A0A077ZGY7_TRITR Loading...

LRR 1 and LRR 8 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZGY7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 122 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
1M88.5Confident88.7Confident71 Ų7177.5 Ų77.535%0.3537%0.368SS..  0131.80-166.6165.2-171.200108.5F3 F19 L22 S24 W26M1-F3 HydrophobicContact CB-CE2 4.31Å; M1-F3 HydrophobicContact CE-CE1 4.03Å; M1-F3 HydrophobicContact CE-CE2 3.72Å; M1-F3 HydrophobicContact CE-CZ 3.27Å; M1-F3 HydrophobicContact CG-CD2 4Å; M1-F3 HydrophobicContact CG-CE2 3.54Å; M1-F3 HydrophobicContact CG-CZ 4.06Å; M1-F3 HydrophobicContact SD-CD2 4.39Å; M1-F3 HydrophobicContact SD-CE2 3.38Å; M1-F3 WeakPolarHBondContact SD-CE2 3.42Å; M1-F3 HydrophobicContact SD-CZ 3.62Å; M1-F19 HydrophobicContact CE-CE1 3.75Å; M1-F19 HydrophobicContact CE-CE2 3.91Å; M1-F19 HydrophobicContact CE-CZ 3.39Å; M1-F19 HydrophobicContact SD-CD1 3.82Å; M1-F19 HydrophobicContact SD-CD2 3.78Å; M1-F19 HydrophobicContact SD-CE1 3.61Å; M1-F19 HydrophobicContact SD-CE2 3.57Å; M1-F19 VanDerWaalsContact SD-CE2 3.57Å; M1-F19 HydrophobicContact SD-CG 3.91Å; M1-F19 HydrophobicContact SD-CZ 3.49Å; M1-F19 WeakPolarHBondContact SD-CZ 3.33Å; M1-L22 HydrophobicContact CB-CD1 3.59Å; M1-L22 HydrophobicContact CB-CD2 4.48Å; M1-L22 VanDerWaalsContact N-CD1 3.34Å; M1-S24 PolarHBondContact N-O 3.21Å; M1-W26 PolarHBondContact O-N 3.3Å
2R89.8Confident88.6Confident184 Ų18482.4 Ų82.469%0.69438%0.38SS*.BIsolated β-bridgetrans-103119.2-173.4-78-172.4-176.5178.71.7109.7Q4 W26R2-Q4 VanDerWaalsContact CA-OE1 3.32Å; R2-W26 HydrophobicContact CB-CE3 4.32Å; R2-W26 HydrophobicContact CG-CD2 3.94Å; R2-W26 HydrophobicContact CG-CE3 3.28Å; R2-W26 HydrophobicContact CG-CG 4.46Å; R2-W26 HydrophobicContact CG-CZ3 3.77Å
3F89.7Confident88.1Confident42 Ų4284.2 Ų84.218%0.18439%0.386CS..  trans-131.722.9178.1-73.5-66.5000111M1 N6 F8 F16 L25 W26 L27 N30M1-F3 HydrophobicContact CB-CE2 4.31Å; M1-F3 HydrophobicContact CE-CE1 4.03Å; M1-F3 HydrophobicContact CE-CE2 3.72Å; M1-F3 HydrophobicContact CE-CZ 3.27Å; M1-F3 HydrophobicContact CG-CD2 4Å; M1-F3 HydrophobicContact CG-CE2 3.54Å; M1-F3 HydrophobicContact CG-CZ 4.06Å; M1-F3 HydrophobicContact SD-CD2 4.39Å; M1-F3 HydrophobicContact SD-CE2 3.38Å; M1-F3 WeakPolarHBondContact SD-CE2 3.42Å; M1-F3 HydrophobicContact SD-CZ 3.62Å; F3-N6 PolarHBondContact O-ND2 2.67Å; F3-N6 VanDerWaalsContact O-ND2 3.08Å; F3-F8 HydrophobicContact CB-CE2 3.99Å; F3-F8 AromaticContact CD1-CE2 3.84Å; F3-F8 HydrophobicContact CD1-CE2 3.84Å; F3-F8 HydrophobicContact CD1-CZ 4.16Å; F3-F8 HydrophobicContact CE1-CE2 4.48Å; F3-F8 HydrophobicContact CE1-CZ 4.36Å; F3-F8 HydrophobicContact CG-CE2 4.06Å; F3-F16 AromaticContact CD2-CE1 3.95Å; F3-F16 HydrophobicContact CD2-CE1 3.95Å; F3-F16 HydrophobicContact CE2-CD1 4.07Å; F3-F16 AromaticContact CE2-CE1 3.55Å; F3-F16 HydrophobicContact CE2-CE1 3.55Å; F3-F16 HydrophobicContact CZ-CE1 4.36Å; F3-L25 HydrophobicContact CD2-CD1 3.93Å; F3-L25 HydrophobicContact CE2-CD1 4.46Å; F3-W26 CarbonylContact C-O 3.28Å; F3-W26 WeakPolarHBondContact CA-O 3.45Å; F3-W26 WeakPolarHBondContact CB-O 2.92Å; F3-W26 PolarHBondContact N-O 3.13Å; F3-L27 HydrophobicContact CB-CD2 3.68Å; F3-L27 HydrophobicContact CD2-CD2 4.39Å; F3-L27 HydrophobicContact CG-CD2 4.38Å; F3-N30 PolarHBondContact O-ND2 3.44Å
4Q86.6Confident87.8Confident45 Ų4584 Ų8421%0.2139%0.39CS..THydrogen-bonded Turntrans-62.3156.2177.7-59.199.4-48.200112.4R2 N6 W26 D28R2-Q4 VanDerWaalsContact CA-OE1 3.32Å; Q4-N6 PolarHBondContact O-N 2.72Å; Q4-N6 PolarHBondContact O-ND2 3.42Å; Q4-W26 HydrophobicContact CG-CB 3.89Å; Q4-D28 CarbonylContact C-O 2.96Å; Q4-D28 WeakPolarHBondContact CA-O 3.46Å; Q4-D28 WeakPolarHBondContact CB-O 3.47Å; Q4-D28 HydrophobicContact CG-CB 3.87Å
5H88.3Confident87.8Confident129 Ų12982.7 Ų82.760%0.59738%0.384SS*.THydrogen-bonded Turntrans5733.4176.2-37.4-79.1000113.8D28 E29H5-D28 PolarHBondContact N-O 2.8Å; H5-E29 WeakPolarHBondContact CA-O 3.49Å; H5-E29 IonicContact CE1-OE1 3.33Å; H5-E29 PolarHBondContact CE1-OE1 2.96Å; H5-E29 IonicContact CE1-OE2 3.09Å; H5-E29 PolarHBondContact CE1-OE2 3.02Å; H5-E29 PolarHBondContact N-O 3.35Å; H5-E29 VanDerWaalsContact ND1-CD 3.31Å; H5-E29 IonicContact ND1-OE1 2.96Å; H5-E29 IonicContact ND1-OE2 2.71Å; H5-E29 PolarHBondContact ND1-OE2 2.66Å
6N91.2Very high87.8Confident76 Ų7677.8 Ų77.841%0.40636%0.361SS..  trans-101.9-176175.4-81.9-92.4000110.6F3 Q4 F8 N30F3-N6 PolarHBondContact O-ND2 2.67Å; F3-N6 VanDerWaalsContact O-ND2 3.08Å; Q4-N6 PolarHBondContact O-N 2.72Å; Q4-N6 PolarHBondContact O-ND2 3.42Å; N6-F8 HydrophobicContact CB-CD2 3.78Å; N6-F8 HydrophobicContact CB-CE2 3.95Å; N6-N30 VanDerWaalsContact CA-OD1 3.25Å; N6-N30 WeakPolarHBondContact CA-OD1 3.22Å; N6-N30 WeakPolarHBondContact CB-OD1 3.39Å; N6-N30 PolarHBondContact N-OD1 3.47Å; N6-N30 PolarHBondContact O-OD1 3.21Å; N6-N30 VanDerWaalsContact O-OD1 3.06Å
7Q91Very high87.6Confident167 Ų16778.9 Ų78.978%0.7837%0.374SS*.  trans-111.430.4-179.7-59-179.19.600111.9S9 N30Q7-S9 PolarHBondContact O-N 3.28Å; Q7-S9 VanDerWaalsContact O-N 3.15Å; Q7-N30 PolarHBondContact N-OD1 2.91Å
8F89.3Confident87.8Confident41 Ų4179.9 Ų79.918%0.1839%0.391CS..  trans-62.5119174.5-72.3-73.2000109.3F3 N6 L27 N30 Q31 I32F3-F8 HydrophobicContact CB-CE2 3.99Å; F3-F8 AromaticContact CD1-CE2 3.84Å; F3-F8 HydrophobicContact CD1-CE2 3.84Å; F3-F8 HydrophobicContact CD1-CZ 4.16Å; F3-F8 HydrophobicContact CE1-CE2 4.48Å; F3-F8 HydrophobicContact CE1-CZ 4.36Å; F3-F8 HydrophobicContact CG-CE2 4.06Å; N6-F8 HydrophobicContact CB-CD2 3.78Å; N6-F8 HydrophobicContact CB-CE2 3.95Å; F8-L27 HydrophobicContact CD2-CD2 4.09Å; F8-L27 HydrophobicContact CE2-CD2 4.42Å; F8-N30 HydrophobicContact CB-CB 4.36Å; F8-N30 WeakPolarHBondContact CB-OD1 3.41Å; F8-N30 VanDerWaalsContact CD2-OD1 3.27Å; F8-N30 WeakPolarHBondContact CD2-OD1 2.87Å; F8-N30 PolarHBondContact N-OD1 3.11Å; F8-N30 VanDerWaalsContact N-OD1 3.07Å; F8-Q31 CarbonylContact O-C 3.44Å; F8-Q31 VanDerWaalsContact O-CA 3.32Å; F8-Q31 WeakPolarHBondContact O-CA 3.09Å; F8-Q31 PolarHBondContact O-N 2.95Å; F8-I32 HydrophobicContact CB-CD1 4.3Å; F8-I32 HydrophobicContact CB-CG1 3.82Å; F8-I32 WeakPolarHBondContact O-CA 3.23Å; F8-I32 VanDerWaalsContact O-CG1 3.31Å; F8-I32 WeakPolarHBondContact O-CG1 2.91Å; F8-I32 PolarHBondContact O-N 2.61Å
9S87.6Confident87.9Confident53 Ų5379.7 Ų79.737%0.37139%0.388SS..  trans-103.4-23.7172.256.80000113.1Q7 Q31 E33 H34Q7-S9 PolarHBondContact O-N 3.28Å; Q7-S9 VanDerWaalsContact O-N 3.15Å; S9-Q31 WeakPolarHBondContact CA-O 3.13Å; S9-E33 PolarHBondContact O-N 2.84Å; S9-H34 PolarHBondContact O-N 2.87Å
10V87.2Confident87.6Confident45 Ų4579.4 Ų79.427%0.27339%0.392SS..EExtended strand (participates in β ladder)trans-138.8128.6178-176.60000108.5R12 H34V10-R12 HydrophobicContact CG1-CG 4.06Å; V10-H34 WeakPolarHBondContact CA-O 3.07Å; V10-H34 HydrophobicContact CG1-CB 4.12Å; V10-H34 HydrophobicContact CG2-CB 4.2Å
11L86.5Confident87.6Confident0 Ų081.6 Ų81.60%041%0.406CS..EExtended strand (participates in β ladder)trans-88.1113.7162.4-57.9-176.2000108.2F16 L27 I32 H34 I35 D36 A39 L40L11-F16 HydrophobicContact CD1-CE2 4.4Å; L11-F16 HydrophobicContact CD2-CE2 4.31Å; L11-F16 HydrophobicContact CD2-CZ 4.12Å; L11-L27 HydrophobicContact CD1-CD1 3.68Å; L11-L27 HydrophobicContact CD2-CD1 4.03Å; L11-L27 HydrophobicContact CD2-CD2 4.23Å; L11-I32 HydrophobicContact CD1-CD1 4.15Å; L11-I32 HydrophobicContact CD2-CD1 3.81Å; L11-I32 HydrophobicContact CD2-CG1 4.3Å; L11-I32 HydrophobicContact CG-CD1 3.96Å; L11-I32 HydrophobicContact CG-CG1 4.37Å; L11-I32 HydrophobicContact CG-CG2 4.1Å; L11-H34 PolarHBondContact N-O 2.81Å; L11-I35 HydrophobicContact CB-CB 4.5Å; L11-I35 HydrophobicContact CB-CG1 4.32Å; L11-I35 HydrophobicContact CB-CG2 4.21Å; L11-I35 HydrophobicContact CD1-CD1 3.93Å; L11-I35 HydrophobicContact CD1-CG1 3.86Å; L11-I35 HydrophobicContact CD1-CG2 4.18Å; L11-I35 HydrophobicContact CG-CG1 4.16Å; L11-D36 WeakPolarHBondContact O-CB 3.17Å; L11-D36 PolarHBondContact O-N 3.08Å; L11-A39 HydrophobicContact CB-CB 3.92Å; L11-L40 HydrophobicContact CD1-CD2 4.38Å
12R88.1Confident87.4Confident136 Ų13679 Ų7951%0.51339%0.393SS..  trans-88.2162.7-176.3-61.6-179.7-172.576.52.9111.7V10 D14 E15 A39V10-R12 HydrophobicContact CG1-CG 4.06Å; R12-D14 PolarHBondContact O-N 3.21Å; R12-E15 PolarHBondContact N-OE2 3.01Å; R12-E15 IonicContact NH1-OE2 3.15Å; R12-E15 VanDerWaalsContact O-CB 3.3Å; R12-E15 WeakPolarHBondContact O-CB 3.21Å; R12-E15 PolarHBondContact O-N 3.24Å; R12-A39 VanDerWaalsContact O-CA 3.3Å; R12-A39 WeakPolarHBondContact O-CA 3.45Å; R12-A39 WeakPolarHBondContact O-CB 3.05Å
13K82.2Confident87.2Confident105 Ų10574.7 Ų74.746%0.45738%0.383SS..THydrogen-bonded Turntrans-47.2138.1161.4175.2170.3-170.9-69.20110.4E15 E38K13-E15 PolarHBondContact O-N 2.82Å; K13-E15 VanDerWaalsContact O-N 3.14Å; K13-E38 HydrophobicContact CB-CB 4.01Å; K13-E38 HydrophobicContact CD-CB 4.12Å; K13-E38 HydrophobicContact CD-CG 4.08Å; K13-E38 HydrophobicContact CG-CB 3.72Å; K13-E38 HydrophobicContact CG-CG 4.25Å
14D83.5Confident86.9Confident82 Ų8273.8 Ų73.844%0.43938%0.382SS..THydrogen-bonded Turntrans63.26177.9-51.3-32.2000116.4R12 F16 V17R12-D14 PolarHBondContact O-N 3.21Å; D14-F16 PolarHBondContact O-N 3.33Å; D14-V17 HydrophobicContact CB-CB 4.03Å; D14-V17 HydrophobicContact CB-CG1 4.14Å; D14-V17 VanDerWaalsContact O-CB 3.32Å; D14-V17 WeakPolarHBondContact O-CB 3.01Å; D14-V17 VanDerWaalsContact O-CG1 3.23Å; D14-V17 WeakPolarHBondContact O-CG1 3.38Å; D14-V17 PolarHBondContact O-N 2.93Å
