact O-CB 3.27Å; D204-S207 PolarHBondContact O-N 3.21Å; D204-S207 PolarHBondContact O-OG 3.4Å; D204-S207 PolarHBondContact OD2-OG 3.47Å; D204-L215 VanDerWaalsContact O-CD2 3.3Å; D204-L215 WeakPolarHBondContact O-CD2 3.48Å; D204-L218 HydrophobicContact CB-CD2 4.48Å
205V96.1Very high91.9Very high17 Ų1751.1 Ų51.110%0.10327%0.272CS..THydrogen-bonded Turntrans-70.4-8.1-174.1-52.90000113.7V149 L169 L171 W183 G189 S207V149-V205 HydrophobicContact CG2-CG1 4.24Å; L169-V205 HydrophobicContact CD1-CB 3.76Å; L169-V205 HydrophobicContact CD1-CG1 4.42Å; L169-V205 WeakPolarHBondContact CD1-O 3.46Å; L171-V205 HydrophobicContact CD1-CG1 4.15Å; L171-V205 HydrophobicContact CD2-CG1 4.28Å; W183-V205 HydrophobicContact CH2-CB 4.44Å; W183-V205 HydrophobicContact CH2-CG1 3.83Å; W183-V205 HydrophobicContact CH2-CG2 3.83Å; W183-V205 HydrophobicContact CZ3-CG1 3.99Å; W183-V205 HydrophobicContact CZ3-CG2 3.82Å; G189-V205 WeakPolarHBondContact O-CG2 3.49Å; G189-V205 PolarHBondContact O-N 3.46Å; V205-S207 VanDerWaalsContact C-N 3.3Å
206N93.6Very high91.8Very high110 Ų11055.7 Ų55.759%0.58830%0.297SS*.THydrogen-bonded Turntrans-83.1-11.4172.8-54.6-63.7000112.6G188 D204G188-N206 PolarHBondContact O-ND2 3.32Å; D204-N206 PolarHBondContact O-N 3.06Å; D204-N206 VanDerWaalsContact O-N 3.12Å; D204-N206 WeakPolarHBondContact OD1-CB 3.3Å; D204-N206 PolarHBondContact OD1-N 2.93Å; D204-N206 VanDerWaalsContact OD1-N 3.09Å; D204-N206 PolarHBondContact OD1-ND2 3.02Å; D204-N206 VanDerWaalsContact OD1-ND2 3.15Å
207S91.2Very high91.7Very high49 Ų4955.1 Ų55.134%0.34330%0.297SS..SBendtrans-64.9151.7176.3-75.90000111.3D204 V205D204-S207 VanDerWaalsContact O-CB 3.24Å; D204-S207 WeakPolarHBondContact O-CB 3.27Å; D204-S207 PolarHBondContact O-N 3.21Å; D204-S207 PolarHBondContact O-OG 3.4Å; D204-S207 PolarHBondContact OD2-OG 3.47Å; V205-S207 VanDerWaalsContact C-N 3.3Å
208S80.6Confident91.5Very high111 Ų11158.4 Ų58.478%0.77631%0.314SS*.PPolyproline II helixtrans-65126.7179.3-63.80000110.3
209P77.4Confident91.4Very high62 Ų6256.1 Ų56.140%0.40331%0.306SS..PPolyproline II helixtrans-58.8141.5177.1-20.630.8000110.8L169 F214L169-P209 HydrophobicContact CD2-CB 4.48Å; L169-P209 HydrophobicContact CD2-CG 3.81Å; P209-F214 CarbonylContact C-O 3.51Å; P209-F214 WeakPolarHBondContact CA-O 3.24Å; P209-F214 WeakPolarHBondContact CB-O 3.37Å
210A70.4Confident91.3Very high66 Ų6658.4 Ų58.455%0.54532%0.317SS..SBendtrans-66.4-49.4179.300000111.2F214A210-F214 PolarHBondContact N-O 2.87Å
211E78.8Confident91.2Very high141 Ų14158.6 Ų58.666%0.65932%0.318SS*.BIsolated β-bridgetrans-148.1130.9-179.6-66.2-174175.600111N213 F214E211-N213 PolarHBondContact O-N 3.18Å; E211-F214 WeakPolarHBondContact O-CB 3.44Å; E211-F214 WeakPolarHBondContact O-CD2 3.35Å; E211-F214 PolarHBondContact O-N 3.15Å
212R78.2Confident91Very high250 Ų25064 Ų6494%0.94335%0.347SS*.THydrogen-bonded Turntrans57.4-56.1176.3-72.7-179174.1176.6-1.1116.3
213N92.1Very high90.9Very high37 Ų3765 Ų6520%0.19836%0.359CS..THydrogen-bonded Turntrans-171.810.9177.957-19000111.8P167 Q168 L169 R170 E211P167-N213 PolarHBondContact O-ND2 3.42Å; Q168-N213 WeakPolarHBondContact O-CB 3.46Å; L169-N213 CarbonylContact C-O 3.56Å; L169-N213 WeakPolarHBondContact CA-O 3.45Å; R170-N213 PolarHBondContact N-O 3.2Å; E211-N213 PolarHBondContact O-N 3.18Å
214F95.4Very high90.8Very high33 Ų3365.7 Ų65.715%0.14536%0.361CS..EExtended strand (participates in β ladder)trans-84136.1178.4-68.8-75.6000111.2E146 R170 R172 P209 A210 E211E146-F214 WeakPolarHBondContact OE1-CE1 3.41Å; R170-F214 HydrophobicContact CB-CD1 3.38Å; R170-F214 HydrophobicContact CB-CE1 3.43Å; R170-F214 VanDerWaalsContact CB-CE1 3.43Å; R170-F214 HydrophobicContact CB-CG 4.32Å; R170-F214 HydrophobicContact CB-CZ 4.37Å; R170-F214 VanDerWaalsContact CD-CZ 3.45Å; R170-F214 HydrophobicContact CG-CD1 4.33Å; R170-F214 HydrophobicContact CG-CE1 3.95Å; R170-F214 CarbonylContact O-C 3.51Å; R170-F214 VanDerWaalsContact O-CA 3.27Å; R170-F214 WeakPolarHBondContact O-CA 3.39Å; R172-F214 HydrophobicContact CG-CD1 4.1Å; R172-F214 VanDerWaalsContact CZ-CG 3.47Å; P209-F214 CarbonylContact C-O 3.51Å; P209-F214 WeakPolarHBondContact CA-O 3.24Å; P209-F214 WeakPolarHBondContact CB-O 3.37Å; A210-F214 PolarHBondContact N-O 2.87Å; E211-F214 WeakPolarHBondContact O-CB 3.44Å; E211-F214 WeakPolarHBondContact O-CD2 3.35Å; E211-F214 PolarHBondContact O-N 3.15Å
215L96.2Very high90.8Very high12 Ų1267.8 Ų67.86%0.06338%0.378CS..EExtended strand (participates in β ladder)trans-129.1120.1175.4-172.372.3000109.6R170 L171 R172 W203 D204R170-L215 PolarHBondContact O-N 3.09Å; L171-L215 CarbonylContact C-O 3.58Å; L171-L215 VanDerWaalsContact CA-O 3.32Å; L171-L215 WeakPolarHBondContact CA-O 3.45Å; L171-L215 HydrophobicContact CD2-CB 3.87Å; L171-L215 HydrophobicContact CD2-CD2 3.99Å; R172-L215 PolarHBondContact N-O 3.12Å; W203-L215 HydrophobicContact CB-CD2 4.26Å; D204-L215 VanDerWaalsContact O-CD2 3.3Å; D204-L215 WeakPolarHBondContact O-CD2 3.48Å
216D96.2Very high90.9Very high96 Ų9669 Ų6951%0.51339%0.386SS..EExtended strand (participates in β ladder)trans-79.7153.1176.9-62.7-43.9000111.2R172 L218R172-D216 CarbonylContact O-C 3.55Å; R172-D216 WeakPolarHBondContact O-CA 3.2Å; D216-L218 PolarHBondContact O-N 2.9Å
217A96.1Very high91.2Very high25 Ų2565 Ų6521%0.20737%0.366CS..  trans-57.9130179.900000111.6R172 C201 L202 W203 S219 I220R172-A217 PolarHBondContact O-N 2.88Å; C201-A217 HydrophobicContact CB-CB 4.25Å; L202-A217 CarbonylContact O-C 3.6Å; W203-A217 VanDerWaalsContact CD1-CA 3.45Å; W203-A217 HydrophobicContact CZ2-CB 4.41Å; W203-A217 VanDerWaalsContact NE1-CA 3.29Å; A217-S219 VanDerWaalsContact C-N 3.29Å; A217-I220 HydrophobicContact CB-CD1 4.23Å; A217-I220 HydrophobicContact CB-CG1 3.81Å
218L94.5Very high91.5Very high94 Ų9462.7 Ų62.749%0.49235%0.35SS..SBendtrans-65.3-37.3171.6177.264.1000110.6Y190 L202 D204 D216Y190-L218 HydrophobicContact CE1-CD2 4.27Å; L202-L218 HydrophobicContact CD2-CD2 4.41Å; L202-L218 WeakPolarHBondContact O-CB 3.4Å; L202-L218 PolarHBondContact O-N 2.88Å; D204-L218 HydrophobicContact CB-CD2 4.48Å; D216-L218 PolarHBondContact O-N 2.9Å
219S95.5Very high92.4Very high23 Ų2358.8 Ų58.816%0.16132%0.319CS..EExtended strand (participates in β ladder)trans-151.7146.6178.6-68.80000110.7L202 A217 P259L202-S219 PolarHBondContact N-O 2.86Å; L202-S219 PolarHBondContact O-N 2.81Å; A217-S219 VanDerWaalsContact C-N 3.29Å; S219-P259 VanDerWaalsContact OG-CG 3.24Å; S219-P259 WeakPolarHBondContact OG-CG 3.28Å
220I96Very high93.4Very high66 Ų6656.4 Ų56.434%0.33830%0.303SS..EExtended strand (participates in β ladder)trans-127.7121.1176.7-52.9-178.5000107.3T199 V200 A217 N222T199-I220 HydrophobicContact CG2-CG2 4.11Å; V200-I220 WeakPolarHBondContact O-CA 3.47Å; A217-I220 HydrophobicContact CB-CD1 4.23Å; A217-I220 HydrophobicContact CB-CG1 3.81Å; I220-N222 WeakPolarHBondContact CG2-OD1 3.46Å
221F96.7Very high94.8Very high5 Ų553.4 Ų53.42%0.02228%0.278CS..EExtended strand (participates in β ladder)trans-103.5122.7-177.2-54.6-89.9000109.8L192 T199 V200 L202 F241 W253 T255 P259L192-F221 HydrophobicContact CD2-CE2 4.47Å; T199-F221 WeakPolarHBondContact CA-O 3.25Å; V200-F221 HydrophobicContact CB-CB 4.26Å; V200-F221 HydrophobicContact CB-CD2 4.33Å; V200-F221 HydrophobicContact CG1-CD2 4.29Å; V200-F221 PolarHBondContact N-O 2.8Å; V200-F221 WeakPolarHBondContact O-CD2 3.26Å; V200-F221 PolarHBondContact O-N 3.38Å; L202-F221 HydrophobicContact CB-CE2 3.94Å; L202-F221 HydrophobicContact CD2-CE2 4.41Å; L202-F221 HydrophobicContact CD2-CZ 4.45Å; F221-F241 HydrophobicContact CD1-CZ 4.16Å; F221-F241 AromaticContact CD2-CZ 3.78Å; F221-F241 HydrophobicContact CD2-CZ 3.78Å; F221-F241 HydrophobicContact CE1-CE1 4.24Å; F221-F241 HydrophobicContact CE1-CZ 4.12Å; F221-F241 HydrophobicContact CE2-CE1 4.06Å; F221-F241 AromaticContact CE2-CZ 3.74Å; F221-F241 HydrophobicContact CE2-CZ 3.74Å; F221-F241 HydrophobicContact CG-CZ 4.01Å; F221-F241 AromaticContact CZ-CE1 3.91Å; F221-F241 HydrophobicContact CZ-CE1 3.91Å; F221-F241 AromaticContact CZ-CZ 3.92Å; F221-F241 HydrophobicContact CZ-CZ 3.92Å; F221-W253 HydrophobicContact CB-CE3 4.31Å; F221-W253 HydrophobicContact CB-CH2 3.95Å; F221-W253 HydrophobicContact CB-CZ2 4.26Å; F221-W253 HydrophobicContact CB-CZ3 4Å; F221-W253 HydrophobicContact CD1-CD2 4.47Å; F221-W253 AromaticContact CD1-CE3 3.84Å; F221-W253 HydrophobicContact CD1-CE3 3.84Å; F221-W253 HydrophobicContact CD1-CZ3 4.05Å; F221-W253 HydrophobicContact CG-CE3 4.39Å; F221-W253 HydrophobicContact CG-CZ3 4.47Å; F221-T255 HydrophobicContact CZ-CG2 4.29Å; F221-P259 HydrophobicContact CD1-CB 4.35Å; F221-P259 HydrophobicContact CE1-CB 4.11Å
222N94.1Very high95.7Very high113 Ų11347.3 Ų47.360%0.60425%0.251SS*.  trans-119.261.4-172.7-61.2-27.4000111T199 I220T199-N222 WeakPolarHBondContact CG2-OD1 3.34Å; I220-N222 WeakPolarHBondContact CG2-OD1 3.46Å
223G94.2Very high96.7Very high26 Ų2635.5 Ų35.527%0.26821%0.207SC..  trans-100.3-32.1-179.100000114.4
224H97.3Very high97Very high14 Ų1434 Ų347%0.06520%0.199CC..  trans-75149.1176.7-75-82.7000110.8V228 S243 D247 L251H224-V228 HydrophobicContact CB-CG2 3.66Å; H224-S243 PolarHBondContact CD2-OG 3.01Å; H224-S243 PolarHBondContact NE2-OG 3.37Å; H224-D247 VanDerWaalsContact CA-OD2 3.3Å; H224-D247 WeakPolarHBondContact CA-OD2 3.4Å; H224-D247 IonicContact CE1-OD1 2.63Å; H224-D247 IonicContact CG-OD1 3.42Å; H224-D247 IonicContact CG-OD2 3.16Å; H224-D247 IonicContact ND1-OD1 3.91Å; H224-D247 PolarHBondContact ND1-OD1 2.8Å; H224-D247 IonicContact ND1-OD2 3.85Å; H224-D247 PolarHBondContact ND1-OD2 3.12Å; H224-L251 VanDerWaalsContact CE1-CD1 3.46Å; H224-L251 WeakPolarHBondContact CE1-CD1 3.48Å
225S96.8Very high97.1Very high73 Ų7335.5 Ų35.551%0.5121%0.208SC..SBendtrans-98.2-10.8-179.956.60000113.6H198 D247H198-S225 PolarHBondContact CE1-O 2.94Å; H198-S225 VanDerWaalsContact CE1-O 3.27Å; H198-S225 PolarHBondContact ND1-O 3.48Å; S225-D247 PolarHBondContact N-OD2 3.03Å; S225-D247 VanDerWaalsContact OG-CB 3.28Å; S225-D247 WeakPolarHBondContact OG-CB 3.3Å; S225-D247 PolarHBondContact OG-OD2 3.34Å
226T98.1Very high97.1Very high43 Ų4339.8 Ų39.826%0.26423%0.23SC..SBendtrans-138.6-169.4-179.259.30000109.8H198 V228 D246 D247H198-T226 VanDerWaalsContact CA-O 3.24Å; H198-T226 WeakPolarHBondContact CA-O 3.45Å; H198-T226 WeakPolarHBondContact CB-O 3.31Å; H198-T226 VanDerWaalsContact CG-C 3.48Å; H198-T226 VanDerWaalsContact CG-O 3.31Å; H198-T226 WeakPolarHBondContact ND1-CA 3.46Å; H198-T226 PolarHBondContact ND1-N 2.99Å; T226-V228 PolarHBondContact O-N 2.85Å; T226-D246 VanDerWaalsContact OG1-C 3.27Å; T226-D246 WeakPolarHBondContact OG1-CB 3.5Å; T226-D247 HydrophobicContact CG2-CB 4.19Å; T226-D247 WeakPolarHBondContact OG1-CA 3.05Å; T226-D247 VanDerWaalsContact OG1-CB 3.28Å; T226-D247 WeakPolarHBondContact OG1-CB 3.25Å; T226-D247 PolarHBondContact OG1-N 2.93Å
227V98.6Very high97.1Very high26 Ų2640.5 Ų40.516%0.15823%0.226CC..  trans-48.3136.2174.9177.20000111.1D196 E229 G245 D246D196-V227 HydrophobicContact CB-CG1 4.39Å; D196-V227 HydrophobicContact CB-CG2 4.26Å; V227-E229 HydrophobicContact CG1-CG 4.49Å; V227-E229 VanDerWaalsContact CG1-OE1 3.29Å; V227-E229 WeakPolarHBondContact CG1-OE1 3.22Å; V227-G245 CarbonylContact O-C 3.47Å; V227-G245 WeakPolarHBondContact O-CA 3.29Å; V227-D246 HydrophobicContact CB-CB 4.35Å; V227-D246 PolarHBondContact O-N 3.1Å
228V98.8Very high97.1Very high1 Ų143.7 Ų43.71%0.00624%0.236CC..EExtended strand (participates in β ladder)trans-100.5114.4171.3-166.10000107.9A194 S195 V200 H224 T226 V244A194-V228 HydrophobicContact CB-CB 3.88Å; A194-V228 HydrophobicContact CB-CG1 3.66Å; A194-V228 VanDerWaalsContact CB-O 3.3Å; A194-V228 WeakPolarHBondContact CB-O 3.37Å; S195-V228 PolarHBondContact N-O 3.46Å; S195-V228 PolarHBondContact O-N 2.98Å; S195-V228 VanDerWaalsContact O-N 3.13Å; V200-V228 HydrophobicContact CG2-CG1 3.84Å; H224-V228 HydrophobicContact CB-CG2 3.66Å; T226-V228 PolarHBondContact O-N 2.85Å; V228-V244 VanDerWaalsContact CG1-O 3.22Å; V228-V244 WeakPolarHBondContact CG1-O 3.46Å
229E98.8Very high97.2Very high29 Ų2940.1 Ų40.114%0.13622%0.218CC..EExtended strand (participates in β ladder)trans-82.2-45.8-171.7-72.9-62.4153.500111.6G180 V227 V244 V274G180-E229 WeakPolarHBondContact CA-O 3.21Å; G180-E229 PolarHBondContact N-O 3.35Å; V227-E229 HydrophobicContact CG1-CG 4.49Å; V227-E229 VanDerWaalsContact CG1-OE1 3.29Å; V227-E229 WeakPolarHBondContact CG1-OE1 3.22Å; E229-V244 PolarHBondContact N-O 3Å; E229-V274 WeakPolarHBondContact CB-O 3.45Å
230D98.9Very high97.3Very high12 Ų1240.1 Ų40.16%0.06422%0.217CC..EExtended strand (participates in β ladder)trans-144.5156.1-176.1-160.124.6000113.6R127 G180 S243 V244 L277R127-D230 IonicContact NH1-OD1 3.43Å; R127-D230 PolarHBondContact NH1-OD1 3.46Å; G180-D230 WeakPolarHBondContact CA-OD1 3.22Å; D230-S243 WeakPolarHBondContact O-CA 3.2Å; D230-V244 HydrophobicContact CB-CG2 3.8Å; D230-V244 PolarHBondContact N-O 3.24Å; D230-V244 PolarHBondContact O-N 3.2Å; D230-L277 HydrophobicContact CB-CD2 3.9Å; D230-L277 PolarHBondContact OD2-N 3.13Å
231V98.8Very high97.4Very high2 Ų237 Ų371%0.01220%0.201CC..EExtended strand (participates in β ladder)trans-143.8135.8179.264.50000109.1S182 L192 A194 V200 F241 G242S182-V231 WeakPolarHBondContact CB-O 3.47Å; L192-V231 HydrophobicContact CB-CG1 3.85Å; L192-V231 HydrophobicContact CB-CG2 3.8Å; L192-V231 HydrophobicContact CD1-CG2 3.68Å; L192-V231 HydrophobicContact CG-CG2 4.24Å; A194-V231 HydrophobicContact CB-CB 4.28Å; A194-V231 HydrophobicContact CB-CG1 4.14Å; V200-V231 HydrophobicContact CG1-CG2 3.89Å; V231-F241 HydrophobicContact CG2-CD2 3.8Å; V231-F241 HydrophobicContact CG2-CE2 4.24Å; V231-G242 WeakPolarHBondContact CA-O 3.37Å; V231-G242 WeakPolarHBondContact CG2-O 3.28Å
232A98.9Very high97.5Very high13 Ų1336.8 Ų36.811%0.10720%0.2CC..EExtended strand (participates in β ladder)trans-138.8131179.900000111F241 G242 L277 F279A232-F241 CarbonylContact O-C 3.59Å; A232-F241 VanDerWaalsContact O-CA 3.29Å; A232-F241 WeakPolarHBondContact O-CA 3.46Å; A232-F241 VanDerWaalsContact O-CB 3.28Å; A232-F241 WeakPolarHBondContact O-CB 3.35Å; A232-G242 PolarHBondContact N-O 3.33Å; A232-G242 PolarHBondContact O-N 2.91Å; A232-L277 HydrophobicContact CB-CD1 4.06Å; A232-L277 HydrophobicContact CB-CD2 4.07Å; A232-L277 HydrophobicContact CB-CG 3.8Å; A232-F279 HydrophobicContact CB-CD2 4Å; A232-F279 HydrophobicContact CB-CE2 4.16Å; A232-F279 VanDerWaalsContact O-CE2 3.3Å; A232-F279 WeakPolarHBondContact O-CE2 3.33Å
233W98.8Very high97.7Very high3 Ų331.4 Ų31.41%0.01117%0.171CC..EExtended strand (participates in β ladder)trans-66.5145.1166.3-76.1103.6000111.4S182 N184 L192 L202 E238 F241 T255 F279S182-W233 PolarHBondContact O-NE1 2.89Å; S182-W233 PolarHBondContact OG-N 3.19Å; S182-W233 VanDerWaalsContact OG-N 3.12Å; N184-W233 VanDerWaalsContact CA-CD1 3.44Å; N184-W233 HydrophobicContact CB-CD2 3.88Å; N184-W233 HydrophobicContact CB-CG 3.95Å; N184-W233 HydrophobicContact CB-CZ2 4.21Å; N184-W233 VanDerWaalsContact ND2-CE3 3.32Å; N184-W233 WeakPolarHBondContact ND2-CZ3 3.45Å; L192-W233 HydrophobicContact CD1-CD2 3.57Å; L192-W233 HydrophobicContact CD1-CE3 4.17Å; L192-W233 HydrophobicContact CD1-CG 3.95Å; L192-W233 HydrophobicContact CD1-CH2 4.18Å; L192-W233 HydrophobicContact CD1-CZ2 3.59Å; L192-W233 HydrophobicContact CD1-CZ3 4.43Å; L192-W233 HydrophobicContact CD2-CZ2 4.08Å; L192-W233 HydrophobicContact CG-CD2 4.31Å; L192-W233 VanDerWaalsContact CG-CE2 3.45Å; L192-W233 HydrophobicContact CG-CH2 4.42Å; L192-W233 HydrophobicContact CG-CZ2 3.55Å; L202-W233 HydrophobicContact CD1-CH2 4.34Å; L202-W233 HydrophobicContact CD1-CZ2 3.72Å; W233-E238 VanDerWaalsContact CZ3-O 3.28Å; W233-E238 WeakPolarHBondContact CZ3-O 3.39Å; W233-F241 HydrophobicContact CD2-CB 4.19Å; W233-F241 HydrophobicContact CE3-CB 3.81Å; W233-F241 HydrophobicContact CE3-CD1 4.39Å; W233-F241 HydrophobicContact CH2-CD1 4.28Å; W233-F241 HydrophobicContact CZ3-CB 4.23Å; W233-F241 AromaticContact CZ3-CD1 3.95Å; W233-F241 HydrophobicContact CZ3-CD1 3.95Å; W233-T255 HydrophobicContact CH2-CG2 3.66Å; W233-T255 HydrophobicContact CZ3-CG2 4.01Å; W233-F279 WeakPolarHBondContact O-CD2 3.47Å
234H98.6Very high97.9Very high5 Ų530.1 Ų30.12%0.02316%0.158CC..  trans-66.8136.6163.7-172-58.6000109.7L236 R237 L240 F279 E284H234-L236 PolarHBondContact ND1-N 3.39Å; H234-R237 HydrophobicContact CB-CB 4.41Å; H234-R237 PolarHBondContact ND1-N 3.32Å; H234-L240 HydrophobicContact CB-CB 3.83Å; H234-L240 WeakPolarHBondContact CB-O 3.2Å; H234-L240 PolarHBondContact N-O 2.87Å; H234-F279 AromaticContact CD2-CD1 3.96Å; H234-F279 AromaticContact CD2-CE1 3.95Å; H234-E284 PolarHBondContact NE2-O 3.46Å
235L97.6Very high98Very high65 Ų6529.5 Ų29.534%0.3416%0.155SC..SBendtrans-78-27.6-169.8-58.8177.7000114.3P185 N186 F279 P281P185-L235 HydrophobicContact CG-CD2 4Å; N186-L235 PolarHBondContact ND2-O 3Å; L235-F279 HydrophobicContact CD1-CB 4.45Å; L235-F279 HydrophobicContact CG-CB 4.26Å; L235-P281 HydrophobicContact CD1-CB 3.75Å
236L95.6Very high98.1Very high102 Ų10228.2 Ų28.253%0.53414%0.143SC..SBendtrans-105.4-27.3177-58.8168.6000115.5H234 E284H234-L236 PolarHBondContact ND1-N 3.39Å; L236-E284 HydrophobicContact CD1-CB 3.71Å
