A0A087XJ74_POEFO Loading...

EEF1A lysine methyltransferase 4

Protein-lysine methyltransferase that efficiently catalyzes three successive methylations on 'Lys-36' in eukaryotic translation elongation factor 1 alpha (EEF1A1 or EEF1A2).

AlphaFold DB , UniProt , Accession A0A087XJ74, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 244 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
1M52.9Low77.1Confident213 Ų213101.3 Ų101.3100%1.04951%0.51SS*.  0-15.10-85.3179.3-165.500113.1Y3 L4M1-Y3 VanDerWaalsContact C-N 3.3Å; M1-Y3 PolarHBondContact O-N 3.36Å; M1-L4 HydrophobicContact CG-CD1 4.36Å
2E66.8Low77.6Confident166 Ų166101.8 Ų101.878%0.77651%0.506SS*.THydrogen-bonded Turntrans-67.3-22.7-175.1-164170.5-172.700115.1
3Y71.2Confident78.1Confident75 Ų75100.2 Ų100.229%0.29450%0.501SS..THydrogen-bonded Turntrans-115.218.9-175.2-53.9-69.4000114.3M1 Y16 R20 T23 E24M1-Y3 VanDerWaalsContact C-N 3.3Å; M1-Y3 PolarHBondContact O-N 3.36Å; Y3-Y16 PolarHBondContact O-OH 2.84Å; Y3-Y16 VanDerWaalsContact O-OH 3.09Å; Y3-R20 HydrophobicContact CD1-CG 4.37Å; Y3-R20 PolarHBondContact O-NH1 2.79Å; Y3-T23 WeakPolarHBondContact CE1-OG1 3.35Å; Y3-E24 HydrophobicContact CD1-CB 4.32Å; Y3-E24 HydrophobicContact CD2-CB 4.41Å; Y3-E24 HydrophobicContact CD2-CG 4.19Å; Y3-E24 VanDerWaalsContact CD2-OE1 3.28Å; Y3-E24 WeakPolarHBondContact CD2-OE1 3.11Å; Y3-E24 HydrophobicContact CE1-CB 4.13Å; Y3-E24 HydrophobicContact CE2-CB 4.24Å; Y3-E24 HydrophobicContact CE2-CG 4.12Å; Y3-E24 HydrophobicContact CG-CB 4.46Å
4L77.7Confident78.8Confident105 Ų10597.1 Ų97.155%0.5549%0.49SS..  trans-88.4129.8174.1-66.8175.5000108.8M1M1-L4 HydrophobicContact CG-CD1 4.36Å
5P79.6Confident79.4Confident23 Ų2394.5 Ų94.515%0.14949%0.488CS..  trans-71.8153.9177.629.5-29.4000110.3K7 Y11 Y16P5-K7 PolarHBondContact O-N 2.78Å; P5-Y11 VanDerWaalsContact CD-CZ 3.43Å; P5-Y11 WeakPolarHBondContact CD-OH 3.38Å; P5-Y11 HydrophobicContact CG-CD2 4.1Å; P5-Y11 HydrophobicContact CG-CE1 4.11Å; P5-Y11 HydrophobicContact CG-CE2 3.55Å; P5-Y16 HydrophobicContact CB-CD2 4.1Å; P5-Y16 HydrophobicContact CB-CE2 3.59Å; P5-Y16 WeakPolarHBondContact CD-OH 3.45Å; P5-Y16 HydrophobicContact CG-CE2 4.02Å
6D80.7Confident79.9Confident174 Ų17491.1 Ų91.193%0.9347%0.468SS*.SBendtrans-62.1-24.1173.2-65.3-32000112.7