15E87.7Confident86.9Confident65 Ų6571.7 Ų71.730%0.30437%0.372SS..THydrogen-bonded Turntrans-52.8-32.5-179.2-165.981.3-133.300113.3R12 K13R12-E15 PolarHBondContact N-OE2 3.01Å; R12-E15 IonicContact NH1-OE2 3.15Å; R12-E15 VanDerWaalsContact O-CB 3.3Å; R12-E15 WeakPolarHBondContact O-CB 3.21Å; R12-E15 PolarHBondContact O-N 3.24Å; K13-E15 PolarHBondContact O-N 2.82Å; K13-E15 VanDerWaalsContact O-N 3.14Å
16F87.6Confident86.9Confident4 Ų468.7 Ų68.72%0.01836%0.355CS..THydrogen-bonded Turntrans-112.416.4178.4-53-60.6000114.3F3 L11 D14 S18 F19 L25 L27 A39 L40 L42F3-F16 AromaticContact CD2-CE1 3.95Å; F3-F16 HydrophobicContact CD2-CE1 3.95Å; F3-F16 HydrophobicContact CE2-CD1 4.07Å; F3-F16 AromaticContact CE2-CE1 3.55Å; F3-F16 HydrophobicContact CE2-CE1 3.55Å; F3-F16 HydrophobicContact CZ-CE1 4.36Å; L11-F16 HydrophobicContact CD1-CE2 4.4Å; L11-F16 HydrophobicContact CD2-CE2 4.31Å; L11-F16 HydrophobicContact CD2-CZ 4.12Å; D14-F16 PolarHBondContact O-N 3.33Å; F16-S18 PolarHBondContact O-N 3.19Å; F16-S18 VanDerWaalsContact O-N 3.16Å; F16-F19 HydrophobicContact CB-CD2 4.34Å; F16-F19 HydrophobicContact CD1-CD2 4.47Å; F16-F19 PolarHBondContact O-N 3.11Å; F16-L25 HydrophobicContact CD2-CD2 3.85Å; F16-L25 HydrophobicContact CE1-CD1 4.07Å; F16-L25 HydrophobicContact CE1-CD2 4.41Å; F16-L25 HydrophobicContact CE2-CD2 3.6Å; F16-L25 HydrophobicContact CG-CD2 4.38Å; F16-L25 HydrophobicContact CZ-CD1 4.13Å; F16-L25 HydrophobicContact CZ-CD2 3.91Å; F16-L27 HydrophobicContact CE2-CD1 4.35Å; F16-L27 HydrophobicContact CZ-CD1 4.07Å; F16-L27 HydrophobicContact CZ-CD2 4.25Å; F16-A39 WeakPolarHBondContact CD2-O 3.48Å; F16-L40 HydrophobicContact CD2-CD2 4.09Å; F16-L40 HydrophobicContact CE2-CD2 3.99Å; F16-L42 HydrophobicContact CB-CD1 4.23Å; F16-L42 HydrophobicContact CB-CD2 3.87Å; F16-L42 HydrophobicContact CB-CG 4.48Å; F16-L42 HydrophobicContact CD2-CD1 4.25Å; F16-L42 HydrophobicContact CG-CD1 4.5Å
17V85.1Confident86.8Confident97 Ų9765 Ų6559%0.58834%0.336SS*.THydrogen-bonded Turntrans-58-32-175.773.40000113.2D14 F19D14-V17 HydrophobicContact CB-CB 4.03Å; D14-V17 HydrophobicContact CB-CG1 4.14Å; D14-V17 VanDerWaalsContact O-CB 3.32Å; D14-V17 WeakPolarHBondContact O-CB 3.01Å; D14-V17 VanDerWaalsContact O-CG1 3.23Å; D14-V17 WeakPolarHBondContact O-CG1 3.38Å; D14-V17 PolarHBondContact O-N 2.93Å; V17-F19 PolarHBondContact O-N 3.32Å
18S90.3Very high86.4Confident97 Ų9758 Ų5868%0.67830%0.304SS*.THydrogen-bonded Turntrans-71.4-2.6177.1-560000114.3F16 P20F16-S18 PolarHBondContact O-N 3.19Å; F16-S18 VanDerWaalsContact O-N 3.16Å; S18-P20 WeakPolarHBondContact O-CD 3.15Å
19F89.7Confident86.3Confident75 Ų7561 Ų6133%0.32932%0.319SS..  trans-123.557.4-176-49.4-72.2000112.6M1 F16 V17 N21 L22M1-F19 HydrophobicContact CE-CE1 3.75Å; M1-F19 HydrophobicContact CE-CE2 3.91Å; M1-F19 HydrophobicContact CE-CZ 3.39Å; M1-F19 HydrophobicContact SD-CD1 3.82Å; M1-F19 HydrophobicContact SD-CD2 3.78Å; M1-F19 HydrophobicContact SD-CE1 3.61Å; M1-F19 HydrophobicContact SD-CE2 3.57Å; M1-F19 VanDerWaalsContact SD-CE2 3.57Å; M1-F19 HydrophobicContact SD-CG 3.91Å; M1-F19 HydrophobicContact SD-CZ 3.49Å; M1-F19 WeakPolarHBondContact SD-CZ 3.33Å; F16-F19 HydrophobicContact CB-CD2 4.34Å; F16-F19 HydrophobicContact CD1-CD2 4.47Å; F16-F19 PolarHBondContact O-N 3.11Å; V17-F19 PolarHBondContact O-N 3.32Å; F19-N21 PolarHBondContact O-N 3.11Å; F19-L22 HydrophobicContact CB-CB 4.07Å; F19-L22 HydrophobicContact CB-CD2 4.3Å; F19-L22 WeakPolarHBondContact O-CB 3.24Å; F19-L22 PolarHBondContact O-N 3.02Å
20P83.1Confident86.4Confident73 Ų7359 Ų5947%0.47430%0.303SS..THydrogen-bonded Turntrans-61.7-22.5-174.626.3-36.3000114.1S18 N44S18-P20 WeakPolarHBondContact O-CD 3.15Å; P20-N44 PolarHBondContact O-ND2 3.44Å
21N86.5Confident86.5Confident127 Ų12760.1 Ų60.168%0.67931%0.306SS*.THydrogen-bonded Turntrans-99.218.9-179.6-61.2-35.6000113.1F19 I23F19-N21 PolarHBondContact O-N 3.11Å; N21-I23 PolarHBondContact O-N 3.42Å
22L85.7Confident86.5Confident16 Ų1660.1 Ų60.18%0.08431%0.306CS..  trans-70.1112.3-176.3-173.358.4000111.9M1 F19 S24 L25 L42 N44 L45M1-L22 HydrophobicContact CB-CD1 3.59Å; M1-L22 HydrophobicContact CB-CD2 4.48Å; M1-L22 VanDerWaalsContact N-CD1 3.34Å; F19-L22 HydrophobicContact CB-CB 4.07Å; F19-L22 HydrophobicContact CB-CD2 4.3Å; F19-L22 WeakPolarHBondContact O-CB 3.24Å; F19-L22 PolarHBondContact O-N 3.02Å; L22-S24 VanDerWaalsContact CD1-O 3.22Å; L22-S24 WeakPolarHBondContact CD1-O 3.39Å; L22-L25 HydrophobicContact CD2-CB 4.06Å; L22-L25 HydrophobicContact CD2-CD1 4.24Å; L22-L25 HydrophobicContact CD2-CD2 4.32Å; L22-L25 HydrophobicContact CD2-CG 4.44Å; L22-L42 HydrophobicContact CB-CD2 4.34Å; L22-L42 HydrophobicContact CD2-CD1 4.01Å; L22-L42 HydrophobicContact CD2-CD2 4.34Å; L22-N44 CarbonylContact O-C 3Å; L22-N44 VanDerWaalsContact O-C 3.31Å; L22-L45 HydrophobicContact CD2-CD1 4.46Å; L22-L45 HydrophobicContact CG-CD1 4.01Å; L22-L45 WeakPolarHBondContact O-CA 3.29Å; L22-L45 PolarHBondContact O-N 3.44Å
23I85.1Confident86.3Confident94 Ų9456.9 Ų56.948%0.48230%0.297SS..  trans-89.4-36.2179.6-62.2171.7000112.4N21 R46 N47N21-I23 PolarHBondContact O-N 3.42Å; I23-R46 HydrophobicContact CG2-CB 4.17Å; I23-R46 HydrophobicContact CG2-CG 4.18Å; I23-R46 PolarHBondContact O-N 2.98Å; I23-N47 PolarHBondContact O-N 3.12Å; I23-N47 VanDerWaalsContact O-N 3.09Å
24S83.6Confident86.2Confident23 Ų2356.1 Ų56.116%0.16129%0.294CS..EExtended strand (participates in β ladder)trans-133.6131-180-550000110.5M1 L22 N47M1-S24 PolarHBondContact N-O 3.21Å; L22-S24 VanDerWaalsContact CD1-O 3.22Å; L22-S24 WeakPolarHBondContact CD1-O 3.39Å; S24-N47 WeakPolarHBondContact CA-O 3.43Å; S24-N47 PolarHBondContact OG-ND2 2.96Å
25L86.7Confident86Confident0 Ų052.9 Ų52.90%028%0.277CS..EExtended strand (participates in β ladder)trans-122.4118.9177.1176.353.6000109.1F3 F16 L22 L27 L40 L42 L45 N47 L48 Y49F3-L25 HydrophobicContact CD2-CD1 3.93Å; F3-L25 HydrophobicContact CE2-CD1 4.46Å; F16-L25 HydrophobicContact CD2-CD2 3.85Å; F16-L25 HydrophobicContact CE1-CD1 4.07Å; F16-L25 HydrophobicContact CE1-CD2 4.41Å; F16-L25 HydrophobicContact CE2-CD2 3.6Å; F16-L25 HydrophobicContact CG-CD2 4.38Å; F16-L25 HydrophobicContact CZ-CD1 4.13Å; F16-L25 HydrophobicContact CZ-CD2 3.91Å; L22-L25 HydrophobicContact CD2-CB 4.06Å; L22-L25 HydrophobicContact CD2-CD1 4.24Å; L22-L25 HydrophobicContact CD2-CD2 4.32Å; L22-L25 HydrophobicContact CD2-CG 4.44Å; L25-L27 HydrophobicContact CD1-CD1 4.15Å; L25-L27 HydrophobicContact CD1-CG 4Å; L25-L27 HydrophobicContact CD2-CD1 3.84Å; L25-L27 HydrophobicContact CG-CD1 3.84Å; L25-L27 HydrophobicContact CG-CG 4.08Å; L25-L40 HydrophobicContact CD2-CD2 3.81Å; L25-L42 HydrophobicContact CD2-CD1 4.08Å; L25-L45 HydrophobicContact CB-CD1 3.79Å; L25-N47 PolarHBondContact N-O 2.98Å; L25-L48 HydrophobicContact CB-CD1 4.06Å; L25-L48 HydrophobicContact CD2-CD1 3.97Å; L25-L48 HydrophobicContact CG-CD1 3.98Å; L25-Y49 PolarHBondContact O-N 2.95Å
26W88.2Confident85.7Confident66 Ų6652.8 Ų52.825%0.2528%0.278CS..EExtended strand (participates in β ladder)trans-108.5117.4176.1-60.6-88.2000110M1 R2 F3 Q4 Y49M1-W26 PolarHBondContact O-N 3.3Å; R2-W26 HydrophobicContact CB-CE3 4.32Å; R2-W26 HydrophobicContact CG-CD2 3.94Å; R2-W26 HydrophobicContact CG-CE3 3.28Å; R2-W26 HydrophobicContact CG-CG 4.46Å; R2-W26 HydrophobicContact CG-CZ3 3.77Å; F3-W26 CarbonylContact C-O 3.28Å; F3-W26 WeakPolarHBondContact CA-O 3.45Å; F3-W26 WeakPolarHBondContact CB-O 2.92Å; F3-W26 PolarHBondContact N-O 3.13Å; Q4-W26 HydrophobicContact CG-CB 3.89Å; W26-Y49 AromaticContact CD1-CD2 3.08Å; W26-Y49 AromaticContact CD1-CE2 3.62Å; W26-Y49 AromaticContact CD1-CG 3.56Å; W26-Y49 HydrophobicContact CD2-CD2 4.33Å; W26-Y49 AromaticContact CE2-CE2 3.84Å; W26-Y49 AromaticContact CG-CD2 3.78Å; W26-Y49 HydrophobicContact CG-CD2 3.78Å; W26-Y49 HydrophobicContact CG-CE2 4.39Å; W26-Y49 HydrophobicContact CG-CG 4.45Å; W26-Y49 HydrophobicContact CZ2-CE2 4.45Å; W26-Y49 AromaticContact NE1-CD2 3.23Å; W26-Y49 AromaticContact NE1-CE2 3.18Å; W26-Y49 AromaticContact NE1-CG 3.96Å; W26-Y49 AromaticContact NE1-CZ 3.92Å
27L88.2Confident84.9Confident0 Ų057.8 Ų57.80%030%0.302CS..  trans-125.719179-73.8163.2000111F3 F8 L11 F16 L25 N30 I32 Y49 L50 N53F3-L27 HydrophobicContact CB-CD2 3.68Å; F3-L27 HydrophobicContact CD2-CD2 4.39Å; F3-L27 HydrophobicContact CG-CD2 4.38Å; F8-L27 HydrophobicContact CD2-CD2 4.09Å; F8-L27 HydrophobicContact CE2-CD2 4.42Å; L11-L27 HydrophobicContact CD1-CD1 3.68Å; L11-L27 HydrophobicContact CD2-CD1 4.03Å; L11-L27 HydrophobicContact CD2-CD2 4.23Å; F16-L27 HydrophobicContact CE2-CD1 4.35Å; F16-L27 HydrophobicContact CZ-CD1 4.07Å; F16-L27 HydrophobicContact CZ-CD2 4.25Å; L25-L27 HydrophobicContact CD1-CD1 4.15Å; L25-L27 HydrophobicContact CD1-CG 4Å; L25-L27 HydrophobicContact CD2-CD1 3.84Å; L25-L27 HydrophobicContact CG-CD1 3.84Å; L25-L27 HydrophobicContact CG-CG 4.08Å; L27-N30 WeakPolarHBondContact O-CB 3.32Å; L27-N30 PolarHBondContact O-ND2 2.78Å; L27-I32 HydrophobicContact CB-CD1 4.01Å; L27-I32 HydrophobicContact CD1-CD1 4.24Å; L27-I32 HydrophobicContact CD2-CD1 4.3Å; L27-I32 HydrophobicContact CG-CD1 4.43Å; L27-Y49 WeakPolarHBondContact CA-O 3.39Å; L27-Y49 PolarHBondContact N-O 3.44Å; L27-L50 HydrophobicContact CB-CD2 3.77Å; L27-L50 HydrophobicContact CD1-CD2 3.82Å; L27-L50 HydrophobicContact CG-CD2 4.47Å; L27-N53 PolarHBondContact O-ND2 2.67Å