237R96.1Very high98.1Very high110 Ų11027 Ų2742%0.41513%0.134SC..  trans-107.4101.9-175.1-67.5176.9177.6-930.3109.1H234 T239 L240 E284H234-R237 HydrophobicContact CB-CB 4.41Å; H234-R237 PolarHBondContact ND1-N 3.32Å; R237-T239 PolarHBondContact O-N 2.78Å; R237-L240 HydrophobicContact CB-CB 4.28Å; R237-L240 HydrophobicContact CB-CD1 4.1Å; R237-L240 HydrophobicContact CB-CG 4.24Å; R237-L240 HydrophobicContact CG-CD1 4.47Å; R237-L240 PolarHBondContact O-N 3.31Å; R237-L240 VanDerWaalsContact O-N 3.14Å; R237-E284 IonicContact CZ-OE2 3.57Å; R237-E284 IonicContact NE-OE2 2.89Å; R237-E284 PolarHBondContact NE-OE2 2.86Å; R237-E284 VanDerWaalsContact NE-OE2 3.12Å; R237-E284 IonicContact NH2-OE2 3.33Å; R237-E284 PolarHBondContact NH2-OE2 2.81Å
238E96.1Very high98.1Very high92 Ų9229.2 Ų29.243%0.4314%0.143SC..THydrogen-bonded Turntrans-59.7-18.9-169.872.8-175.4-173.300116.2N184 N186 L187 W233N184-E238 PolarHBondContact ND2-O 3.37Å; N186-E238 HydrophobicContact CB-CB 3.64Å; L187-E238 HydrophobicContact CD1-CB 3.98Å; L187-E238 HydrophobicContact CD1-CG 4.04Å; L187-E238 WeakPolarHBondContact CD2-OE2 3.49Å; L187-E238 HydrophobicContact CG-CB 3.99Å; L187-E238 HydrophobicContact CG-CG 4.36Å; W233-E238 VanDerWaalsContact CZ3-O 3.28Å; W233-E238 WeakPolarHBondContact CZ3-O 3.39Å
239T96.1Very high98.1Very high19 Ų1931.4 Ų31.412%0.11715%0.152CC..THydrogen-bonded Turntrans-101.1-12.4-177.172.70000113.5R237 D254 T255 R256R237-T239 PolarHBondContact O-N 2.78Å; T239-D254 VanDerWaalsContact CB-OD1 3.3Å; T239-D254 WeakPolarHBondContact CB-OD1 3.05Å; T239-D254 CarbonylContact O-C 3.57Å; T239-D254 VanDerWaalsContact O-CA 3.31Å; T239-D254 WeakPolarHBondContact O-CA 3.3Å; T239-D254 PolarHBondContact OG1-OD1 3.05Å; T239-T255 WeakPolarHBondContact CA-OG1 3.02Å; T239-T255 WeakPolarHBondContact CB-OG1 3.22Å; T239-T255 PolarHBondContact O-N 2.94Å; T239-T255 PolarHBondContact O-OG1 3.04Å; T239-R256 HydrophobicContact CG2-CG 3.76Å; T239-R256 PolarHBondContact OG1-NE 3.23Å
240L97.6Very high98.1Very high24 Ų2430 Ų3013%0.12615%0.146CC..EExtended strand (participates in β ladder)trans-95.4139.5-177.4-67.5-177.3000111.4H234 R237 W253 D254 L264H234-L240 HydrophobicContact CB-CB 3.83Å; H234-L240 WeakPolarHBondContact CB-O 3.2Å; H234-L240 PolarHBondContact N-O 2.87Å; R237-L240 HydrophobicContact CB-CB 4.28Å; R237-L240 HydrophobicContact CB-CD1 4.1Å; R237-L240 HydrophobicContact CB-CG 4.24Å; R237-L240 HydrophobicContact CG-CD1 4.47Å; R237-L240 PolarHBondContact O-N 3.31Å; R237-L240 VanDerWaalsContact O-N 3.14Å; L240-W253 WeakPolarHBondContact CA-O 3.22Å; L240-W253 VanDerWaalsContact CD2-O 3.22Å; L240-W253 WeakPolarHBondContact CD2-O 3.24Å; L240-D254 HydrophobicContact CD2-CB 3.74Å; L240-L264 HydrophobicContact CD2-CD1 3.86Å
241F98.5Very high98.1Very high0 Ų029.6 Ų29.60%014%0.143CC..EExtended strand (participates in β ladder)trans-146.2159.3169.468.3-89.5000110.5L192 V200 F221 V231 A232 W233 W253 T255L192-F241 HydrophobicContact CD1-CB 3.5Å; L192-F241 VanDerWaalsContact CD1-CB 3.5Å; L192-F241 HydrophobicContact CD1-CD1 3.89Å; L192-F241 HydrophobicContact CD1-CD2 3.61Å; L192-F241 HydrophobicContact CD1-CE1 4.48Å; L192-F241 HydrophobicContact CD1-CE2 4.23Å; L192-F241 HydrophobicContact CD1-CG 3.4Å; L192-F241 VanDerWaalsContact CD1-CG 3.4Å; L192-F241 HydrophobicContact CD2-CE1 4.37Å; L192-F241 HydrophobicContact CD2-CE2 4.34Å; L192-F241 HydrophobicContact CD2-CZ 4.26Å; V200-F241 HydrophobicContact CG1-CE2 4.05Å; F221-F241 HydrophobicContact CD1-CZ 4.16Å; F221-F241 AromaticContact CD2-CZ 3.78Å; F221-F241 HydrophobicContact CD2-CZ 3.78Å; F221-F241 HydrophobicContact CE1-CE1 4.24Å; F221-F241 HydrophobicContact CE1-CZ 4.12Å; F221-F241 HydrophobicContact CE2-CE1 4.06Å; F221-F241 AromaticContact CE2-CZ 3.74Å; F221-F241 HydrophobicContact CE2-CZ 3.74Å; F221-F241 HydrophobicContact CG-CZ 4.01Å; F221-F241 AromaticContact CZ-CE1 3.91Å; F221-F241 HydrophobicContact CZ-CE1 3.91Å; F221-F241 AromaticContact CZ-CZ 3.92Å; F221-F241 HydrophobicContact CZ-CZ 3.92Å; V231-F241 HydrophobicContact CG2-CD2 3.8Å; V231-F241 HydrophobicContact CG2-CE2 4.24Å; A232-F241 CarbonylContact O-C 3.59Å; A232-F241 VanDerWaalsContact O-CA 3.29Å; A232-F241 WeakPolarHBondContact O-CA 3.46Å; A232-F241 VanDerWaalsContact O-CB 3.28Å; A232-F241 WeakPolarHBondContact O-CB 3.35Å; W233-F241 HydrophobicContact CD2-CB 4.19Å; W233-F241 HydrophobicContact CE3-CB 3.81Å; W233-F241 HydrophobicContact CE3-CD1 4.39Å; W233-F241 HydrophobicContact CH2-CD1 4.28Å; W233-F241 HydrophobicContact CZ3-CB 4.23Å; W233-F241 AromaticContact CZ3-CD1 3.95Å; W233-F241 HydrophobicContact CZ3-CD1 3.95Å; F241-W253 HydrophobicContact CD1-CB 3.68Å; F241-W253 HydrophobicContact CD2-CB 3.9Å; F241-W253 AromaticContact CD2-CD1 3.58Å; F241-W253 AromaticContact CD2-CG 3.97Å; F241-W253 HydrophobicContact CD2-CG 3.97Å; F241-W253 HydrophobicContact CE1-CB 3.28Å; F241-W253 AromaticContact CE1-CG 3.99Å; F241-W253 HydrophobicContact CE1-CG 3.99Å; F241-W253 HydrophobicContact CE2-CB 3.54Å; F241-W253 AromaticContact CE2-CD1 3.16Å; F241-W253 HydrophobicContact CE2-CD2 4.16Å; F241-W253 AromaticContact CE2-CG 3.34Å; F241-W253 HydrophobicContact CE2-CG 3.34Å; F241-W253 AromaticContact CE2-NE1 3.82Å; F241-W253 HydrophobicContact CG-CB 3.97Å; F241-W253 HydrophobicContact CZ-CB 3.2Å; F241-W253 AromaticContact CZ-CD1 3.71Å; F241-W253 HydrophobicContact CZ-CD2 4.02Å; F241-W253 AromaticContact CZ-CG 3.36Å; F241-W253 HydrophobicContact CZ-CG 3.36Å; F241-W253 PolarHBondContact N-O 3.34Å; F241-W253 PolarHBondContact O-N 2.94Å; F241-T255 HydrophobicContact CD1-CG2 4.18Å; F241-T255 HydrophobicContact CE1-CG2 3.93Å
242G98.6Very high98Very high0 Ų029.7 Ų29.70%014%0.144CC..EExtended strand (participates in β ladder)trans-111.8150.1172.700000110.9V231 A232 L251V231-G242 WeakPolarHBondContact CA-O 3.37Å; V231-G242 WeakPolarHBondContact CG2-O 3.28Å; A232-G242 PolarHBondContact N-O 3.33Å; A232-G242 PolarHBondContact O-N 2.91Å; G242-L251 CarbonylContact C-O 3.53Å; G242-L251 VanDerWaalsContact CA-O 3.26Å; G242-L251 WeakPolarHBondContact CA-O 3.28Å
243S98.8Very high98Very high0 Ų029.5 Ų29.50%014%0.14CC..EExtended strand (participates in β ladder)trans-135.5151.4168.165.40000110.8H224 D230 L251 W253H224-S243 PolarHBondContact CD2-OG 3.01Å; H224-S243 PolarHBondContact NE2-OG 3.37Å; D230-S243 WeakPolarHBondContact O-CA 3.2Å; S243-L251 PolarHBondContact N-O 2.83Å; S243-L251 PolarHBondContact O-N 3.17Å; S243-W253 PolarHBondContact OG-NE1 3.3Å
244V98.9Very high97.8Very high0 Ų030 Ų300%014%0.143CC..EExtended strand (participates in β ladder)trans-135.5155.8179.7-64.20000110.5V228 E229 D230 K249 L250 V274 L277 T289V228-V244 VanDerWaalsContact CG1-O 3.22Å; V228-V244 WeakPolarHBondContact CG1-O 3.46Å; E229-V244 PolarHBondContact N-O 3Å; D230-V244 HydrophobicContact CB-CG2 3.8Å; D230-V244 PolarHBondContact N-O 3.24Å; D230-V244 PolarHBondContact O-N 3.2Å; V244-K249 WeakPolarHBondContact CA-O 3.28Å; V244-L250 HydrophobicContact CG1-CB 4.27Å; V244-L250 HydrophobicContact CG1-CD1 3.83Å; V244-V274 HydrophobicContact CB-CB 3.85Å; V244-V274 HydrophobicContact CB-CG1 3.54Å; V244-V274 HydrophobicContact CG1-CB 4.36Å; V244-V274 HydrophobicContact CG1-CG1 3.62Å; V244-V274 HydrophobicContact CG2-CB 4.49Å; V244-V274 HydrophobicContact CG2-CG1 4.03Å; V244-V274 VanDerWaalsContact CG2-O 3.32Å; V244-V274 WeakPolarHBondContact CG2-O 3.36Å; V244-L277 HydrophobicContact CG1-CB 3.98Å; V244-L277 HydrophobicContact CG1-CD1 4.49Å; V244-L277 HydrophobicContact CG1-CD2 4.2Å; V244-L277 HydrophobicContact CG1-CG 4.45Å; V244-L277 HydrophobicContact CG2-CB 4.46Å; V244-L277 HydrophobicContact CG2-CD2 3.82Å; V244-T289 HydrophobicContact CG1-CG2 3.99Å
245G98.6Very high97.6Very high0 Ų031.8 Ų31.80%016%0.155CC..EExtended strand (participates in β ladder)trans-166.7-172.1179.600000114.7V227 D247 Q248 V274V227-G245 CarbonylContact O-C 3.47Å; V227-G245 WeakPolarHBondContact O-CA 3.29Å; G245-D247 PolarHBondContact O-N 2.81Å; G245-D247 VanDerWaalsContact O-N 3.12Å; G245-Q248 PolarHBondContact O-N 2.91Å; G245-V274 PolarHBondContact N-O 2.83Å; G245-V274 PolarHBondContact O-N 3.46Å; G245-V274 VanDerWaalsContact O-N 3.15Å
246D98.8Very high97.4Very high47 Ų4737.5 Ų37.525%0.25117%0.172SC..THydrogen-bonded Turntrans-66.2-14.5-175-76.12.6000113.9T226 V227 Q248 E273T226-D246 VanDerWaalsContact OG1-C 3.27Å; T226-D246 WeakPolarHBondContact OG1-CB 3.5Å; V227-D246 HydrophobicContact CB-CB 4.35Å; V227-D246 PolarHBondContact O-N 3.1Å; D246-Q248 PolarHBondContact O-N 3.15Å; D246-Q248 VanDerWaalsContact O-N 3.15Å; D246-E273 HydrophobicContact CB-CG 3.89Å; D246-E273 WeakPolarHBondContact OD1-CG 3.49Å
247D98.5Very high96.9Very high16 Ų1634.4 Ų34.49%0.08616%0.159CC..THydrogen-bonded Turntrans-81.315.217760.22.1000112.3H224 S225 T226 G245 K249H224-D247 VanDerWaalsContact CA-OD2 3.3Å; H224-D247 WeakPolarHBondContact CA-OD2 3.4Å; H224-D247 IonicContact CE1-OD1 2.63Å; H224-D247 IonicContact CG-OD1 3.42Å; H224-D247 IonicContact CG-OD2 3.16Å; H224-D247 IonicContact ND1-OD1 3.91Å; H224-D247 PolarHBondContact ND1-OD1 2.8Å; H224-D247 IonicContact ND1-OD2 3.85Å; H224-D247 PolarHBondContact ND1-OD2 3.12Å; S225-D247 PolarHBondContact N-OD2 3.03Å; S225-D247 VanDerWaalsContact OG-CB 3.28Å; S225-D247 WeakPolarHBondContact OG-CB 3.3Å; S225-D247 PolarHBondContact OG-OD2 3.34Å; T226-D247 HydrophobicContact CG2-CB 4.19Å; T226-D247 WeakPolarHBondContact OG1-CA 3.05Å; T226-D247 VanDerWaalsContact OG1-CB 3.28Å; T226-D247 WeakPolarHBondContact OG1-CB 3.25Å; T226-D247 PolarHBondContact OG1-N 2.93Å; G245-D247 PolarHBondContact O-N 2.81Å; G245-D247 VanDerWaalsContact O-N 3.12Å; D247-K249 HydrophobicContact CB-CD 4.45Å; D247-K249 WeakPolarHBondContact O-CG 3.28Å; D247-K249 PolarHBondContact O-N 2.88Å
248Q98.7Very high95.9Very high74 Ų7433.5 Ų33.535%0.34616%0.162SC..SBendtrans68.514.7172.6-44.2-175.5-6.200113.4G245 D246 A269 H270 T271 A272G245-Q248 PolarHBondContact O-N 2.91Å; D246-Q248 PolarHBondContact O-N 3.15Å; D246-Q248 VanDerWaalsContact O-N 3.15Å; Q248-A269 PolarHBondContact O-N 2.83Å; Q248-H270 PolarHBondContact O-N 3.49Å; Q248-T271 PolarHBondContact NE2-O 2.92Å; Q248-A272 WeakPolarHBondContact CG-O 3.36Å
249K98.6Very high94.3Very high47 Ų4730.9 Ų30.920%0.20415%0.153CC..EExtended strand (participates in β ladder)trans-111.7149-168.1-71.5163.3-176.1166.40113.9V244 D247 L251 I266 V267 E268V244-K249 WeakPolarHBondContact CA-O 3.28Å; D247-K249 HydrophobicContact CB-CD 4.45Å; D247-K249 WeakPolarHBondContact O-CG 3.28Å; D247-K249 PolarHBondContact O-N 2.88Å; K249-L251 HydrophobicContact CB-CD1 3.43Å; K249-L251 VanDerWaalsContact CB-CD1 3.43Å; K249-L251 HydrophobicContact CD-CD1 4.36Å; K249-L251 HydrophobicContact CG-CD1 4.44Å; K249-I266 HydrophobicContact CD-CG2 3.91Å; K249-I266 HydrophobicContact CG-CG2 4.36Å; K249-V267 CarbonylContact C-O 3.56Å; K249-V267 WeakPolarHBondContact CA-O 3.46Å; K249-V267 WeakPolarHBondContact CB-O 3.28Å; K249-E268 WeakPolarHBondContact CE-OE1 3.38Å; K249-E268 WeakPolarHBondContact CE-OE2 3.45Å; K249-E268 IonicContact NZ-OE1 3.5Å
250L98.8Very high93Very high0 Ų039.2 Ų39.20%019%0.188CC..EExtended strand (participates in β ladder)trans-105123.2160.3165.868.9000108.6V244 I252 V267 A269 L277 L287 T289 W299 L304V244-L250 HydrophobicContact CG1-CB 4.27Å; V244-L250 HydrophobicContact CG1-CD1 3.83Å; L250-I252 HydrophobicContact CD1-CD1 4.01Å; L250-I252 HydrophobicContact CG-CD1 4.26Å; L250-V267 HydrophobicContact CB-CB 4.17Å; L250-V267 PolarHBondContact N-O 2.78Å; L250-V267 WeakPolarHBondContact O-CB 3.24Å; L250-V267 PolarHBondContact O-N 3.28Å; L250-A269 HydrophobicContact CB-CB 3.9Å; L250-L277 HydrophobicContact CD1-CD1 4.11Å; L250-L287 HydrophobicContact CD1-CD1 3.9Å; L250-L287 HydrophobicContact CD2-CD1 3.82Å; L250-T289 HydrophobicContact CD1-CG2 4.24Å; L250-T289 HydrophobicContact CD2-CG2 4.26Å; L250-W299 HydrophobicContact CD2-CD2 4.42Å; L250-W299 HydrophobicContact CD2-CG 4.17Å; L250-L304 HydrophobicContact CD2-CD2 4.4Å
251L98.3Very high91.6Very high2 Ų243.4 Ų43.41%0.0121%0.207CC..EExtended strand (participates in β ladder)trans-111.3133.5176.2-78.659.3000109H224 G242 S243 K249 W253 P263 H265 I266H224-L251 VanDerWaalsContact CE1-CD1 3.46Å; H224-L251 WeakPolarHBondContact CE1-CD1 3.48Å; G242-L251 CarbonylContact C-O 3.53Å; G242-L251 VanDerWaalsContact CA-O 3.26Å; G242-L251 WeakPolarHBondContact CA-O 3.28Å; S243-L251 PolarHBondContact N-O 2.83Å; S243-L251 PolarHBondContact O-N 3.17Å; K249-L251 HydrophobicContact CB-CD1 3.43Å; K249-L251 VanDerWaalsContact CB-CD1 3.43Å; K249-L251 HydrophobicContact CD-CD1 4.36Å; K249-L251 HydrophobicContact CG-CD1 4.44Å; L251-W253 HydrophobicContact CB-CZ2 4.2Å; L251-W253 HydrophobicContact CD2-CH2 4.28Å; L251-W253 HydrophobicContact CD2-CZ2 3.51Å; L251-W253 HydrophobicContact CG-CZ2 4.45Å; L251-P263 HydrophobicContact CB-CB 4.1Å; L251-P263 HydrophobicContact CB-CG 4.39Å; L251-P263 HydrophobicContact CD2-CB 4.33Å; L251-P263 HydrophobicContact CD2-CG 3.86Å; L251-P263 HydrophobicContact CG-CB 4.22Å; L251-P263 HydrophobicContact CG-CG 3.95Å; L251-H265 WeakPolarHBondContact CA-O 3.02Å; L251-I266 HydrophobicContact CD1-CG2 4.33Å; L251-I266 HydrophobicContact CG-CG1 4.49Å
252I98.1Very high91Very high5 Ų550 Ų503%0.02624%0.237CC..EExtended strand (participates in β ladder)trans-108.4130.4172.4-55.9-58.5000109.1L250 P263 L264 H265 F279 L301 L304L250-I252 HydrophobicContact CD1-CD1 4.01Å; L250-I252 HydrophobicContact CG-CD1 4.26Å; I252-P263 CarbonylContact O-C 3.59Å; I252-P263 WeakPolarHBondContact O-CB 3.23Å; I252-L264 WeakPolarHBondContact O-CB 3.45Å; I252-L264 PolarHBondContact O-N 2.8Å; I252-H265 HydrophobicContact CB-CB 4.19Å; I252-H265 HydrophobicContact CG1-CB 4.39Å; I252-H265 PolarHBondContact N-O 3.12Å; I252-H265 PolarHBondContact O-N 2.98Å; I252-F279 HydrophobicContact CD1-CZ 4.32Å; I252-L301 HydrophobicContact CD1-CD2 3.87Å; I252-L301 HydrophobicContact CG1-CD2 3.98Å; I252-L304 HydrophobicContact CG1-CD1 3.7Å
253W97.5Very high90.8Very high8 Ų850.5 Ų50.53%0.0324%0.241CC..EExtended strand (participates in β ladder)trans-120.1157.6-172.7-58.692.8000111.3F221 L240 F241 S243 L251 P263F221-W253 HydrophobicContact CB-CE3 4.31Å; F221-W253 HydrophobicContact CB-CH2 3.95Å; F221-W253 HydrophobicContact CB-CZ2 4.26Å; F221-W253 HydrophobicContact CB-CZ3 4Å; F221-W253 HydrophobicContact CD1-CD2 4.47Å; F221-W253 AromaticContact CD1-CE3 3.84Å; F221-W253 HydrophobicContact CD1-CE3 3.84Å; F221-W253 HydrophobicContact CD1-CZ3 4.05Å; F221-W253 HydrophobicContact CG-CE3 4.39Å; F221-W253 HydrophobicContact CG-CZ3 4.47Å; L240-W253 WeakPolarHBondContact CA-O 3.22Å; L240-W253 VanDerWaalsContact CD2-O 3.22Å; L240-W253 WeakPolarHBondContact CD2-O 3.24Å; F241-W253 HydrophobicContact CD1-CB 3.68Å; F241-W253 HydrophobicContact CD2-CB 3.9Å; F241-W253 AromaticContact CD2-CD1 3.58Å; F241-W253 AromaticContact CD2-CG 3.97Å; F241-W253 HydrophobicContact CD2-CG 3.97Å; F241-W253 HydrophobicContact CE1-CB 3.28Å; F241-W253 AromaticContact CE1-CG 3.99Å; F241-W253 HydrophobicContact CE1-CG 3.99Å; F241-W253 HydrophobicContact CE2-CB 3.54Å; F241-W253 AromaticContact CE2-CD1 3.16Å; F241-W253 HydrophobicContact CE2-CD2 4.16Å; F241-W253 AromaticContact CE2-CG 3.34Å; F241-W253 HydrophobicContact CE2-CG 3.34Å; F241-W253 AromaticContact CE2-NE1 3.82Å; F241-W253 HydrophobicContact CG-CB 3.97Å; F241-W253 HydrophobicContact CZ-CB 3.2Å; F241-W253 AromaticContact CZ-CD1 3.71Å; F241-W253 HydrophobicContact CZ-CD2 4.02Å; F241-W253 AromaticContact CZ-CG 3.36Å; F241-W253 HydrophobicContact CZ-CG 3.36Å; F241-W253 PolarHBondContact N-O 3.34Å; F241-W253 PolarHBondContact O-N 2.94Å; S243-W253 PolarHBondContact OG-NE1 3.3Å; L251-W253 HydrophobicContact CB-CZ2 4.2Å; L251-W253 HydrophobicContact CD2-CH2 4.28Å; L251-W253 HydrophobicContact CD2-CZ2 3.51Å; L251-W253 HydrophobicContact CG-CZ2 4.45Å; W253-P263 HydrophobicContact CD2-CB 3.82Å; W253-P263 HydrophobicContact CE3-CB 3.77Å; W253-P263 HydrophobicContact CH2-CB 4.06Å; W253-P263 HydrophobicContact CH2-CG 4.23Å; W253-P263 HydrophobicContact CZ2-CB 4.1Å; W253-P263 HydrophobicContact CZ2-CG 4.42Å; W253-P263 HydrophobicContact CZ3-CB 3.89Å; W253-P263 HydrophobicContact CZ3-CG 4.36Å
254D95.8Very high90.7Very high14 Ų1454.3 Ų54.38%0.07526%0.261CS..EExtended strand (participates in β ladder)trans-137119.6171.8-170.6-24.5000109.4T239 L240 R256 S257 L264T239-D254 VanDerWaalsContact CB-OD1 3.3Å; T239-D254 WeakPolarHBondContact CB-OD1 3.05Å; T239-D254 CarbonylContact O-C 3.57Å; T239-D254 VanDerWaalsContact O-CA 3.31Å; T239-D254 WeakPolarHBondContact O-CA 3.3Å; T239-D254 PolarHBondContact OG1-OD1 3.05Å; L240-D254 HydrophobicContact CD2-CB 3.74Å; D254-R256 PolarHBondContact O-N 2.93Å; D254-R256 VanDerWaalsContact O-N 3.15Å; D254-R256 WeakPolarHBondContact OD1-CB 3.16Å; D254-R256 WeakPolarHBondContact OD1-CG 3.11Å; D254-R256 IonicContact OD1-CZ 2.72Å; D254-R256 PolarHBondContact OD1-N 2.84Å; D254-R256 IonicContact OD1-NE 3.85Å; D254-R256 PolarHBondContact OD1-NE 2.7Å; D254-R256 IonicContact OD1-NH2 3.63Å; D254-R256 IonicContact OD2-CZ 3.33Å; D254-R256 VanDerWaalsContact OD2-CZ 3.29Å; D254-R256 IonicContact OD2-NE 3.29Å; D254-R256 PolarHBondContact OD2-NE 2.91Å; D254-R256 VanDerWaalsContact OD2-NE 3.12Å; D254-R256 IonicContact OD2-NH2 3.12Å; D254-R256 PolarHBondContact OD2-NH2 3.05Å; D254-S257 VanDerWaalsContact O-CB 3.3Å; D254-S257 WeakPolarHBondContact O-CB 3.41Å; D254-S257 PolarHBondContact O-N 2.85Å; D254-L264 HydrophobicContact CB-CD1 3.54Å; D254-L264 HydrophobicContact CB-CD2 4.34Å; D254-L264 HydrophobicContact CB-CG 3.91Å