7K84.9Confident80.4Confident145 Ų14586.8 Ų86.863%0.6344%0.444SS*.SBendtrans-139.3134.2179.9-60.7-179.5-175.5176.30111P5 S9 S10P5-K7 PolarHBondContact O-N 2.78Å; K7-S9 PolarHBondContact O-N 3.36Å; K7-S10 VanDerWaalsContact O-CB 3.3Å; K7-S10 WeakPolarHBondContact O-CB 3.07Å; K7-S10 PolarHBondContact O-N 2.62Å; K7-S10 PolarHBondContact O-OG 2.77Å
8N81.9Confident80.9Confident111 Ų11183.5 Ų83.559%0.59443%0.428SS*.G310 helixtrans-56.5-34177.3-73-6000113S10 Y11 V126N8-S10 PolarHBondContact O-N 2.79Å; N8-Y11 WeakPolarHBondContact O-CD2 3.18Å; N8-Y11 PolarHBondContact O-N 2.94Å; N8-V126 HydrophobicContact CB-CG2 3.85Å; N8-V126 WeakPolarHBondContact O-CG2 3.16Å
9S83.3Confident81.2Confident42 Ų4284.2 Ų84.229%0.29443%0.433SS..G310 helixtrans-55.7-21.3176.6540000114.1K7 Y11 K12 E127K7-S9 PolarHBondContact O-N 3.36Å; S9-Y11 PolarHBondContact O-N 3.26Å; S9-K12 VanDerWaalsContact O-CG 3.26Å; S9-K12 WeakPolarHBondContact O-CG 3.25Å; S9-K12 PolarHBondContact O-N 2.88Å; S9-E127 WeakPolarHBondContact CB-OE1 3.4Å
10S84.6Confident81.6Confident34 Ų3480.5 Ų80.524%0.23841%0.413CS..G310 helixtrans-64.8-24.2177.8-42.40000112.8K7 N8 K12 D13 Y16K7-S10 VanDerWaalsContact O-CB 3.3Å; K7-S10 WeakPolarHBondContact O-CB 3.07Å; K7-S10 PolarHBondContact O-N 2.62Å; K7-S10 PolarHBondContact O-OG 2.77Å; N8-S10 PolarHBondContact O-N 2.79Å; S10-K12 PolarHBondContact O-N 3.32Å; S10-K12 VanDerWaalsContact O-N 3.12Å; S10-D13 PolarHBondContact O-N 2.75Å; S10-Y16 WeakPolarHBondContact O-CB 3.48Å; S10-Y16 WeakPolarHBondContact O-CD1 3.19Å
11Y84.9Confident81.9Confident26 Ų2677.8 Ų77.810%0.10240%0.398CS..G310 helixtrans-66.3-12.2179.1-69.7-65.9000113.9P5 N8 S9 Y16 W17 W29 V126P5-Y11 VanDerWaalsContact CD-CZ 3.43Å; P5-Y11 WeakPolarHBondContact CD-OH 3.38Å; P5-Y11 HydrophobicContact CG-CD2 4.1Å; P5-Y11 HydrophobicContact CG-CE1 4.11Å; P5-Y11 HydrophobicContact CG-CE2 3.55Å; N8-Y11 WeakPolarHBondContact O-CD2 3.18Å; N8-Y11 PolarHBondContact O-N 2.94Å; S9-Y11 PolarHBondContact O-N 3.26Å; Y11-Y16 HydrophobicContact CD1-CD1 4.33Å; Y11-Y16 AromaticContact CD1-CE1 3.47Å; Y11-Y16 HydrophobicContact CD1-CE1 3.47Å; Y11-Y16 VanDerWaalsContact CD1-CE1 3.47Å; Y11-Y16 AromaticContact CE1-CE1 3.72Å; Y11-Y16 HydrophobicContact CE1-CE1 3.72Å; Y11-Y16 AromaticContact CE1-CZ 3.82Å; Y11-Y16 VanDerWaalsContact CE1-OH 3.23Å; Y11-Y16 WeakPolarHBondContact CE1-OH 3.41Å; Y11-Y16 HydrophobicContact CG-CE1 4.4Å; Y11-W17 AromaticContact CD1-CH2 3.77Å; Y11-W17 HydrophobicContact CD1-CH2 3.77Å; Y11-W17 