28D83.2Confident84.4Confident20 Ų2054.9 Ų54.911%0.10728%0.282CS..  trans-58.7148.7-179.5-49.2-68.6000112Q4 H5 N30 Y49 L50 R51Q4-D28 CarbonylContact C-O 2.96Å; Q4-D28 WeakPolarHBondContact CA-O 3.46Å; Q4-D28 WeakPolarHBondContact CB-O 3.47Å; Q4-D28 HydrophobicContact CG-CB 3.87Å; H5-D28 PolarHBondContact N-O 2.8Å; D28-N30 PolarHBondContact O-N 2.71Å; D28-N30 PolarHBondContact O-ND2 3.27Å; D28-Y49 VanDerWaalsContact OD1-C 3.29Å; D28-Y49 WeakPolarHBondContact OD1-CB 2.93Å; D28-Y49 VanDerWaalsContact OD2-CB 3.26Å; D28-Y49 WeakPolarHBondContact OD2-CB 3.31Å; D28-L50 PolarHBondContact OD1-N 3.16Å; D28-R51 CarbonylContact C-O 3.38Å; D28-R51 WeakPolarHBondContact CA-O 3.38Å; D28-R51 HydrophobicContact CB-CB 4.16Å; D28-R51 WeakPolarHBondContact OD1-CB 3.09Å; D28-R51 PolarHBondContact OD1-N 3.18Å
29E87.2Confident84.1Confident104 Ų10450.4 Ų50.449%0.48625%0.251SS..SBendtrans55.651.2178.8-63.7178.2-13300112.6H5 R51 A52H5-E29 WeakPolarHBondContact CA-O 3.49Å; H5-E29 IonicContact CE1-OE1 3.33Å; H5-E29 PolarHBondContact CE1-OE1 2.96Å; H5-E29 IonicContact CE1-OE2 3.09Å; H5-E29 PolarHBondContact CE1-OE2 3.02Å; H5-E29 PolarHBondContact N-O 3.35Å; H5-E29 VanDerWaalsContact ND1-CD 3.31Å; H5-E29 IonicContact ND1-OE1 2.96Å; H5-E29 IonicContact ND1-OE2 2.71Å; H5-E29 PolarHBondContact ND1-OE2 2.66Å; E29-R51 PolarHBondContact N-O 3.43Å; E29-A52 VanDerWaalsContact CA-O 3.29Å; E29-A52 WeakPolarHBondContact CA-O 3.23Å; E29-A52 HydrophobicContact CB-CB 4.47Å; E29-A52 HydrophobicContact CG-CB 3.72Å
30N88.6Confident83.5Confident9 Ų947 Ų475%0.04824%0.236CC..SBendtrans-114.7-168.1170.5-87.1-91.5000109.8F3 N6 Q7 F8 L27 D28 I32 A52 N53F3-N30 PolarHBondContact O-ND2 3.44Å; N6-N30 VanDerWaalsContact CA-OD1 3.25Å; N6-N30 WeakPolarHBondContact CA-OD1 3.22Å; N6-N30 WeakPolarHBondContact CB-OD1 3.39Å; N6-N30 PolarHBondContact N-OD1 3.47Å; N6-N30 PolarHBondContact O-OD1 3.21Å; N6-N30 VanDerWaalsContact O-OD1 3.06Å; Q7-N30 PolarHBondContact N-OD1 2.91Å; F8-N30 HydrophobicContact CB-CB 4.36Å; F8-N30 WeakPolarHBondContact CB-OD1 3.41Å; F8-N30 VanDerWaalsContact CD2-OD1 3.27Å; F8-N30 WeakPolarHBondContact CD2-OD1 2.87Å; F8-N30 PolarHBondContact N-OD1 3.11Å; F8-N30 VanDerWaalsContact N-OD1 3.07Å; L27-N30 WeakPolarHBondContact O-CB 3.32Å; L27-N30 PolarHBondContact O-ND2 2.78Å; D28-N30 PolarHBondContact O-N 2.71Å; D28-N30 PolarHBondContact O-ND2 3.27Å; N30-I32 HydrophobicContact CB-CD1 4.15Å; N30-I32 HydrophobicContact CB-CG1 4.03Å; N30-A52 PolarHBondContact N-O 2.96Å; N30-A52 VanDerWaalsContact O-O 3.1Å; N30-N53 WeakPolarHBondContact CA-OD1 3.09Å; N30-N53 WeakPolarHBondContact CB-OD1 3.24Å; N30-N53 PolarHBondContact O-OD1 2.98Å
31Q90Very high83.2Confident70 Ų7050.7 Ų50.733%0.32724%0.24SC..  trans-117.826.3179.5-58.5-175.540.500111F8 S9 E33 N53 R54F8-Q31 CarbonylContact O-C 3.44Å; F8-Q31 VanDerWaalsContact O-CA 3.32Å; F8-Q31 WeakPolarHBondContact O-CA 3.09Å; F8-Q31 PolarHBondContact O-N 2.95Å; S9-Q31 WeakPolarHBondContact CA-O 3.13Å; Q31-E33 PolarHBondContact O-N 3.2Å; Q31-E33 VanDerWaalsContact O-N 3.09Å; Q31-N53 PolarHBondContact N-OD1 2.62Å; Q31-R54 VanDerWaalsContact CD-NH2 3.34Å; Q31-R54 VanDerWaalsContact OE1-CZ 3.29Å; Q31-R54 VanDerWaalsContact OE1-NH1 3.16Å
32I86.3Confident82.9Confident0 Ų045 Ų450%021%0.21CC..  trans-65.5115.1-168.5-60.8163.6000108.5F8 L11 L27 N30 H34 I35 L50 N53 R54 I55F8-I32 HydrophobicContact CB-CD1 4.3Å; F8-I32 HydrophobicContact CB-CG1 3.82Å; F8-I32 WeakPolarHBondContact O-CA 3.23Å; F8-I32 VanDerWaalsContact O-CG1 3.31Å; F8-I32 WeakPolarHBondContact O-CG1 2.91Å; F8-I32 PolarHBondContact O-N 2.61Å; L11-I32 HydrophobicContact CD1-CD1 4.15Å; L11-I32 HydrophobicContact CD2-CD1 3.81Å; L11-I32 HydrophobicContact CD2-CG1 4.3Å; L11-I32 HydrophobicContact CG-CD1 3.96Å; L11-I32 HydrophobicContact CG-CG1 4.37Å; L11-I32 HydrophobicContact CG-CG2 4.1Å; L27-I32 HydrophobicContact CB-CD1 4.01Å; L27-I32 HydrophobicContact CD1-CD1 4.24Å; L27-I32 HydrophobicContact CD2-CD1 4.3Å; L27-I32 HydrophobicContact CG-CD1 4.43Å; N30-I32 HydrophobicContact CB-CD1 4.15Å; N30-I32 HydrophobicContact CB-CG1 4.03Å; I32-H34 WeakPolarHBondContact CG2-O 3.15Å; I32-I35 HydrophobicContact CG2-CD1 4.26Å; I32-I35 HydrophobicContact CG2-CG1 3.71Å; I32-L50 HydrophobicContact CD1-CD2 3.9Å; I32-N53 HydrophobicContact CB-CB 4.31Å; I32-N53 VanDerWaalsContact CB-OD1 3.23Å; I32-N53 WeakPolarHBondContact CB-OD1 3.12Å; I32-N53 WeakPolarHBondContact CD1-OD1 3.45Å; I32-N53 WeakPolarHBondContact CG1-OD1 3.19Å; I32-N53 PolarHBondContact N-OD1 2.91Å; I32-R54 CarbonylContact O-C 3.56Å; I32-R54 WeakPolarHBondContact O-CA 3.3Å; I32-R54 PolarHBondContact O-N 3.18Å; I32-I55 HydrophobicContact CB-CG1 4.3Å; I32-I55 HydrophobicContact CG2-CG1 4.1Å; I32-I55 WeakPolarHBondContact O-CA 3.4Å; I32-I55 VanDerWaalsContact O-CG1 3.29Å; I32-I55 WeakPolarHBondContact O-CG1 3.34Å; I32-I55 PolarHBondContact O-N 3.17Å
33E84.4Confident82.3Confident68 Ų6847.8 Ų47.832%0.31823%0.229SC..  trans-102.4-33.5177-72.7165.4-157.200110.4S9 Q31 R54 F57S9-E33 PolarHBondContact O-N 2.84Å; Q31-E33 PolarHBondContact O-N 3.2Å; Q31-E33 VanDerWaalsContact O-N 3.09Å; E33-R54 HydrophobicContact CG-CB 3.49Å; E33-R54 VanDerWaalsContact CG-CB 3.49Å; E33-R54 HydrophobicContact CG-CG 4.42Å; E33-R54 WeakPolarHBondContact OE1-CD 3.44Å; E33-R54 IonicContact OE1-CZ 3.91Å; E33-R54 IonicContact OE1-NE 3.83Å; E33-R54 IonicContact OE1-NH1 2.8Å; E33-R54 PolarHBondContact OE1-NH1 2.96Å; E33-F57 WeakPolarHBondContact O-CE1 3.47Å
34H79.7Confident82.1Confident89 Ų8946.4 Ų46.441%0.41222%0.222SC..EExtended strand (participates in β ladder)trans-126.5138.1-178-61.1-103.6000112.3S9 V10 L11 I32 F57S9-H34 PolarHBondContact O-N 2.87Å; V10-H34 WeakPolarHBondContact CA-O 3.07Å; V10-H34 HydrophobicContact CG1-CB 4.12Å; V10-H34 HydrophobicContact CG2-CB 4.2Å; L11-H34 PolarHBondContact N-O 2.81Å; I32-H34 WeakPolarHBondContact CG2-O 3.15Å; H34-F57 HydrophobicContact CB-CE1 3.89Å; H34-F57 HydrophobicContact CB-CZ 3.79Å; H34-F57 AromaticContact CE1-CE1 3.66Å; H34-F57 AromaticContact CG-CE1 3.52Å; H34-F57 AromaticContact CG-CZ 3.76Å; H34-F57 AromaticContact ND1-CE1 3.08Å; H34-F57 WeakPolarHBondContact ND1-CE1 3.09Å; H34-F57 AromaticContact ND1-CZ 3.24Å; H34-F57 WeakPolarHBondContact ND1-CZ 3.48Å
35I79.5Confident81.9Confident13 Ų1345.3 Ų45.37%0.06722%0.215CC..EExtended strand (participates in β ladder)trans-123.1121.2168.9-58.5-180000108.2L11 I32 A39 L40 L50 I55 F82L11-I35 HydrophobicContact CB-CB 4.5Å; L11-I35 HydrophobicContact CB-CG1 4.32Å; L11-I35 HydrophobicContact CB-CG2 4.21Å; L11-I35 HydrophobicContact CD1-CD1 3.93Å; L11-I35 HydrophobicContact CD1-CG1 3.86Å; L11-I35 HydrophobicContact CD1-CG2 4.18Å; L11-I35 HydrophobicContact CG-CG1 4.16Å; I32-I35 HydrophobicContact CG2-CD1 4.26Å; I32-I35 HydrophobicContact CG2-CG1 3.71Å; I35-A39 HydrophobicContact CG2-CB 4.22Å; I35-L40 HydrophobicContact CG2-CD1 3.98Å; I35-L40 HydrophobicContact CG2-CG 4.3Å; I35-L50 HydrophobicContact CD1-CD1 4.06Å; I35-L50 HydrophobicContact CD1-CD2 4.4Å; I35-I55 HydrophobicContact CD1-CD1 3.88Å; I35-I55 HydrophobicContact CD1-CG1 4.49Å; I35-F82 HydrophobicContact CB-CE1 4.16Å; I35-F82 HydrophobicContact CD1-CE1 4.02Å; I35-F82 HydrophobicContact CD1-CZ 3.98Å; I35-F82 HydrophobicContact CG2-CD1 4.42Å; I35-F82 HydrophobicContact CG2-CE1 3.78Å
36D81Confident81.4Confident63 Ų6350.4 Ų50.434%0.33723%0.234SC..  trans-67.7140.3172-173.5-63.8000110.4L11 E38 A39L11-D36 WeakPolarHBondContact O-CB 3.17Å; L11-D36 PolarHBondContact O-N 3.08Å; D36-E38 PolarHBondContact O-N 2.88Å; D36-E38 VanDerWaalsContact O-N 3.08Å; D36-E38 WeakPolarHBondContact OD1-CB 3.09Å; D36-E38 PolarHBondContact OD1-N 3.06Å; D36-A39 HydrophobicContact CB-CB 4.18Å; D36-A39 VanDerWaalsContact O-CB 3.24Å; D36-A39 WeakPolarHBondContact O-CB 3.19Å; D36-A39 PolarHBondContact O-N 3.22Å
37Q71.9Confident80.9Confident110 Ų11049 Ų4951%0.51423%0.231SC..THydrogen-bonded Turntrans-54.9-28.3-179.569.7-173-12.100113.9S81Q37-S81 WeakPolarHBondContact CA-OG 3.33Å; Q37-S81 WeakPolarHBondContact CB-OG 3.39Å
38E74.7Confident80.6Confident36 Ų3649 Ų4917%0.16823%0.231CC..THydrogen-bonded Turntrans-91.6-16.8-179.4-57.4-66.290.700113K13 D36 L40 R41K13-E38 HydrophobicContact CB-CB 4.01Å; K13-E38 HydrophobicContact CD-CB 4.12Å; K13-E38 HydrophobicContact CD-CG 4.08Å; K13-E38 HydrophobicContact CG-CB 3.72Å; K13-E38 HydrophobicContact CG-CG 4.25Å; D36-E38 PolarHBondContact O-N 2.88Å; D36-E38 VanDerWaalsContact O-N 3.08Å; D36-E38 WeakPolarHBondContact OD1-CB 3.09Å; D36-E38 PolarHBondContact OD1-N 3.06Å; E38-L40 PolarHBondContact O-N 3.06Å; E38-L40 VanDerWaalsContact O-N 3.12Å; E38-R41 PolarHBondContact O-N 3.13Å; E38-R41 IonicContact OE1-CZ 2.88Å; E38-R41 IonicContact OE1-NE 3.57Å; E38-R41 PolarHBondContact OE1-NE 3.42Å; E38-R41 IonicContact OE1-NH2 3.02Å; E38-R41 PolarHBondContact OE1-NH2 3.08Å; E38-R41 IonicContact OE2-CZ 2.66Å; E38-R41 IonicContact OE2-NE 2.78Å; E38-R41 PolarHBondContact OE2-NE 2.82Å; E38-R41 IonicContact OE2-NH1 3.81Å; E38-R41 PolarHBondContact OE2-NH1 3.2Å; E38-R41 IonicContact OE2-NH2 3.05Å; E38-R41 PolarHBondContact OE2-NH2 2.81Å
39A82.6Confident80.6Confident3 Ų350.3 Ų50.33%0.02524%0.235CC..THydrogen-bonded Turntrans-57-33.6-173.100000113.1L11 R12 F16 I35 D36L11-A39 HydrophobicContact CB-CB 3.92Å; R12-A39 VanDerWaalsContact O-CA 3.3Å; R12-A39 WeakPolarHBondContact O-CA 3.45Å; R12-A39 WeakPolarHBondContact O-CB 3.05Å; F16-A39 WeakPolarHBondContact CD2-O 3.48Å; I35-A39 HydrophobicContact CG2-CB 4.22Å; D36-A39 HydrophobicContact CB-CB 4.18Å; D36-A39 VanDerWaalsContact O-CB 3.24Å; D36-A39 WeakPolarHBondContact O-CB 3.19Å; D36-A39 PolarHBondContact O-N 3.22Å