255T94.7Very high90.5Very high43 Ų4358.7 Ų58.726%0.26428%0.281SS..THydrogen-bonded Turntrans-66.8-13-177.756.60000114.2L202 F221 W233 T239 F241 S257L202-T255 HydrophobicContact CD2-CG2 4.04Å; F221-T255 HydrophobicContact CZ-CG2 4.29Å; W233-T255 HydrophobicContact CH2-CG2 3.66Å; W233-T255 HydrophobicContact CZ3-CG2 4.01Å; T239-T255 WeakPolarHBondContact CA-OG1 3.02Å; T239-T255 WeakPolarHBondContact CB-OG1 3.22Å; T239-T255 PolarHBondContact O-N 2.94Å; T239-T255 PolarHBondContact O-OG1 3.04Å; F241-T255 HydrophobicContact CD1-CG2 4.18Å; F241-T255 HydrophobicContact CE1-CG2 3.93Å; T255-S257 VanDerWaalsContact C-N 3.29Å
256R92.2Very high90.5Very high184 Ų18463 Ų6369%0.69430%0.303SS*.THydrogen-bonded Turntrans-75.3-22.6172.1-59174-64.6179.82.3112.2T239 D254T239-R256 HydrophobicContact CG2-CG 3.76Å; T239-R256 PolarHBondContact OG1-NE 3.23Å; D254-R256 PolarHBondContact O-N 2.93Å; D254-R256 VanDerWaalsContact O-N 3.15Å; D254-R256 WeakPolarHBondContact OD1-CB 3.16Å; D254-R256 WeakPolarHBondContact OD1-CG 3.11Å; D254-R256 IonicContact OD1-CZ 2.72Å; D254-R256 PolarHBondContact OD1-N 2.84Å; D254-R256 IonicContact OD1-NE 3.85Å; D254-R256 PolarHBondContact OD1-NE 2.7Å; D254-R256 IonicContact OD1-NH2 3.63Å; D254-R256 IonicContact OD2-CZ 3.33Å; D254-R256 VanDerWaalsContact OD2-CZ 3.29Å; D254-R256 IonicContact OD2-NE 3.29Å; D254-R256 PolarHBondContact OD2-NE 2.91Å; D254-R256 VanDerWaalsContact OD2-NE 3.12Å; D254-R256 IonicContact OD2-NH2 3.12Å; D254-R256 PolarHBondContact OD2-NH2 3.05Å
257S85.2Confident90.4Very high37 Ų3761.3 Ų61.326%0.25930%0.295SS..SBendtrans-75153.7171.7-56.50000109.3D254 T255D254-S257 VanDerWaalsContact O-CB 3.3Å; D254-S257 WeakPolarHBondContact O-CB 3.41Å; D254-S257 PolarHBondContact O-N 2.85Å; T255-S257 VanDerWaalsContact C-N 3.29Å
258N75.8Confident90.4Very high91 Ų9166.5 Ų66.549%0.48732%0.318SS..  trans-61.7131.7177.6180-26.4000108.7K260 Q261N258-K260 PolarHBondContact O-N 3.08Å; N258-K260 PolarHBondContact OD1-N 3.47Å; N258-Q261 HydrophobicContact CB-CB 4.5Å; N258-Q261 HydrophobicContact CB-CG 3.92Å; N258-Q261 WeakPolarHBondContact O-CA 3.48Å; N258-Q261 WeakPolarHBondContact O-CB 3.23Å; N258-Q261 PolarHBondContact O-N 3.06Å
259P63.1Low90.4Very high38 Ų3863.1 Ų63.125%0.24730%0.303CS..THydrogen-bonded Turntrans-56.4-23.5-179.9-25.832.5000114.5S219 F221 Q261S219-P259 VanDerWaalsContact OG-CG 3.24Å; S219-P259 WeakPolarHBondContact OG-CG 3.28Å; F221-P259 HydrophobicContact CD1-CB 4.35Å; F221-P259 HydrophobicContact CE1-CB 4.11Å; P259-Q261 VanDerWaalsContact C-N 3.28Å
260K68.3Low90.4Very high194 Ų19461.5 Ų61.584%0.84330%0.296SS*.THydrogen-bonded Turntrans-81.1-3.8173.9-61.3-173.6179-176.70113.7N258N258-K260 PolarHBondContact O-N 3.08Å; N258-K260 PolarHBondContact OD1-N 3.47Å
261Q67.3Low90.4Very high112 Ų11267 Ų6752%0.52333%0.33SS..SBendtrans-83.3155.2174.7-76.5172.7-35.200110.9N258 P259N258-Q261 HydrophobicContact CB-CB 4.5Å; N258-Q261 HydrophobicContact CB-CG 3.92Å; N258-Q261 WeakPolarHBondContact O-CA 3.48Å; N258-Q261 WeakPolarHBondContact O-CB 3.23Å; N258-Q261 PolarHBondContact O-N 3.06Å; P259-Q261 VanDerWaalsContact C-N 3.28Å
262Q87.4Confident90.4Very high137 Ų13767.8 Ų67.864%0.6434%0.337SS*.PPolyproline II helixtrans-58.6150.9172.3-66.8-71.2-27.800110.3
263P94.5Very high90.4Very high12 Ų1271.4 Ų71.48%0.07835%0.353CS..PPolyproline II helixtrans-53.5153.5170.527-38.2000111L251 I252 W253 H265 I266L251-P263 HydrophobicContact CB-CB 4.1Å; L251-P263 HydrophobicContact CB-CG 4.39Å; L251-P263 HydrophobicContact CD2-CB 4.33Å; L251-P263 HydrophobicContact CD2-CG 3.86Å; L251-P263 HydrophobicContact CG-CB 4.22Å; L251-P263 HydrophobicContact CG-CG 3.95Å; I252-P263 CarbonylContact O-C 3.59Å; I252-P263 WeakPolarHBondContact O-CB 3.23Å; W253-P263 HydrophobicContact CD2-CB 3.82Å; W253-P263 HydrophobicContact CE3-CB 3.77Å; W253-P263 HydrophobicContact CH2-CB 4.06Å; W253-P263 HydrophobicContact CH2-CG 4.23Å; W253-P263 HydrophobicContact CZ2-CB 4.1Å; W253-P263 HydrophobicContact CZ2-CG 4.42Å; W253-P263 HydrophobicContact CZ3-CB 3.89Å; W253-P263 HydrophobicContact CZ3-CG 4.36Å; P263-H265 PolarHBondContact O-N 3.27Å; P263-I266 HydrophobicContact CB-CG1 4.47Å; P263-I266 HydrophobicContact CG-CD1 3.83Å; P263-I266 HydrophobicContact CG-CG1 3.4Å; P263-I266 VanDerWaalsContact CG-CG1 3.4Å
264L94.7Very high90.5Very high79 Ų7971 Ų7141%0.41435%0.352SS..SBendtrans-59.6-39.9176.3-70.4-174.9000111.5L240 I252 D254L240-L264 HydrophobicContact CD2-CD1 3.86Å; I252-L264 WeakPolarHBondContact O-CB 3.45Å; I252-L264 PolarHBondContact O-N 2.8Å; D254-L264 HydrophobicContact CB-CD1 3.54Å; D254-L264 HydrophobicContact CB-CD2 4.34Å; D254-L264 HydrophobicContact CB-CG 3.91Å
265H96.3Very high90.6Very high93 Ų9370.8 Ų70.843%0.43135%0.351SS..EExtended strand (participates in β ladder)trans-137.2142178-61.5-70.2000110.5L251 I252 P263 L304L251-H265 WeakPolarHBondContact CA-O 3.02Å; I252-H265 HydrophobicContact CB-CB 4.19Å; I252-H265 HydrophobicContact CG1-CB 4.39Å; I252-H265 PolarHBondContact N-O 3.12Å; I252-H265 PolarHBondContact O-N 2.98Å; P263-H265 PolarHBondContact O-N 3.27Å; H265-L304 HydrophobicContact CB-CD1 3.7Å
266I97.1Very high90.8Very high90 Ų9068.8 Ų68.846%0.46234%0.339SS..EExtended strand (participates in β ladder)trans-122.5122.8170.8-55.3175.6000106.2K249 L251 P263K249-I266 HydrophobicContact CD-CG2 3.91Å; K249-I266 HydrophobicContact CG-CG2 4.36Å; L251-I266 HydrophobicContact CD1-CG2 4.33Å; L251-I266 HydrophobicContact CG-CG1 4.49Å; P263-I266 HydrophobicContact CB-CG1 4.47Å; P263-I266 HydrophobicContact CG-CD1 3.83Å; P263-I266 HydrophobicContact CG-CG1 3.4Å; P263-I266 VanDerWaalsContact CG-CG1 3.4Å
267V98.2Very high91.1Very high11 Ų1160.3 Ų60.37%0.06731%0.307CS..EExtended strand (participates in β ladder)trans-122.4123.7-176.7-174.10000108K249 L250 A269 W299 L304K249-V267 CarbonylContact C-O 3.56Å; K249-V267 WeakPolarHBondContact CA-O 3.46Å; K249-V267 WeakPolarHBondContact CB-O 3.28Å; L250-V267 HydrophobicContact CB-CB 4.17Å; L250-V267 PolarHBondContact N-O 2.78Å; L250-V267 WeakPolarHBondContact O-CB 3.24Å; L250-V267 PolarHBondContact O-N 3.28Å; V267-A269 HydrophobicContact CG1-CB 4.48Å; V267-A269 PolarHBondContact O-N 2.79Å; V267-A269 VanDerWaalsContact O-N 3.11Å; V267-W299 HydrophobicContact CG1-CE3 4.22Å; V267-W299 HydrophobicContact CG1-CH2 3.77Å; V267-W299 HydrophobicContact CG1-CZ2 4.45Å; V267-W299 HydrophobicContact CG1-CZ3 3.63Å; V267-L304 WeakPolarHBondContact CG1-O 3.29Å; V267-L304 HydrophobicContact CG2-CB 3.66Å; V267-L304 HydrophobicContact CG2-CD1 4.1Å; V267-L304 HydrophobicContact CG2-CD2 4.46Å; V267-L304 HydrophobicContact CG2-CG 4.29Å
268E98.1Very high91.8Very high126 Ų12659.6 Ų59.659%0.58930%0.302SS*.EExtended strand (participates in β ladder)trans-71.997.5163.6-56.4-63.9166.600106.7K249K249-E268 WeakPolarHBondContact CE-OE1 3.38Å; K249-E268 WeakPolarHBondContact CE-OE2 3.45Å; K249-E268 IonicContact NZ-OE1 3.5Å
269A98.1Very high92.9Very high3 Ų355.7 Ų55.73%0.02528%0.281CS..  trans-89.2-41.1-162.200000112.4Q248 L250 V267 V274 W299 K307Q248-A269 PolarHBondContact O-N 2.83Å; L250-A269 HydrophobicContact CB-CB 3.9Å; V267-A269 HydrophobicContact CG1-CB 4.48Å; V267-A269 PolarHBondContact O-N 2.79Å; V267-A269 VanDerWaalsContact O-N 3.11Å; A269-V274 HydrophobicContact CB-CG2 4.31Å; A269-W299 HydrophobicContact CB-CH2 4.28Å; A269-W299 HydrophobicContact CB-CZ2 3.7Å; A269-W299 WeakPolarHBondContact O-CZ2 3.29Å; A269-K307 WeakPolarHBondContact O-CE 3.24Å; A269-K307 PolarHBondContact O-NZ 3.36Å
270H98.7Very high94.6Very high12 Ų1254.3 Ų54.36%0.05627%0.272CS..  trans-136.9174.3-172.9-76.8-90.9000111.2Q248 V274 T289 S291 D293 T295 A297Q248-H270 PolarHBondContact O-N 3.49Å; H270-V274 HydrophobicContact CB-CG2 3.73Å; H270-T289 PolarHBondContact CD2-OG1 3.35Å; H270-T289 PolarHBondContact NE2-O 3.17Å; H270-T289 PolarHBondContact NE2-OG1 3.43Å; H270-S291 WeakPolarHBondContact CB-OG 3.44Å; H270-S291 WeakPolarHBondContact ND1-CB 3.27Å; H270-D293 VanDerWaalsContact CB-OD2 3.23Å; H270-D293 WeakPolarHBondContact CB-OD2 3.43Å; H270-D293 IonicContact CE1-OD1 2.66Å; H270-D293 IonicContact CG-OD2 3.89Å; H270-D293 VanDerWaalsContact ND1-CG 3.32Å; H270-D293 IonicContact ND1-OD1 3.89Å; H270-D293 PolarHBondContact ND1-OD1 3.01Å; H270-D293 VanDerWaalsContact ND1-OD1 3.11Å; H270-D293 IonicContact ND1-OD2 3.12Å; H270-D293 PolarHBondContact ND1-OD2 3.41Å; H270-T295 PolarHBondContact CE1-O 3.43Å; H270-T295 PolarHBondContact CE1-OG1 2.95Å; H270-T295 VanDerWaalsContact CE1-OG1 3.3Å; H270-T295 PolarHBondContact ND1-OG1 3.37Å; H270-A297 WeakPolarHBondContact NE2-CB 3.31Å
271T98.4Very high96Very high117 Ų11747.2 Ų47.272%0.71825%0.245SC*.SBendtrans-95.70.5176.155.50000113.8Q248 D293Q248-T271 PolarHBondContact NE2-O 2.92Å; T271-D293 PolarHBondContact N-OD2 2.89Å; T271-D293 VanDerWaalsContact N-OD2 3.12Å; T271-D293 WeakPolarHBondContact OG1-CB 3.01Å; T271-D293 PolarHBondContact OG1-OD2 3.04Å
272A98.7Very high97.4Very high18 Ų1846.4 Ų46.415%0.14924%0.24CC..SBendtrans-146-175.5177.200000109.3Q248 S291 A292 D293Q248-A272 WeakPolarHBondContact CG-O 3.36Å; A272-S291 PolarHBondContact O-OG 2.95Å; A272-A292 HydrophobicContact CB-CB 3.93Å; A272-D293 HydrophobicContact CB-CB 3.9Å
273E98.7Very high97.9Very high80 Ų8041.9 Ų41.937%0.37422%0.223SC..  trans-52.3136.3-179.9-62.579.4-176.900111.3D246 S291 A292D246-E273 HydrophobicContact CB-CG 3.89Å; D246-E273 WeakPolarHBondContact OD1-CG 3.49Å; E273-S291 CarbonylContact O-C 3.56Å; E273-S291 VanDerWaalsContact O-CA 3.26Å; E273-S291 WeakPolarHBondContact O-CA 3.16Å; E273-S291 VanDerWaalsContact O-CB 3.27Å; E273-S291 WeakPolarHBondContact O-CB 3.19Å; E273-S291 PolarHBondContact O-OG 3.16Å; E273-A292 HydrophobicContact CB-CB 4.14Å; E273-A292 PolarHBondContact O-N 2.93Å
274V98.9Very high98Very high0 Ų044.1 Ų44.10%023%0.233CC..EExtended strand (participates in β ladder)trans-105.4108.2179.6-171.20000108.6E229 V244 G245 A269 H270 T289E229-V274 WeakPolarHBondContact CB-O 3.45Å; V244-V274 HydrophobicContact CB-CB 3.85Å; V244-V274 HydrophobicContact CB-CG1 3.54Å; V244-V274 HydrophobicContact CG1-CB 4.36Å; V244-V274 HydrophobicContact CG1-CG1 3.62Å; V244-V274 HydrophobicContact CG2-CB 4.49Å; V244-V274 HydrophobicContact CG2-CG1 4.03Å; V244-V274 VanDerWaalsContact CG2-O 3.32Å; V244-V274 WeakPolarHBondContact CG2-O 3.36Å; G245-V274 PolarHBondContact N-O 2.83Å; G245-V274 PolarHBondContact O-N 3.46Å; G245-V274 VanDerWaalsContact O-N 3.15Å; A269-V274 HydrophobicContact CB-CG2 4.31Å; H270-V274 HydrophobicContact CB-CG2 3.73Å; V274-T289 HydrophobicContact CG1-CG2 4.35Å
275N98.8Very high98.1Very high10 Ų1043.5 Ų43.55%0.05323%0.226CC..EExtended strand (participates in β ladder)trans-92-23.4-165.1-63-30.8000113.8G290 I318 F319N275-G290 PolarHBondContact N-O 2.89Å; N275-I318 VanDerWaalsContact CB-O 3.31Å; N275-I318 WeakPolarHBondContact CB-O 3.19Å; N275-I318 PolarHBondContact ND2-O 3.47Å; N275-F319 HydrophobicContact CB-CD1 4.24Å
276C98.8Very high98.2Very high1 Ų140.2 Ų40.21%0.00721%0.211CC..EExtended strand (participates in β ladder)trans-153.2152.8-174.155.10000112.5T289 G290 F319 Q320 V321C276-T289 CarbonylContact O-C 3.51Å; C276-T289 VanDerWaalsContact O-CA 3.3Å; C276-T289 WeakPolarHBondContact O-CA 3.28Å; C276-G290 PolarHBondContact N-O 2.92Å; C276-G290 PolarHBondContact O-N 3.04Å; C276-G290 VanDerWaalsContact SG-CA 3.6Å; C276-F319 WeakPolarHBondContact CB-O 3.32Å; C276-Q320 VanDerWaalsContact SG-C 3.52Å; C276-V321 HydrophobicContact CB-CG1 4.02Å
277L98.9Very high98.3Very high5 Ų535.9 Ų35.93%0.02619%0.189CC..EExtended strand (participates in β ladder)trans-139.9153.4170.278.8157.1000112.2D230 A232 V244 L250 F279 L287 A288 T289D230-L277 HydrophobicContact CB-CD2 3.9Å; D230-L277 PolarHBondContact OD2-N 3.13Å; A232-L277 HydrophobicContact CB-CD1 4.06Å; A232-L277 HydrophobicContact CB-CD2 4.07Å; A232-L277 HydrophobicContact CB-CG 3.8Å; V244-L277 HydrophobicContact CG1-CB 3.98Å; V244-L277 HydrophobicContact CG1-CD1 4.49Å; V244-L277 HydrophobicContact CG1-CD2 4.2Å; V244-L277 HydrophobicContact CG1-CG 4.45Å; V244-L277 HydrophobicContact CG2-CB 4.46Å; V244-L277 HydrophobicContact CG2-CD2 3.82Å; L250-L277 HydrophobicContact CD1-CD1 4.11Å; L277-F279 HydrophobicContact CD1-CE2 4.08Å; L277-L287 HydrophobicContact CD1-CD1 4.28Å; L277-A288 CarbonylContact C-O 3.51Å; L277-A288 VanDerWaalsContact CA-O 3.27Å; L277-A288 WeakPolarHBondContact CA-O 3.19Å; L277-T289 HydrophobicContact CB-CG2 3.99Å
278S98.9Very high98.3Very high23 Ų2335.4 Ų35.416%0.16119%0.186CC..EExtended strand (participates in β ladder)trans-146.7126.7175-160.60000111.5L287 A288 V321 W323S278-L287 CarbonylContact O-C 3.49Å; S278-L287 VanDerWaalsContact O-CA 3.27Å; S278-L287 WeakPolarHBondContact O-CA 3.22Å; S278-L287 WeakPolarHBondContact O-CB 3.42Å; S278-A288 PolarHBondContact N-O 2.81Å; S278-A288 PolarHBondContact O-N 2.91Å; S278-V321 WeakPolarHBondContact CB-O 3.36Å; S278-W323 PolarHBondContact O-NE1 2.85Å
279F98.8Very high98.4Very high9 Ų929.4 Ų29.44%0.03916%0.158CC..EExtended strand (participates in β ladder)trans-79.4139.4171.3-74.3-83.7000110.3A232 W233 H234 L235 I252 L277 L287 L301 W323A232-F279 HydrophobicContact CB-CD2 4Å; A232-F279 HydrophobicContact CB-CE2 4.16Å; A232-F279 VanDerWaalsContact O-CE2 3.3Å; A232-F279 WeakPolarHBondContact O-CE2 3.33Å; W233-F279 WeakPolarHBondContact O-CD2 3.47Å; H234-F279 AromaticContact CD2-CD1 3.96Å; H234-F279 AromaticContact CD2-CE1 3.95Å; L235-F279 HydrophobicContact CD1-CB 4.45Å; L235-F279 HydrophobicContact CG-CB 4.26Å; I252-F279 HydrophobicContact CD1-CZ 4.32Å; L277-F279 HydrophobicContact CD1-CE2 4.08Å; F279-L287 HydrophobicContact CD1-CB 3.83Å; F279-L287 HydrophobicContact CE1-CB 4.1Å; F279-L287 HydrophobicContact CE1-CD1 4.36Å; F279-L287 HydrophobicContact CE1-CD2 4.11Å; F279-L287 HydrophobicContact CE1-CG 4.42Å; F279-L287 HydrophobicContact CG-CB 4.29Å; F279-L287 HydrophobicContact CZ-CD1 4.4Å; F279-L301 HydrophobicContact CE1-CD1 4.08Å; F279-L301 HydrophobicContact CE1-CD2 4.37Å; F279-W323 VanDerWaalsContact O-CD1 3.22Å
280N98.6Very high98.4Very high9 Ų929.2 Ų29.25%0.04816%0.156CC..  trans-70128.8176.6-173-59.5000110F282 S283 I286 W323 E328N280-F282 VanDerWaalsContact C-N 3.28Å; N280-F282 PolarHBondContact O-N 2.8Å; N280-F282 WeakPolarHBondContact OD1-CA 3.5Å; N280-F282 WeakPolarHBondContact OD1-CB 3.31Å; N280-F282 PolarHBondContact OD1-N 3.12Å; N280-S283 PolarHBondContact OD1-N 2.77Å; N280-I286 HydrophobicContact CB-CB 4Å; N280-I286 HydrophobicContact CB-CG2 4.16Å; N280-I286 WeakPolarHBondContact CB-O 3.29Å; N280-I286 PolarHBondContact N-O 3.11Å; N280-W323 HydrophobicContact CB-CD2 3.96Å; N280-W323 HydrophobicContact CB-CE3 4.43Å; N280-W323 HydrophobicContact CB-CG 4.26Å; N280-W323 HydrophobicContact CB-CZ2 4.23Å; N280-W323 WeakPolarHBondContact ND2-CZ3 3.5Å; N280-E328 PolarHBondContact ND2-O 2.71Å
281P97.6Very high98.4Very high45 Ų4528.7 Ų28.729%0.29215%0.154SC..SBendtrans-71.4-19.4-178.323.6-29000114.3L235 W323L235-P281 HydrophobicContact CD1-CB 3.75Å; P281-W323 VanDerWaalsContact CD-CB 3.5Å; P281-W323 HydrophobicContact CG-CB 4.29Å
282F97.8Very high98.4Very high94 Ų9423.8 Ų23.841%0.41213%0.125SC..SBendtrans-103.7-27.9-176.9-57.3-81.8000112.9N280 P325 E328N280-F282 VanDerWaalsContact C-N 3.28Å; N280-F282 PolarHBondContact O-N 2.8Å; N280-F282 WeakPolarHBondContact OD1-CA 3.5Å; N280-F282 WeakPolarHBondContact OD1-CB 3.31Å; N280-F282 PolarHBondContact OD1-N 3.12Å; F282-P325 VanDerWaalsContact CZ-O 3.28Å; F282-P325 WeakPolarHBondContact CZ-O 3.37Å; F282-E328 HydrophobicContact CB-CB 3.59Å; F282-E328 VanDerWaalsContact CD2-CA 3.46Å; F282-E328 HydrophobicContact CD2-CB 3.73Å; F282-E328 HydrophobicContact CG-CB 3.75Å
283S96.5Very high98.4Very high42 Ų4224.4 Ų24.429%0.29413%0.126SC..  trans-115.3112.2-177.6-173.20000112.1N280 Y285 I286N280-S283 PolarHBondContact OD1-N 2.77Å; S283-Y285 PolarHBondContact O-N 2.88Å; S283-I286 PolarHBondContact O-N 3.47Å; S283-I286 VanDerWaalsContact OG-CG1 3.29Å; S283-I286 WeakPolarHBondContact OG-CG1 3.2Å
284E96.7Very high98.4Very high59 Ų5925 Ų2528%0.27613%0.128SC..THydrogen-bonded Turntrans-65-9-17672.3166.2136.200115.2H234 L236 R237H234-E284 PolarHBondContact NE2-O 3.46Å; L236-E284 HydrophobicContact CD1-CB 3.71Å; R237-E284 IonicContact CZ-OE2 3.57Å; R237-E284 IonicContact NE-OE2 2.89Å; R237-E284 PolarHBondContact NE-OE2 2.86Å; R237-E284 VanDerWaalsContact NE-OE2 3.12Å; R237-E284 IonicContact NH2-OE2 3.33Å; R237-E284 PolarHBondContact NH2-OE2 2.81Å
285Y98.1Very high98.4Very high67 Ų6726 Ų2626%0.26313%0.133SC..THydrogen-bonded Turntrans-112.2-9.8-177-58.8-60.4000113.1S283 D300 L301 R302S283-Y285 PolarHBondContact O-N 2.88Å; Y285-D300 CarbonylContact O-C 3.6Å; Y285-D300 WeakPolarHBondContact O-CA 3.38Å; Y285-L301 HydrophobicContact CD1-CB 4.43Å; Y285-L301 PolarHBondContact O-N 2.99Å; Y285-R302 HydrophobicContact CD1-CG 3.53Å; Y285-R302 HydrophobicContact CD2-CG 4.37Å; Y285-R302 HydrophobicContact CE1-CG 3.91Å; Y285-R302 HydrophobicContact CG-CG 3.8Å
286I98.5Very high98.4Very high23 Ų2325.5 Ų25.512%0.11813%0.131CC..EExtended strand (participates in β ladder)trans-103.1133.5-170.1-59.4-61000110.3N280 S283 L298 W299 L308 W323N280-I286 HydrophobicContact CB-CB 4Å; N280-I286 HydrophobicContact CB-CG2 4.16Å; N280-I286 WeakPolarHBondContact CB-O 3.29Å; N280-I286 PolarHBondContact N-O 3.11Å; S283-I286 PolarHBondContact O-N 3.47Å; S283-I286 VanDerWaalsContact OG-CG1 3.29Å; S283-I286 WeakPolarHBondContact OG-CG1 3.2Å; I286-L298 HydrophobicContact CG2-CD1 3.64Å; I286-L298 HydrophobicContact CG2-CG 4.38Å; I286-W299 WeakPolarHBondContact CA-O 3.39Å; I286-L308 HydrophobicContact CD1-CD1 3.77Å; I286-W323 HydrophobicContact CG2-CH2 3.96Å; I286-W323 HydrophobicContact CG2-CZ2 3.74Å