AromaticContact CD1-CZ2 3.53Å; Y11-W17 HydrophobicContact CD1-CZ2 3.53Å; Y11-W17 HydrophobicContact CE1-CH2 4.11Å; Y11-W17 HydrophobicContact CE1-CZ2 4.32Å; Y11-W17 HydrophobicContact CG-CZ2 4.41Å; Y11-W17 PolarHBondContact O-NE1 2.57Å; Y11-W29 AromaticContact CE1-CH2 3.91Å; Y11-W29 HydrophobicContact CE1-CH2 3.91Å; Y11-W29 AromaticContact CE1-CZ2 3.8Å; Y11-W29 HydrophobicContact CE1-CZ2 3.8Å; Y11-W29 AromaticContact CZ-CH2 3.88Å; Y11-W29 WeakPolarHBondContact OH-CH2 3.48Å; Y11-V126 HydrophobicContact CD2-CG2 3.95Å
12K82.3Confident83.4Confident107 Ų10774.8 Ų74.847%0.46538%0.375SS..G310 helixtrans-86.5-17.4171.986.2-166.2-178.6164.40113.1S9 S10 Y77 V126 E127S9-K12 VanDerWaalsContact O-CG 3.26Å; S9-K12 WeakPolarHBondContact O-CG 3.25Å; S9-K12 PolarHBondContact O-N 2.88Å; S10-K12 PolarHBondContact O-N 3.32Å; S10-K12 VanDerWaalsContact O-N 3.12Å; K12-Y77 PolarHBondContact O-OH 3.31Å; K12-V126 HydrophobicContact CB-CG1 4.27Å; K12-E127 HydrophobicContact CD-CG 3.97Å; K12-E127 WeakPolarHBondContact CD-OE1 3.46Å; K12-E127 WeakPolarHBondContact CD-OE2 3.48Å; K12-E127 VanDerWaalsContact CE-CD 3.47Å; K12-E127 WeakPolarHBondContact CE-OE1 3.38Å; K12-E127 WeakPolarHBondContact CE-OE2 3.34Å; K12-E127 IonicContact NZ-OE1 3.94Å; K12-E127 PolarHBondContact NZ-OE1 2.74Å; K12-E127 IonicContact NZ-OE2 3.94Å; K12-E127 PolarHBondContact NZ-OE2 3.34Å
13D85.1Confident84.3Confident82 Ų8270.6 Ų70.644%0.43936%0.361SS..  trans-90.2122.3-172.1-170.7-9.1000110.9S10 A15 Y16 W17S10-D13 PolarHBondContact O-N 2.75Å; D13-A15 PolarHBondContact O-N 3.29Å; D13-A15 WeakPolarHBondContact OD1-CB 3.31Å; D13-A15 PolarHBondContact OD1-N 2.9Å; D13-Y16 WeakPolarHBondContact O-CB 3.36Å; D13-Y16 PolarHBondContact O-N 3.19Å; D13-W17 VanDerWaalsContact O-CD1 3.28Å; D13-W17 PolarHBondContact O-N 3.35Å
14V87.6Confident85Confident57 Ų5768 Ų6835%0.34535%0.351SS..Hα-helixtrans-60.1-30.7176.368.60000112Y16 W17 D18 Y77V14-Y16 VanDerWaalsContact C-N 3.35Å; V14-Y16 PolarHBondContact O-N 3.31Å; V14-W17 PolarHBondContact O-N 2.87Å; V14-D18 WeakPolarHBondContact O-CB 3.48Å; V14-D18 PolarHBondContact O-N 3.5Å; V14-Y77 HydrophobicContact CB-CD2 4.46Å; V14-Y77 HydrophobicContact CB-CE1 4.23Å; V14-Y77 HydrophobicContact CB-CE2 4.12Å; V14-Y77 HydrophobicContact CG2-CD1 4.07Å; V14-Y77 HydrophobicContact CG2-CE1 4.06Å; V14-Y77 HydrophobicContact CG2-CG 4.33Å