40L77Confident80.3Confident3 Ų345.3 Ų45.32%0.01621%0.212CC..THydrogen-bonded Turntrans-108.929.5-174.6-60.2175000112.7L11 F16 L25 I35 E38 L42 L48 F82 L85L11-L40 HydrophobicContact CD1-CD2 4.38Å; F16-L40 HydrophobicContact CD2-CD2 4.09Å; F16-L40 HydrophobicContact CE2-CD2 3.99Å; L25-L40 HydrophobicContact CD2-CD2 3.81Å; I35-L40 HydrophobicContact CG2-CD1 3.98Å; I35-L40 HydrophobicContact CG2-CG 4.3Å; E38-L40 PolarHBondContact O-N 3.06Å; E38-L40 VanDerWaalsContact O-N 3.12Å; L40-L42 HydrophobicContact CD2-CD1 4.2Å; L40-L42 PolarHBondContact O-N 2.9Å; L40-L48 HydrophobicContact CD1-CD2 3.81Å; L40-F82 HydrophobicContact CD1-CD1 4.08Å; L40-F82 HydrophobicContact CD1-CE1 4.03Å; L40-F82 HydrophobicContact CD1-CZ 4.47Å; L40-L85 HydrophobicContact CB-CD1 4.1Å; L40-L85 HydrophobicContact CB-CD2 4.28Å; L40-L85 HydrophobicContact CB-CG 4.26Å; L40-L85 HydrophobicContact CD1-CD1 4.24Å; L40-L85 WeakPolarHBondContact O-CD2 3.32Å
41R77.8Confident79.9Confident151 Ų15150.5 Ų50.557%0.5723%0.231SC*.  trans-71.169.4169.4-75.9-169171.8-158.610.3112.1E38 P84E38-R41 PolarHBondContact O-N 3.13Å; E38-R41 IonicContact OE1-CZ 2.88Å; E38-R41 IonicContact OE1-NE 3.57Å; E38-R41 PolarHBondContact OE1-NE 3.42Å; E38-R41 IonicContact OE1-NH2 3.02Å; E38-R41 PolarHBondContact OE1-NH2 3.08Å; E38-R41 IonicContact OE2-CZ 2.66Å; E38-R41 IonicContact OE2-NE 2.78Å; E38-R41 PolarHBondContact OE2-NE 2.82Å; E38-R41 IonicContact OE2-NH1 3.81Å; E38-R41 PolarHBondContact OE2-NH1 3.2Å; E38-R41 IonicContact OE2-NH2 3.05Å; E38-R41 PolarHBondContact OE2-NH2 2.81Å; R41-P84 HydrophobicContact CG-CB 3.85Å; R41-P84 HydrophobicContact CG-CG 3.93Å
42L79.1Confident79.5Confident7 Ų748.9 Ų48.94%0.03723%0.229CC..  trans-11892.2-172.2-66.3167.3000109.8F16 L22 L25 L40 N44 L45 L85F16-L42 HydrophobicContact CB-CD1 4.23Å; F16-L42 HydrophobicContact CB-CD2 3.87Å; F16-L42 HydrophobicContact CB-CG 4.48Å; F16-L42 HydrophobicContact CD2-CD1 4.25Å; F16-L42 HydrophobicContact CG-CD1 4.5Å; L22-L42 HydrophobicContact CB-CD2 4.34Å; L22-L42 HydrophobicContact CD2-CD1 4.01Å; L22-L42 HydrophobicContact CD2-CD2 4.34Å; L25-L42 HydrophobicContact CD2-CD1 4.08Å; L40-L42 HydrophobicContact CD2-CD1 4.2Å; L40-L42 PolarHBondContact O-N 2.9Å; L42-N44 PolarHBondContact O-N 2.83Å; L42-N44 VanDerWaalsContact O-N 3.08Å; L42-L45 HydrophobicContact CB-CB 3.73Å; L42-L45 HydrophobicContact CB-CD2 4.43Å; L42-L45 HydrophobicContact CD1-CD1 4.4Å; L42-L45 HydrophobicContact CD1-CD2 4Å; L42-L45 WeakPolarHBondContact O-CB 3.08Å; L42-L45 PolarHBondContact O-N 3.09Å; L42-L85 HydrophobicContact CB-CD2 4.37Å
43P74.7Confident79.4Confident74 Ų7449.3 Ų49.348%0.48123%0.231SC..THydrogen-bonded Turntrans-63.8-23.6-167.425.2-35.1000113.7N87P43-N87 PolarHBondContact O-ND2 3.1Å
44N79.9Confident79.3Confident65 Ų6551.3 Ų51.335%0.34824%0.236SC..THydrogen-bonded Turntrans-99.40.4-178.9-67.9-61.9000114P20 L22 L42 R46P20-N44 PolarHBondContact O-ND2 3.44Å; L22-N44 CarbonylContact O-C 3Å; L22-N44 VanDerWaalsContact O-C 3.31Å; L42-N44 PolarHBondContact O-N 2.83Å; L42-N44 VanDerWaalsContact O-N 3.08Å; N44-R46 PolarHBondContact O-N 3.08Å
45L79.8Confident79Confident0 Ų047.1 Ų47.10%022%0.217CC..  trans-71.2128.3-174.5-165.274000111.2L22 L25 L42 L48 L85 N87 L88L22-L45 HydrophobicContact CD2-CD1 4.46Å; L22-L45 HydrophobicContact CG-CD1 4.01Å; L22-L45 WeakPolarHBondContact O-CA 3.29Å; L22-L45 PolarHBondContact O-N 3.44Å; L25-L45 HydrophobicContact CB-CD1 3.79Å; L42-L45 HydrophobicContact CB-CB 3.73Å; L42-L45 HydrophobicContact CB-CD2 4.43Å; L42-L45 HydrophobicContact CD1-CD1 4.4Å; L42-L45 HydrophobicContact CD1-CD2 4Å; L42-L45 WeakPolarHBondContact O-CB 3.08Å; L42-L45 PolarHBondContact O-N 3.09Å; L45-L48 HydrophobicContact CD2-CB 4.19Å; L45-L48 HydrophobicContact CD2-CD1 4.5Å; L45-L85 HydrophobicContact CB-CD2 4.05Å; L45-L85 HydrophobicContact CD2-CD1 4.38Å; L45-L85 HydrophobicContact CD2-CD2 3.66Å; L45-L85 HydrophobicContact CG-CD2 4.44Å; L45-N87 CarbonylContact O-C 3.47Å; L45-N87 VanDerWaalsContact O-C 3.28Å; L45-L88 HydrophobicContact CD2-CD1 3.96Å; L45-L88 HydrophobicContact CG-CD1 3.97Å; L45-L88 PolarHBondContact O-N 3.36Å
46R75.8Confident78.2Confident107 Ų10750 Ų5040%0.40424%0.235SC..  trans-116.8-29.3178.8-58.9-163.6-178.8-71.70.3113.1I23 N44 V89 D90I23-R46 HydrophobicContact CG2-CB 4.17Å; I23-R46 HydrophobicContact CG2-CG 4.18Å; I23-R46 PolarHBondContact O-N 2.98Å; N44-R46 PolarHBondContact O-N 3.08Å; R46-V89 HydrophobicContact CB-CG2 4.3Å; R46-V89 PolarHBondContact O-N 2.85Å; R46-D90 PolarHBondContact O-N 3.15Å; R46-D90 VanDerWaalsContact O-N 3.08Å
47N77.6Confident77Confident36 Ų3650.1 Ų50.119%0.19323%0.232CC..EExtended strand (participates in β ladder)trans-130.7124.9-177.4-43.1-74.1000110.5I23 S24 L25 Y49I23-N47 PolarHBondContact O-N 3.12Å; I23-N47 VanDerWaalsContact O-N 3.09Å; S24-N47 WeakPolarHBondContact CA-O 3.43Å; S24-N47 PolarHBondContact OG-ND2 2.96Å; L25-N47 PolarHBondContact N-O 2.98Å; N47-Y49 HydrophobicContact CB-CD2 4.47Å; N47-Y49 HydrophobicContact CB-CE2 3.55Å
48L82.5Confident76.3Confident0 Ų045.9 Ų45.90%021%0.213CC..EExtended strand (participates in β ladder)trans-126.1123.5176.4179.158.3000109.8L25 L40 L45 L50 L85 L88 D90 L91 N92L25-L48 HydrophobicContact CB-CD1 4.06Å; L25-L48 HydrophobicContact CD2-CD1 3.97Å; L25-L48 HydrophobicContact CG-CD1 3.98Å; L40-L48 HydrophobicContact CD1-CD2 3.81Å; L45-L48 HydrophobicContact CD2-CB 4.19Å; L45-L48 HydrophobicContact CD2-CD1 4.5Å; L48-L50 HydrophobicContact CD1-CD1 4.28Å; L48-L50 HydrophobicContact CD1-CG 4.11Å; L48-L50 HydrophobicContact CD2-CD1 3.84Å; L48-L50 HydrophobicContact CG-CD1 3.91Å; L48-L50 HydrophobicContact CG-CG 4.09Å; L48-L85 HydrophobicContact CD2-CD1 3.94Å; L48-L88 HydrophobicContact CB-CD1 3.87Å; L48-L88 HydrophobicContact CB-CD2 4.29Å; L48-D90 PolarHBondContact N-O 2.95Å; L48-D90 VanDerWaalsContact N-O 3.13Å; L48-L91 HydrophobicContact CB-CD1 4.06Å; L48-L91 HydrophobicContact CD2-CD1 4.01Å; L48-L91 HydrophobicContact CG-CD1 4.04Å; L48-L91 WeakPolarHBondContact O-CA 3.27Å; L48-N92 PolarHBondContact O-N 2.93Å
49Y82.2Confident75.1Confident48 Ų4845.5 Ų45.519%0.18821%0.214CC..EExtended strand (participates in β ladder)trans-119.1116.5-179.6-50.6-89.5000109L25 W26 L27 D28 N47 N92L25-Y49 PolarHBondContact O-N 2.95Å; W26-Y49 AromaticContact CD1-CD2 3.08Å; W26-Y49 AromaticContact CD1-CE2 3.62Å; W26-Y49 AromaticContact CD1-CG 3.56Å; W26-Y49 HydrophobicContact CD2-CD2 4.33Å; W26-Y49 AromaticContact CE2-CE2 3.84Å; W26-Y49 AromaticContact CG-CD2 3.78Å; W26-Y49 HydrophobicContact CG-CD2 3.78Å; W26-Y49 HydrophobicContact CG-CE2 4.39Å; W26-Y49 HydrophobicContact CG-CG 4.45Å; W26-Y49 HydrophobicContact CZ2-CE2 4.45Å; W26-Y49 AromaticContact NE1-CD2 3.23Å; W26-Y49 AromaticContact NE1-CE2 3.18Å; W26-Y49 AromaticContact NE1-CG 3.96Å; W26-Y49 AromaticContact NE1-CZ 3.92Å; L27-Y49 WeakPolarHBondContact CA-O 3.39Å; L27-Y49 PolarHBondContact N-O 3.44Å; D28-Y49 VanDerWaalsContact OD1-C 3.29Å; D28-Y49 WeakPolarHBondContact OD1-CB 2.93Å; D28-Y49 VanDerWaalsContact OD2-CB 3.26Å; D28-Y49 WeakPolarHBondContact OD2-CB 3.31Å; N47-Y49 HydrophobicContact CB-CD2 4.47Å; N47-Y49 HydrophobicContact CB-CE2 3.55Å; Y49-N92 HydrophobicContact CD1-CB 3.92Å
50L80.5Confident73.4Confident0 Ų047 Ų470%022%0.221CC..  trans-126.524.6-176.6-73.2164000110.5L27 D28 I32 I35 L48 N53 I55 N92 L93 N96L27-L50 HydrophobicContact CB-CD2 3.77Å; L27-L50 HydrophobicContact CD1-CD2 3.82Å; L27-L50 HydrophobicContact CG-CD2 4.47Å; D28-L50 PolarHBondContact OD1-N 3.16Å; I32-L50 HydrophobicContact CD1-CD2 3.9Å; I35-L50 HydrophobicContact CD1-CD1 4.06Å; I35-L50 HydrophobicContact CD1-CD2 4.4Å; L48-L50 HydrophobicContact CD1-CD1 4.28Å; L48-L50 HydrophobicContact CD1-CG 4.11Å; L48-L50 HydrophobicContact CD2-CD1 3.84Å; L48-L50 HydrophobicContact CG-CD1 3.91Å; L48-L50 HydrophobicContact CG-CG 4.09Å; L50-N53 PolarHBondContact O-ND2 2.83Å; L50-N53 VanDerWaalsContact O-ND2 3.07Å; L50-I55 HydrophobicContact CB-CD1 4Å; L50-I55 HydrophobicContact CD1-CD1 3.96Å; L50-I55 HydrophobicContact CD2-CD1 4.14Å; L50-I55 HydrophobicContact CG-CD1 4.27Å; L50-N92 PolarHBondContact N-O 2.94Å; L50-L93 HydrophobicContact CB-CD2 4.2Å; L50-L93 HydrophobicContact CD1-CD2 4.07Å; L50-N96 PolarHBondContact O-ND2 3.14Å
51R80.3Confident71.6Confident118 Ų11849.7 Ų49.745%0.44524%0.237SC..  trans-59.6149.8-175.8-172.8-175.7179.3-162.5-4.9111D28 E29 N53 A94 D95D28-R51 CarbonylContact C-O 3.38Å; D28-R51 WeakPolarHBondContact CA-O 3.38Å; D28-R51 HydrophobicContact CB-CB 4.16Å; D28-R51 WeakPolarHBondContact OD1-CB 3.09Å; D28-R51 PolarHBondContact OD1-N 3.18Å; E29-R51 PolarHBondContact N-O 3.43Å; R51-N53 PolarHBondContact O-N 2.93Å; R51-N53 PolarHBondContact O-ND2 3.01Å; R51-N53 VanDerWaalsContact O-ND2 3.14Å; R51-A94 VanDerWaalsContact CA-O 3.23Å; R51-A94 WeakPolarHBondContact CA-O 3.11Å; R51-A94 HydrophobicContact CG-CB 4.24Å; R51-A94 WeakPolarHBondContact CG-O 3.35Å; R51-D95 HydrophobicContact CG-CB 4.31Å; R51-D95 IonicContact CZ-OD2 3.79Å; R51-D95 IonicContact NE-OD2 2.86Å; R51-D95 PolarHBondContact NE-OD2 2.92Å; R51-D95 IonicContact NH2-OD2 2.71Å; R51-D95 PolarHBondContact NH2-OD2 3.42Å
52A83Confident69.7Low35 Ų3551.7 Ų51.729%0.28925%0.245SC..SBendtrans54.951.717300000112.2E29 N30 A94 D95E29-A52 VanDerWaalsContact CA-O 3.29Å; E29-A52 WeakPolarHBondContact CA-O 3.23Å; E29-A52 HydrophobicContact CB-CB 4.47Å; E29-A52 HydrophobicContact CG-CB 3.72Å; N30-A52 PolarHBondContact N-O 2.96Å; N30-A52 VanDerWaalsContact O-O 3.1Å; A52-A94 PolarHBondContact N-O 3.06Å; A52-A94 VanDerWaalsContact N-O 3.14Å; A52-D95 WeakPolarHBondContact CA-O 3.43Å; A52-D95 HydrophobicContact CB-CB 4.38Å; A52-D95 PolarHBondContact N-O 3.01Å