287L98.8Very high98.4Very high0 Ų025.4 Ų25.40%013%0.13CC..EExtended strand (participates in β ladder)trans-140162.5165.873.5143.3000110.7L250 L277 S278 F279 T289 W299 L301L250-L287 HydrophobicContact CD1-CD1 3.9Å; L250-L287 HydrophobicContact CD2-CD1 3.82Å; L277-L287 HydrophobicContact CD1-CD1 4.28Å; S278-L287 CarbonylContact O-C 3.49Å; S278-L287 VanDerWaalsContact O-CA 3.27Å; S278-L287 WeakPolarHBondContact O-CA 3.22Å; S278-L287 WeakPolarHBondContact O-CB 3.42Å; F279-L287 HydrophobicContact CD1-CB 3.83Å; F279-L287 HydrophobicContact CE1-CB 4.1Å; F279-L287 HydrophobicContact CE1-CD1 4.36Å; F279-L287 HydrophobicContact CE1-CD2 4.11Å; F279-L287 HydrophobicContact CE1-CG 4.42Å; F279-L287 HydrophobicContact CG-CB 4.29Å; F279-L287 HydrophobicContact CZ-CD1 4.4Å; L287-T289 HydrophobicContact CD1-CG2 4.39Å; L287-W299 HydrophobicContact CD2-CB 3.9Å; L287-W299 HydrophobicContact CG-CB 4.04Å; L287-W299 PolarHBondContact N-O 3.41Å; L287-W299 PolarHBondContact O-N 3.07Å; L287-L301 HydrophobicContact CD2-CD2 3.64Å; L287-L301 HydrophobicContact CD2-CG 3.9Å
288A98.9Very high98.4Very high0 Ų025.7 Ų25.70%013%0.132CC..EExtended strand (participates in β ladder)trans-120.8149.5173.700000110.5L277 S278 V296 A297 V321 W323 L331L277-A288 CarbonylContact C-O 3.51Å; L277-A288 VanDerWaalsContact CA-O 3.27Å; L277-A288 WeakPolarHBondContact CA-O 3.19Å; S278-A288 PolarHBondContact N-O 2.81Å; S278-A288 PolarHBondContact O-N 2.91Å; A288-V296 HydrophobicContact CB-CG1 4Å; A288-A297 CarbonylContact C-O 3.57Å; A288-A297 VanDerWaalsContact CA-O 3.25Å; A288-A297 WeakPolarHBondContact CA-O 3.46Å; A288-V321 HydrophobicContact CB-CG2 4.07Å; A288-W323 HydrophobicContact CB-CZ2 4Å; A288-L331 HydrophobicContact CB-CD1 4.22Å; A288-L331 HydrophobicContact CB-CD2 3.67Å
289T98.9Very high98.4Very high0 Ų024.9 Ų24.90%013%0.125CC..EExtended strand (participates in β ladder)trans-128.1139.1171.355.70000110.1V244 L250 H270 V274 C276 L277 L287 V296 A297 W299V244-T289 HydrophobicContact CG1-CG2 3.99Å; L250-T289 HydrophobicContact CD1-CG2 4.24Å; L250-T289 HydrophobicContact CD2-CG2 4.26Å; H270-T289 PolarHBondContact CD2-OG1 3.35Å; H270-T289 PolarHBondContact NE2-O 3.17Å; H270-T289 PolarHBondContact NE2-OG1 3.43Å; V274-T289 HydrophobicContact CG1-CG2 4.35Å; C276-T289 CarbonylContact O-C 3.51Å; C276-T289 VanDerWaalsContact O-CA 3.3Å; C276-T289 WeakPolarHBondContact O-CA 3.28Å; L277-T289 HydrophobicContact CB-CG2 3.99Å; L287-T289 HydrophobicContact CD1-CG2 4.39Å; T289-V296 CarbonylContact O-C 3.57Å; T289-V296 VanDerWaalsContact O-CA 3.24Å; T289-V296 WeakPolarHBondContact O-CA 3.36Å; T289-V296 WeakPolarHBondContact O-CG1 3.38Å; T289-A297 PolarHBondContact N-O 3.25Å; T289-A297 PolarHBondContact O-N 3.1Å; T289-W299 PolarHBondContact OG1-NE1 2.83Å
290G98.9Very high98.4Very high0 Ų025.3 Ų25.30%013%0.128CC..EExtended strand (participates in β ladder)trans-114144.9174.800000111.5N275 C276N275-G290 PolarHBondContact N-O 2.89Å; C276-G290 PolarHBondContact N-O 2.92Å; C276-G290 PolarHBondContact O-N 3.04Å; C276-G290 VanDerWaalsContact SG-CA 3.6Å
291S98.9Very high98.4Very high0 Ų026.2 Ų26.20%013%0.133CC..EExtended strand (participates in β ladder)trans-138.3161.9-168.6174.40000114.1H270 A272 E273 D293 K294 T295 I318H270-S291 WeakPolarHBondContact CB-OG 3.44Å; H270-S291 WeakPolarHBondContact ND1-CB 3.27Å; A272-S291 PolarHBondContact O-OG 2.95Å; E273-S291 CarbonylContact O-C 3.56Å; E273-S291 VanDerWaalsContact O-CA 3.26Å; E273-S291 WeakPolarHBondContact O-CA 3.16Å; E273-S291 VanDerWaalsContact O-CB 3.27Å; E273-S291 WeakPolarHBondContact O-CB 3.19Å; E273-S291 PolarHBondContact O-OG 3.16Å; S291-D293 WeakPolarHBondContact CB-OD1 3.39Å; S291-D293 PolarHBondContact O-N 3.4Å; S291-D293 PolarHBondContact OG-N 2.99Å; S291-D293 VanDerWaalsContact OG-N 3.07Å; S291-D293 PolarHBondContact OG-OD1 3Å; S291-K294 PolarHBondContact O-N 2.83Å; S291-T295 PolarHBondContact N-O 3.45Å; S291-I318 PolarHBondContact O-N 3.36Å; S291-I318 VanDerWaalsContact O-N 3.1Å
292A98.8Very high98.4Very high14 Ų1432.2 Ų32.212%0.11615%0.149CC..THydrogen-bonded Turntrans-60.6-16.7165.100000113.6A272 E273 K294 E317A272-A292 HydrophobicContact CB-CB 3.93Å; E273-A292 HydrophobicContact CB-CB 4.14Å; E273-A292 PolarHBondContact O-N 2.93Å; A292-K294 PolarHBondContact O-N 2.82Å; A292-K294 VanDerWaalsContact O-N 3.16Å; A292-E317 HydrophobicContact CB-CB 4.34Å; A292-E317 HydrophobicContact CB-CG 3.84Å
293D98.7Very high98.4Very high31 Ų3131.2 Ų31.217%0.16615%0.148CC..THydrogen-bonded Turntrans-74.64.8172.67511.1000114H270 T271 A272 S291 T295H270-D293 VanDerWaalsContact CB-OD2 3.23Å; H270-D293 WeakPolarHBondContact CB-OD2 3.43Å; H270-D293 IonicContact CE1-OD1 2.66Å; H270-D293 IonicContact CG-OD2 3.89Å; H270-D293 VanDerWaalsContact ND1-CG 3.32Å; H270-D293 IonicContact ND1-OD1 3.89Å; H270-D293 PolarHBondContact ND1-OD1 3.01Å; H270-D293 VanDerWaalsContact ND1-OD1 3.11Å; H270-D293 IonicContact ND1-OD2 3.12Å; H270-D293 PolarHBondContact ND1-OD2 3.41Å; T271-D293 PolarHBondContact N-OD2 2.89Å; T271-D293 VanDerWaalsContact N-OD2 3.12Å; T271-D293 WeakPolarHBondContact OG1-CB 3.01Å; T271-D293 PolarHBondContact OG1-OD2 3.04Å; A272-D293 HydrophobicContact CB-CB 3.9Å; S291-D293 WeakPolarHBondContact CB-OD1 3.39Å; S291-D293 PolarHBondContact O-N 3.4Å; S291-D293 PolarHBondContact OG-N 2.99Å; S291-D293 VanDerWaalsContact OG-N 3.07Å; S291-D293 PolarHBondContact OG-OD1 3Å; D293-T295 PolarHBondContact O-N 2.88Å; D293-T295 WeakPolarHBondContact OD1-CB 3.39Å; D293-T295 PolarHBondContact OD1-N 2.59Å; D293-T295 PolarHBondContact OD1-OG1 3.47Å
294K98.7Very high98.5Very high94 Ų9429.8 Ų29.841%0.40914%0.137SC..SBendtrans72.611.4175.7-41.4172.4-180-162.10114S291 A292 T315 I318S291-K294 PolarHBondContact O-N 2.83Å; A292-K294 PolarHBondContact O-N 2.82Å; A292-K294 VanDerWaalsContact O-N 3.16Å; K294-T315 WeakPolarHBondContact CD-O 3.44Å; K294-T315 WeakPolarHBondContact CE-O 3.25Å; K294-T315 PolarHBondContact NZ-O 3.12Å; K294-I318 VanDerWaalsContact C-CD1 3.49Å
295T98.8Very high98.4Very high19 Ų1936 Ų3612%0.11716%0.163CC..EExtended strand (participates in β ladder)trans-112.5150.6178.373.20000111.7H270 S291 D293 E312 I318H270-T295 PolarHBondContact CE1-O 3.43Å; H270-T295 PolarHBondContact CE1-OG1 2.95Å; H270-T295 VanDerWaalsContact CE1-OG1 3.3Å; H270-T295 PolarHBondContact ND1-OG1 3.37Å; S291-T295 PolarHBondContact N-O 3.45Å; D293-T295 PolarHBondContact O-N 2.88Å; D293-T295 WeakPolarHBondContact OD1-CB 3.39Å; D293-T295 PolarHBondContact OD1-N 2.59Å; D293-T295 PolarHBondContact OD1-OG1 3.47Å; T295-E312 HydrophobicContact CG2-CG 4.08Å; T295-I318 VanDerWaalsContact C-CD1 3.43Å; T295-I318 WeakPolarHBondContact O-CD1 3.35Å
296V98.9Very high98.3Very high0 Ų038 Ų380%018%0.178CC..EExtended strand (participates in β ladder)trans-100.2128.7159.2-176.30000107.5A288 T289 S310 F311 I318 V321 L331A288-V296 HydrophobicContact CB-CG1 4Å; T289-V296 CarbonylContact O-C 3.57Å; T289-V296 VanDerWaalsContact O-CA 3.24Å; T289-V296 WeakPolarHBondContact O-CA 3.36Å; T289-V296 WeakPolarHBondContact O-CG1 3.38Å; V296-S310 WeakPolarHBondContact O-CA 3.49Å; V296-F311 HydrophobicContact CB-CB 4.06Å; V296-F311 HydrophobicContact CB-CD2 3.83Å; V296-F311 HydrophobicContact CB-CG 4.35Å; V296-F311 HydrophobicContact CG1-CD2 3.94Å; V296-F311 HydrophobicContact CG1-CE2 4.49Å; V296-F311 PolarHBondContact N-O 3.45Å; V296-F311 WeakPolarHBondContact O-CD2 3.42Å; V296-F311 PolarHBondContact O-N 3.34Å; V296-I318 HydrophobicContact CG2-CD1 3.75Å; V296-V321 HydrophobicContact CG1-CG2 4.01Å; V296-L331 HydrophobicContact CG1-CD2 3.88Å
297A98.9Very high98.3Very high0 Ų040.7 Ų40.70%019%0.189CC..EExtended strand (participates in β ladder)trans-102.6137.8175.600000111H270 A288 T289 W299 K307H270-A297 WeakPolarHBondContact NE2-CB 3.31Å; A288-A297 CarbonylContact C-O 3.57Å; A288-A297 VanDerWaalsContact CA-O 3.25Å; A288-A297 WeakPolarHBondContact CA-O 3.46Å; T289-A297 PolarHBondContact N-O 3.25Å; T289-A297 PolarHBondContact O-N 3.1Å; A297-W299 HydrophobicContact CB-CZ2 3.77Å; A297-K307 HydrophobicContact CB-CD 3.71Å; A297-K307 HydrophobicContact CB-CG 4.06Å
298L98.9Very high98.3Very high11 Ų1144.8 Ų44.86%0.05821%0.211CC..EExtended strand (participates in β ladder)trans-99.7136.2174.1-166.769.2000110.8I286 L308 H309 F311 W323 L345I286-L298 HydrophobicContact CG2-CD1 3.64Å; I286-L298 HydrophobicContact CG2-CG 4.38Å; L298-L308 HydrophobicContact CB-CB 4.17Å; L298-L308 HydrophobicContact CD2-CB 4.15Å; L298-L308 HydrophobicContact CD2-CD1 4.13Å; L298-L308 HydrophobicContact CG-CB 4.23Å; L298-L308 HydrophobicContact CG-CD1 4.18Å; L298-L308 WeakPolarHBondContact O-CB 3.5Å; L298-L308 PolarHBondContact O-N 3.31Å; L298-H309 HydrophobicContact CB-CB 4.05Å; L298-H309 HydrophobicContact CD2-CB 4.32Å; L298-H309 PolarHBondContact N-O 3.35Å; L298-F311 HydrophobicContact CB-CE2 4.01Å; L298-F311 HydrophobicContact CD1-CE2 4.44Å; L298-W323 HydrophobicContact CD1-CH2 3.75Å; L298-W323 HydrophobicContact CD1-CZ2 3.71Å; L298-L345 HydrophobicContact CD1-CD2 3.9Å; L298-L345 HydrophobicContact CD2-CD2 3.49Å; L298-L345 VanDerWaalsContact CD2-CD2 3.49Å; L298-L345 HydrophobicContact CG-CD2 4.36Å
299W98.8Very high98.2Very high6 Ų647 Ų472%0.02322%0.221CC..EExtended strand (participates in β ladder)trans-130.5148.3-174.4-56.697.1000112.9L250 V267 A269 I286 L287 T289 A297 L304 K307L250-W299 HydrophobicContact CD2-CD2 4.42Å; L250-W299 HydrophobicContact CD2-CG 4.17Å; V267-W299 HydrophobicContact CG1-CE3 4.22Å; V267-W299 HydrophobicContact CG1-CH2 3.77Å; V267-W299 HydrophobicContact CG1-CZ2 4.45Å; V267-W299 HydrophobicContact CG1-CZ3 3.63Å; A269-W299 HydrophobicContact CB-CH2 4.28Å; A269-W299 HydrophobicContact CB-CZ2 3.7Å; A269-W299 WeakPolarHBondContact O-CZ2 3.29Å; I286-W299 WeakPolarHBondContact CA-O 3.39Å; L287-W299 HydrophobicContact CD2-CB 3.9Å; L287-W299 HydrophobicContact CG-CB 4.04Å; L287-W299 PolarHBondContact N-O 3.41Å; L287-W299 PolarHBondContact O-N 3.07Å; T289-W299 PolarHBondContact OG1-NE1 2.83Å; A297-W299 HydrophobicContact CB-CZ2 3.77Å; W299-L304 HydrophobicContact CB-CD2 4Å; W299-K307 HydrophobicContact CE3-CB 4.45Å; W299-K307 HydrophobicContact CH2-CB 3.94Å; W299-K307 HydrophobicContact CH2-CG 4.3Å; W299-K307 HydrophobicContact CZ2-CG 4.41Å; W299-K307 HydrophobicContact CZ3-CB 3.89Å
300D98.4Very high98.2Very high18 Ų1848.4 Ų48.410%0.09623%0.23CC..EExtended strand (participates in β ladder)trans-111.9118.3169.2-167-39.7000110Y285 R302 N303 L304 L308Y285-D300 CarbonylContact O-C 3.6Å; Y285-D300 WeakPolarHBondContact O-CA 3.38Å; D300-R302 PolarHBondContact O-N 2.78Å; D300-R302 VanDerWaalsContact O-N 3.08Å; D300-R302 WeakPolarHBondContact OD1-CB 3.31Å; D300-R302 VanDerWaalsContact OD1-CG 3.29Å; D300-R302 WeakPolarHBondContact OD1-CG 3.31Å; D300-R302 IonicContact OD1-CZ 3.82Å; D300-R302 PolarHBondContact OD1-N 2.92Å; D300-R302 IonicContact OD1-NE 2.93Å; D300-R302 PolarHBondContact OD1-NE 2.93Å; D300-R302 IonicContact OD1-NH2 3.87Å; D300-R302 IonicContact OD2-CZ 3.3Å; D300-R302 VanDerWaalsContact OD2-CZ 3.3Å; D300-R302 IonicContact OD2-NE 3.13Å; D300-R302 PolarHBondContact OD2-NE 2.96Å; D300-R302 VanDerWaalsContact OD2-NE 3.13Å; D300-R302 IonicContact OD2-NH2 2.66Å; D300-R302 PolarHBondContact OD2-NH2 2.59Å; D300-N303 CarbonylContact O-C 3.52Å; D300-N303 PolarHBondContact O-N 3.44Å; D300-L304 WeakPolarHBondContact O-CD2 3.15Å; D300-L304 PolarHBondContact O-N 3.41Å; D300-L308 HydrophobicContact CB-CD1 3.89Å; D300-L308 HydrophobicContact CB-CD2 4.18Å; D300-L308 HydrophobicContact CB-CG 4.1Å
301L97.9Very high98.2Very high28 Ų2848.4 Ų48.415%0.14723%0.23CC..THydrogen-bonded Turntrans-56.9-24.3177.5-72.3178.5000113.4I252 F279 Y285 L287 N303 L304I252-L301 HydrophobicContact CD1-CD2 3.87Å; I252-L301 HydrophobicContact CG1-CD2 3.98Å; F279-L301 HydrophobicContact CE1-CD1 4.08Å; F279-L301 HydrophobicContact CE1-CD2 4.37Å; Y285-L301 HydrophobicContact CD1-CB 4.43Å; Y285-L301 PolarHBondContact O-N 2.99Å; L287-L301 HydrophobicContact CD2-CD2 3.64Å; L287-L301 HydrophobicContact CD2-CG 3.9Å; L301-N303 VanDerWaalsContact C-N 3.33Å; L301-L304 HydrophobicContact CD2-CD1 4.21Å; L301-L304 HydrophobicContact CD2-CD2 4.32Å
302R97.6Very high98.2Very high170 Ų17054.1 Ų54.164%0.64226%0.257SS*.THydrogen-bonded Turntrans-75.1-24.4178.3-55.9170.3-66.4-173.51112.1Y285 D300Y285-R302 HydrophobicContact CD1-CG 3.53Å; Y285-R302 HydrophobicContact CD2-CG 4.37Å; Y285-R302 HydrophobicContact CE1-CG 3.91Å; Y285-R302 HydrophobicContact CG-CG 3.8Å; D300-R302 PolarHBondContact O-N 2.78Å; D300-R302 VanDerWaalsContact O-N 3.08Å; D300-R302 WeakPolarHBondContact OD1-CB 3.31Å; D300-R302 VanDerWaalsContact OD1-CG 3.29Å; D300-R302 WeakPolarHBondContact OD1-CG 3.31Å; D300-R302 IonicContact OD1-CZ 3.82Å; D300-R302 PolarHBondContact OD1-N 2.92Å; D300-R302 IonicContact OD1-NE 2.93Å; D300-R302 PolarHBondContact OD1-NE 2.93Å; D300-R302 IonicContact OD1-NH2 3.87Å; D300-R302 IonicContact OD2-CZ 3.3Å; D300-R302 VanDerWaalsContact OD2-CZ 3.3Å; D300-R302 IonicContact OD2-NE 3.13Å; D300-R302 PolarHBondContact OD2-NE 2.96Å; D300-R302 VanDerWaalsContact OD2-NE 3.13Å; D300-R302 IonicContact OD2-NH2 2.66Å; D300-R302 PolarHBondContact OD2-NH2 2.59Å
303N97.8Very high98.1Very high74 Ų7454.9 Ų54.940%0.39626%0.262SS..  trans-149.674.3176.7-17522.3000112.4D300 L301 K305 L306D300-N303 CarbonylContact O-C 3.52Å; D300-N303 PolarHBondContact O-N 3.44Å; L301-N303 VanDerWaalsContact C-N 3.33Å; N303-K305 PolarHBondContact O-N 3.08Å; N303-L306 PolarHBondContact O-N 3.45Å
304L97.8Very high98.1Very high12 Ų1254 Ų546%0.06326%0.256CS..THydrogen-bonded Turntrans-68.8-0.9179.1-69.8171.1000115.2L250 I252 H265 V267 W299 D300 L301 L306L250-L304 HydrophobicContact CD2-CD2 4.4Å; I252-L304 HydrophobicContact CG1-CD1 3.7Å; H265-L304 HydrophobicContact CB-CD1 3.7Å; V267-L304 WeakPolarHBondContact CG1-O 3.29Å; V267-L304 HydrophobicContact CG2-CB 3.66Å; V267-L304 HydrophobicContact CG2-CD1 4.1Å; V267-L304 HydrophobicContact CG2-CD2 4.46Å; V267-L304 HydrophobicContact CG2-CG 4.29Å; W299-L304 HydrophobicContact CB-CD2 4Å; D300-L304 WeakPolarHBondContact O-CD2 3.15Å; D300-L304 PolarHBondContact O-N 3.41Å; L301-L304 HydrophobicContact CD2-CD1 4.21Å; L301-L304 HydrophobicContact CD2-CD2 4.32Å; L304-L306 VanDerWaalsContact C-N 3.28Å
305K95.8Very high98Very high189 Ų18953.4 Ų53.482%0.82226%0.261SS*.THydrogen-bonded Turntrans-77.5-17175.9-64-179.7179.4177.90112.8N303N303-K305 PolarHBondContact O-N 3.08Å
306L96.3Very high98Very high110 Ų11055.3 Ų55.358%0.57627%0.27SS*.SBendtrans-121123-179.7-65177.7000108.7N303 L304 L308N303-L306 PolarHBondContact O-N 3.45Å; L304-L306 VanDerWaalsContact C-N 3.28Å; L306-L308 PolarHBondContact O-N 2.97Å
307K97.9Very high98Very high78 Ų7858.9 Ų58.934%0.33929%0.287SS..EExtended strand (participates in β ladder)trans-64.9126.2164.4-175.6176.8-62.2-166.40107.6A269 A297 W299 H309A269-K307 WeakPolarHBondContact O-CE 3.24Å; A269-K307 PolarHBondContact O-NZ 3.36Å; A297-K307 HydrophobicContact CB-CD 3.71Å; A297-K307 HydrophobicContact CB-CG 4.06Å; W299-K307 HydrophobicContact CE3-CB 4.45Å; W299-K307 HydrophobicContact CH2-CB 3.94Å; W299-K307 HydrophobicContact CH2-CG 4.3Å; W299-K307 HydrophobicContact CZ2-CG 4.41Å; W299-K307 HydrophobicContact CZ3-CB 3.89Å; K307-H309 VanDerWaalsContact CG-O 3.3Å; K307-H309 WeakPolarHBondContact CG-O 3.28Å
308L98.2Very high98Very high87 Ų8758.9 Ų58.946%0.45529%0.287SS..EExtended strand (participates in β ladder)trans-71.9-44.1-179.8-72.3-176.9000111.3I286 L298 D300 L306I286-L308 HydrophobicContact CD1-CD1 3.77Å; L298-L308 HydrophobicContact CB-CB 4.17Å; L298-L308 HydrophobicContact CD2-CB 4.15Å; L298-L308 HydrophobicContact CD2-CD1 4.13Å; L298-L308 HydrophobicContact CG-CB 4.23Å; L298-L308 HydrophobicContact CG-CD1 4.18Å; L298-L308 WeakPolarHBondContact O-CB 3.5Å; L298-L308 PolarHBondContact O-N 3.31Å; D300-L308 HydrophobicContact CB-CD1 3.89Å; D300-L308 HydrophobicContact CB-CD2 4.18Å; D300-L308 HydrophobicContact CB-CG 4.1Å; L306-L308 PolarHBondContact O-N 2.97Å
309H98.5Very high97.9Very high47 Ų4760.7 Ų60.722%0.21829%0.294CS..EExtended strand (participates in β ladder)trans-155.5160-177.3-16455.9000111.1L298 K307 F311 I348 E363L298-H309 HydrophobicContact CB-CB 4.05Å; L298-H309 HydrophobicContact CD2-CB 4.32Å; L298-H309 PolarHBondContact N-O 3.35Å; K307-H309 VanDerWaalsContact CG-O 3.3Å; K307-H309 WeakPolarHBondContact CG-O 3.28Å; H309-F311 AromaticContact CD2-CD1 3.89Å; H309-F311 AromaticContact CD2-CE1 3.81Å; H309-F311 AromaticContact CD2-CZ 4Å; H309-I348 HydrophobicContact CB-CD1 4.39Å; H309-E363 IonicContact CD2-OE1 2.86Å; H309-E363 IonicContact CE1-OE1 2.81Å; H309-E363 IonicContact NE2-OE1 3.86Å; H309-E363 PolarHBondContact NE2-OE1 3.49Å
310S98.4Very high97.9Very high28 Ų2860.8 Ų60.820%0.19630%0.295CS..EExtended strand (participates in β ladder)trans-126.8114.8174.3-173.90000107.9V296 E312V296-S310 WeakPolarHBondContact O-CA 3.49Å; S310-E312 PolarHBondContact OG-OE1 3.17Å