15A88.2Confident85.1Confident57 Ų5769.7 Ų69.747%0.47136%0.356SS..Hα-helixtrans-66.6-37.5179.700000112.2D13 D19D13-A15 PolarHBondContact O-N 3.29Å; D13-A15 WeakPolarHBondContact OD1-CB 3.31Å; D13-A15 PolarHBondContact OD1-N 2.9Å; A15-D19 PolarHBondContact O-N 3.32Å; A15-D19 VanDerWaalsContact O-N 3.1Å
16Y86.8Confident85.5Confident40 Ų4072 Ų7216%0.15737%0.365CS..Hα-helixtrans-62.3-45.9173.6162.2-97000110.8Y3 P5 S10 Y11 D13 V14 D19 R20Y3-Y16 PolarHBondContact O-OH 2.84Å; Y3-Y16 VanDerWaalsContact O-OH 3.09Å; P5-Y16 HydrophobicContact CB-CD2 4.1Å; P5-Y16 HydrophobicContact CB-CE2 3.59Å; P5-Y16 WeakPolarHBondContact CD-OH 3.45Å; P5-Y16 HydrophobicContact CG-CE2 4.02Å; S10-Y16 WeakPolarHBondContact O-CB 3.48Å; S10-Y16 WeakPolarHBondContact O-CD1 3.19Å; Y11-Y16 HydrophobicContact CD1-CD1 4.33Å; Y11-Y16 AromaticContact CD1-CE1 3.47Å; Y11-Y16 HydrophobicContact CD1-CE1 3.47Å; Y11-Y16 VanDerWaalsContact CD1-CE1 3.47Å; Y11-Y16 AromaticContact CE1-CE1 3.72Å; Y11-Y16 HydrophobicContact CE1-CE1 3.72Å; Y11-Y16 AromaticContact CE1-CZ 3.82Å; Y11-Y16 VanDerWaalsContact CE1-OH 3.23Å; Y11-Y16 WeakPolarHBondContact CE1-OH 3.41Å; Y11-Y16 HydrophobicContact CG-CE1 4.4Å; D13-Y16 WeakPolarHBondContact O-CB 3.36Å; D13-Y16 PolarHBondContact O-N 3.19Å; V14-Y16 VanDerWaalsContact C-N 3.35Å; V14-Y16 PolarHBondContact O-N 3.31Å; Y16-D19 PolarHBondContact O-N 2.98Å; Y16-R20 PolarHBondContact O-N 2.8Å; Y16-R20 VanDerWaalsContact O-N 3.09Å; Y16-R20 PolarHBondContact OH-NH1 3.25Å
17W88.8Confident85.9Confident18 Ų1868 Ų687%0.06834%0.337CS..Hα-helixtrans-66.8-43.8178.3-72.3110.6000112.8Y11 D13 V14 D19 R20 Y21 W29 Y77 A123Y11-W17 AromaticContact CD1-CH2 3.77Å; Y11-W17 HydrophobicContact CD1-CH2 3.77Å; Y11-W17 AromaticContact CD1-CZ2 3.53Å; Y11-W17 HydrophobicContact CD1-CZ2 3.53Å; Y11-W17 HydrophobicContact CE1-CH2 4.11Å; Y11-W17 HydrophobicContact CE1-CZ2 4.32Å; Y11-W17 HydrophobicContact CG-CZ2 4.41Å; Y11-W17 PolarHBondContact O-NE1 2.57Å; D13-W17 VanDerWaalsContact O-CD1 3.28Å; D13-W17 PolarHBondContact O-N 3.35Å; V14-W17 PolarHBondContact O-N 2.87Å; W17-D19 VanDerWaalsContact C-N 3.25Å; W17-D19 PolarHBondContact O-N 2.87Å; W17-R20 PolarHBondContact O-N 3.14Å; W17-Y21 HydrophobicContact CB-CD2 4.11Å; W17-Y21 HydrophobicContact CB-CE2 3.65Å; W17-Y21 HydrophobicContact CE3-CE1 4.06Å; W17-Y21 HydrophobicContact CE3-CE2 4.3Å; W17-Y21 AromaticContact CE3-CZ 3.68Å; W17-Y21 HydrophobicContact