53N82.6Confident67.6Low9 Ų952.3 Ų52.35%0.04825%0.248CC..  trans-120.5-177.1172.4-86-83.8000109.6L27 N30 Q31 I32 L50 R51 I55 N96L27-N53 PolarHBondContact O-ND2 2.67Å; N30-N53 WeakPolarHBondContact CA-OD1 3.09Å; N30-N53 WeakPolarHBondContact CB-OD1 3.24Å; N30-N53 PolarHBondContact O-OD1 2.98Å; Q31-N53 PolarHBondContact N-OD1 2.62Å; I32-N53 HydrophobicContact CB-CB 4.31Å; I32-N53 VanDerWaalsContact CB-OD1 3.23Å; I32-N53 WeakPolarHBondContact CB-OD1 3.12Å; I32-N53 WeakPolarHBondContact CD1-OD1 3.45Å; I32-N53 WeakPolarHBondContact CG1-OD1 3.19Å; I32-N53 PolarHBondContact N-OD1 2.91Å; L50-N53 PolarHBondContact O-ND2 2.83Å; L50-N53 VanDerWaalsContact O-ND2 3.07Å; R51-N53 PolarHBondContact O-N 2.93Å; R51-N53 PolarHBondContact O-ND2 3.01Å; R51-N53 VanDerWaalsContact O-ND2 3.14Å; N53-I55 HydrophobicContact CB-CD1 4.29Å; N53-I55 HydrophobicContact CB-CG1 4.09Å; N53-N96 VanDerWaalsContact C-OD1 3.3Å; N53-N96 WeakPolarHBondContact CB-OD1 3.32Å; N53-N96 PolarHBondContact O-OD1 3.32Å
54R83.4Confident65.8Low111 Ų11150.3 Ų50.342%0.41923%0.234SC..  trans-112.829.1-178.5-63.2-179.5-172.1150.59.2112Q31 I32 E33 T56Q31-R54 VanDerWaalsContact CD-NH2 3.34Å; Q31-R54 VanDerWaalsContact OE1-CZ 3.29Å; Q31-R54 VanDerWaalsContact OE1-NH1 3.16Å; I32-R54 CarbonylContact O-C 3.56Å; I32-R54 WeakPolarHBondContact O-CA 3.3Å; I32-R54 PolarHBondContact O-N 3.18Å; E33-R54 HydrophobicContact CG-CB 3.49Å; E33-R54 VanDerWaalsContact CG-CB 3.49Å; E33-R54 HydrophobicContact CG-CG 4.42Å; E33-R54 WeakPolarHBondContact OE1-CD 3.44Å; E33-R54 IonicContact OE1-CZ 3.91Å; E33-R54 IonicContact OE1-NE 3.83Å; E33-R54 IonicContact OE1-NH1 2.8Å; E33-R54 PolarHBondContact OE1-NH1 2.96Å; R54-T56 PolarHBondContact O-N 3.42Å
55I73.4Confident63.9Low0 Ų047.7 Ų47.70%022%0.22CC..  trans-66.2114.2-172.2-58.6169000108I32 I35 L50 N53 F57 I58 N96 A97 L98I32-I55 HydrophobicContact CB-CG1 4.3Å; I32-I55 HydrophobicContact CG2-CG1 4.1Å; I32-I55 WeakPolarHBondContact O-CA 3.4Å; I32-I55 VanDerWaalsContact O-CG1 3.29Å; I32-I55 WeakPolarHBondContact O-CG1 3.34Å; I32-I55 PolarHBondContact O-N 3.17Å; I35-I55 HydrophobicContact CD1-CD1 3.88Å; I35-I55 HydrophobicContact CD1-CG1 4.49Å; L50-I55 HydrophobicContact CB-CD1 4Å; L50-I55 HydrophobicContact CD1-CD1 3.96Å; L50-I55 HydrophobicContact CD2-CD1 4.14Å; L50-I55 HydrophobicContact CG-CD1 4.27Å; N53-I55 HydrophobicContact CB-CD1 4.29Å; N53-I55 HydrophobicContact CB-CG1 4.09Å; I55-F57 WeakPolarHBondContact CG2-O 3.1Å; I55-I58 HydrophobicContact CG2-CD1 4.28Å; I55-I58 HydrophobicContact CG2-CG1 3.82Å; I55-N96 WeakPolarHBondContact CB-OD1 3.18Å; I55-N96 WeakPolarHBondContact CG1-OD1 3.22Å; I55-N96 PolarHBondContact N-OD1 3.14Å; I55-A97 CarbonylContact O-C 3.5Å; I55-L98 HydrophobicContact CG2-CD2 4.06Å; I55-L98 PolarHBondContact O-N 2.92Å
56T62Low61.6Low74 Ų7450.2 Ų50.245%0.45424%0.237SC..  trans-101.4-22.9-17949.80000112.7R54 A97R54-T56 PolarHBondContact O-N 3.42Å; T56-A97 HydrophobicContact CG2-CB 4.14Å
57F56.4Low59.6Low65 Ų6550 Ų5029%0.28524%0.244SC..  trans-143.5151.3177.975.4-73.6000111.1E33 H34 I55 F78E33-F57 WeakPolarHBondContact O-CE1 3.47Å; H34-F57 HydrophobicContact CB-CE1 3.89Å; H34-F57 HydrophobicContact CB-CZ 3.79Å; H34-F57 AromaticContact CE1-CE1 3.66Å; H34-F57 AromaticContact CG-CE1 3.52Å; H34-F57 AromaticContact CG-CZ 3.76Å; H34-F57 AromaticContact ND1-CE1 3.08Å; H34-F57 WeakPolarHBondContact ND1-CE1 3.09Å; H34-F57 AromaticContact ND1-CZ 3.24Å; H34-F57 WeakPolarHBondContact ND1-CZ 3.48Å; I55-F57 WeakPolarHBondContact CG2-O 3.1Å; F57-F78 HydrophobicContact CB-CZ 4.28Å
58I56.4Low57.6Low22 Ų2249.7 Ų49.711%0.11324%0.242CC..  trans-141.5137.5167.9-53.2170.1000103.7I55 F82 L93 L98I55-I58 HydrophobicContact CG2-CD1 4.28Å; I55-I58 HydrophobicContact CG2-CG1 3.82Å; I58-F82 HydrophobicContact CB-CZ 4.28Å; I58-F82 HydrophobicContact CD1-CE2 3.93Å; I58-F82 HydrophobicContact CD1-CZ 3.8Å; I58-F82 HydrophobicContact CG1-CE2 4.45Å; I58-F82 HydrophobicContact CG1-CZ 3.91Å; I58-F82 HydrophobicContact CG2-CD1 3.94Å; I58-F82 HydrophobicContact CG2-CD2 4.05Å; I58-F82 HydrophobicContact CG2-CE1 3.52Å; I58-F82 HydrophobicContact CG2-CE2 3.66Å; I58-F82 HydrophobicContact CG2-CG 4.19Å; I58-F82 HydrophobicContact CG2-CZ 3.38Å; I58-L93 HydrophobicContact CD1-CD1 4.48Å; I58-L98 HydrophobicContact CD1-CD2 4.08Å; I58-L98 HydrophobicContact CG1-CD2 4.4Å
59S50.1Low55.2Low27 Ų2754.7 Ų54.719%0.18926%0.264CS..  trans-77-161.3170.736.60000111.1F79 Y80 S81S59-F79 VanDerWaalsContact CB-O 3.22Å; S59-F79 WeakPolarHBondContact CB-O 3.23Å; S59-Y80 VanDerWaalsContact CB-O 3.23Å; S59-Y80 WeakPolarHBondContact CB-O 3.35Å; S59-Y80 VanDerWaalsContact OG-C 3.23Å; S59-Y80 PolarHBondContact OG-O 3.29Å; S59-S81 VanDerWaalsContact C-N 3.26Å; S59-S81 CarbonylContact C-O 3.5Å; S59-S81 WeakPolarHBondContact OG-CB 3.12Å; S59-S81 PolarHBondContact OG-N 3.27Å; S59-S81 PolarHBondContact OG-OG 2.99Å
60E46.9Very low53.1Low35 Ų3555.4 Ų55.416%0.16427%0.271CS..  trans-114.8-177.1-159.8-154-176.9-137.400121.3F79 Y80 S81 S105E60-F79 WeakPolarHBondContact OE2-CA 3.44Å; E60-F79 WeakPolarHBondContact OE2-CB 3.4Å; E60-F79 WeakPolarHBondContact OE2-CD1 3.26Å; E60-Y80 HydrophobicContact CB-CD1 3.75Å; E60-Y80 HydrophobicContact CB-CE1 4.3Å; E60-Y80 HydrophobicContact CB-CG 4.36Å; E60-Y80 HydrophobicContact CG-CD1 4.12Å; E60-Y80 HydrophobicContact CG-CE1 4.16Å; E60-Y80 VanDerWaalsContact N-N 3.17Å; E60-Y80 CarbonylContact O-C 3.34Å; E60-Y80 WeakPolarHBondContact O-CA 3.2Å; E60-Y80 WeakPolarHBondContact OE2-CD1 3.15Å; E60-Y80 WeakPolarHBondContact OE2-CE1 3.3Å; E60-Y80 VanDerWaalsContact OE2-CZ 3.23Å; E60-Y80 PolarHBondContact OE2-N 2.83Å; E60-S81 CarbonylContact C-O 3.3Å; E60-S81 WeakPolarHBondContact CA-O 3.43Å; E60-S81 PolarHBondContact N-O 3.03Å; E60-S81 CarbonylContact O-C 3.07Å; E60-S81 VanDerWaalsContact O-CA 3.24Å; E60-S81 WeakPolarHBondContact O-CA 3.21Å; E60-S81 PolarHBondContact O-N 2.98Å; E60-S105 WeakPolarHBondContact CA-OG 3.49Å; E60-S105 WeakPolarHBondContact CB-OG 3.2Å; E60-S105 WeakPolarHBondContact CG-OG 3.39Å
61T40.5Very low51Low59 Ų5963.1 Ų63.136%0.36231%0.305SS..SBendtrans73.2114.9-174.237.10000118Y80 A83 S105T61-Y80 HydrophobicContact CG2-CD1 3.61Å; T61-Y80 HydrophobicContact CG2-CE1 3.6Å; T61-Y80 WeakPolarHBondContact OG1-CD1 3.36Å; T61-A83 WeakPolarHBondContact O-CA 3.36Å; T61-A83 WeakPolarHBondContact O-CB 3.25Å; T61-A83 PolarHBondContact O-N 3.04Å; T61-A83 VanDerWaalsContact O-N 3.11Å; T61-A83 WeakPolarHBondContact OG1-CB 3.32Å; T61-S105 PolarHBondContact N-OG 3.08Å
62R36.9Very low48.9Very low193 Ų19359.9 Ų59.973%0.72830%0.303SS*.SBendtrans51.598.5167.4-78.6-165.4166.8-172.4-2.2122.8S105R62-S105 CarbonylContact C-O 3.07Å; R62-S105 WeakPolarHBondContact CA-O 3.5Å; R62-S105 PolarHBondContact N-O 2.86Å
63L36.1Very low46.9Very low20 Ų2062 Ų6211%0.10531%0.309CS..BIsolated β-bridgetrans-159.7-126.1157.5-164.2137.7000108.8L88 L91 S105 L106 K107 G108 F109L63-L88 HydrophobicContact CD1-CD2 3.64Å; L63-L91 HydrophobicContact CD1-CD2 3.82Å; L63-L91 HydrophobicContact CD2-CD2 3.51Å; L63-L91 HydrophobicContact CG-CD2 4.36Å; L63-S105 PolarHBondContact N-O 3.28Å; L63-S105 VanDerWaalsContact N-O 3.11Å; L63-L106 VanDerWaalsContact CA-CD2 3.46Å; L63-L106 HydrophobicContact CB-CD1 4.18Å; L63-L106 HydrophobicContact CB-CD2 3.33Å; L63-L106 HydrophobicContact CB-CG 4.42Å; L63-L106 HydrophobicContact CD2-CD1 4.19Å; L63-L106 CarbonylContact O-C 3.2Å; L63-L106 WeakPolarHBondContact O-CA 3.25Å; L63-K107 CarbonylContact O-C 3.31Å; L63-K107 PolarHBondContact O-N 2.83Å; L63-G108 PolarHBondContact O-N 2.73Å; L63-F109 HydrophobicContact CD1-CD2 4.24Å; L63-F109 HydrophobicContact CD1-CE2 3.67Å; L63-F109 HydrophobicContact CD1-CZ 3.94Å; L63-F109 HydrophobicContact CD2-CD1 3.95Å; L63-F109 HydrophobicContact CD2-CD2 4.05Å; L63-F109 HydrophobicContact CD2-CE1 4Å; L63-F109 HydrophobicContact CD2-CE2 4.06Å; L63-F109 HydrophobicContact CD2-CG 3.98Å; L63-F109 HydrophobicContact CD2-CZ 4.04Å; L63-F109 HydrophobicContact CG-CD1 4.35Å; L63-F109 HydrophobicContact CG-CD2 3.53Å; L63-F109 HydrophobicContact CG-CE1 4.35Å; L63-F109 HydrophobicContact CG-CE2 3.49Å; L63-F109 VanDerWaalsContact CG-CE2 3.49Å; L63-F109 HydrophobicContact CG-CG 3.97Å; L63-F109 HydrophobicContact CG-CZ 3.93Å
64D35.6Very low44.7Very low33 Ų3373 Ų7318%0.17635%0.35CS..  trans-153.5148.5168.4-151.1-64000116.3S66 L106 K107 G108 F109 W111D64-S66 PolarHBondContact OD1-N 2.82Å; D64-L106 VanDerWaalsContact CA-CA 3.45Å; D64-L106 VanDerWaalsContact CA-CB 3.49Å; D64-L106 WeakPolarHBondContact CA-O 3.46Å; D64-L106 WeakPolarHBondContact O-CD1 3.2Å; D64-K107 WeakPolarHBondContact OD2-CA 3.29Å; D64-G108 PolarHBondContact OD2-N 2.71Å; D64-F109 HydrophobicContact CB-CB 3.21Å; D64-F109 HydrophobicContact CB-CG 4.47Å; D64-F109 PolarHBondContact OD2-N 3.4Å; D64-W111 VanDerWaalsContact C-CZ2 3.42Å; D64-W111 HydrophobicContact CB-CZ2 4.35Å; D64-W111 VanDerWaalsContact O-CZ2 3.29Å; D64-W111 WeakPolarHBondContact O-CZ2 3.24Å; D64-W111 PolarHBondContact OD1-NE1 3.25Å
65L41Very low42.7Very low10 Ų1071 Ų715%0.05235%0.353CS..  trans-122.4-14.8-158.5-134.1-90.8000117N67 I70 L101 L106L65-N67 PolarHBondContact O-N 3.04Å; L65-N67 VanDerWaalsContact O-N 3.1Å; L65-I70 HydrophobicContact CD1-CD1 4.39Å; L65-L101 HydrophobicContact CD1-CB 4.04Å; L65-L101 HydrophobicContact CD2-CB 3.13Å; L65-L101 HydrophobicContact CD2-CD1 4.25Å; L65-L101 HydrophobicContact CD2-CG 4.27Å; L65-L101 HydrophobicContact CG-CB 4.23Å; L65-L106 HydrophobicContact CB-CB 3.34Å; L65-L106 HydrophobicContact CB-CG 4.36Å; L65-L106 HydrophobicContact CD2-CB 3.5Å; L65-L106 VanDerWaalsContact CD2-CB 3.5Å; L65-L106 HydrophobicContact CD2-CD1 3.44Å; L65-L106 VanDerWaalsContact CD2-CD1 3.44Å; L65-L106 HydrophobicContact CD2-CG 3.54Å; L65-L106 HydrophobicContact CG-CB 3.6Å; L65-L106 HydrophobicContact CG-CD1 4.42Å; L65-L106 HydrophobicContact CG-CG 4.23Å; L65-L106 PolarHBondContact N-O 3.14Å