311F98.7Very high97.9Very high0 Ų060 Ų600%029%0.291CS..EExtended strand (participates in β ladder)trans-86.2119.7175.3-56.1-89.8000109.2V296 L298 H309 L331 W343 L345 I348 E363V296-F311 HydrophobicContact CB-CB 4.06Å; V296-F311 HydrophobicContact CB-CD2 3.83Å; V296-F311 HydrophobicContact CB-CG 4.35Å; V296-F311 HydrophobicContact CG1-CD2 3.94Å; V296-F311 HydrophobicContact CG1-CE2 4.49Å; V296-F311 PolarHBondContact N-O 3.45Å; V296-F311 WeakPolarHBondContact O-CD2 3.42Å; V296-F311 PolarHBondContact O-N 3.34Å; L298-F311 HydrophobicContact CB-CE2 4.01Å; L298-F311 HydrophobicContact CD1-CE2 4.44Å; H309-F311 AromaticContact CD2-CD1 3.89Å; H309-F311 AromaticContact CD2-CE1 3.81Å; H309-F311 AromaticContact CD2-CZ 4Å; F311-L331 HydrophobicContact CE2-CD2 4.23Å; F311-W343 HydrophobicContact CB-CD2 4.01Å; F311-W343 HydrophobicContact CB-CE3 3.91Å; F311-W343 HydrophobicContact CB-CH2 3.93Å; F311-W343 HydrophobicContact CB-CZ2 4.08Å; F311-W343 HydrophobicContact CB-CZ3 3.87Å; F311-W343 HydrophobicContact CD1-CB 4.04Å; F311-W343 AromaticContact CD1-CD2 3.91Å; F311-W343 HydrophobicContact CD1-CD2 3.91Å; F311-W343 AromaticContact CD1-CE3 3.77Å; F311-W343 HydrophobicContact CD1-CE3 3.77Å; F311-W343 HydrophobicContact CD1-CG 4.05Å; F311-W343 HydrophobicContact CD1-CZ3 4.45Å; F311-W343 HydrophobicContact CE1-CB 4.08Å; F311-W343 HydrophobicContact CG-CD2 4.2Å; F311-W343 HydrophobicContact CG-CE3 4.25Å; F311-W343 HydrophobicContact CG-CG 4.47Å; F311-L345 HydrophobicContact CE1-CD1 4.09Å; F311-L345 HydrophobicContact CE1-CG 4.19Å; F311-L345 HydrophobicContact CZ-CD1 3.69Å; F311-L345 HydrophobicContact CZ-CD2 4.27Å; F311-L345 HydrophobicContact CZ-CG 3.74Å; F311-I348 HydrophobicContact CE1-CD1 4.16Å; F311-I348 HydrophobicContact CZ-CD1 4.31Å; F311-E363 HydrophobicContact CD1-CG 3.64Å; F311-E363 HydrophobicContact CE1-CB 4.47Å; F311-E363 HydrophobicContact CE1-CG 3.9Å
312E97.8Very high98Very high121 Ų12160.3 Ų60.357%0.56529%0.291SS*.EExtended strand (participates in β ladder)trans-125.7109.7-170.4-63.4-179-172.100110.3T295 S310 P361T295-E312 HydrophobicContact CG2-CG 4.08Å; S310-E312 PolarHBondContact OG-OE1 3.17Å; E312-P361 WeakPolarHBondContact O-CD 3.43Å; E312-P361 WeakPolarHBondContact O-CG 3.37Å
313S97.5Very high98Very high30 Ų3052.8 Ų52.821%0.2126%0.263CS..  trans-166.1-30.4172.3-171.50000112T315 L364S313-T315 PolarHBondContact O-N 3.5Å; S313-L364 WeakPolarHBondContact OG-CD2 3.5Å
314H98.2Very high98.1Very high12 Ų1249.2 Ų49.26%0.05624%0.244CC..  trans-55.4139.8173.7-83-75.2000111.7I318 S333 D337 H341 W343H314-I318 HydrophobicContact CB-CD1 4.07Å; H314-I318 HydrophobicContact CB-CG1 4Å; H314-S333 PolarHBondContact CD2-OG 3Å; H314-S333 PolarHBondContact NE2-O 3.28Å; H314-S333 PolarHBondContact NE2-OG 3.32Å; H314-D337 VanDerWaalsContact CA-OD2 3.31Å; H314-D337 WeakPolarHBondContact CA-OD2 3.19Å; H314-D337 IonicContact CE1-OD1 2.79Å; H314-D337 IonicContact CE1-OD2 3.86Å; H314-D337 IonicContact CG-OD2 2.88Å; H314-D337 IonicContact ND1-OD1 2.8Å; H314-D337 PolarHBondContact ND1-OD1 2.77Å; H314-D337 IonicContact ND1-OD2 3.11Å; H314-D337 PolarHBondContact ND1-OD2 3.13Å; H314-H341 AromaticContact CD2-ND1 3.38Å; H314-H341 PolarHBondContact CD2-ND1 2.88Å; H314-H341 AromaticContact CE1-CE1 3.74Å; H314-H341 AromaticContact CE1-ND1 3Å; H314-H341 PolarHBondContact CE1-ND1 3.21Å; H314-H341 AromaticContact CG-CE1 3.81Å; H314-H341 AromaticContact CG-ND1 3.48Å; H314-H341 AromaticContact ND1-CE1 3.53Å; H314-H341 AromaticContact ND1-ND1 3.23Å; H314-H341 PolarHBondContact ND1-ND1 2.95Å; H314-H341 AromaticContact NE2-CG 3.88Å; H314-H341 AromaticContact NE2-ND1 3.05Å; H314-H341 PolarHBondContact NE2-ND1 2.83Å; H314-W343 AromaticContact CD2-CZ2 3.93Å
315T97.5Very high98.1Very high81 Ų8151.1 Ų51.150%0.49726%0.257SS..SBendtrans-100.5-7.5-176.860.20000113.5K294 S313 D337K294-T315 WeakPolarHBondContact CD-O 3.44Å; K294-T315 WeakPolarHBondContact CE-O 3.25Å; K294-T315 PolarHBondContact NZ-O 3.12Å; S313-T315 PolarHBondContact O-N 3.5Å; T315-D337 PolarHBondContact N-OD2 3.03Å; T315-D337 VanDerWaalsContact OG1-CB 3.25Å; T315-D337 WeakPolarHBondContact OG1-CB 3.45Å
316D98.1Very high98.2Very high59 Ų5944.9 Ų44.932%0.31623%0.231SC..SBendtrans-150.4-179.4-176.5-145.2-24.8000110.3D337D316-D337 HydrophobicContact CB-CB 3.74Å
317E98.5Very high98.2Very high76 Ų7642.3 Ų42.336%0.35522%0.217SC..  trans-55.7136.1-174.8-57.6174.5-173.800113.3A292 F319 G335 T336A292-E317 HydrophobicContact CB-CB 4.34Å; A292-E317 HydrophobicContact CB-CG 3.84Å; E317-F319 HydrophobicContact CB-CD2 4.45Å; E317-F319 HydrophobicContact CB-CE2 3.92Å; E317-F319 WeakPolarHBondContact OE2-CE2 3.16Å; E317-F319 WeakPolarHBondContact OE2-CZ 3.49Å; E317-G335 CarbonylContact O-C 3.58Å; E317-G335 WeakPolarHBondContact O-CA 3.49Å; E317-T336 PolarHBondContact O-N 3.08Å
318I98.8Very high98.2Very high0 Ų044.6 Ų44.60%023%0.229CC..EExtended strand (participates in β ladder)trans-94.6131.3175.8-62.8160.5000109N275 S291 K294 T295 V296 H314N275-I318 VanDerWaalsContact CB-O 3.31Å; N275-I318 WeakPolarHBondContact CB-O 3.19Å; N275-I318 PolarHBondContact ND2-O 3.47Å; S291-I318 PolarHBondContact O-N 3.36Å; S291-I318 VanDerWaalsContact O-N 3.1Å; K294-I318 VanDerWaalsContact C-CD1 3.49Å; T295-I318 VanDerWaalsContact C-CD1 3.43Å; T295-I318 WeakPolarHBondContact O-CD1 3.35Å; V296-I318 HydrophobicContact CG2-CD1 3.75Å; H314-I318 HydrophobicContact CB-CD1 4.07Å; H314-I318 HydrophobicContact CB-CG1 4Å
319F98Very high98.2Very high48 Ų4842.4 Ų42.421%0.21122%0.22CC..EExtended strand (participates in β ladder)trans-115-19.9-177.4-84.3-77.5000114.3N275 C276 E317 S334 T336 K374N275-F319 HydrophobicContact CB-CD1 4.24Å; C276-F319 WeakPolarHBondContact CB-O 3.32Å; E317-F319 HydrophobicContact CB-CD2 4.45Å; E317-F319 HydrophobicContact CB-CE2 3.92Å; E317-F319 WeakPolarHBondContact OE2-CE2 3.16Å; E317-F319 WeakPolarHBondContact OE2-CZ 3.49Å; F319-S334 PolarHBondContact N-O 2.98Å; F319-T336 VanDerWaalsContact CE2-OG1 3.25Å; F319-T336 WeakPolarHBondContact CE2-OG1 3.39Å; F319-K374 HydrophobicContact CD2-CD 4.48Å; F319-K374 VanDerWaalsContact CD2-CE 3.48Å; F319-K374 HydrophobicContact CE2-CD 4.45Å
320Q98.5Very high98.2Very high9 Ų940.3 Ų40.34%0.04221%0.21CC..EExtended strand (participates in β ladder)trans-141.2142.4179.3-174.358.9-83.600110.8C276 Q322 S333 S334 D377 F378C276-Q320 VanDerWaalsContact SG-C 3.52Å; Q320-Q322 HydrophobicContact CG-CG 4.31Å; Q320-S333 CarbonylContact O-C 3.57Å; Q320-S333 WeakPolarHBondContact O-CA 3.45Å; Q320-S334 PolarHBondContact N-O 2.86Å; Q320-S334 PolarHBondContact O-N 3.33Å; Q320-D377 PolarHBondContact NE2-OD1 2.84Å; Q320-F378 HydrophobicContact CB-CD1 3.91Å; Q320-F378 HydrophobicContact CB-CE1 3.72Å; Q320-F378 HydrophobicContact CG-CD1 3.56Å; Q320-F378 HydrophobicContact CG-CE1 3.36Å; Q320-F378 HydrophobicContact CG-CZ 4.16Å
321V98.8Very high98.2Very high0 Ų039 Ų390%020%0.201CC..EExtended strand (participates in β ladder)trans-139.4130.8173.268.60000108.9C276 S278 A288 V296 L331 A332C276-V321 HydrophobicContact CB-CG1 4.02Å; S278-V321 WeakPolarHBondContact CB-O 3.36Å; A288-V321 HydrophobicContact CB-CG2 4.07Å; V296-V321 HydrophobicContact CG1-CG2 4.01Å; V321-L331 HydrophobicContact CG2-CD1 3.49Å; V321-L331 VanDerWaalsContact CG2-CD1 3.49Å; V321-L331 HydrophobicContact CG2-CD2 3.96Å; V321-L331 HydrophobicContact CG2-CG 3.89Å; V321-A332 CarbonylContact C-O 3.59Å; V321-A332 VanDerWaalsContact CA-O 3.32Å; V321-A332 WeakPolarHBondContact CA-O 3.44Å
322Q98.8Very high98.2Very high35 Ų3539 Ų3916%0.16420%0.201CC..EExtended strand (participates in β ladder)trans-144131.5177.8-66.4-174.18.400111.7Q320 L331 A332 F378 W380Q320-Q322 HydrophobicContact CG-CG 4.31Å; Q322-L331 VanDerWaalsContact C-CD1 3.47Å; Q322-L331 WeakPolarHBondContact O-CD1 3.47Å; Q322-A332 PolarHBondContact N-O 3.25Å; Q322-A332 PolarHBondContact O-N 3.27Å; Q322-F378 HydrophobicContact CB-CE2 3.78Å; Q322-F378 HydrophobicContact CB-CZ 3.83Å; Q322-F378 HydrophobicContact CG-CE2 4.16Å; Q322-F378 HydrophobicContact CG-CZ 4.08Å; Q322-F378 PolarHBondContact NE2-O 3.17Å; Q322-F378 PolarHBondContact OE1-O 3.01Å; Q322-W380 PolarHBondContact O-NE1 2.85Å
323W98.8Very high98.3Very high12 Ų1233.2 Ų33.25%0.04517%0.174CC..EExtended strand (participates in β ladder)trans-67.9145.4168.9-69.297000111.3S278 F279 N280 P281 I286 A288 L298 L331 L345 W380S278-W323 PolarHBondContact O-NE1 2.85Å; F279-W323 VanDerWaalsContact O-CD1 3.22Å; N280-W323 HydrophobicContact CB-CD2 3.96Å; N280-W323 HydrophobicContact CB-CE3 4.43Å; N280-W323 HydrophobicContact CB-CG 4.26Å; N280-W323 HydrophobicContact CB-CZ2 4.23Å; N280-W323 WeakPolarHBondContact ND2-CZ3 3.5Å; P281-W323 VanDerWaalsContact CD-CB 3.5Å; P281-W323 HydrophobicContact CG-CB 4.29Å; I286-W323 HydrophobicContact CG2-CH2 3.96Å; I286-W323 HydrophobicContact CG2-CZ2 3.74Å; A288-W323 HydrophobicContact CB-CZ2 4Å; L298-W323 HydrophobicContact CD1-CH2 3.75Å; L298-W323 HydrophobicContact CD1-CZ2 3.71Å; W323-L331 HydrophobicContact CD2-CB 4.47Å; W323-L331 HydrophobicContact CD2-CD1 3.71Å; W323-L331 HydrophobicContact CE3-CB 4.06Å; W323-L331 HydrophobicContact CE3-CD1 4.16Å; W323-L331 HydrophobicContact CG-CD1 3.9Å; W323-L331 HydrophobicContact CH2-CB 4.48Å; W323-L331 HydrophobicContact CZ2-CD1 4.35Å; W323-L331 HydrophobicContact CZ2-CD2 4.41Å; W323-L331 HydrophobicContact CZ3-CB 4.07Å; W323-L345 HydrophobicContact CH2-CD1 3.88Å; W323-L345 HydrophobicContact CH2-CD2 3.71Å; W323-L345 HydrophobicContact CZ3-CD1 3.78Å; W323-L345 HydrophobicContact CZ3-CD2 4.17Å; W323-W380 VanDerWaalsContact O-CD1 3.27Å
324S98.6Very high98.3Very high0 Ų031.8 Ų31.80%016%0.164CC..  trans-60.3136.1167.5171.60000109.7H326 N327 I330S324-H326 PolarHBondContact O-N 2.65Å; S324-H326 PolarHBondContact OG-N 2.72Å; S324-H326 VanDerWaalsContact OG-N 3.11Å; S324-N327 PolarHBondContact OG-N 3.46Å; S324-N327 VanDerWaalsContact OG-N 3.15Å; S324-I330 WeakPolarHBondContact CB-O 3.44Å; S324-I330 PolarHBondContact N-O 3.38Å
325P97.7Very high98.2Very high51 Ų5131.2 Ų31.233%0.33116%0.161SC..SBendtrans-78.5-3.3173.132.5-34.1000112.8F282 W380F282-P325 VanDerWaalsContact CZ-O 3.28Å; F282-P325 WeakPolarHBondContact CZ-O 3.37Å; P325-W380 VanDerWaalsContact CD-CB 3.45Å; P325-W380 HydrophobicContact CG-CB 3.94Å
326H97.8Very high98.2Very high58 Ų5829.1 Ų29.127%0.26915%0.148SC..SBendtrans-117.2-26.6-175.7-55.3114.3000114.2S324 N381 P382 P385S324-H326 PolarHBondContact O-N 2.65Å; S324-H326 PolarHBondContact OG-N 2.72Å; S324-H326 VanDerWaalsContact OG-N 3.11Å; H326-N381 PolarHBondContact CE1-O 2.8Å; H326-P382 PolarHBondContact NE2-O 2.88Å; H326-P385 WeakPolarHBondContact ND1-CA 3.45Å
327N97.8Very high98.2Very high56 Ų5626.5 Ų26.530%0.29913%0.134SC..  trans-130.7122.6-174.5-62.389.5000110.8S324 T329 I330S324-N327 PolarHBondContact OG-N 3.46Å; S324-N327 VanDerWaalsContact OG-N 3.15Å; N327-T329 VanDerWaalsContact C-N 3.28Å; N327-T329 PolarHBondContact O-N 3.02Å; N327-I330 HydrophobicContact CB-CB 3.94Å; N327-I330 HydrophobicContact CB-CG1 3.48Å; N327-I330 VanDerWaalsContact CB-CG1 3.48Å; N327-I330 PolarHBondContact O-N 2.89Å
328E97.5Very high98.1Very high126 Ų12627 Ų2759%0.58913%0.133SC*.THydrogen-bonded Turntrans-65.9-23.9-17566-154.8-143.700115.4N280 F282N280-E328 PolarHBondContact ND2-O 2.71Å; F282-E328 HydrophobicContact CB-CB 3.59Å; F282-E328 VanDerWaalsContact CD2-CA 3.46Å; F282-E328 HydrophobicContact CD2-CB 3.73Å; F282-E328 HydrophobicContact CG-CB 3.75Å
329T98Very high98Very high42 Ų4231.3 Ų31.326%0.25815%0.149SC..THydrogen-bonded Turntrans-95.4-3.6-179.965.10000113.1N327 D344 L345N327-T329 VanDerWaalsContact C-N 3.28Å; N327-T329 PolarHBondContact O-N 3.02Å; T329-D344 VanDerWaalsContact CB-OD1 3.3Å; T329-D344 WeakPolarHBondContact CB-OD1 3.42Å; T329-D344 PolarHBondContact OG1-OD1 3.37Å; T329-L345 WeakPolarHBondContact O-CB 3.35Å; T329-L345 WeakPolarHBondContact O-CD1 3.5Å; T329-L345 PolarHBondContact O-N 2.53Å
330I98.7Very high98.1Very high3 Ų329 Ų292%0.01514%0.139CC..EExtended strand (participates in β ladder)trans-103127.5-171.4-56.6-60.8000110.9S324 N327 V342 W343 D344 L365 W380 W386S324-I330 WeakPolarHBondContact CB-O 3.44Å; S324-I330 PolarHBondContact N-O 3.38Å; N327-I330 HydrophobicContact CB-CB 3.94Å; N327-I330 HydrophobicContact CB-CG1 3.48Å; N327-I330 VanDerWaalsContact CB-CG1 3.48Å; N327-I330 PolarHBondContact O-N 2.89Å; I330-V342 HydrophobicContact CG2-CG1 3.7Å; I330-W343 WeakPolarHBondContact CA-O 3.13Å; I330-D344 HydrophobicContact CD1-CB 3.63Å; I330-L365 HydrophobicContact CD1-CD2 4.13Å; I330-W380 HydrophobicContact CG2-CH2 3.83Å; I330-W380 HydrophobicContact CG2-CZ2 3.94Å; I330-W386 HydrophobicContact CB-CH2 4.48Å; I330-W386 HydrophobicContact CD1-CH2 3.63Å; I330-W386 HydrophobicContact CD1-CZ3 4.12Å; I330-W386 HydrophobicContact CG1-CH2 3.56Å; I330-W386 HydrophobicContact CG1-CZ2 4.41Å; I330-W386 HydrophobicContact CG1-CZ3 4.02Å; I330-W386 HydrophobicContact CG2-CH2 4.22Å; I330-W386 HydrophobicContact CG2-CZ3 3.77Å
331L98.6Very high98.1Very high0 Ų028.6 Ų28.60%014%0.137CC..EExtended strand (participates in β ladder)trans-129.1147.4178.2-178.864.3000109.1A288 V296 F311 V321 Q322 W323 V342 W343 L345A288-L331 HydrophobicContact CB-CD1 4.22Å; A288-L331 HydrophobicContact CB-CD2 3.67Å; V296-L331 HydrophobicContact CG1-CD2 3.88Å; F311-L331 HydrophobicContact CE2-CD2 4.23Å; V321-L331 HydrophobicContact CG2-CD1 3.49Å; V321-L331 VanDerWaalsContact CG2-CD1 3.49Å; V321-L331 HydrophobicContact CG2-CD2 3.96Å; V321-L331 HydrophobicContact CG2-CG 3.89Å; Q322-L331 VanDerWaalsContact C-CD1 3.47Å; Q322-L331 WeakPolarHBondContact O-CD1 3.47Å; W323-L331 HydrophobicContact CD2-CB 4.47Å; W323-L331 HydrophobicContact CD2-CD1 3.71Å; W323-L331 HydrophobicContact CE3-CB 4.06Å; W323-L331 HydrophobicContact CE3-CD1 4.16Å; W323-L331 HydrophobicContact CG-CD1 3.9Å; W323-L331 HydrophobicContact CH2-CB 4.48Å; W323-L331 HydrophobicContact CZ2-CD1 4.35Å; W323-L331 HydrophobicContact CZ2-CD2 4.41Å; W323-L331 HydrophobicContact CZ3-CB 4.07Å; L331-V342 CarbonylContact O-C 3.55Å; L331-V342 WeakPolarHBondContact O-CA 3.32Å; L331-W343 HydrophobicContact CB-CB 4.4Å; L331-W343 PolarHBondContact N-O 3.08Å; L331-W343 PolarHBondContact O-N 2.91Å; L331-L345 HydrophobicContact CB-CD1 4.24Å
332A98.9Very high98.1Very high0 Ų028.6 Ų28.60%014%0.137CC..EExtended strand (participates in β ladder)trans-123.5152.2168.300000111.1V321 Q322 L340 H341 V342 F378 W380 I388V321-A332 CarbonylContact C-O 3.59Å; V321-A332 VanDerWaalsContact CA-O 3.32Å; V321-A332 WeakPolarHBondContact CA-O 3.44Å; Q322-A332 PolarHBondContact N-O 3.25Å; Q322-A332 PolarHBondContact O-N 3.27Å; A332-L340 HydrophobicContact CB-CD2 3.97Å; A332-H341 CarbonylContact C-O 3.56Å; A332-H341 WeakPolarHBondContact CA-O 3.46Å; A332-V342 HydrophobicContact CB-CG2 4.34Å; A332-F378 HydrophobicContact CB-CE2 3.58Å; A332-F378 HydrophobicContact CB-CZ 3.65Å; A332-F378 WeakPolarHBondContact O-CZ 3.42Å; A332-W380 HydrophobicContact CB-CZ2 3.55Å; A332-I388 HydrophobicContact CB-CD1 4.47Å
333S98.9Very high98.1Very high0 Ų026.9 Ų26.90%013%0.129CC..EExtended strand (participates in β ladder)trans-143.2148.6173.659.30000112.1H314 Q320 L340 H341 W343H314-S333 PolarHBondContact CD2-OG 3Å; H314-S333 PolarHBondContact NE2-O 3.28Å; H314-S333 PolarHBondContact NE2-OG 3.32Å; Q320-S333 CarbonylContact O-C 3.57Å; Q320-S333 WeakPolarHBondContact O-CA 3.45Å; S333-L340 CarbonylContact O-C 3.45Å; S333-L340 VanDerWaalsContact O-CA 3.27Å; S333-L340 WeakPolarHBondContact O-CA 3.18Å; S333-H341 PolarHBondContact N-O 3.2Å; S333-H341 PolarHBondContact O-N 2.77Å; S333-W343 PolarHBondContact OG-NE1 3.42Å
334S98.7Very high98.1Very high0 Ų027.1 Ų27.10%013%0.131CC..EExtended strand (participates in β ladder)trans-143.3159.8179.170.70000112.6F319 Q320 R339 I375 F378F319-S334 PolarHBondContact N-O 2.98Å; Q320-S334 PolarHBondContact N-O 2.86Å; Q320-S334 PolarHBondContact O-N 3.33Å; S334-R339 WeakPolarHBondContact CA-O 3.49Å; S334-I375 WeakPolarHBondContact OG-CG2 3.38Å; S334-F378 VanDerWaalsContact OG-CD1 3.23Å; S334-F378 WeakPolarHBondContact OG-CD1 3.37Å
335G95.6Very high98Very high0 Ų028.7 Ų28.70%014%0.14CC..EExtended strand (participates in β ladder)trans-169.9-153.4-179.100000116.4E317 D337 R338 I375E317-G335 CarbonylContact O-C 3.58Å; E317-G335 WeakPolarHBondContact O-CA 3.49Å; G335-D337 VanDerWaalsContact C-N 3.28Å; G335-D337 PolarHBondContact O-N 3.45Å; G335-R338 PolarHBondContact O-N 2.94Å; G335-I375 PolarHBondContact O-N 2.89Å
336T97.8Very high98Very high36 Ų3629.8 Ų29.822%0.22115%0.149CC..THydrogen-bonded Turntrans-69.5-23.7-175-55.60000113E317 F319 R338E317-T336 PolarHBondContact O-N 3.08Å; F319-T336 VanDerWaalsContact CE2-OG1 3.25Å; F319-T336 WeakPolarHBondContact CE2-OG1 3.39Å; T336-R338 PolarHBondContact O-N 2.88Å; T336-R338 VanDerWaalsContact O-N 3.07Å
337D96.7Very high97.9Very high4 Ų428.7 Ų28.72%0.02114%0.143CC..THydrogen-bonded Turntrans-70.7-1.5177.566.73.4000114.1H314 T315 D316 G335 R339 H341H314-D337 VanDerWaalsContact CA-OD2 3.31Å; H314-D337 WeakPolarHBondContact CA-OD2 3.19Å; H314-D337 IonicContact CE1-OD1 2.79Å; H314-D337 IonicContact CE1-OD2 3.86Å; H314-D337 IonicContact CG-OD2 2.88Å; H314-D337 IonicContact ND1-OD1 2.8Å; H314-D337 PolarHBondContact ND1-OD1 2.77Å; H314-D337 IonicContact ND1-OD2 3.11Å; H314-D337 PolarHBondContact ND1-OD2 3.13Å; T315-D337 PolarHBondContact N-OD2 3.03Å; T315-D337 VanDerWaalsContact OG1-CB 3.25Å; T315-D337 WeakPolarHBondContact OG1-CB 3.45Å; D316-D337 HydrophobicContact CB-CB 3.74Å; G335-D337 VanDerWaalsContact C-N 3.28Å; G335-D337 PolarHBondContact O-N 3.45Å; D337-R339 PolarHBondContact O-N 2.94Å; D337-R339 WeakPolarHBondContact OD1-CB 3.27Å; D337-R339 PolarHBondContact OD1-N 2.89Å; D337-H341 IonicContact OD2-CE1 3.82Å