CG-CE2 4.34Å; W17-Y21 WeakPolarHBondContact O-CB 3.34Å; W17-Y21 WeakPolarHBondContact O-CD2 3.47Å; W17-Y21 PolarHBondContact O-N 3.09Å; W17-W29 HydrophobicContact CH2-CZ2 4.22Å; W17-W29 AromaticContact CH2-NE1 3.82Å; W17-Y77 AromaticContact CD1-CE1 3.92Å; W17-Y77 AromaticContact CD1-CZ 3.89Å; W17-Y77 HydrophobicContact CG-CE1 4.41Å; W17-Y77 PolarHBondContact NE1-OH 2.82Å; W17-A123 HydrophobicContact CZ2-CB 4.49Å
18D89.1Confident86Confident28 Ų2862.3 Ų62.315%0.1531%0.314CS..Hα-helixtrans-56.1-41176.1-88.76.9000111.7V14 R22 S78 V80V14-D18 WeakPolarHBondContact O-CB 3.48Å; V14-D18 PolarHBondContact O-N 3.5Å; D18-R22 WeakPolarHBondContact O-CG 3.37Å; D18-R22 PolarHBondContact O-N 3.45Å; D18-S78 VanDerWaalsContact OD1-CB 3.27Å; D18-S78 WeakPolarHBondContact OD1-CB 3.1Å; D18-S78 PolarHBondContact OD1-OG 2.83Å; D18-V80 HydrophobicContact CB-CB 4.42Å; D18-V80 HydrophobicContact CB-CG2 4Å
19D87Confident86.3Confident97 Ų9760.4 Ų60.452%0.51930%0.298SS..Hα-helixtrans-66.7-49.6176.7-164.860.1000111.6A15 Y16 W17 Y21 R22A15-D19 PolarHBondContact O-N 3.32Å; A15-D19 VanDerWaalsContact O-N 3.1Å; Y16-D19 PolarHBondContact O-N 2.98Å; W17-D19 VanDerWaalsContact C-N 3.25Å; W17-D19 PolarHBondContact O-N 2.87Å; D19-Y21 VanDerWaalsContact C-N 3.31Å; D19-Y21 PolarHBondContact O-N 3.14Å; D19-R22 WeakPolarHBondContact O-CB 3.5Å; D19-R22 PolarHBondContact O-N 3.07Å; D19-R22 VanDerWaalsContact O-N 3.09Å; D19-R22 IonicContact OD1-NH1 3.31Å; D19-R22 PolarHBondContact OD1-NH1 3.3Å
20R88.3Confident86.7Confident10 Ų1059.2 Ų59.24%0.03829%0.288CS..Hα-helixtrans-58.2-41.1178.2-177.1170.7173.6163.4-4.5112.5Y3 Y16 W17 R22 T23 E24Y3-R20 HydrophobicContact CD1-CG 4.37Å; Y3-R20 PolarHBondContact O-NH1 2.79Å; Y16-R20 PolarHBondContact O-N 2.8Å; Y16-R20 VanDerWaalsContact O-N 3.09Å; Y16-R20 PolarHBondContact OH-NH1 3.25Å; W17-R20 PolarHBondContact O-N 3.14Å; R20-R22 VanDerWaalsContact C-N 3.26Å; R20-R22 PolarHBondContact O-N 3.01Å; R20-T23 PolarHBondContact O-N 3.38Å; R20-T23 PolarHBondContact O-OG1 3.29Å; R20-E24 HydrophobicContact CG-CB 4.22Å; R20-E24 IonicContact CZ-OE1 2.72Å; R20-E24 IonicContact CZ-OE2 3.15Å; R20-E24 VanDerWaalsContact CZ-OE2 3.26Å; R20-E24 IonicContact NE-OE1 3.32Å; R20-E24 IonicContact NE-OE2 3.87Å; R20-E24 PolarHBondContact NE-OE2 2.82Å; R20-E24 IonicContact NH2-OE1 3.7Å; R20-E24 PolarHBondContact NH2-OE1 2.92Å; R20-E24 VanDerWaalsContact NH2-OE1 3.15Å; R20-E24 IonicContact NH2-OE2 3.76Å; R20-E24 PolarHBondContact NH2-OE2 3.29Å; R20-E24 WeakPolarHBondContact O-CB 3.4Å; R20-E24 PolarHBondContact O-N 2.93Å