66S29.9Very low41.1Very low53 Ų5382.7 Ų82.737%0.37140%0.397SS..THydrogen-bonded Turntrans-48119.9-166.961.60000113.4D64 W111D64-S66 PolarHBondContact OD1-N 2.82Å; S66-W111 WeakPolarHBondContact O-CH2 3.08Å; S66-W111 VanDerWaalsContact O-CZ3 3.31Å; S66-W111 WeakPolarHBondContact O-CZ3 3.37Å; S66-W111 WeakPolarHBondContact OG-CZ2 3.3Å; S66-W111 PolarHBondContact OG-NE1 2.85Å; S66-W111 VanDerWaalsContact OG-NE1 3.13Å
67N34.3Very low39.9Very low102 Ų10285.8 Ų85.855%0.54541%0.411SS..THydrogen-bonded Turntrans96.521.4163-57.7-15.1000120.7L65 V118 L122L65-N67 PolarHBondContact O-N 3.04Å; L65-N67 VanDerWaalsContact O-N 3.1Å; N67-V118 HydrophobicContact CB-CG1 4.41Å; N67-V118 WeakPolarHBondContact O-CG1 3.33Å; N67-L122 HydrophobicContact CB-CD1 3.72Å; N67-L122 WeakPolarHBondContact O-CG 3.43Å
68N36Very low39.1Very low29 Ų2985.6 Ų85.616%0.15541%0.41CS..  trans-98.1139.7167.4-73.5-115.7000113I70 L101 V118 L121N68-I70 HydrophobicContact CB-CD1 4.36Å; N68-I70 HydrophobicContact CB-CG1 4.2Å; N68-I70 WeakPolarHBondContact O-CD1 3.43Å; N68-L101 HydrophobicContact CB-CD1 4.16Å; N68-V118 VanDerWaalsContact CG-CG2 3.43Å; N68-V118 VanDerWaalsContact ND2-CG2 3.32Å; N68-V118 WeakPolarHBondContact ND2-CG2 3.46Å; N68-V118 VanDerWaalsContact OD1-CG2 3.25Å; N68-V118 WeakPolarHBondContact OD1-CG2 3.12Å; N68-L121 CarbonylContact C-O 2.93Å
69F31.8Very low38.1Very low105 Ų10590.9 Ų90.946%0.46143%0.432SS..  trans-87.8157.6154.7-69.9176000110.4L121 L122F69-L121 WeakPolarHBondContact CA-O 3.18Å; F69-L121 VanDerWaalsContact CB-C 3.42Å; F69-L121 HydrophobicContact CB-CB 3.65Å; F69-L121 HydrophobicContact CB-CD2 3.86Å; F69-L121 HydrophobicContact CB-CG 4.35Å; F69-L121 WeakPolarHBondContact CB-O 3.5Å; F69-L121 WeakPolarHBondContact CD2-O 3.29Å; F69-L121 WeakPolarHBondContact CG-O 3.49Å; F69-L121 PolarHBondContact N-O 3.33Å; F69-L121 WeakPolarHBondContact O-CD1 3.38Å; F69-L122 HydrophobicContact CD2-CD2 3.72Å; F69-L122 WeakPolarHBondContact CE1-O 3.41Å; F69-L122 HydrophobicContact CE2-CD2 3.47Å; F69-L122 VanDerWaalsContact CE2-CD2 3.47Å; F69-L122 HydrophobicContact CE2-CG 4.46Å; F69-L122 VanDerWaalsContact CZ-C 3.41Å; F69-L122 HydrophobicContact CZ-CD2 4.25Å; F69-L122 WeakPolarHBondContact CZ-O 3.45Å
70I38.9Very low37.9Very low63 Ų6395.3 Ų95.332%0.32345%0.446SS..  trans-158.9109-141.8-76.7176.7000104.4L65 N68 T99 V100 L101L65-I70 HydrophobicContact CD1-CD1 4.39Å; N68-I70 HydrophobicContact CB-CD1 4.36Å; N68-I70 HydrophobicContact CB-CG1 4.2Å; N68-I70 WeakPolarHBondContact O-CD1 3.43Å; I70-T99 CarbonylContact C-O 3Å; I70-T99 VanDerWaalsContact C-O 3.3Å; I70-T99 WeakPolarHBondContact CA-O 3.23Å; I70-V100 HydrophobicContact CB-CG1 4.27Å; I70-V100 HydrophobicContact CD1-CG1 4.24Å; I70-V100 HydrophobicContact CG1-CG1 4.29Å; I70-V100 HydrophobicContact CG2-CB 3.78Å; I70-V100 HydrophobicContact CG2-CG1 3.19Å; I70-V100 HydrophobicContact CG2-CG2 3.91Å; I70-L101 HydrophobicContact CD1-CB 4.45Å; I70-L101 WeakPolarHBondContact CD1-O 3.35Å
71F35.8Very low38Very low163 Ų16394.1 Ų94.172%0.71544%0.441SS*.  trans-103.4-13.3-164.978.5-104.2000116.3T99F71-T99 HydrophobicContact CD1-CG2 4.01Å; F71-T99 HydrophobicContact CE1-CG2 3.3Å; F71-T99 HydrophobicContact CE2-CG2 4.36Å; F71-T99 HydrophobicContact CZ-CG2 3.52Å; F71-T99 PolarHBondContact N-O 3.25Å
72A35.5Very low38.5Very low50 Ų5092.2 Ų92.241%0.41343%0.428SS..  trans-169.6107.6161.300000116R74 V100A72-R74 PolarHBondContact O-N 3.38Å; A72-V100 WeakPolarHBondContact O-CG2 3Å
73L42.1Very low39.1Very low78 Ų7884.8 Ų84.841%0.40841%0.407SS..  trans-85.195.8147.1-80.7177.7000108.7F78 V100L73-F78 HydrophobicContact CD1-CD1 3.72Å; L73-F78 HydrophobicContact CD1-CE1 4.06Å; L73-F78 HydrophobicContact CD1-CG 4.28Å; L73-F78 HydrophobicContact CD2-CD1 3.66Å; L73-F78 HydrophobicContact CD2-CD2 4.12Å; L73-F78 HydrophobicContact CD2-CE1 3.27Å; L73-F78 HydrophobicContact CD2-CE2 3.77Å; L73-F78 HydrophobicContact CD2-CG 4.06Å; L73-F78 HydrophobicContact CD2-CZ 3.32Å; L73-F78 HydrophobicContact CG-CD1 4.28Å; L73-F78 HydrophobicContact CG-CE1 4.29Å; L73-V100 HydrophobicContact CB-CG1 4.43Å; L73-V100 HydrophobicContact CB-CG2 4.38Å; L73-V100 HydrophobicContact CD1-CG1 3.6Å; L73-V100 HydrophobicContact CD2-CB 3.89Å; L73-V100 HydrophobicContact CD2-CG1 3.89Å; L73-V100 HydrophobicContact CD2-CG2 3.79Å; L73-V100 HydrophobicContact CG-CB 3.82Å; L73-V100 HydrophobicContact CG-CG1 3.31Å; L73-V100 HydrophobicContact CG-CG2 3.7Å
74R36.2Very low40Very low242 Ų24285.9 Ų85.991%0.91342%0.416SS*.  trans-107.763.4177.8-143.1178.2-174.9114.4-1112.3A72A72-R74 PolarHBondContact O-N 3.38Å
75S40.6Very low41.3Very low68 Ų6884.7 Ų84.748%0.47641%0.41SS..  trans-141.4139163.1176.70000110.5N77S75-N77 PolarHBondContact O-N 2.96Å
76R40.2Very low42.3Very low246 Ų24689.8 Ų89.893%0.92844%0.441SS*.THydrogen-bonded Turntrans-78.24-176-70.1-177.6172.7-178.6-2.7114
77N38Very low44Very low139 Ų13990.5 Ų90.574%0.74344%0.441SS*.THydrogen-bonded Turntrans-138.642.1-170.9-63.1-36000112.8S75 F79S75-N77 PolarHBondContact O-N 2.96Å; N77-F79 PolarHBondContact O-N 3.33Å
78F38.4Very low45.5Very low61 Ų6186.3 Ų86.327%0.26842%0.418SS..  trans-87.9108.5-169.2-137.7-101.9000113.2F57 L73F57-F78 HydrophobicContact CB-CZ 4.28Å; L73-F78 HydrophobicContact CD1-CD1 3.72Å; L73-F78 HydrophobicContact CD1-CE1 4.06Å; L73-F78 HydrophobicContact CD1-CG 4.28Å; L73-F78 HydrophobicContact CD2-CD1 3.66Å; L73-F78 HydrophobicContact CD2-CD2 4.12Å; L73-F78 HydrophobicContact CD2-CE1 3.27Å; L73-F78 HydrophobicContact CD2-CE2 3.77Å; L73-F78 HydrophobicContact CD2-CG 4.06Å; L73-F78 HydrophobicContact CD2-CZ 3.32Å; L73-F78 HydrophobicContact CG-CD1 4.28Å; L73-F78 HydrophobicContact CG-CE1 4.29Å
79F36.4Very low47Very low133 Ų13389.3 Ų89.358%0.58344%0.438SS*.  trans-153.9150.8179.9-68.8-87.5000114.7S59 E60 N77S59-F79 VanDerWaalsContact CB-O 3.22Å; S59-F79 WeakPolarHBondContact CB-O 3.23Å; E60-F79 WeakPolarHBondContact OE2-CA 3.44Å; E60-F79 WeakPolarHBondContact OE2-CB 3.4Å; E60-F79 WeakPolarHBondContact OE2-CD1 3.26Å; N77-F79 PolarHBondContact O-N 3.33Å
80Y45.3Very low48.5Very low120 Ų12086.3 Ų86.347%0.47143%0.426SS..  trans51.2106.4164-42.7-60.2000130S59 E60 T61S59-Y80 VanDerWaalsContact CB-O 3.23Å; S59-Y80 WeakPolarHBondContact CB-O 3.35Å; S59-Y80 VanDerWaalsContact OG-C 3.23Å; S59-Y80 PolarHBondContact OG-O 3.29Å; E60-Y80 HydrophobicContact CB-CD1 3.75Å; E60-Y80 HydrophobicContact CB-CE1 4.3Å; E60-Y80 HydrophobicContact CB-CG 4.36Å; E60-Y80 HydrophobicContact CG-CD1 4.12Å; E60-Y80 HydrophobicContact CG-CE1 4.16Å; E60-Y80 VanDerWaalsContact N-N 3.17Å; E60-Y80 CarbonylContact O-C 3.34Å; E60-Y80 WeakPolarHBondContact O-CA 3.2Å; E60-Y80 WeakPolarHBondContact OE2-CD1 3.15Å; E60-Y80 WeakPolarHBondContact OE2-CE1 3.3Å; E60-Y80 VanDerWaalsContact OE2-CZ 3.23Å; E60-Y80 PolarHBondContact OE2-N 2.83Å; T61-Y80 HydrophobicContact CG2-CD1 3.61Å; T61-Y80 HydrophobicContact CG2-CE1 3.6Å; T61-Y80 WeakPolarHBondContact OG1-CD1 3.36Å
81S49.1Very low50Low9 Ų984.1 Ų84.16%0.06342%0.415CS..  trans174.4165.1160.8-68.30000110.9Q37 S59 E60Q37-S81 WeakPolarHBondContact CA-OG 3.33Å; Q37-S81 WeakPolarHBondContact CB-OG 3.39Å; S59-S81 VanDerWaalsContact C-N 3.26Å; S59-S81 CarbonylContact C-O 3.5Å; S59-S81 WeakPolarHBondContact OG-CB 3.12Å; S59-S81 PolarHBondContact OG-N 3.27Å; S59-S81 PolarHBondContact OG-OG 2.99Å; E60-S81 CarbonylContact C-O 3.3Å; E60-S81 WeakPolarHBondContact CA-O 3.43Å; E60-S81 PolarHBondContact N-O 3.03Å; E60-S81 CarbonylContact O-C 3.07Å; E60-S81 VanDerWaalsContact O-CA 3.24Å; E60-S81 WeakPolarHBondContact O-CA 3.21Å; E60-S81 PolarHBondContact O-N 2.98Å
82F50.6Low51.6Low20 Ų2078 Ų789%0.08839%0.39CS..SBendcis-94.140.8-11.9-42.7-64.3000111I35 L40 I58 P84 L85I35-F82 HydrophobicContact CB-CE1 4.16Å; I35-F82 HydrophobicContact CD1-CE1 4.02Å; I35-F82 HydrophobicContact CD1-CZ 3.98Å; I35-F82 HydrophobicContact CG2-CD1 4.42Å; I35-F82 HydrophobicContact CG2-CE1 3.78Å; L40-F82 HydrophobicContact CD1-CD1 4.08Å; L40-F82 HydrophobicContact CD1-CE1 4.03Å; L40-F82 HydrophobicContact CD1-CZ 4.47Å; I58-F82 HydrophobicContact CB-CZ 4.28Å; I58-F82 HydrophobicContact CD1-CE2 3.93Å; I58-F82 HydrophobicContact CD1-CZ 3.8Å; I58-F82 HydrophobicContact CG1-CE2 4.45Å; I58-F82 HydrophobicContact CG1-CZ 3.91Å; I58-F82 HydrophobicContact CG2-CD1 3.94Å; I58-F82 HydrophobicContact CG2-CD2 4.05Å; I58-F82 HydrophobicContact CG2-CE1 3.52Å; I58-F82 HydrophobicContact CG2-CE2 3.66Å; I58-F82 HydrophobicContact CG2-CG 4.19Å; I58-F82 HydrophobicContact CG2-CZ 3.38Å; F82-P84 WeakPolarHBondContact O-CD 3.21Å; F82-L85 HydrophobicContact CB-CD1 4.05Å; F82-L85 HydrophobicContact CB-CG 4.33Å; F82-L85 HydrophobicContact CG-CD1 4.48Å; F82-L85 PolarHBondContact O-N 3.04Å
83A49.7Very low53.2Low36 Ų3676.7 Ų76.730%0.29838%0.376SS..THydrogen-bonded Turntrans-38.4-29.5176.300000117.3T61 L85 T86T61-A83 WeakPolarHBondContact O-CA 3.36Å; T61-A83 WeakPolarHBondContact O-CB 3.25Å; T61-A83 PolarHBondContact O-N 3.04Å; T61-A83 VanDerWaalsContact O-N 3.11Å; T61-A83 WeakPolarHBondContact OG1-CB 3.32Å; A83-L85 PolarHBondContact O-N 2.9Å; A83-T86 WeakPolarHBondContact O-CG2 3.31Å