338R97.4Very high97.9Very high86 Ų8629 Ų2933%0.32514%0.144SC..SBendtrans69.616.5178.1-41.1174.7-72.7-71.2-6113.1G335 T336 T372 A373G335-R338 PolarHBondContact O-N 2.94Å; T336-R338 PolarHBondContact O-N 2.88Å; T336-R338 VanDerWaalsContact O-N 3.07Å; R338-T372 VanDerWaalsContact CD-C 3.44Å; R338-T372 WeakPolarHBondContact CD-O 3.4Å; R338-A373 WeakPolarHBondContact CB-O 3.46Å; R338-A373 VanDerWaalsContact CG-C 3.48Å; R338-A373 WeakPolarHBondContact CG-O 3.46Å
339R97.5Very high97.8Very high91 Ų9126.2 Ų26.234%0.34315%0.149SC..  trans-111145.5179.9-53.4-173175.2-175.2-2.1109.7S334 D337 H368 L369S334-R339 WeakPolarHBondContact CA-O 3.49Å; D337-R339 PolarHBondContact O-N 2.94Å; D337-R339 WeakPolarHBondContact OD1-CB 3.27Å; D337-R339 PolarHBondContact OD1-N 2.89Å; R339-H368 WeakPolarHBondContact CA-O 3.38Å; R339-L369 HydrophobicContact CB-CD2 4.2Å; R339-L369 HydrophobicContact CG-CD2 3.55Å
340L98.7Very high97.7Very high0 Ų028.9 Ų28.90%016%0.158CC..EExtended strand (participates in β ladder)trans-115.3112.3163.7-174.6161.9000107.6A332 S333 V342 H368 I375 F378 I388 W400A332-L340 HydrophobicContact CB-CD2 3.97Å; S333-L340 CarbonylContact O-C 3.45Å; S333-L340 VanDerWaalsContact O-CA 3.27Å; S333-L340 WeakPolarHBondContact O-CA 3.18Å; L340-V342 HydrophobicContact CD2-CG2 3.92Å; L340-H368 HydrophobicContact CB-CB 4.2Å; L340-H368 PolarHBondContact N-O 2.98Å; L340-H368 VanDerWaalsContact N-O 3.12Å; L340-H368 PolarHBondContact O-N 3.27Å; L340-I375 HydrophobicContact CB-CD1 3.91Å; L340-F378 HydrophobicContact CD1-CB 3.67Å; L340-F378 HydrophobicContact CD1-CD1 3.8Å; L340-F378 HydrophobicContact CD1-CD2 3.83Å; L340-F378 HydrophobicContact CD1-CE1 4.37Å; L340-F378 HydrophobicContact CD1-CE2 4.42Å; L340-F378 HydrophobicContact CD1-CG 3.48Å; L340-F378 VanDerWaalsContact CD1-CG 3.48Å; L340-I388 HydrophobicContact CD1-CG2 4.07Å; L340-I388 HydrophobicContact CD2-CD1 4.09Å; L340-W400 HydrophobicContact CD1-CZ2 4.01Å; L340-W400 HydrophobicContact CD2-CH2 3.82Å; L340-W400 HydrophobicContact CD2-CZ2 3.71Å; L340-W400 HydrophobicContact CG-CZ2 4.29Å
341H98.7Very high97.5Very high0 Ų036.9 Ų36.90%020%0.202CC..EExtended strand (participates in β ladder)trans-91.2137.7176.7-63.497.4000109.2H314 A332 S333 D337 W343 L364 F366H314-H341 AromaticContact CD2-ND1 3.38Å; H314-H341 PolarHBondContact CD2-ND1 2.88Å; H314-H341 AromaticContact CE1-CE1 3.74Å; H314-H341 AromaticContact CE1-ND1 3Å; H314-H341 PolarHBondContact CE1-ND1 3.21Å; H314-H341 AromaticContact CG-CE1 3.81Å; H314-H341 AromaticContact CG-ND1 3.48Å; H314-H341 AromaticContact ND1-CE1 3.53Å; H314-H341 AromaticContact ND1-ND1 3.23Å; H314-H341 PolarHBondContact ND1-ND1 2.95Å; H314-H341 AromaticContact NE2-CG 3.88Å; H314-H341 AromaticContact NE2-ND1 3.05Å; H314-H341 PolarHBondContact NE2-ND1 2.83Å; A332-H341 CarbonylContact C-O 3.56Å; A332-H341 WeakPolarHBondContact CA-O 3.46Å; S333-H341 PolarHBondContact N-O 3.2Å; S333-H341 PolarHBondContact O-N 2.77Å; D337-H341 IonicContact OD2-CE1 3.82Å; H341-W343 HydrophobicContact CB-CD2 4.39Å; H341-W343 HydrophobicContact CB-CH2 4.31Å; H341-W343 HydrophobicContact CB-CZ2 3.57Å; H341-L364 HydrophobicContact CB-CD1 3.8Å; H341-L364 VanDerWaalsContact CD2-CD1 3.46Å; H341-L364 WeakPolarHBondContact CD2-CD1 3.36Å; H341-F366 CarbonylContact C-O 3.15Å; H341-F366 WeakPolarHBondContact CA-O 3.37Å
342V98.8Very high97.3Very high0 Ų040.7 Ų40.70%022%0.219CC..EExtended strand (participates in β ladder)trans-109128.1167.7-1740000107.2I330 L331 A332 L340 L365 F366 W380 W386 I388 W400 M402I330-V342 HydrophobicContact CG2-CG1 3.7Å; L331-V342 CarbonylContact O-C 3.55Å; L331-V342 WeakPolarHBondContact O-CA 3.32Å; A332-V342 HydrophobicContact CB-CG2 4.34Å; L340-V342 HydrophobicContact CD2-CG2 3.92Å; V342-L365 HydrophobicContact CG1-CD2 4.36Å; V342-L365 WeakPolarHBondContact O-CB 3.49Å; V342-L365 PolarHBondContact O-N 3.24Å; V342-F366 HydrophobicContact CB-CB 4.16Å; V342-F366 HydrophobicContact CG2-CB 4.44Å; V342-F366 PolarHBondContact N-O 2.75Å; V342-F366 PolarHBondContact O-N 3.36Å; V342-F366 VanDerWaalsContact O-N 3.11Å; V342-W380 HydrophobicContact CG1-CH2 3.99Å; V342-W380 HydrophobicContact CG1-CZ2 4.28Å; V342-W380 HydrophobicContact CG2-CH2 4.4Å; V342-W386 HydrophobicContact CG1-CZ3 4.49Å; V342-I388 HydrophobicContact CG2-CD1 4.38Å; V342-W400 HydrophobicContact CG2-CH2 4.25Å; V342-M402 HydrophobicContact CB-CE 4.15Å; V342-M402 HydrophobicContact CG1-CE 4.07Å; V342-M402 HydrophobicContact CG2-CE 3.8Å
343W98.7Very high97.1Very high0 Ų043.1 Ų43.10%024%0.236CC..EExtended strand (participates in β ladder)trans-112.5141.7-175.1-46.293000109.9F311 H314 I330 L331 S333 H341 P361 E363 L364F311-W343 HydrophobicContact CB-CD2 4.01Å; F311-W343 HydrophobicContact CB-CE3 3.91Å; F311-W343 HydrophobicContact CB-CH2 3.93Å; F311-W343 HydrophobicContact CB-CZ2 4.08Å; F311-W343 HydrophobicContact CB-CZ3 3.87Å; F311-W343 HydrophobicContact CD1-CB 4.04Å; F311-W343 AromaticContact CD1-CD2 3.91Å; F311-W343 HydrophobicContact CD1-CD2 3.91Å; F311-W343 AromaticContact CD1-CE3 3.77Å; F311-W343 HydrophobicContact CD1-CE3 3.77Å; F311-W343 HydrophobicContact CD1-CG 4.05Å; F311-W343 HydrophobicContact CD1-CZ3 4.45Å; F311-W343 HydrophobicContact CE1-CB 4.08Å; F311-W343 HydrophobicContact CG-CD2 4.2Å; F311-W343 HydrophobicContact CG-CE3 4.25Å; F311-W343 HydrophobicContact CG-CG 4.47Å; H314-W343 AromaticContact CD2-CZ2 3.93Å; I330-W343 WeakPolarHBondContact CA-O 3.13Å; L331-W343 HydrophobicContact CB-CB 4.4Å; L331-W343 PolarHBondContact N-O 3.08Å; L331-W343 PolarHBondContact O-N 2.91Å; S333-W343 PolarHBondContact OG-NE1 3.42Å; H341-W343 HydrophobicContact CB-CD2 4.39Å; H341-W343 HydrophobicContact CB-CH2 4.31Å; H341-W343 HydrophobicContact CB-CZ2 3.57Å; W343-P361 HydrophobicContact CZ3-CG 4.25Å; W343-E363 CarbonylContact C-O 3.07Å; W343-E363 WeakPolarHBondContact CA-O 3.33Å; W343-E363 HydrophobicContact CE3-CG 4.31Å; W343-L364 HydrophobicContact CE3-CB 4.16Å; W343-L364 HydrophobicContact CE3-CD1 4.06Å; W343-L364 HydrophobicContact CH2-CD1 4.39Å; W343-L364 HydrophobicContact CZ3-CB 4.03Å; W343-L364 HydrophobicContact CZ3-CD1 4Å
344D98.3Very high96.9Very high16 Ų1649.5 Ų49.59%0.08628%0.275CS..EExtended strand (participates in β ladder)trans-119.7108.4171.7-173.76.4000111T329 I330 S346 K347 E363 L365T329-D344 VanDerWaalsContact CB-OD1 3.3Å; T329-D344 WeakPolarHBondContact CB-OD1 3.42Å; T329-D344 PolarHBondContact OG1-OD1 3.37Å; I330-D344 HydrophobicContact CD1-CB 3.63Å; D344-S346 VanDerWaalsContact CG-OG 3.29Å; D344-S346 PolarHBondContact O-N 3.38Å; D344-S346 PolarHBondContact OD1-N 2.99Å; D344-S346 VanDerWaalsContact OD1-N 3.13Å; D344-S346 PolarHBondContact OD1-OG 3.24Å; D344-S346 PolarHBondContact OD2-OG 3.32Å; D344-S346 VanDerWaalsContact OD2-OG 3.12Å; D344-K347 HydrophobicContact CB-CG 4.33Å; D344-K347 PolarHBondContact O-N 2.94Å; D344-K347 VanDerWaalsContact O-N 3.17Å; D344-E363 PolarHBondContact N-O 3.13Å; D344-E363 VanDerWaalsContact O-CB 3.28Å; D344-E363 WeakPolarHBondContact O-CB 3.27Å; D344-L365 HydrophobicContact CB-CB 4.19Å; D344-L365 HydrophobicContact CB-CD2 4.35Å
345L97.6Very high96.6Very high33 Ų3357.1 Ų57.117%0.17331%0.31CS..G310 helixtrans-63.7-23.8-178-8178.6000113.1L298 F311 W323 T329 L331 K347 I348L298-L345 HydrophobicContact CD1-CD2 3.9Å; L298-L345 HydrophobicContact CD2-CD2 3.49Å; L298-L345 VanDerWaalsContact CD2-CD2 3.49Å; L298-L345 HydrophobicContact CG-CD2 4.36Å; F311-L345 HydrophobicContact CE1-CD1 4.09Å; F311-L345 HydrophobicContact CE1-CG 4.19Å; F311-L345 HydrophobicContact CZ-CD1 3.69Å; F311-L345 HydrophobicContact CZ-CD2 4.27Å; F311-L345 HydrophobicContact CZ-CG 3.74Å; W323-L345 HydrophobicContact CH2-CD1 3.88Å; W323-L345 HydrophobicContact CH2-CD2 3.71Å; W323-L345 HydrophobicContact CZ3-CD1 3.78Å; W323-L345 HydrophobicContact CZ3-CD2 4.17Å; T329-L345 WeakPolarHBondContact O-CB 3.35Å; T329-L345 WeakPolarHBondContact O-CD1 3.5Å; T329-L345 PolarHBondContact O-N 2.53Å; L331-L345 HydrophobicContact CB-CD1 4.24Å; L345-K347 PolarHBondContact O-N 3.38Å; L345-I348 HydrophobicContact CB-CD1 4.15Å; L345-I348 HydrophobicContact CG-CD1 4.06Å; L345-I348 WeakPolarHBondContact O-CG1 3.39Å; L345-I348 PolarHBondContact O-N 2.6Å
346S97Very high96.5Very high75 Ų7561.1 Ų61.152%0.52433%0.332SS..G310 helixtrans-69.6-19.2178.8570000113.1D344D344-S346 VanDerWaalsContact CG-OG 3.29Å; D344-S346 PolarHBondContact O-N 3.38Å; D344-S346 PolarHBondContact OD1-N 2.99Å; D344-S346 VanDerWaalsContact OD1-N 3.13Å; D344-S346 PolarHBondContact OD1-OG 3.24Å; D344-S346 PolarHBondContact OD2-OG 3.32Å; D344-S346 VanDerWaalsContact OD2-OG 3.12Å
347K96.2Very high96.3Very high35 Ų3562.1 Ų62.115%0.15234%0.344CS..G310 helixtrans-92.53.1179.9-52.8-161.4-175.2-143.70113.6D344 L345 G349 E350 S362 E409D344-K347 HydrophobicContact CB-CG 4.33Å; D344-K347 PolarHBondContact O-N 2.94Å; D344-K347 VanDerWaalsContact O-N 3.17Å; L345-K347 PolarHBondContact O-N 3.38Å; K347-G349 PolarHBondContact O-N 2.83Å; K347-G349 VanDerWaalsContact O-N 3.12Å; K347-E350 HydrophobicContact CB-CG 4.32Å; K347-E350 PolarHBondContact O-N 2.77Å; K347-E350 VanDerWaalsContact O-N 3.14Å; K347-S362 WeakPolarHBondContact CB-O 3.38Å; K347-S362 WeakPolarHBondContact O-CB 3.32Å; K347-S362 PolarHBondContact O-OG 2.83Å; K347-E409 IonicContact NZ-OE1 2.71Å; K347-E409 PolarHBondContact NZ-OE1 3.32Å
348I97.2Very high96.1Very high63 Ų6366 Ų6632%0.32338%0.376SS..THydrogen-bonded Turntrans-60.5119.1178-68.4170.4000109.7H309 F311 L345 E363H309-I348 HydrophobicContact CB-CD1 4.39Å; F311-I348 HydrophobicContact CE1-CD1 4.16Å; F311-I348 HydrophobicContact CZ-CD1 4.31Å; L345-I348 HydrophobicContact CB-CD1 4.15Å; L345-I348 HydrophobicContact CG-CD1 4.06Å; L345-I348 WeakPolarHBondContact O-CG1 3.39Å; L345-I348 PolarHBondContact O-N 2.6Å; I348-E363 HydrophobicContact CG1-CB 3.71Å; I348-E363 HydrophobicContact CG1-CG 4.04Å
349G95.1Very high95.8Very high67 Ų6768.2 Ų68.269%0.69140%0.395SS*.THydrogen-bonded Turntrans82.514.2177.400000114.5K347 S362K347-G349 PolarHBondContact O-N 2.83Å; K347-G349 VanDerWaalsContact O-N 3.12Å; G349-S362 PolarHBondContact N-OG 2.94Å
350E95.7Very high95.7Very high97 Ų9764.6 Ų64.645%0.45339%0.386SS..  trans-67.6142.8167.8-72.7-174.6172.100111.2K347 Q352K347-E350 HydrophobicContact CB-CG 4.32Å; K347-E350 PolarHBondContact O-N 2.77Å; K347-E350 VanDerWaalsContact O-N 3.14Å; E350-Q352 PolarHBondContact O-N 3.01Å
351D95.2Very high95.6Very high172 Ų17266.2 Ų66.292%0.9240%0.396SS*.  trans-71.4125.7177-72.6-40.9000110.3
352Q94.8Very high95.5Very high79 Ų7967 Ų6737%0.36940%0.402SS..  trans-109.8155.6176.7-71.5178.5-69.600111.9E350 D356 A357 G360 S362E350-Q352 PolarHBondContact O-N 3.01Å; Q352-D356 HydrophobicContact CB-CB 4.21Å; Q352-D356 HydrophobicContact CG-CB 4.49Å; Q352-A357 HydrophobicContact CB-CB 4.28Å; Q352-G360 PolarHBondContact NE2-O 3.36Å; Q352-G360 PolarHBondContact OE1-O 3.06Å; Q352-S362 VanDerWaalsContact CD-CA 3.44Å
353S94.9Very high95.5Very high52 Ų5267.5 Ų67.536%0.36440%0.404SS..  trans-67.2162.9165.182.60000110.4E355 D356 A357S353-E355 PolarHBondContact O-N 3.02Å; S353-E355 PolarHBondContact OG-N 3.48Å; S353-D356 WeakPolarHBondContact CB-OD2 3.5Å; S353-D356 PolarHBondContact O-N 3.47Å; S353-D356 PolarHBondContact OG-N 3.16Å; S353-D356 VanDerWaalsContact OG-N 3.15Å; S353-D356 PolarHBondContact OG-OD2 3.33Å; S353-A357 WeakPolarHBondContact O-CB 3.27Å; S353-A357 PolarHBondContact O-N 2.95Å
354V93.9Very high95.4Very high134 Ų13469.1 Ų69.181%0.81241%0.413SS*.THydrogen-bonded Turntrans-63.4-29.1176.7-179.50000111.6A358V354-A358 PolarHBondContact O-N 3.48Å
355E93.8Very high95.4Very high159 Ų15969.6 Ų69.674%0.74342%0.415SS*.THydrogen-bonded Turntrans-72.3-48.2178.4-66.1172.6-175.600110S353 A357 A358S353-E355 PolarHBondContact O-N 3.02Å; S353-E355 PolarHBondContact OG-N 3.48Å; E355-A357 PolarHBondContact O-N 2.89Å; E355-A358 WeakPolarHBondContact O-CB 3.47Å; E355-A358 PolarHBondContact O-N 3.26Å; E355-A358 VanDerWaalsContact O-N 3.14Å
356D92.7Very high95.4Very high84 Ų8468.7 Ų68.745%0.44941%0.41SS..Hα-helixtrans-66.2-39.5179.7-54.2-49.5000112Q352 S353 A358 D359 G360Q352-D356 HydrophobicContact CB-CB 4.21Å; Q352-D356 HydrophobicContact CG-CB 4.49Å; S353-D356 WeakPolarHBondContact CB-OD2 3.5Å; S353-D356 PolarHBondContact O-N 3.47Å; S353-D356 PolarHBondContact OG-N 3.16Å; S353-D356 VanDerWaalsContact OG-N 3.15Å; S353-D356 PolarHBondContact OG-OD2 3.33Å; D356-A358 PolarHBondContact O-N 3.01Å; D356-A358 VanDerWaalsContact O-N 3.17Å; D356-D359 PolarHBondContact O-N 3.12Å; D356-G360 PolarHBondContact O-N 3.23Å
357A93.1Very high95.4Very high58 Ų5866.6 Ų66.648%0.47940%0.397SS..Hα-helixtrans-64.9-18176.900000113.3Q352 S353 E355Q352-A357 HydrophobicContact CB-CB 4.28Å; S353-A357 WeakPolarHBondContact O-CB 3.27Å; S353-A357 PolarHBondContact O-N 2.95Å; E355-A357 PolarHBondContact O-N 2.89Å
358A92.9Very high95.4Very high84 Ų8465 Ų6569%0.69439%0.39SS*.Hα-helixtrans-78.4-23.5173.400000112.6V354 E355 D356V354-A358 PolarHBondContact O-N 3.48Å; E355-A358 WeakPolarHBondContact O-CB 3.47Å; E355-A358 PolarHBondContact O-N 3.26Å; E355-A358 VanDerWaalsContact O-N 3.14Å; D356-A358 PolarHBondContact O-N 3.01Å; D356-A358 VanDerWaalsContact O-N 3.17Å
359D91.5Very high95.3Very high134 Ų13465.1 Ų65.172%0.71739%0.391SS*.Hα-helixtrans-85.9-25.7178.8-71.8-26.7000112.4D356D356-D359 PolarHBondContact O-N 3.12Å
360G94.1Very high95.3Very high15 Ų1562 Ų6216%0.15536%0.359CS..  trans160.8177.8175.200000112.9Q352 D356Q352-G360 PolarHBondContact NE2-O 3.36Å; Q352-G360 PolarHBondContact OE1-O 3.06Å; D356-G360 PolarHBondContact O-N 3.23Å
361P97.2Very high95.3Very high33 Ų3357.7 Ų57.721%0.21434%0.339CS..  trans-69.4159.7176.234.6-38.4000111.2E312 W343 E363 L364E312-P361 WeakPolarHBondContact O-CD 3.43Å; E312-P361 WeakPolarHBondContact O-CG 3.37Å; W343-P361 HydrophobicContact CZ3-CG 4.25Å; P361-E363 HydrophobicContact CG-CG 4.49Å; P361-E363 PolarHBondContact O-N 2.78Å; P361-E363 VanDerWaalsContact O-N 3.17Å; P361-L364 HydrophobicContact CG-CB 4.17Å; P361-L364 WeakPolarHBondContact O-CB 3.39Å; P361-L364 PolarHBondContact O-N 2.91Å
362S96.9Very high95.4Very high17 Ų1751.4 Ų51.412%0.11931%0.307CS..THydrogen-bonded Turntrans-56.2-33-176.4440000114.2K347 G349 Q352 L364K347-S362 WeakPolarHBondContact CB-O 3.38Å; K347-S362 WeakPolarHBondContact O-CB 3.32Å; K347-S362 PolarHBondContact O-OG 2.83Å; G349-S362 PolarHBondContact N-OG 2.94Å; Q352-S362 VanDerWaalsContact CD-CA 3.44Å; S362-L364 VanDerWaalsContact C-N 3.28Å; S362-L364 PolarHBondContact O-N 2.89Å
363E97.9Very high95.5Very high11 Ų1148.7 Ų48.75%0.05130%0.297CS..THydrogen-bonded Turntrans-79.4-5.817967.4-84.6-16400114H309 F311 W343 D344 I348 P361 L365H309-E363 IonicContact CD2-OE1 2.86Å; H309-E363 IonicContact CE1-OE1 2.81Å; H309-E363 IonicContact NE2-OE1 3.86Å; H309-E363 PolarHBondContact NE2-OE1 3.49Å; F311-E363 HydrophobicContact CD1-CG 3.64Å; F311-E363 HydrophobicContact CE1-CB 4.47Å; F311-E363 HydrophobicContact CE1-CG 3.9Å; W343-E363 CarbonylContact C-O 3.07Å; W343-E363 WeakPolarHBondContact CA-O 3.33Å; W343-E363 HydrophobicContact CE3-CG 4.31Å; D344-E363 PolarHBondContact N-O 3.13Å; D344-E363 VanDerWaalsContact O-CB 3.28Å; D344-E363 WeakPolarHBondContact O-CB 3.27Å; I348-E363 HydrophobicContact CG1-CB 3.71Å; I348-E363 HydrophobicContact CG1-CG 4.04Å; P361-E363 HydrophobicContact CG-CG 4.49Å; P361-E363 PolarHBondContact O-N 2.78Å; P361-E363 VanDerWaalsContact O-N 3.17Å; E363-L365 PolarHBondContact O-N 2.92Å; E363-L365 VanDerWaalsContact O-N 3.15Å
364L97.9Very high95.6Very high34 Ų3448.6 Ų48.618%0.17829%0.29CS..EExtended strand (participates in β ladder)trans-78.497172.1177.159.8000110S313 H341 W343 P361 S362S313-L364 WeakPolarHBondContact OG-CD2 3.5Å; H341-L364 HydrophobicContact CB-CD1 3.8Å; H341-L364 VanDerWaalsContact CD2-CD1 3.46Å; H341-L364 WeakPolarHBondContact CD2-CD1 3.36Å; W343-L364 HydrophobicContact CE3-CB 4.16Å; W343-L364 HydrophobicContact CE3-CD1 4.06Å; W343-L364 HydrophobicContact CH2-CD1 4.39Å; W343-L364 HydrophobicContact CZ3-CB 4.03Å; W343-L364 HydrophobicContact CZ3-CD1 4Å; P361-L364 HydrophobicContact CG-CB 4.17Å; P361-L364 WeakPolarHBondContact O-CB 3.39Å; P361-L364 PolarHBondContact O-N 2.91Å; S362-L364 VanDerWaalsContact C-N 3.28Å; S362-L364 PolarHBondContact O-N 2.89Å
365L97.2Very high95.8Very high25 Ų2542.2 Ų42.213%0.13125%0.252CS..EExtended strand (participates in β ladder)trans-76.1-45-177.1-179.165.7000112.5I330 V342 D344 E363 W386 M402 I406I330-L365 HydrophobicContact CD1-CD2 4.13Å; V342-L365 HydrophobicContact CG1-CD2 4.36Å; V342-L365 WeakPolarHBondContact O-CB 3.49Å; V342-L365 PolarHBondContact O-N 3.24Å; D344-L365 HydrophobicContact CB-CB 4.19Å; D344-L365 HydrophobicContact CB-CD2 4.35Å; E363-L365 PolarHBondContact O-N 2.92Å; E363-L365 VanDerWaalsContact O-N 3.15Å; L365-W386 HydrophobicContact CD2-CH2 4Å; L365-W386 HydrophobicContact CD2-CZ3 3.88Å; L365-M402 HydrophobicContact CD2-SD 4.4Å; L365-I406 HydrophobicContact CD1-CG2 4.22Å; L365-I406 HydrophobicContact CG-CG2 4.31Å