21Y88.7Confident87Confident23 Ų2358.7 Ų58.79%0.0929%0.289CS..Hα-helixtrans-70.7-16.6-180-64.4-39.6000114.2W17 D19 T23 G56 N57 C81W17-Y21 HydrophobicContact CB-CD2 4.11Å; W17-Y21 HydrophobicContact CB-CE2 3.65Å; W17-Y21 HydrophobicContact CE3-CE1 4.06Å; W17-Y21 HydrophobicContact CE3-CE2 4.3Å; W17-Y21 AromaticContact CE3-CZ 3.68Å; W17-Y21 HydrophobicContact CG-CE2 4.34Å; W17-Y21 WeakPolarHBondContact O-CB 3.34Å; W17-Y21 WeakPolarHBondContact O-CD2 3.47Å; W17-Y21 PolarHBondContact O-N 3.09Å; D19-Y21 VanDerWaalsContact C-N 3.31Å; D19-Y21 PolarHBondContact O-N 3.14Å; Y21-T23 VanDerWaalsContact C-N 3.34Å; Y21-G56 VanDerWaalsContact OH-CA 3.26Å; Y21-G56 WeakPolarHBondContact OH-CA 3.44Å; Y21-N57 HydrophobicContact CD1-CB 3.9Å; Y21-N57 HydrophobicContact CE1-CB 4.05Å; Y21-C81 HydrophobicContact CD2-CB 3.46Å; Y21-C81 VanDerWaalsContact CD2-CB 3.46Å; Y21-C81 HydrophobicContact CE2-CB 3.55Å; Y21-C81 HydrophobicContact CG-CB 4.12Å
22R84.9Confident87.4Confident150 Ų15059.4 Ų59.457%0.56630%0.297SS*.Hα-helixtrans-72.7-30.6172.4-70.6173.2-166.7130.76.3112.2D18 D19 R20 V80D18-R22 WeakPolarHBondContact O-CG 3.37Å; D18-R22 PolarHBondContact O-N 3.45Å; D19-R22 WeakPolarHBondContact O-CB 3.5Å; D19-R22 PolarHBondContact O-N 3.07Å; D19-R22 VanDerWaalsContact O-N 3.09Å; D19-R22 IonicContact OD1-NH1 3.31Å; D19-R22 PolarHBondContact OD1-NH1 3.3Å; R20-R22 VanDerWaalsContact C-N 3.26Å; R20-R22 PolarHBondContact O-N 3.01Å; R22-V80 HydrophobicContact CG-CG1 4.01Å
23T84.9Confident88.1Confident79 Ų7954.8 Ų54.849%0.48528%0.277SS..Hα-helixtrans-109.3-40.5-170.554.40000112.7Y3 R20 Y21 Q25Y3-T23 WeakPolarHBondContact CE1-OG1 3.35Å; R20-T23 PolarHBondContact O-N 3.38Å; R20-T23 PolarHBondContact O-OG1 3.29Å; Y21-T23 VanDerWaalsContact C-N 3.34Å; T23-Q25 PolarHBondContact O-N 2.93Å
24E86.6Confident88.6Confident19 Ų1954.9 Ų54.99%0.08928%0.284CS..  trans-89.2109.6-178.6-167.7-177.8-124.400110.5Y3 R20 H26 Y27 N57Y3-E24 HydrophobicContact CD1-CB 4.32Å; Y3-E24 HydrophobicContact CD2-CB 4.41Å; Y3-E24 HydrophobicContact CD2-CG 4.19Å; Y3-E24 VanDerWaalsContact CD2-OE1 3.28Å; Y3-E24 WeakPolarHBondContact CD2-OE1 3.11Å; Y3-E24 HydrophobicContact CE1-CB 4.13Å; Y3-E24 HydrophobicContact CE2-CB 