84P54.8Low54.3Low43 Ų4373.3 Ų73.328%0.27936%0.359SS..THydrogen-bonded Turntrans-61.3-19.9172.3-26.937.6000116.4R41 F82 T86R41-P84 HydrophobicContact CG-CB 3.85Å; R41-P84 HydrophobicContact CG-CG 3.93Å; F82-P84 WeakPolarHBondContact O-CD 3.21Å; P84-T86 PolarHBondContact O-N 3.46Å
85L62Low56Low9 Ų965.7 Ų65.75%0.04734%0.336CS..  trans-83.146.6-176.7-70.4-177.1000113.6L40 L42 L45 L48 F82 A83 N87 L88L40-L85 HydrophobicContact CB-CD1 4.1Å; L40-L85 HydrophobicContact CB-CD2 4.28Å; L40-L85 HydrophobicContact CB-CG 4.26Å; L40-L85 HydrophobicContact CD1-CD1 4.24Å; L40-L85 WeakPolarHBondContact O-CD2 3.32Å; L42-L85 HydrophobicContact CB-CD2 4.37Å; L45-L85 HydrophobicContact CB-CD2 4.05Å; L45-L85 HydrophobicContact CD2-CD1 4.38Å; L45-L85 HydrophobicContact CD2-CD2 3.66Å; L45-L85 HydrophobicContact CG-CD2 4.44Å; L48-L85 HydrophobicContact CD2-CD1 3.94Å; F82-L85 HydrophobicContact CB-CD1 4.05Å; F82-L85 HydrophobicContact CB-CG 4.33Å; F82-L85 HydrophobicContact CG-CD1 4.48Å; F82-L85 PolarHBondContact O-N 3.04Å; A83-L85 PolarHBondContact O-N 2.9Å; L85-N87 PolarHBondContact O-N 2.87Å; L85-L88 HydrophobicContact CB-CB 4.22Å; L85-L88 HydrophobicContact CD1-CD2 4.25Å; L85-L88 WeakPolarHBondContact O-CB 3.4Å; L85-L88 PolarHBondContact O-N 3.09Å; L85-L88 VanDerWaalsContact O-N 3.11Å
86T62.9Low57.1Low116 Ų11663.9 Ų63.971%0.71232%0.322SS*.THydrogen-bonded Turntrans-62.4-14.4-173.359.60000115.5A83 P84A83-T86 WeakPolarHBondContact O-CG2 3.31Å; P84-T86 PolarHBondContact O-N 3.46Å
87N65Low58.4Low69 Ų6954.4 Ų54.437%0.36930%0.295SS..THydrogen-bonded Turntrans-106.23.6-179.4-80.3-58.6000114.3P43 L45 L85P43-N87 PolarHBondContact O-ND2 3.1Å; L45-N87 CarbonylContact O-C 3.47Å; L45-N87 VanDerWaalsContact O-C 3.28Å; L85-N87 PolarHBondContact O-N 2.87Å
88L67.2Low59.5Low14 Ų1448.9 Ų48.97%0.07327%0.266CS..  trans-68.8134.2-176.5-158.978.6000110.8L45 L48 L63 L85 L91 F109L45-L88 HydrophobicContact CD2-CD1 3.96Å; L45-L88 HydrophobicContact CG-CD1 3.97Å; L45-L88 PolarHBondContact O-N 3.36Å; L48-L88 HydrophobicContact CB-CD1 3.87Å; L48-L88 HydrophobicContact CB-CD2 4.29Å; L63-L88 HydrophobicContact CD1-CD2 3.64Å; L85-L88 HydrophobicContact CB-CB 4.22Å; L85-L88 HydrophobicContact CD1-CD2 4.25Å; L85-L88 WeakPolarHBondContact O-CB 3.4Å; L85-L88 PolarHBondContact O-N 3.09Å; L85-L88 VanDerWaalsContact O-N 3.11Å; L88-L91 HydrophobicContact CD2-CB 3.96Å; L88-L91 HydrophobicContact CD2-CD1 4.35Å; L88-F109 HydrophobicContact CB-CE2 3.94Å; L88-F109 HydrophobicContact CB-CZ 4.18Å; L88-F109 HydrophobicContact CD2-CE2 4.22Å; L88-F109 HydrophobicContact CD2-CZ 3.85Å; L88-F109 HydrophobicContact CG-CE2 4.24Å; L88-F109 HydrophobicContact CG-CZ 3.96Å; L88-F109 WeakPolarHBondContact O-CE2 3.22Å
89V66Low60.4Low92 Ų9247.9 Ų47.956%0.55827%0.265SS*.  trans-115.3-34.6-175.6-178.60000111R46R46-V89 HydrophobicContact CB-CG2 4.3Å; R46-V89 PolarHBondContact O-N 2.85Å
90D64Low61.3Low41 Ų4142.4 Ų42.422%0.21924%0.242CC..EExtended strand (participates in β ladder)trans-132.4134.4180-161.95.3000109.9R46 L48R46-D90 PolarHBondContact O-N 3.15Å; R46-D90 VanDerWaalsContact O-N 3.08Å; L48-D90 PolarHBondContact N-O 2.95Å; L48-D90 VanDerWaalsContact N-O 3.13Å
91L71.2Confident61.7Low17 Ų1737.5 Ų37.59%0.08922%0.224CC..EExtended strand (participates in β ladder)trans-137.7117.1178.8174.961.6000108.7L48 L63 L88 L93 F109L48-L91 HydrophobicContact CB-CD1 4.06Å; L48-L91 HydrophobicContact CD2-CD1 4.01Å; L48-L91 HydrophobicContact CG-CD1 4.04Å; L48-L91 WeakPolarHBondContact O-CA 3.27Å; L63-L91 HydrophobicContact CD1-CD2 3.82Å; L63-L91 HydrophobicContact CD2-CD2 3.51Å; L63-L91 HydrophobicContact CG-CD2 4.36Å; L88-L91 HydrophobicContact CD2-CB 3.96Å; L88-L91 HydrophobicContact CD2-CD1 4.35Å; L91-L93 HydrophobicContact CD1-CD2 4.21Å; L91-L93 HydrophobicContact CD1-CG 4.15Å; L91-L93 HydrophobicContact CD2-CD1 3.86Å; L91-L93 HydrophobicContact CD2-CG 4.1Å; L91-L93 HydrophobicContact CG-CD1 4.27Å; L91-L93 HydrophobicContact CG-CG 3.97Å; L91-F109 HydrophobicContact CB-CE1 3.88Å; L91-F109 HydrophobicContact CB-CZ 3.96Å
92N69Low61.7Low35 Ų3538.2 Ų38.219%0.18723%0.228CC..EExtended strand (participates in β ladder)trans-107.6112.3174.5-172.36000111.1L48 Y49 L50 A94L48-N92 PolarHBondContact O-N 2.93Å; Y49-N92 HydrophobicContact CD1-CB 3.92Å; L50-N92 PolarHBondContact N-O 2.94Å; N92-A94 VanDerWaalsContact OD1-CB 3.3Å; N92-A94 WeakPolarHBondContact OD1-CB 3.44Å; N92-A94 PolarHBondContact OD1-N 3.32Å
93L69Low61.3Low22 Ų2241.8 Ų41.812%0.11525%0.252CS..  trans-111.210176.2-67.9174000113.1L50 I58 L91 N96 L98L50-L93 HydrophobicContact CB-CD2 4.2Å; L50-L93 HydrophobicContact CD1-CD2 4.07Å; I58-L93 HydrophobicContact CD1-CD1 4.48Å; L91-L93 HydrophobicContact CD1-CD2 4.21Å; L91-L93 HydrophobicContact CD1-CG 4.15Å; L91-L93 HydrophobicContact CD2-CD1 3.86Å; L91-L93 HydrophobicContact CD2-CG 4.1Å; L91-L93 HydrophobicContact CG-CD1 4.27Å; L91-L93 HydrophobicContact CG-CG 3.97Å; L93-N96 PolarHBondContact O-ND2 3.07Å; L93-L98 HydrophobicContact CB-CD1 3.87Å; L93-L98 HydrophobicContact CD1-CD1 3.92Å; L93-L98 HydrophobicContact CD2-CD1 4.28Å; L93-L98 HydrophobicContact CG-CD1 4.24Å
94A65.8Low61.1Low7 Ų746.3 Ų46.36%0.05827%0.267CS..THydrogen-bonded Turntrans-56.1152.6-178.100000112.5R51 A52 N92 N96R51-A94 VanDerWaalsContact CA-O 3.23Å; R51-A94 WeakPolarHBondContact CA-O 3.11Å; R51-A94 HydrophobicContact CG-CB 4.24Å; R51-A94 WeakPolarHBondContact CG-O 3.35Å; A52-A94 PolarHBondContact N-O 3.06Å; A52-A94 VanDerWaalsContact N-O 3.14Å; N92-A94 VanDerWaalsContact OD1-CB 3.3Å; N92-A94 WeakPolarHBondContact OD1-CB 3.44Å; N92-A94 PolarHBondContact OD1-N 3.32Å; A94-N96 VanDerWaalsContact C-N 3.3Å; A94-N96 PolarHBondContact O-N 3.46Å; A94-N96 PolarHBondContact O-ND2 2.89Å
95D70.4Confident60.7Low82 Ų8244.3 Ų44.344%0.43925%0.254SS..THydrogen-bonded Turntrans54.838.7178.4-48.3-37.7000114.2R51 A52R51-D95 HydrophobicContact CG-CB 4.31Å; R51-D95 IonicContact CZ-OD2 3.79Å; R51-D95 IonicContact NE-OD2 2.86Å; R51-D95 PolarHBondContact NE-OD2 2.92Å; R51-D95 IonicContact NH2-OD2 2.71Å; R51-D95 PolarHBondContact NH2-OD2 3.42Å; A52-D95 WeakPolarHBondContact CA-O 3.43Å; A52-D95 HydrophobicContact CB-CB 4.38Å; A52-D95 PolarHBondContact N-O 3.01Å
96N64.6Low60Low31 Ų3145.3 Ų45.317%0.16626%0.259CS..SBendtrans-103.6168.7170.7-86.5-88.2000112.3L50 N53 I55 L93 A94 L98L50-N96 PolarHBondContact O-ND2 3.14Å; N53-N96 VanDerWaalsContact C-OD1 3.3Å; N53-N96 WeakPolarHBondContact CB-OD1 3.32Å; N53-N96 PolarHBondContact O-OD1 3.32Å; I55-N96 WeakPolarHBondContact CB-OD1 3.18Å; I55-N96 WeakPolarHBondContact CG1-OD1 3.22Å; I55-N96 PolarHBondContact N-OD1 3.14Å; L93-N96 PolarHBondContact O-ND2 3.07Å; A94-N96 VanDerWaalsContact C-N 3.3Å; A94-N96 PolarHBondContact O-N 3.46Å; A94-N96 PolarHBondContact O-ND2 2.89Å; N96-L98 HydrophobicContact CB-CD1 3.96Å; N96-L98 HydrophobicContact CB-CG 3.92Å; N96-L98 PolarHBondContact O-N 3.46Å
97A66.6Low59.2Low46 Ų4644.9 Ų44.938%0.3825%0.248SC..  trans-84.328.8171.900000113.5I55 T56 T99I55-A97 CarbonylContact O-C 3.5Å; T56-A97 HydrophobicContact CG2-CB 4.14Å; A97-T99 PolarHBondContact O-N 3.47Å; A97-T99 VanDerWaalsContact O-N 3.08Å
98L61.9Low58.5Low24 Ų2445.1 Ų45.113%0.12627%0.266CS..  trans-71.4105.4-175.7-74.1165.4000110.5I55 I58 L93 N96 L101I55-L98 HydrophobicContact CG2-CD2 4.06Å; I55-L98 PolarHBondContact O-N 2.92Å; I58-L98 HydrophobicContact CD1-CD2 4.08Å; I58-L98 HydrophobicContact CG1-CD2 4.4Å; L93-L98 HydrophobicContact CB-CD1 3.87Å; L93-L98 HydrophobicContact CD1-CD1 3.92Å; L93-L98 HydrophobicContact CD2-CD1 4.28Å; L93-L98 HydrophobicContact CG-CD1 4.24Å; N96-L98 HydrophobicContact CB-CD1 3.96Å; N96-L98 HydrophobicContact CB-CG 3.92Å; N96-L98 PolarHBondContact O-N 3.46Å; L98-L101 HydrophobicContact CD1-CD2 4.2Å; L98-L101 HydrophobicContact CD2-CD2 4.15Å
99T57.5Low57.7Low40 Ų4046.3 Ų46.325%0.24527%0.271CS..  trans-95-3.2175670000112.5I70 F71 A97I70-T99 CarbonylContact C-O 3Å; I70-T99 VanDerWaalsContact C-O 3.3Å; I70-T99 WeakPolarHBondContact CA-O 3.23Å; F71-T99 HydrophobicContact CD1-CG2 4.01Å; F71-T99 HydrophobicContact CE1-CG2 3.3Å; F71-T99 HydrophobicContact CE2-CG2 4.36Å; F71-T99 HydrophobicContact CZ-CG2 3.52Å; F71-T99 PolarHBondContact N-O 3.25Å; A97-T99 PolarHBondContact O-N 3.47Å; A97-T99 VanDerWaalsContact O-N 3.08Å
100V54.7Low56.9Low17 Ų1750.6 Ų50.610%0.10328%0.282CS..  trans-154.8144.3178-165.70000112.2I70 A72 L73I70-V100 HydrophobicContact CB-CG1 4.27Å; I70-V100 HydrophobicContact CD1-CG1 4.24Å; I70-V100 HydrophobicContact CG1-CG1 4.29Å; I70-V100 HydrophobicContact CG2-CB 3.78Å; I70-V100 HydrophobicContact CG2-CG1 3.19Å; I70-V100 HydrophobicContact CG2-CG2 3.91Å; A72-V100 WeakPolarHBondContact O-CG2 3Å; L73-V100 HydrophobicContact CB-CG1 4.43Å; L73-V100 HydrophobicContact CB-CG2 4.38Å; L73-V100 HydrophobicContact CD1-CG1 3.6Å; L73-V100 HydrophobicContact CD2-CB 3.89Å; L73-V100 HydrophobicContact CD2-CG1 3.89Å; L73-V100 HydrophobicContact CD2-CG2 3.79Å; L73-V100 HydrophobicContact CG-CB 3.82Å; L73-V100 HydrophobicContact CG-CG1 3.31Å; L73-V100 HydrophobicContact CG-CG2 3.7Å
101L54Low56.2Low18 Ų1852.9 Ų52.99%0.09429%0.287CS..  trans-130144.9156-54.8170.2000111.1L65 N68 I70 L98L65-L101 HydrophobicContact CD1-CB 4.04Å; L65-L101 HydrophobicContact CD2-CB 3.13Å; L65-L101 HydrophobicContact CD2-CD1 4.25Å; L65-L101 HydrophobicContact CD2-CG 4.27Å; L65-L101 HydrophobicContact CG-CB 4.23Å; N68-L101 HydrophobicContact CB-CD1 4.16Å; I70-L101 HydrophobicContact CD1-CB 4.45Å; I70-L101 WeakPolarHBondContact CD1-O 3.35Å; L98-L101 HydrophobicContact CD1-CD2 4.2Å; L98-L101 HydrophobicContact CD2-CD2 4.15Å