366F97.7Very high96Very high14 Ų1435.4 Ų35.46%0.06122%0.222CC..EExtended strand (participates in β ladder)trans-152.1144.8-175.6-170.8-105.7000112L25 Y26 H341 V342 H368 W400 M402 I406L25-F366 HydrophobicContact CB-CE2 4.15Å; L25-F366 HydrophobicContact CB-CZ 4.27Å; L25-F366 HydrophobicContact CD2-CE2 4.34Å; Y26-F366 HydrophobicContact CD1-CZ 4.28Å; Y26-F366 AromaticContact CE1-CE1 3.71Å; Y26-F366 HydrophobicContact CE1-CE1 3.71Å; Y26-F366 AromaticContact CE1-CZ 3.55Å; Y26-F366 HydrophobicContact CE1-CZ 3.55Å; Y26-F366 HydrophobicContact CE2-CZ 4.27Å; Y26-F366 AromaticContact CZ-CE1 3.93Å; Y26-F366 AromaticContact CZ-CZ 3.52Å; Y26-F366 WeakPolarHBondContact OH-CZ 3.36Å; H341-F366 CarbonylContact C-O 3.15Å; H341-F366 WeakPolarHBondContact CA-O 3.37Å; V342-F366 HydrophobicContact CB-CB 4.16Å; V342-F366 HydrophobicContact CG2-CB 4.44Å; V342-F366 PolarHBondContact N-O 2.75Å; V342-F366 PolarHBondContact O-N 3.36Å; V342-F366 VanDerWaalsContact O-N 3.11Å; F366-H368 HydrophobicContact CD1-CB 4.38Å; F366-H368 HydrophobicContact CE1-CB 3.96Å; F366-W400 HydrophobicContact CD1-CH2 4.25Å; F366-W400 AromaticContact CD1-CZ3 3.93Å; F366-W400 HydrophobicContact CD1-CZ3 3.93Å; F366-W400 HydrophobicContact CE1-CE3 4.33Å; F366-W400 HydrophobicContact CE1-CH2 4.25Å; F366-W400 AromaticContact CE1-CZ3 3.69Å; F366-W400 HydrophobicContact CE1-CZ3 3.69Å; F366-M402 HydrophobicContact CB-CE 4.25Å; F366-M402 HydrophobicContact CB-SD 4.24Å; F366-M402 HydrophobicContact CD1-CB 4.35Å; F366-M402 HydrophobicContact CD1-CE 4.43Å; F366-M402 HydrophobicContact CD2-CB 4.37Å; F366-M402 HydrophobicContact CE1-CB 4.29Å; F366-M402 HydrophobicContact CE2-CB 4.31Å; F366-M402 HydrophobicContact CG-CB 4.36Å; F366-M402 HydrophobicContact CG-CE 4.48Å; F366-M402 HydrophobicContact CG-SD 4.47Å; F366-M402 HydrophobicContact CZ-CB 4.26Å; F366-I406 HydrophobicContact CD2-CD1 3.65Å; F366-I406 HydrophobicContact CD2-CG2 4.23Å; F366-I406 HydrophobicContact CE2-CD1 3.55Å
367A96.7Very high96.3Very high32 Ų3231.4 Ų31.426%0.26420%0.201SC..EExtended strand (participates in β ladder)trans-121.6110.5171.200000110L369A367-L369 HydrophobicContact CB-CD2 4.32Å; A367-L369 PolarHBondContact O-N 2.73Å
368H97.7Very high96.6Very high0 Ų028.7 Ų28.70%018%0.178CC..EExtended strand (participates in β ladder)trans-79.4115.8171.8177.770.4000110.1Y26 R339 L340 F366 G370 H371 Q398 W400Y26-H368 AromaticContact CE1-ND1 3.51Å; Y26-H368 AromaticContact CZ-ND1 3.51Å; Y26-H368 PolarHBondContact OH-ND1 3.19Å; R339-H368 WeakPolarHBondContact CA-O 3.38Å; L340-H368 HydrophobicContact CB-CB 4.2Å; L340-H368 PolarHBondContact N-O 2.98Å; L340-H368 VanDerWaalsContact N-O 3.12Å; L340-H368 PolarHBondContact O-N 3.27Å; F366-H368 HydrophobicContact CD1-CB 4.38Å; F366-H368 HydrophobicContact CE1-CB 3.96Å; H368-G370 PolarHBondContact NE2-N 3.02Å; H368-H371 AromaticContact CD2-CD2 3.78Å; H368-H371 AromaticContact NE2-CD2 3.47Å; H368-H371 PolarHBondContact NE2-CD2 3.28Å; H368-H371 AromaticContact NE2-NE2 3.9Å; H368-Q398 PolarHBondContact CE1-OE1 2.66Å; H368-Q398 PolarHBondContact NE2-OE1 2.94Å; H368-Q398 VanDerWaalsContact NE2-OE1 3.1Å; H368-W400 HydrophobicContact CB-CH2 3.62Å; H368-W400 HydrophobicContact CB-CZ2 3.56Å; H368-W400 HydrophobicContact CB-CZ3 4.2Å; H368-W400 AromaticContact CD2-CE2 3.88Å; H368-W400 AromaticContact CD2-NE1 3.79Å; H368-W400 AromaticContact CE1-CD1 3.85Å; H368-W400 AromaticContact CE1-CG 4Å; H368-W400 AromaticContact CE1-NE1 3.89Å; H368-W400 AromaticContact CG-CE2 3.63Å; H368-W400 AromaticContact CG-CZ2 3.63Å; H368-W400 AromaticContact CG-NE1 3.98Å; H368-W400 AromaticContact ND1-CD2 3.81Å; H368-W400 AromaticContact ND1-CE2 3.78Å; H368-W400 AromaticContact NE2-NE1 3.77Å
369L95.6Very high96.9Very high67 Ų6725 Ų2535%0.35115%0.147SC..  trans-111.921.9-177.1-52.6179.6000112.5W18 R339 A367W18-L369 HydrophobicContact CG-CB 4.3Å; R339-L369 HydrophobicContact CB-CD2 4.2Å; R339-L369 HydrophobicContact CG-CD2 3.55Å; A367-L369 HydrophobicContact CB-CD2 4.32Å; A367-L369 PolarHBondContact O-N 2.73Å
370G93.9Very high97.2Very high1 Ų119.1 Ų19.11%0.0112%0.115CC..  trans-77.1-17.2-174.100000114.8Y15 W18 H368 Q398Y15-G370 VanDerWaalsContact CE2-O 3.27Å; Y15-G370 WeakPolarHBondContact CE2-O 3.23Å; W18-G370 VanDerWaalsContact CE2-CA 3.42Å; H368-G370 PolarHBondContact NE2-N 3.02Å; G370-Q398 PolarHBondContact O-NE2 3.27Å
371H96.6Very high97.4Very high7 Ų718.4 Ų18.43%0.03211%0.108CC..  trans-91.5142.1-179-72-85.3000112.4H368 I375 S390 S392H368-H371 AromaticContact CD2-CD2 3.78Å; H368-H371 AromaticContact NE2-CD2 3.47Å; H368-H371 PolarHBondContact NE2-CD2 3.28Å; H368-H371 AromaticContact NE2-NE2 3.9Å; H371-I375 HydrophobicContact CB-CD1 4.26Å; H371-I375 HydrophobicContact CB-CG1 3.96Å; H371-S390 PolarHBondContact CE1-O 2.8Å; H371-S390 WeakPolarHBondContact NE2-CB 3.41Å; H371-S390 PolarHBondContact NE2-OG 3.19Å; H371-S392 VanDerWaalsContact ND1-CB 3.31Å; H371-S392 WeakPolarHBondContact ND1-CB 3.01Å; H371-S392 PolarHBondContact ND1-OG 3.07Å
372T96Very high97.4Very high40 Ų4019.2 Ų19.225%0.24511%0.113CC..SBendtrans-103.8-5.6178.340.30000113.8I11 Y15 R338 D394I11-T372 HydrophobicContact CG2-CG2 3.79Å; Y15-T372 HydrophobicContact CD1-CG2 4.44Å; Y15-T372 HydrophobicContact CD2-CG2 3.8Å; Y15-T372 HydrophobicContact CE2-CG2 4.47Å; Y15-T372 HydrophobicContact CG-CG2 3.78Å; R338-T372 VanDerWaalsContact CD-C 3.44Å; R338-T372 WeakPolarHBondContact CD-O 3.4Å; T372-D394 PolarHBondContact OG1-OD2 3.23Å
373A96.8Very high97.2Very high21 Ų2122.6 Ų22.617%0.17413%0.127CC..SBendtrans-131.8175172.100000111.2R338 I375 E393 D394R338-A373 WeakPolarHBondContact CB-O 3.46Å; R338-A373 VanDerWaalsContact CG-C 3.48Å; R338-A373 WeakPolarHBondContact CG-O 3.46Å; A373-I375 PolarHBondContact O-N 3.05Å; A373-E393 HydrophobicContact CB-CB 4.37Å; A373-D394 HydrophobicContact CB-CB 3.67Å; A373-D394 VanDerWaalsContact CB-CG 3.41Å; A373-D394 PolarHBondContact N-OD2 3.11Å
374K97.7Very high97Very high50 Ų5023.9 Ų23.922%0.21713%0.133CC..  trans-52.9135.9177.6167173.4167.8-176.10110F319 S392 E393F319-K374 HydrophobicContact CD2-CD 4.48Å; F319-K374 VanDerWaalsContact CD2-CE 3.48Å; F319-K374 HydrophobicContact CE2-CD 4.45Å; K374-S392 WeakPolarHBondContact O-CA 3.33Å; K374-S392 WeakPolarHBondContact O-CB 3.49Å; K374-E393 HydrophobicContact CB-CG 4.29Å; K374-E393 WeakPolarHBondContact CD-OE1 3.32Å; K374-E393 PolarHBondContact O-N 2.86Å; K374-E393 VanDerWaalsContact O-N 3.13Å
375I98.6Very high96.9Very high0 Ų024.9 Ų24.90%014%0.141CC..EExtended strand (participates in β ladder)trans-84.3119.4174.9-60176.4000107.5S334 G335 L340 H371 A373 V391S334-I375 WeakPolarHBondContact OG-CG2 3.38Å; G335-I375 PolarHBondContact O-N 2.89Å; L340-I375 HydrophobicContact CB-CD1 3.91Å; H371-I375 HydrophobicContact CB-CD1 4.26Å; H371-I375 HydrophobicContact CB-CG1 3.96Å; A373-I375 PolarHBondContact O-N 3.05Å; I375-V391 WeakPolarHBondContact CA-O 3.5Å
376S98.3Very high96.9Very high17 Ų1724.8 Ų24.812%0.11914%0.139CC..EExtended strand (participates in β ladder)trans-83.4-41.8-175.7-50.90000111.9V391S376-V391 PolarHBondContact N-O 3.35Å
377D98.8Very high96.8Very high0 Ų024.2 Ų24.20%014%0.136CC..EExtended strand (participates in β ladder)trans-157.3160.1179.1-159.313.9000109.8T40 V41 R129 Q320 V391T40-D377 WeakPolarHBondContact CA-OD2 3.4Å; V41-D377 HydrophobicContact CG1-CB 4.15Å; V41-D377 PolarHBondContact N-OD2 3.48Å; R129-D377 IonicContact CZ-OD2 3.97Å; R129-D377 IonicContact NH1-OD2 2.81Å; R129-D377 PolarHBondContact NH1-OD2 2.85Å; R129-D377 VanDerWaalsContact NH1-OD2 3.16Å; R129-D377 IonicContact NH2-OD1 3.51Å; R129-D377 PolarHBondContact NH2-OD1 2.84Å; R129-D377 IonicContact NH2-OD2 2.8Å; R129-D377 PolarHBondContact NH2-OD2 2.85Å; Q320-D377 PolarHBondContact NE2-OD1 2.84Å; D377-V391 HydrophobicContact CB-CG2 4.15Å; D377-V391 WeakPolarHBondContact O-CG2 3.36Å; D377-V391 PolarHBondContact O-N 2.89Å
378F98.8Very high96.9Very high0 Ų022.7 Ų22.70%012%0.124CC..EExtended strand (participates in β ladder)trans-145.6162.3169.474.7-87.8000110.5V41 Q320 Q322 A332 S334 L340 W380 I388 S389V41-F378 VanDerWaalsContact CG1-CA 3.48Å; Q320-F378 HydrophobicContact CB-CD1 3.91Å; Q320-F378 HydrophobicContact CB-CE1 3.72Å; Q320-F378 HydrophobicContact CG-CD1 3.56Å; Q320-F378 HydrophobicContact CG-CE1 3.36Å; Q320-F378 HydrophobicContact CG-CZ 4.16Å; Q322-F378 HydrophobicContact CB-CE2 3.78Å; Q322-F378 HydrophobicContact CB-CZ 3.83Å; Q322-F378 HydrophobicContact CG-CE2 4.16Å; Q322-F378 HydrophobicContact CG-CZ 4.08Å; Q322-F378 PolarHBondContact NE2-O 3.17Å; Q322-F378 PolarHBondContact OE1-O 3.01Å; A332-F378 HydrophobicContact CB-CE2 3.58Å; A332-F378 HydrophobicContact CB-CZ 3.65Å; A332-F378 WeakPolarHBondContact O-CZ 3.42Å; S334-F378 VanDerWaalsContact OG-CD1 3.23Å; S334-F378 WeakPolarHBondContact OG-CD1 3.37Å; L340-F378 HydrophobicContact CD1-CB 3.67Å; L340-F378 HydrophobicContact CD1-CD1 3.8Å; L340-F378 HydrophobicContact CD1-CD2 3.83Å; L340-F378 HydrophobicContact CD1-CE1 4.37Å; L340-F378 HydrophobicContact CD1-CE2 4.42Å; L340-F378 HydrophobicContact CD1-CG 3.48Å; L340-F378 VanDerWaalsContact CD1-CG 3.48Å; F378-W380 AromaticContact CE2-NE1 3.99Å; F378-I388 HydrophobicContact CB-CG2 4.18Å; F378-I388 HydrophobicContact CD2-CG2 4.03Å; F378-S389 CarbonylContact C-O 3.47Å; F378-S389 WeakPolarHBondContact CA-O 3.39Å; F378-S389 WeakPolarHBondContact CB-O 3.14Å
379S98.8Very high96.9Very high8 Ų822.7 Ų22.76%0.05612%0.124CC..EExtended strand (participates in β ladder)trans-141.6128.3177.7-173.90000109.6W43 I388 S389W43-S379 PolarHBondContact N-OG 2.89Å; W43-S379 PolarHBondContact NE1-O 2.87Å; S379-I388 WeakPolarHBondContact O-CA 3.44Å; S379-S389 PolarHBondContact N-O 3.49Å; S379-S389 PolarHBondContact O-N 2.88Å; S379-S389 PolarHBondContact O-OG 2.78Å
380W98.7Very high97.1Very high10 Ų1019.5 Ų19.54%0.03811%0.107CC..EExtended strand (participates in β ladder)trans-62.8141.3160.5-69101.3000109.9W43 Q322 W323 P325 I330 A332 V342 F378 W386 I388W43-W380 VanDerWaalsContact CD1-O 3.24Å; Q322-W380 PolarHBondContact O-NE1 2.85Å; W323-W380 VanDerWaalsContact O-CD1 3.27Å; P325-W380 VanDerWaalsContact CD-CB 3.45Å; P325-W380 HydrophobicContact CG-CB 3.94Å; I330-W380 HydrophobicContact CG2-CH2 3.83Å; I330-W380 HydrophobicContact CG2-CZ2 3.94Å; A332-W380 HydrophobicContact CB-CZ2 3.55Å; V342-W380 HydrophobicContact CG1-CH2 3.99Å; V342-W380 HydrophobicContact CG1-CZ2 4.28Å; V342-W380 HydrophobicContact CG2-CH2 4.4Å; F378-W380 AromaticContact CE2-NE1 3.99Å; W380-W386 HydrophobicContact CH2-CE3 4.4Å; W380-W386 HydrophobicContact CZ3-CE3 4.36Å; W380-I388 HydrophobicContact CD2-CD1 3.98Å; W380-I388 HydrophobicContact CD2-CG1 3.86Å; W380-I388 HydrophobicContact CE3-CD1 3.78Å; W380-I388 HydrophobicContact CE3-CG1 3.44Å; W380-I388 VanDerWaalsContact CE3-CG1 3.44Å; W380-I388 HydrophobicContact CH2-CD1 3.67Å; W380-I388 HydrophobicContact CH2-CG1 4.24Å; W380-I388 HydrophobicContact CZ2-CD1 3.86Å; W380-I388 HydrophobicContact CZ3-CD1 3.6Å; W380-I388 HydrophobicContact CZ3-CG1 3.64Å
381N97.9Very high97.3Very high0 Ų019.4 Ų19.40%011%0.107CC..  trans-74.9129.4170.4-166.6-58.8000109.1W43 Q62 H326 E383 E384 M387W43-N381 HydrophobicContact CD2-CB 4.49Å; W43-N381 HydrophobicContact CG-CB 4.43Å; Q62-N381 PolarHBondContact OE1-ND2 2.97Å; Q62-N381 PolarHBondContact OE1-OD1 3.27Å; H326-N381 PolarHBondContact CE1-O 2.8Å; N381-E383 PolarHBondContact OD1-N 3.15Å; N381-E384 HydrophobicContact CB-CB 4.43Å; N381-E384 PolarHBondContact OD1-N 3.39Å; N381-M387 HydrophobicContact CB-CB 3.76Å; N381-M387 HydrophobicContact CB-CG 4.1Å; N381-M387 WeakPolarHBondContact CB-O 3.15Å; N381-M387 PolarHBondContact N-O 3.37Å
382P96.1Very high97.4Very high49 Ų4919.1 Ų19.132%0.31811%0.105SC..SBendtrans-78.9-20.7179.929.2-33.3000113.8W43 H326W43-P382 HydrophobicContact CB-CG 4.37Å; H326-P382 PolarHBondContact NE2-O 2.88Å
383E94.6Very high97.4Very high88 Ų8821.6 Ų21.641%0.41111%0.114SC..SBendtrans-101.9-33.4-174-54.8-63.6155.500112.6G46 A47 Q62 N381G46-E383 PolarHBondContact N-OE1 3.48Å; A47-E383 HydrophobicContact CB-CG 4.49Å; Q62-E383 VanDerWaalsContact NE2-CB 3.33Å; N381-E383 PolarHBondContact OD1-N 3.15Å
384E93.6Very high97.3Very high39 Ų3923 Ų2318%0.18212%0.119CC..SBendtrans-110.1109-178.4-63.5-62.916100110.5K60 L84 N381 M387K60-E384 WeakPolarHBondContact CD-OE1 3.46Å; K60-E384 WeakPolarHBondContact CE-OE1 3.3Å; K60-E384 IonicContact NZ-OE1 2.97Å; K60-E384 PolarHBondContact NZ-OE1 3.14Å; L84-E384 HydrophobicContact CD1-CG 4.33Å; N381-E384 HydrophobicContact CB-CB 4.43Å; N381-E384 PolarHBondContact OD1-N 3.39Å; E384-M387 HydrophobicContact CB-CB 4.07Å; E384-M387 HydrophobicContact CB-CE 4.2Å; E384-M387 HydrophobicContact CB-SD 4.29Å; E384-M387 HydrophobicContact CG-CE 4.47Å; E384-M387 WeakPolarHBondContact O-CB 3.17Å; E384-M387 PolarHBondContact O-N 2.67Å
385P94.7Very high97.3Very high54 Ų5422.9 Ų22.935%0.35112%0.121SC..THydrogen-bonded Turntrans-55.1144.6178.8-26.735.4000113.4H326 M387 Q401H326-P385 WeakPolarHBondContact ND1-CA 3.45Å; P385-M387 PolarHBondContact O-N 3.26Å; P385-Q401 PolarHBondContact O-NE2 3.01Å
386W96.3Very high97.2Very high23 Ų2324.1 Ų24.19%0.08713%0.128CC..THydrogen-bonded Turntrans64.30.7178.9-55.1104.4000116.5I330 V342 L365 W380 Q401 M402 Y407I330-W386 HydrophobicContact CB-CH2 4.48Å; I330-W386 HydrophobicContact CD1-CH2 3.63Å; I330-W386 HydrophobicContact CD1-CZ3 4.12Å; I330-W386 HydrophobicContact CG1-CH2 3.56Å; I330-W386 HydrophobicContact CG1-CZ2 4.41Å; I330-W386 HydrophobicContact CG1-CZ3 4.02Å; I330-W386 HydrophobicContact CG2-CH2 4.22Å; I330-W386 HydrophobicContact CG2-CZ3 3.77Å; V342-W386 HydrophobicContact CG1-CZ3 4.49Å; L365-W386 HydrophobicContact CD2-CH2 4Å; L365-W386 HydrophobicContact CD2-CZ3 3.88Å; W380-W386 HydrophobicContact CH2-CE3 4.4Å; W380-W386 HydrophobicContact CZ3-CE3 4.36Å; W386-Q401 HydrophobicContact CB-CG 4.1Å; W386-M402 HydrophobicContact CE3-CE 3.69Å; W386-M402 HydrophobicContact CE3-SD 3.83Å; W386-M402 HydrophobicContact CZ3-CE 4.11Å; W386-M402 HydrophobicContact CZ3-SD 4.1Å; W386-Y407 HydrophobicContact CB-CE1 4.14Å; W386-Y407 AromaticContact CD1-CE1 3.73Å; W386-Y407 AromaticContact CD1-CE2 3.6Å; W386-Y407 AromaticContact CD1-CZ 3.38Å; W386-Y407 AromaticContact CD2-CD1 3.86Å; W386-Y407 HydrophobicContact CD2-CD1 3.86Å; W386-Y407 HydrophobicContact CD2-CD2 4.4Å; W386-Y407 HydrophobicContact CD2-CE1 4.05Å; W386-Y407 HydrophobicContact CD2-CG 4.02Å; W386-Y407 AromaticContact CE2-CD1 3.91Å; W386-Y407 AromaticContact CE2-CD2 3.64Å; W386-Y407 AromaticContact CE2-CE2 3.99Å; W386-Y407 AromaticContact CE2-CG 3.59Å; W386-Y407 HydrophobicContact CE3-CD1 4.27Å; W386-Y407 HydrophobicContact CG-CD1 4.05Å; W386-Y407 AromaticContact CG-CE1 3.72Å; W386-Y407 HydrophobicContact CG-CE1 3.72Å; W386-Y407 HydrophobicContact CG-CE2 4.35Å; W386-Y407 HydrophobicContact CG-CG 4.47Å; W386-Y407 AromaticContact CG-CZ 3.88Å; W386-Y407 HydrophobicContact CH2-CG 4.16Å; W386-Y407 HydrophobicContact CZ2-CD1 4.35Å; W386-Y407 AromaticContact CZ2-CD2 3.85Å; W386-Y407 HydrophobicContact CZ2-CD2 3.85Å; W386-Y407 AromaticContact CZ2-CG 3.68Å; W386-Y407 HydrophobicContact CZ2-CG 3.68Å; W386-Y407 AromaticContact NE1-CD2 3.44Å; W386-Y407 AromaticContact NE1-CE2 3.34Å; W386-Y407 VanDerWaalsContact NE1-CE2 3.34Å; W386-Y407 AromaticContact NE1-CG 3.84Å; W386-Y407 AromaticContact NE1-CZ 3.64Å
387M96.5Very high97.1Very high2 Ų223.3 Ų23.31%0.0112%0.122CC..EExtended strand (participates in β ladder)trans-86.2133.2177.3-175173.8-63.700110.9I28 W43 L84 N381 E384 P385 V399 W400I28-M387 HydrophobicContact CD1-CE 3.58Å; W43-M387 HydrophobicContact CZ2-SD 4.41Å; L84-M387 HydrophobicContact CD1-CE 4.12Å; L84-M387 HydrophobicContact CD1-SD 3.58Å; L84-M387 VanDerWaalsContact CD1-SD 3.58Å; L84-M387 HydrophobicContact CD2-CE 4Å; L84-M387 HydrophobicContact CD2-SD 3.68Å; L84-M387 HydrophobicContact CG-SD 4.27Å; N381-M387 HydrophobicContact CB-CB 3.76Å; N381-M387 HydrophobicContact CB-CG 4.1Å; N381-M387 WeakPolarHBondContact CB-O 3.15Å; N381-M387 PolarHBondContact N-O 3.37Å; E384-M387 HydrophobicContact CB-CB 4.07Å; E384-M387 HydrophobicContact CB-CE 4.2Å; E384-M387 HydrophobicContact CB-SD 4.29Å; E384-M387 HydrophobicContact CG-CE 4.47Å; E384-M387 WeakPolarHBondContact O-CB 3.17Å; E384-M387 PolarHBondContact O-N 2.67Å; P385-M387 PolarHBondContact O-N 3.26Å; M387-V399 HydrophobicContact CG-CG1 4.01Å; M387-V399 HydrophobicContact SD-CG1 3.8Å; M387-W400 WeakPolarHBondContact CA-O 3.41Å
388I98.5Very high97Very high0 Ų023.3 Ų23.30%012%0.122CC..EExtended strand (participates in β ladder)trans-127140.6178.5-63.5-176.8000109.3A332 L340 V342 F378 S379 W380 V399 W400A332-I388 HydrophobicContact CB-CD1 4.47Å; L340-I388 HydrophobicContact CD1-CG2 4.07Å; L340-I388 HydrophobicContact CD2-CD1 4.09Å; V342-I388 HydrophobicContact CG2-CD1 4.38Å; F378-I388 HydrophobicContact CB-CG2 4.18Å; F378-I388 HydrophobicContact CD2-CG2 4.03Å; S379-I388 WeakPolarHBondContact O-CA 3.44Å; W380-I388 HydrophobicContact CD2-CD1 3.98Å; W380-I388 HydrophobicContact CD2-CG1 3.86Å; W380-I388 HydrophobicContact CE3-CD1 3.78Å; W380-I388 HydrophobicContact CE3-CG1 3.44Å; W380-I388 VanDerWaalsContact CE3-CG1 3.44Å; W380-I388 HydrophobicContact CH2-CD1 3.67Å; W380-I388 HydrophobicContact CH2-CG1 4.24Å; W380-I388 HydrophobicContact CZ2-CD1 3.86Å; W380-I388 HydrophobicContact CZ3-CD1 3.6Å; W380-I388 HydrophobicContact CZ3-CG1 3.64Å; I388-V399 CarbonylContact O-C 3.5Å; I388-V399 WeakPolarHBondContact O-CA 3.33Å; I388-W400 HydrophobicContact CB-CD2 4.33Å; I388-W400 HydrophobicContact CB-CH2 4.35Å; I388-W400 HydrophobicContact CB-CZ2 3.86Å; I388-W400 HydrophobicContact CD1-CH2 3.69Å; I388-W400 HydrophobicContact CD1-CZ2 3.81Å; I388-W400 HydrophobicContact CD1-CZ3 4.4Å; I388-W400 HydrophobicContact CG1-CH2 4.41Å; I388-W400 HydrophobicContact CG1-CZ2 4.35Å; I388-W400 HydrophobicContact CG2-CZ2 3.88Å; I388-W400 PolarHBondContact N-O 3.46Å; I388-W400 PolarHBondContact O-N 3.16Å
389S98.2Very high96.8Very high0 Ų023.3 Ų23.30%012%0.122CC..EExtended strand (participates in β ladder)trans-104.7132.1160.260.80000109.8V41 W43 F378 S379 Q398V41-S389 WeakPolarHBondContact CG2-OG 3.42Å; W43-S389 PolarHBondContact NE1-OG 3.04Å; F378-S389 CarbonylContact C-O 3.47Å; F378-S389 WeakPolarHBondContact CA-O 3.39Å; F378-S389 WeakPolarHBondContact CB-O 3.14Å; S379-S389 PolarHBondContact N-O 3.49Å; S379-S389 PolarHBondContact O-N 2.88Å; S379-S389 PolarHBondContact O-OG 2.78Å; S389-Q398 CarbonylContact C-O 3.52Å; S389-Q398 VanDerWaalsContact CA-O 3.25Å; S389-Q398 WeakPolarHBondContact CA-O 3.31Å
390S98.7Very high96.6Very high0 Ų023 Ų230%012%0.12CC..EExtended strand (participates in β ladder)trans-132.7142.5176.948.10000111.1H371 M397 Q398 W400H371-S390 PolarHBondContact CE1-O 2.8Å; H371-S390 WeakPolarHBondContact NE2-CB 3.41Å; H371-S390 PolarHBondContact NE2-OG 3.19Å; S390-M397 WeakPolarHBondContact O-CA 3.47Å; S390-Q398 PolarHBondContact N-O 2.81Å; S390-Q398 PolarHBondContact O-N 2.96Å; S390-W400 PolarHBondContact OG-NE1 2.9Å
391V98.6Very high96.4Very high0 Ų023.8 Ų23.80%012%0.124CC..EExtended strand (participates in β ladder)trans-124.1142.5-179.4-68.10000110.9S38 V41 L66 I375 S376 D377 V396 M397S38-V391 WeakPolarHBondContact O-CG2 3.34Å; V41-V391 HydrophobicContact CB-CG1 4.02Å; V41-V391 HydrophobicContact CB-CG2 4.04Å; V41-V391 HydrophobicContact CG1-CG1 4.33Å; V41-V391 HydrophobicContact CG1-CG2 3.91Å; V41-V391 HydrophobicContact CG2-CG1 4.43Å; L66-V391 HydrophobicContact CD2-CG1 3.96Å; I375-V391 WeakPolarHBondContact CA-O 3.5Å; S376-V391 PolarHBondContact N-O 3.35Å; D377-V391 HydrophobicContact CB-CG2 4.15Å; D377-V391 WeakPolarHBondContact O-CG2 3.36Å; D377-V391 PolarHBondContact O-N 2.89Å; V391-V396 WeakPolarHBondContact CA-O 3.45Å; V391-M397 HydrophobicContact CG1-CB 4.04Å; V391-M397 HydrophobicContact CG1-CG 3.8Å
392S98.2Very high96.2Very high0 Ų023.8 Ų23.80%012%0.124CC..EExtended strand (participates in β ladder)trans-127.4165179.151.90000113.4H371 K374 D394 N395 V396H371-S392 VanDerWaalsContact ND1-CB 3.31Å; H371-S392 WeakPolarHBondContact ND1-CB 3.01Å; H371-S392 PolarHBondContact ND1-OG 3.07Å; K374-S392 WeakPolarHBondContact O-CA 3.33Å; K374-S392 WeakPolarHBondContact O-CB 3.49Å; S392-D394 WeakPolarHBondContact CB-OD1 3.27Å; S392-D394 PolarHBondContact O-N 2.81Å; S392-D394 PolarHBondContact OG-OD1 3.26Å; S392-N395 PolarHBondContact O-N 2.83Å; S392-V396 PolarHBondContact N-O 3.27Å; S392-V396 PolarHBondContact OG-O 3.48Å
393E96.7Very high96.1Very high93 Ų9321.8 Ų21.844%0.43511%0.111SC..THydrogen-bonded Turntrans-66.1-17.4-176.2-66.1-177166.900114.5P37 A373 K374 N395P37-E393 WeakPolarHBondContact CG-O 3.37Å; A373-E393 HydrophobicContact CB-CB 4.37Å; K374-E393 HydrophobicContact CB-CG 4.29Å; K374-E393 WeakPolarHBondContact CD-OE1 3.32Å; K374-E393 PolarHBondContact O-N 2.86Å; K374-E393 VanDerWaalsContact O-N 3.13Å; E393-N395 PolarHBondContact O-N 3.21Å
394D95.7Very high96Very high51 Ų5122 Ų2227%0.27311%0.112SC..THydrogen-bonded Turntrans-89.927.617760.5-7.9000113.3T372 A373 S392 V396T372-D394 PolarHBondContact OG1-OD2 3.23Å; A373-D394 HydrophobicContact CB-CB 3.67Å; A373-D394 VanDerWaalsContact CB-CG 3.41Å; A373-D394 PolarHBondContact N-OD2 3.11Å; S392-D394 WeakPolarHBondContact CB-OD1 3.27Å; S392-D394 PolarHBondContact O-N 2.81Å; S392-D394 PolarHBondContact OG-OD1 3.26Å; D394-V396 PolarHBondContact O-N 2.99Å
395N96.7Very high95.9Very high47 Ų4724.1 Ų24.125%0.25113%0.125SC..SBendtrans65.611.4179.9-51.947.7000114.6L34 E35 W36 P37 S392 E393L34-N395 WeakPolarHBondContact CB-O 3.42Å; L34-N395 PolarHBondContact N-O 3.36Å; L34-N395 WeakPolarHBondContact O-CB 3.4Å; L34-N395 PolarHBondContact O-ND2 3.28Å; E35-N395 PolarHBondContact O-ND2 3.24Å; W36-N395 WeakPolarHBondContact CA-ND2 3.04Å; P37-N395 WeakPolarHBondContact CD-ND2 3.41Å; P37-N395 WeakPolarHBondContact CG-OD1 3.44Å; S392-N395 PolarHBondContact O-N 2.83Å; E393-N395 PolarHBondContact O-N 3.21Å
396V96.3Very high95.8Very high25 Ų2523.4 Ų23.415%0.15212%0.118CC..EExtended strand (participates in β ladder)trans-89.9124.8-178.2-178.70000110.4V391 S392 D394 Q398V391-V396 WeakPolarHBondContact CA-O 3.45Å; S392-V396 PolarHBondContact N-O 3.27Å; S392-V396 PolarHBondContact OG-O 3.48Å; D394-V396 PolarHBondContact O-N 2.99Å; V396-Q398 HydrophobicContact CG1-CG 3.77Å
397M96.6Very high95.6Very high0 Ų025.2 Ų25.20%013%0.125CC..EExtended strand (participates in β ladder)trans-106.3132.8162.9-175.5-166.672.200109H32 L34 M64 L66 F113 S390 V391 V399H32-M397 HydrophobicContact CB-CE 3.93Å; H32-M397 PolarHBondContact N-O 3.22Å; H32-M397 PolarHBondContact O-N 3.43Å; L34-M397 HydrophobicContact CD1-CB 4.05Å; L34-M397 HydrophobicContact CD2-CB 4.31Å; L34-M397 HydrophobicContact CG-CB 4.04Å; M64-M397 HydrophobicContact SD-CE 4.44Å; M64-M397 HydrophobicContact SD-SD 3.52Å; L66-M397 HydrophobicContact CD1-SD 4.04Å; L66-M397 HydrophobicContact CD2-SD 4.47Å; F113-M397 HydrophobicContact CD2-CE 3.24Å; F113-M397 HydrophobicContact CD2-SD 4.06Å; F113-M397 HydrophobicContact CE2-CE 3.42Å; F113-M397 VanDerWaalsContact CE2-CE 3.42Å; F113-M397 HydrophobicContact CE2-SD 3.59Å; F113-M397 VanDerWaalsContact CE2-SD 3.59Å; F113-M397 HydrophobicContact CG-CE 4.01Å; F113-M397 HydrophobicContact CZ-CE 4.32Å; F113-M397 HydrophobicContact CZ-SD 4.33Å; S390-M397 WeakPolarHBondContact O-CA 3.47Å; V391-M397 HydrophobicContact CG1-CB 4.04Å; V391-M397 HydrophobicContact CG1-CG 3.8Å; M397-V399 HydrophobicContact CE-CG2 4.34Å
398Q95.9Very high95.2Very high1 Ų127.5 Ų27.51%0.00514%0.137CC..EExtended strand (participates in β ladder)trans-120.2136171.6-56.1-165.45.200110.2I30 H368 G370 S389 S390 V396I30-Q398 CarbonylContact O-C 3.5Å; I30-Q398 VanDerWaalsContact O-CA 3.24Å; I30-Q398 WeakPolarHBondContact O-CA 3.17Å; H368-Q398 PolarHBondContact CE1-OE1 2.66Å; H368-Q398 PolarHBondContact NE2-OE1 2.94Å; H368-Q398 VanDerWaalsContact NE2-OE1 3.1Å; G370-Q398 PolarHBondContact O-NE2 3.27Å; S389-Q398 CarbonylContact C-O 3.52Å; S389-Q398 VanDerWaalsContact CA-O 3.25Å; S389-Q398 WeakPolarHBondContact CA-O 3.31Å; S390-Q398 PolarHBondContact N-O 2.81Å; S390-Q398 PolarHBondContact O-N 2.96Å; V396-Q398 HydrophobicContact CG1-CG 3.77Å
399V95.6Very high94Very high0 Ų033.6 Ų33.60%017%0.166CC..EExtended strand (participates in β ladder)trans-114.5118.2164.8176.80000106.8I30 W43 M64 V82 L84 M387 I388 M397I30-V399 HydrophobicContact CB-CB 4.22Å; I30-V399 PolarHBondContact N-O 2.8Å; I30-V399 PolarHBondContact O-N 3.45Å; W43-V399 HydrophobicContact CH2-CG1 4.1Å; W43-V399 HydrophobicContact CH2-CG2 4.24Å; W43-V399 HydrophobicContact CZ2-CG1 3.79Å; W43-V399 HydrophobicContact CZ2-CG2 4.02Å; M64-V399 HydrophobicContact CE-CG2 3.97Å; V82-V399 HydrophobicContact CG1-CG2 4.49Å; V82-V399 HydrophobicContact CG2-CG2 4.45Å; L84-V399 HydrophobicContact CD2-CG1 4.08Å; M387-V399 HydrophobicContact CG-CG1 4.01Å; M387-V399 HydrophobicContact SD-CG1 3.8Å; I388-V399 CarbonylContact O-C 3.5Å; I388-V399 WeakPolarHBondContact O-CA 3.33Å; M397-V399 HydrophobicContact CE-CG2 4.34Å
400W94.9Very high92.4Very high0 Ų041.2 Ų41.20%020%0.201CC..EExtended strand (participates in β ladder)trans-143.5155-170.558.1-87.3000111.8Y26 I28 L29 L340 V342 F366 H368 M387 I388 S390 M402Y26-W400 HydrophobicContact CD1-CB 4.1Å; Y26-W400 HydrophobicContact CD1-CE3 4.02Å; Y26-W400 HydrophobicContact CE1-CB 4.3Å; Y26-W400 HydrophobicContact CE1-CD2 4.15Å; Y26-W400 AromaticContact CE1-CE3 3.67Å; Y26-W400 HydrophobicContact CE1-CE3 3.67Å; Y26-W400 HydrophobicContact CE1-CG 4.44Å; Y26-W400 HydrophobicContact CE1-CZ3 4.33Å; I28-W400 CarbonylContact O-C 3.53Å; I28-W400 WeakPolarHBondContact O-CA 3.39Å; L29-W400 HydrophobicContact CD1-CB 3.81Å; L340-W400 HydrophobicContact CD1-CZ2 4.01Å; L340-W400 HydrophobicContact CD2-CH2 3.82Å; L340-W400 HydrophobicContact CD2-CZ2 3.71Å; L340-W400 HydrophobicContact CG-CZ2 4.29Å; V342-W400 HydrophobicContact CG2-CH2 4.25Å; F366-W400 HydrophobicContact CD1-CH2 4.25Å; F366-W400 AromaticContact CD1-CZ3 3.93Å; F366-W400 HydrophobicContact CD1-CZ3 3.93Å; F366-W400 HydrophobicContact CE1-CE3 4.33Å; F366-W400 HydrophobicContact CE1-CH2 4.25Å; F366-W400 AromaticContact CE1-CZ3 3.69Å; F366-W400 HydrophobicContact CE1-CZ3 3.69Å; H368-W400 HydrophobicContact CB-CH2 3.62Å; H368-W400 HydrophobicContact CB-CZ2 3.56Å; H368-W400 HydrophobicContact CB-CZ3 4.2Å; H368-W400 AromaticContact CD2-CE2 3.88Å; H368-W400 AromaticContact CD2-NE1 3.79Å; H368-W400 AromaticContact CE1-CD1 3.85Å; H368-W400 AromaticContact CE1-CG 4Å; H368-W400 AromaticContact CE1-NE1 3.89Å; H368-W400 AromaticContact CG-CE2 3.63Å; H368-W400 AromaticContact CG-CZ2 3.63Å; H368-W400 AromaticContact CG-NE1 3.98Å; H368-W400 AromaticContact ND1-CD2 3.81Å; H368-W400 AromaticContact ND1-CE2 3.78Å; H368-W400 AromaticContact NE2-NE1 3.77Å; M387-W400 WeakPolarHBondContact CA-O 3.41Å; I388-W400 HydrophobicContact CB-CD2 4.33Å; I388-W400 HydrophobicContact CB-CH2 4.35Å; I388-W400 HydrophobicContact CB-CZ2 3.86Å; I388-W400 HydrophobicContact CD1-CH2 3.69Å; I388-W400 HydrophobicContact CD1-CZ2 3.81Å; I388-W400 HydrophobicContact CD1-CZ3 4.4Å; I388-W400 HydrophobicContact CG1-CH2 4.41Å; I388-W400 HydrophobicContact CG1-CZ2 4.35Å; I388-W400 HydrophobicContact CG2-CZ2 3.88Å; I388-W400 PolarHBondContact N-O 3.46Å; I388-W400 PolarHBondContact O-N 3.16Å; S390-W400 PolarHBondContact OG-NE1 2.9Å; W400-M402 HydrophobicContact CZ3-CE 4.45Å
401Q94.4Very high90.4Very high28 Ų2842.6 Ų42.613%0.13121%0.211CC..EExtended strand (participates in β ladder)trans-137.6124.6177-172.2-179.728.300107.1Y26 D27 I28 P385 W386Y26-Q401 VanDerWaalsContact CA-O 3.26Å; Y26-Q401 WeakPolarHBondContact CA-O 3.31Å; Y26-Q401 WeakPolarHBondContact CB-O 3.13Å; D27-Q401 PolarHBondContact N-O 3.26Å; I28-Q401 HydrophobicContact CB-CB 3.91Å; I28-Q401 VanDerWaalsContact CD1-OE1 3.31Å; I28-Q401 HydrophobicContact CG1-CB 4.42Å; I28-Q401 PolarHBondContact N-O 3.04Å; I28-Q401 PolarHBondContact O-N 3.42Å; P385-Q401 PolarHBondContact O-NE2 3.01Å; W386-Q401 HydrophobicContact CB-CG 4.1Å
402M94.5Very high88.2Confident0 Ų045.9 Ų45.90%024%0.238CC..EExtended strand (participates in β ladder)trans-66.215317874.8-173.970.500110.5L25 V342 L365 F366 W386 W400 I406 Y407L25-M402 WeakPolarHBondContact O-CA 3.49Å; V342-M402 HydrophobicContact CB-CE 4.15Å; V342-M402 HydrophobicContact CG1-CE 4.07Å; V342-M402 HydrophobicContact CG2-CE 3.8Å; L365-M402 HydrophobicContact CD2-SD 4.4Å; F366-M402 HydrophobicContact CB-CE 4.25Å; F366-M402 HydrophobicContact CB-SD 4.24Å; F366-M402 HydrophobicContact CD1-CB 4.35Å; F366-M402 HydrophobicContact CD1-CE 4.43Å; F366-M402 HydrophobicContact CD2-CB 4.37Å; F366-M402 HydrophobicContact CE1-CB 4.29Å; F366-M402 HydrophobicContact CE2-CB 4.31Å; F366-M402 HydrophobicContact CG-CB 4.36Å; F366-M402 HydrophobicContact CG-CE 4.48Å; F366-M402 HydrophobicContact CG-SD 4.47Å; F366-M402 HydrophobicContact CZ-CB 4.26Å; W386-M402 HydrophobicContact CE3-CE 3.69Å; W386-M402 HydrophobicContact CE3-SD 3.83Å; W386-M402 HydrophobicContact CZ3-CE 4.11Å; W386-M402 HydrophobicContact CZ3-SD 4.1Å; W400-M402 HydrophobicContact CZ3-CE 4.45Å; M402-I406 HydrophobicContact CB-CD1 4.32Å; M402-I406 HydrophobicContact SD-CG2 4.33Å; M402-Y407 HydrophobicContact CG-CD1 3.59Å; M402-Y407 HydrophobicContact CG-CE1 3.77Å; M402-Y407 HydrophobicContact SD-CD1 3.79Å
403A93.1Very high85.7Confident6 Ų650.9 Ų50.95%0.0527%0.273CS..  trans-64.3141-17900000112.3L25 D27 N405 I406L25-A403 PolarHBondContact O-N 2.95Å; D27-A403 WeakPolarHBondContact OD2-CA 3.28Å; A403-N405 VanDerWaalsContact C-N 3.27Å; A403-N405 WeakPolarHBondContact CB-OD1 2.96Å; A403-N405 PolarHBondContact O-N 3.33Å; A403-I406 HydrophobicContact CB-CD1 4.1Å; A403-I406 HydrophobicContact CB-CG1 4.3Å; A403-I406 WeakPolarHBondContact O-CB 3.33Å; A403-I406 WeakPolarHBondContact O-CG1 3.49Å; A403-I406 PolarHBondContact O-N 3.05Å
404E92.4Very high82.8Confident92 Ų9253.8 Ų53.843%0.4330%0.304SS..Hα-helixtrans-54.7-39.2-176.3-174.2179.9177.700114.3D27 I406 Y407 N408D27-E404 PolarHBondContact OD2-N 3.06Å; E404-I406 PolarHBondContact O-N 3.32Å; E404-Y407 VanDerWaalsContact CA-CZ 3.47Å; E404-Y407 HydrophobicContact CB-CE2 4.45Å; E404-Y407 HydrophobicContact CG-CE2 3.91Å; E404-Y407 PolarHBondContact O-N 2.68Å; E404-N408 HydrophobicContact CG-CB 3.96Å; E404-N408 VanDerWaalsContact O-CB 3.26Å; E404-N408 WeakPolarHBondContact O-CB 3.5Å; E404-N408 PolarHBondContact O-N 2.81Å; E404-N408 PolarHBondContact OE1-ND2 3.33Å
405N91.4Very high82.1Confident84 Ų8454 Ų5445%0.44931%0.305SS..Hα-helixtrans-63.7-11.6179.965.5-26.8000114.5A403 S411A403-N405 VanDerWaalsContact C-N 3.27Å; A403-N405 WeakPolarHBondContact CB-OD1 2.96Å; A403-N405 PolarHBondContact O-N 3.33Å; N405-S411 WeakPolarHBondContact CA-OG 3.32Å
406I92.9Very high81.3Confident39 Ų3954.3 Ų54.320%0.231%0.308CS..Hα-helixtrans-79.7-42.5178.4-60.1176.9000110.6L365 F366 M402 A403 E404L365-I406 HydrophobicContact CD1-CG2 4.22Å; L365-I406 HydrophobicContact CG-CG2 4.31Å; F366-I406 HydrophobicContact CD2-CD1 3.65Å; F366-I406 HydrophobicContact CD2-CG2 4.23Å; F366-I406 HydrophobicContact CE2-CD1 3.55Å; M402-I406 HydrophobicContact CB-CD1 4.32Å; M402-I406 HydrophobicContact SD-CG2 4.33Å; A403-I406 HydrophobicContact CB-CD1 4.1Å; A403-I406 HydrophobicContact CB-CG1 4.3Å; A403-I406 WeakPolarHBondContact O-CB 3.33Å; A403-I406 WeakPolarHBondContact O-CG1 3.49Å; A403-I406 PolarHBondContact O-N 3.05Å; E404-I406 PolarHBondContact O-N 3.32Å
407Y91.8Very high80.5Confident61 Ų6155.9 Ų55.924%0.23932%0.317CS..Hα-helixtrans-103-14.1-177.256.9-99.9000113.6W386 M402 E404W386-Y407 HydrophobicContact CB-CE1 4.14Å; W386-Y407 AromaticContact CD1-CE1 3.73Å; W386-Y407 AromaticContact CD1-CE2 3.6Å; W386-Y407 AromaticContact CD1-CZ 3.38Å; W386-Y407 AromaticContact CD2-CD1 3.86Å; W386-Y407 HydrophobicContact CD2-CD1 3.86Å; W386-Y407 HydrophobicContact CD2-CD2 4.4Å; W386-Y407 HydrophobicContact CD2-CE1 4.05Å; W386-Y407 HydrophobicContact CD2-CG 4.02Å; W386-Y407 AromaticContact CE2-CD1 3.91Å; W386-Y407 AromaticContact CE2-CD2 3.64Å; W386-Y407 AromaticContact CE2-CE2 3.99Å; W386-Y407 AromaticContact CE2-CG 3.59Å; W386-Y407 HydrophobicContact CE3-CD1 4.27Å; W386-Y407 HydrophobicContact CG-CD1 4.05Å; W386-Y407 AromaticContact CG-CE1 3.72Å; W386-Y407 HydrophobicContact CG-CE1 3.72Å; W386-Y407 HydrophobicContact CG-CE2 4.35Å; W386-Y407 HydrophobicContact CG-CG 4.47Å; W386-Y407 AromaticContact CG-CZ 3.88Å; W386-Y407 HydrophobicContact CH2-CG 4.16Å; W386-Y407 HydrophobicContact CZ2-CD1 4.35Å; W386-Y407 AromaticContact CZ2-CD2 3.85Å; W386-Y407 HydrophobicContact CZ2-CD2 3.85Å; W386-Y407 AromaticContact CZ2-CG 3.68Å; W386-Y407 HydrophobicContact CZ2-CG 3.68Å; W386-Y407 AromaticContact NE1-CD2 3.44Å; W386-Y407 AromaticContact NE1-CE2 3.34Å; W386-Y407 VanDerWaalsContact NE1-CE2 3.34Å; W386-Y407 AromaticContact NE1-CG 3.84Å; W386-Y407 AromaticContact NE1-CZ 3.64Å; M402-Y407 HydrophobicContact CG-CD1 3.59Å; M402-Y407 HydrophobicContact CG-CE1 3.77Å; M402-Y407 HydrophobicContact SD-CD1 3.79Å; E404-Y407 VanDerWaalsContact CA-CZ 3.47Å; E404-Y407 HydrophobicContact CB-CE2 4.45Å; E404-Y407 HydrophobicContact CG-CE2 3.91Å; E404-Y407 PolarHBondContact O-N 2.68Å
408N87.8Confident79.6Confident50 Ų5059.2 Ų59.227%0.26734%0.336SS..  trans-110.8100.5178.2-171.3-0.1000110E404 E410 S411E404-N408 HydrophobicContact CG-CB 3.96Å; E404-N408 VanDerWaalsContact O-CB 3.26Å; E404-N408 WeakPolarHBondContact O-CB 3.5Å; E404-N408 PolarHBondContact O-N 2.81Å; E404-N408 PolarHBondContact OE1-ND2 3.33Å; N408-E410 PolarHBondContact O-N 3.09Å; N408-E410 PolarHBondContact OD1-N 2.92Å; N408-S411 PolarHBondContact O-N 2.93Å; N408-S411 PolarHBondContact O-OG 3.1Å
409E73.6Confident78.5Confident129 Ų12962.9 Ų62.960%0.60336%0.356SS*.THydrogen-bonded Turntrans-66-25.9-178.4-65.7-175.1176.400112.7K347K347-E409 IonicContact NZ-OE1 2.71Å; K347-E409 PolarHBondContact NZ-OE1 3.32Å
410E64.1Low77.4Confident160 Ų16067.1 Ų67.175%0.74838%0.38SS*.THydrogen-bonded Turntrans-69.3-37.6178.1-66.5-169.9165.400111.7N408 S413N408-E410 PolarHBondContact O-N 3.09Å; N408-E410 PolarHBondContact OD1-N 2.92Å; E410-S413 PolarHBondContact O-N 3.27Å; E410-S413 PolarHBondContact O-OG 2.77Å
411S58.3Low76.2Confident29 Ų2971.9 Ų71.920%0.20341%0.407CS..G310 helixtrans-75.3-23.1-179.365.90000113.2N405 N408 S413 S414N405-S411 WeakPolarHBondContact CA-OG 3.32Å; N408-S411 PolarHBondContact O-N 2.93Å; N408-S411 PolarHBondContact O-OG 3.1Å; S411-S413 PolarHBondContact O-N 2.76Å; S411-S414 PolarHBondContact O-N 2.66Å; S411-S414 PolarHBondContact O-OG 3.29Å
412A51.6Low74.8Confident68 Ų6875.2 Ų75.256%0.56243%0.428SS*.G310 helixtrans-67.6-18173.200000113.2
413S44.9Very low73.1Confident105 Ų10581.5 Ų81.573%0.73446%0.464SS*.G310 helixtrans-95-5.5-178.372.10000115E410 S411E410-S413 PolarHBondContact O-N 3.27Å; E410-S413 PolarHBondContact O-OG 2.77Å; S411-S413 PolarHBondContact O-N 2.76Å
414S35.7Very low71.3Confident155 Ų15588.4 Ų88.4100%1.08450%0.502SS*.  trans-103.3017864.90000112.4S411S411-S414 PolarHBondContact O-N 2.66Å; S411-S414 PolarHBondContact O-OG 3.29Å

Retrieved 414 of 414 residues in 310.5 ms (Link to these results)

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