102P48Very low54.8Low23 Ų2361.3 Ų61.315%0.14932%0.323CS..  trans-91.2117.9-177.732.7-34.4000116.5E104 S105P102-E104 PolarHBondContact O-N 3.06Å; P102-S105 WeakPolarHBondContact CG-OG 3.08Å; P102-S105 PolarHBondContact O-N 2.99Å
103T42.9Very low53.6Low96 Ų9666.8 Ų66.859%0.58935%0.346SS*.THydrogen-bonded Turntrans-50.5-41.6-171.4-380000116.5L106T103-L106 PolarHBondContact O-N 3.34Å
104E46.1Very low52.4Low130 Ų13069.5 Ų69.561%0.60736%0.36SS*.THydrogen-bonded Turntrans-88.1-21-172.4-78.9-58.9138.100115.2P102 L106 K107P102-E104 PolarHBondContact O-N 3.06Å; E104-L106 PolarHBondContact O-N 3.38Å; E104-K107 WeakPolarHBondContact OE1-CE 3.17Å; E104-K107 IonicContact OE1-NZ 3.44Å; E104-K107 PolarHBondContact OE1-NZ 3.46Å; E104-K107 IonicContact OE2-NZ 2.67Å; E104-K107 PolarHBondContact OE2-NZ 3.05Å
105S46.3Very low51.2Low2 Ų272.4 Ų72.41%0.01438%0.379CS..THydrogen-bonded Turntrans-54.9-38.6162.8-54.10000107.6E60 T61 R62 L63 P102 K107E60-S105 WeakPolarHBondContact CA-OG 3.49Å; E60-S105 WeakPolarHBondContact CB-OG 3.2Å; E60-S105 WeakPolarHBondContact CG-OG 3.39Å; T61-S105 PolarHBondContact N-OG 3.08Å; R62-S105 CarbonylContact C-O 3.07Å; R62-S105 WeakPolarHBondContact CA-O 3.5Å; R62-S105 PolarHBondContact N-O 2.86Å; L63-S105 PolarHBondContact N-O 3.28Å; L63-S105 VanDerWaalsContact N-O 3.11Å; P102-S105 WeakPolarHBondContact CG-OG 3.08Å; P102-S105 PolarHBondContact O-N 2.99Å; S105-K107 PolarHBondContact O-N 3.08Å
106L47.4Very low49.9Very low29 Ų2975.7 Ų75.715%0.15239%0.391CS..BIsolated β-bridgetrans-116.380.3-145.8-80.1-126.4000106.9L63 D64 L65 T103 E104L63-L106 VanDerWaalsContact CA-CD2 3.46Å; L63-L106 HydrophobicContact CB-CD1 4.18Å; L63-L106 HydrophobicContact CB-CD2 3.33Å; L63-L106 HydrophobicContact CB-CG 4.42Å; L63-L106 HydrophobicContact CD2-CD1 4.19Å; L63-L106 CarbonylContact O-C 3.2Å; L63-L106 WeakPolarHBondContact O-CA 3.25Å; D64-L106 VanDerWaalsContact CA-CA 3.45Å; D64-L106 VanDerWaalsContact CA-CB 3.49Å; D64-L106 WeakPolarHBondContact CA-O 3.46Å; D64-L106 WeakPolarHBondContact O-CD1 3.2Å; L65-L106 HydrophobicContact CB-CB 3.34Å; L65-L106 HydrophobicContact CB-CG 4.36Å; L65-L106 HydrophobicContact CD2-CB 3.5Å; L65-L106 VanDerWaalsContact CD2-CB 3.5Å; L65-L106 HydrophobicContact CD2-CD1 3.44Å; L65-L106 VanDerWaalsContact CD2-CD1 3.44Å; L65-L106 HydrophobicContact CD2-CG 3.54Å; L65-L106 HydrophobicContact CG-CB 3.6Å; L65-L106 HydrophobicContact CG-CD1 4.42Å; L65-L106 HydrophobicContact CG-CG 4.23Å; L65-L106 PolarHBondContact N-O 3.14Å; T103-L106 PolarHBondContact O-N 3.34Å; E104-L106 PolarHBondContact O-N 3.38Å
107K44.9Very low48.8Very low108 Ų10876 Ų7647%0.4740%0.398SS..  trans-134.2120167.4-73.9169.4-179.3158.20111.5L63 D64 E104 S105L63-K107 CarbonylContact O-C 3.31Å; L63-K107 PolarHBondContact O-N 2.83Å; D64-K107 WeakPolarHBondContact OD2-CA 3.29Å; E104-K107 WeakPolarHBondContact OE1-CE 3.17Å; E104-K107 IonicContact OE1-NZ 3.44Å; E104-K107 PolarHBondContact OE1-NZ 3.46Å; E104-K107 IonicContact OE2-NZ 2.67Å; E104-K107 PolarHBondContact OE2-NZ 3.05Å; S105-K107 PolarHBondContact O-N 3.08Å
108G50.5Low47.8Very low73 Ų7374.6 Ų74.675%0.75339%0.385SS*.SBendtrans128.35.4165.800000117.8L63 D64L63-G108 PolarHBondContact O-N 2.73Å; D64-G108 PolarHBondContact OD2-N 2.71Å
109F51Low46.8Very low39 Ų3979.3 Ų79.317%0.17141%0.41CS..  trans-100.4148.5-174.4-145.5-111000110.9L63 D64 L88 L91 W111L63-F109 HydrophobicContact CD1-CD2 4.24Å; L63-F109 HydrophobicContact CD1-CE2 3.67Å; L63-F109 HydrophobicContact CD1-CZ 3.94Å; L63-F109 HydrophobicContact CD2-CD1 3.95Å; L63-F109 HydrophobicContact CD2-CD2 4.05Å; L63-F109 HydrophobicContact CD2-CE1 4Å; L63-F109 HydrophobicContact CD2-CE2 4.06Å; L63-F109 HydrophobicContact CD2-CG 3.98Å; L63-F109 HydrophobicContact CD2-CZ 4.04Å; L63-F109 HydrophobicContact CG-CD1 4.35Å; L63-F109 HydrophobicContact CG-CD2 3.53Å; L63-F109 HydrophobicContact CG-CE1 4.35Å; L63-F109 HydrophobicContact CG-CE2 3.49Å; L63-F109 VanDerWaalsContact CG-CE2 3.49Å; L63-F109 HydrophobicContact CG-CG 3.97Å; L63-F109 HydrophobicContact CG-CZ 3.93Å; D64-F109 HydrophobicContact CB-CB 3.21Å; D64-F109 HydrophobicContact CB-CG 4.47Å; D64-F109 PolarHBondContact OD2-N 3.4Å; L88-F109 HydrophobicContact CB-CE2 3.94Å; L88-F109 HydrophobicContact CB-CZ 4.18Å; L88-F109 HydrophobicContact CD2-CE2 4.22Å; L88-F109 HydrophobicContact CD2-CZ 3.85Å; L88-F109 HydrophobicContact CG-CE2 4.24Å; L88-F109 HydrophobicContact CG-CZ 3.96Å; L88-F109 WeakPolarHBondContact O-CE2 3.22Å; L91-F109 HydrophobicContact CB-CE1 3.88Å; L91-F109 HydrophobicContact CB-CZ 3.96Å; F109-W111 PolarHBondContact O-N 3.07Å
110K48.7Very low45.9Very low182 Ų18285.6 Ų85.679%0.79144%0.439SS*.  trans-9590.3-176.6-71.3-176.3179.3177.50111.7K112K110-K112 PolarHBondContact O-N 2.86Å
111W49.4Very low45.3Very low89 Ų8986.6 Ų86.634%0.33744%0.443SS..  trans-48.297.2171.6-66.884.8000113.8D64 S66 F109 L114D64-W111 VanDerWaalsContact C-CZ2 3.42Å; D64-W111 HydrophobicContact CB-CZ2 4.35Å; D64-W111 VanDerWaalsContact O-CZ2 3.29Å; D64-W111 WeakPolarHBondContact O-CZ2 3.24Å; D64-W111 PolarHBondContact OD1-NE1 3.25Å; S66-W111 WeakPolarHBondContact O-CH2 3.08Å; S66-W111 VanDerWaalsContact O-CZ3 3.31Å; S66-W111 WeakPolarHBondContact O-CZ3 3.37Å; S66-W111 WeakPolarHBondContact OG-CZ2 3.3Å; S66-W111 PolarHBondContact OG-NE1 2.85Å; S66-W111 VanDerWaalsContact OG-NE1 3.13Å; F109-W111 PolarHBondContact O-N 3.07Å; W111-L114 HydrophobicContact CE3-CB 4.11Å; W111-L114 HydrophobicContact CE3-CD1 4.41Å; W111-L114 HydrophobicContact CH2-CD1 4.33Å; W111-L114 HydrophobicContact CZ3-CB 3.97Å; W111-L114 HydrophobicContact CZ3-CD1 3.71Å; W111-L114 HydrophobicContact CZ3-CD2 3.97Å; W111-L114 HydrophobicContact CZ3-CG 4.06Å
112K41.7Very low44.5Very low194 Ų19492.2 Ų92.284%0.84347%0.473SS*.  trans-125.2-13.8173.6-77.8-159.5169.4-167.80116.1K110K110-K112 PolarHBondContact O-N 2.86Å
113K45.1Very low44.3Very low151 Ų15195.7 Ų95.766%0.65749%0.489SS*.  trans-150.369.3178.8-66.6-172.2-179.2175.20112.6
114L42.8Very low44.4Very low78 Ų7895.6 Ų95.641%0.40848%0.483SS..  trans-105.4110.6160.5-144.6104.6000108.4W111 V118W111-L114 HydrophobicContact CE3-CB 4.11Å; W111-L114 HydrophobicContact CE3-CD1 4.41Å; W111-L114 HydrophobicContact CH2-CD1 4.33Å; W111-L114 HydrophobicContact CZ3-CB 3.97Å; W111-L114 HydrophobicContact CZ3-CD1 3.71Å; W111-L114 HydrophobicContact CZ3-CD2 3.97Å; W111-L114 HydrophobicContact CZ3-CG 4.06Å; L114-V118 HydrophobicContact CD2-CB 3.94Å; L114-V118 HydrophobicContact CD2-CG2 3.18Å
115C41.4Very low44.3Very low68 Ų6893.7 Ų93.746%0.45948%0.477SS..  trans-115.4129.8-178.141.70000110.8A117C115-A117 PolarHBondContact O-N 2.91Å
116H43.4Very low44.2Very low152 Ų15299.1 Ų99.170%0.70450%0.504SS*.SBendtrans61.3-19165.3-60.1-56.5000120.4V118 D119H116-V118 PolarHBondContact O-N 3.3Å; H116-V118 VanDerWaalsContact O-N 3.17Å; H116-D119 IonicContact ND1-OD2 2.73Å
117A40.2Very low43.9Very low37 Ų37103.5 Ų103.531%0.30653%0.526SS..SBendtrans-72.4-5.217900000114.6C115C115-A117 PolarHBondContact O-N 2.91Å
118V46.5Very low43.9Very low16 Ų16103.2 Ų103.210%0.09753%0.529CS..SBendtrans-119.9-20.6-164.6160.30000114.2N67 N68 L114 H116 M120 L121N67-V118 HydrophobicContact CB-CG1 4.41Å; N67-V118 WeakPolarHBondContact O-CG1 3.33Å; N68-V118 VanDerWaalsContact CG-CG2 3.43Å; N68-V118 VanDerWaalsContact ND2-CG2 3.32Å; N68-V118 WeakPolarHBondContact ND2-CG2 3.46Å; N68-V118 VanDerWaalsContact OD1-CG2 3.25Å; N68-V118 WeakPolarHBondContact OD1-CG2 3.12Å; L114-V118 HydrophobicContact CD2-CB 3.94Å; L114-V118 HydrophobicContact CD2-CG2 3.18Å; H116-V118 PolarHBondContact O-N 3.3Å; H116-V118 VanDerWaalsContact O-N 3.17Å; V118-M120 PolarHBondContact O-N 2.8Å; V118-L121 CarbonylContact O-C 3.46Å; V118-L121 WeakPolarHBondContact O-CA 3.15Å; V118-L121 PolarHBondContact O-N 3.09Å
119D41Very low43.4Very low123 Ų123105.4 Ų105.466%0.65851%0.514SS*.THydrogen-bonded Turntrans-71.9-10.4-178.6-53.1-52000113.5H116 L121H116-D119 IonicContact ND1-OD2 2.73Å; D119-L121 VanDerWaalsContact C-N 3.29Å
120M38.3Very low42.8Very low173 Ų173110.5 Ų110.585%0.85254%0.54SS*.THydrogen-bonded Turntrans-88.3-1.7169-61.4-163.7-155.800113.1V118V118-M120 PolarHBondContact O-N 2.8Å
121L41.6Very low42.3Very low37 Ų37104.5 Ų104.519%0.19452%0.519CS..  trans-141.943.9-162.5-69.5172.9000109N68 F69 V118 D119N68-L121 CarbonylContact C-O 2.93Å; F69-L121 WeakPolarHBondContact CA-O 3.18Å; F69-L121 VanDerWaalsContact CB-C 3.42Å; F69-L121 HydrophobicContact CB-CB 3.65Å; F69-L121 HydrophobicContact CB-CD2 3.86Å; F69-L121 HydrophobicContact CB-CG 4.35Å; F69-L121 WeakPolarHBondContact CB-O 3.5Å; F69-L121 WeakPolarHBondContact CD2-O 3.29Å; F69-L121 WeakPolarHBondContact CG-O 3.49Å; F69-L121 PolarHBondContact N-O 3.33Å; F69-L121 WeakPolarHBondContact O-CD1 3.38Å; V118-L121 CarbonylContact O-C 3.46Å; V118-L121 WeakPolarHBondContact O-CA 3.15Å; V118-L121 PolarHBondContact O-N 3.09Å; D119-L121 VanDerWaalsContact C-N 3.29Å
122L36.7Very low41.7Very low136 Ų136105.9 Ų105.971%0.71254%0.535SS*.  trans-150.60159-93.6-172.7000109.7N67 F69N67-L122 HydrophobicContact CB-CD1 3.72Å; N67-L122 WeakPolarHBondContact O-CG 3.43Å; F69-L122 HydrophobicContact CD2-CD2 3.72Å; F69-L122 WeakPolarHBondContact CE1-O 3.41Å; F69-L122 HydrophobicContact CE2-CD2 3.47Å; F69-L122 VanDerWaalsContact CE2-CD2 3.47Å; F69-L122 HydrophobicContact CE2-CG 4.46Å; F69-L122 VanDerWaalsContact CZ-C 3.41Å; F69-L122 HydrophobicContact CZ-CD2 4.25Å; F69-L122 WeakPolarHBondContact CZ-O 3.45Å

Retrieved 122 of 122 residues in 144.2 ms (Link to these results)

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