4.24Å; Y3-E24 HydrophobicContact CE2-CG 4.12Å; Y3-E24 HydrophobicContact CG-CB 4.46Å; R20-E24 HydrophobicContact CG-CB 4.22Å; R20-E24 IonicContact CZ-OE1 2.72Å; R20-E24 IonicContact CZ-OE2 3.15Å; R20-E24 VanDerWaalsContact CZ-OE2 3.26Å; R20-E24 IonicContact NE-OE1 3.32Å; R20-E24 IonicContact NE-OE2 3.87Å; R20-E24 PolarHBondContact NE-OE2 2.82Å; R20-E24 IonicContact NH2-OE1 3.7Å; R20-E24 PolarHBondContact NH2-OE1 2.92Å; R20-E24 VanDerWaalsContact NH2-OE1 3.15Å; R20-E24 IonicContact NH2-OE2 3.76Å; R20-E24 PolarHBondContact NH2-OE2 3.29Å; R20-E24 WeakPolarHBondContact O-CB 3.4Å; R20-E24 PolarHBondContact O-N 2.93Å; E24-H26 VanDerWaalsContact C-N 3.35Å; E24-H26 PolarHBondContact O-N 2.92Å; E24-Y27 WeakPolarHBondContact OE1-CD2 3.44Å; E24-Y27 VanDerWaalsContact OE2-CB 3.27Å; E24-Y27 WeakPolarHBondContact OE2-CB 3.41Å; E24-N57 PolarHBondContact O-ND2 3.33Å; E24-N57 PolarHBondContact OE2-ND2 2.89Å
25Q80.1Confident88.9Confident142 Ų14254.6 Ų54.666%0.66429%0.285SS*.  trans-67.5-33.8-176.8-69.8-64.9-40.700113.2T23 R88T23-Q25 PolarHBondContact O-N 2.93Å; Q25-R88 PolarHBondContact O-NH1 3.29Å
26H86.6Confident89.2Confident72 Ų7251.9 Ų51.933%0.33326%0.263SS..  trans-161.5137-175.7168.362.6000111E24 D28 N57 S59E24-H26 VanDerWaalsContact C-N 3.35Å; E24-H26 PolarHBondContact O-N 2.92Å; H26-D28 IonicContact CE1-OD2 2.64Å; H26-D28 PolarHBondContact CE1-OD2 3.33Å; H26-D28 VanDerWaalsContact CE1-OD2 3.32Å; H26-D28 IonicContact NE2-OD2 2.69Å; H26-N57 WeakPolarHBondContact CA-O 3.19Å; H26-N57 PolarHBondContact ND1-O 2.77Å; H26-S59 WeakPolarHBondContact CE1-CB 3.17Å; H26-S59 PolarHBondContact CE1-N 3.43Å; H26-S59 PolarHBondContact CE1-OG 2.95Å; H26-S59 PolarHBondContact ND1-N 2.98Å
27Y88.5Confident89.7Confident89 Ų8953.5 Ų53.535%0.34927%0.271SS..  trans-152.9139.8170.9-171.1-94.6000111.2E24 W29 S58E24-Y27 WeakPolarHBondContact OE1-CD2 3.44Å; E24-Y27 VanDerWaalsContact OE2-CB 3.27Å; E24-Y27 WeakPolarHBondContact OE2-CB 3.41Å; Y27-W29 AromaticContact CD1-CD1 3.78Å; Y27-W29 HydrophobicContact CD1-CD2 4.14Å; Y27-W29 AromaticContact CD1-CE2 3.87Å; Y27-W29 HydrophobicContact CD1-CG 4.09Å; Y27-W29 HydrophobicContact CD1-CZ2 4.49Å; Y27-W29 AromaticContact CD1-NE1 3.62Å; Y27-W29 AromaticContact CE1-CD2 3.59Å; Y27-W29 HydrophobicContact CE1-CD2 3.59Å; Y27-W29 AromaticContact CE1-CE2 3.58Å; Y27-W29 HydrophobicContact CE1-CE3 4.04Å; Y27-W29 AromaticContact CE1-CG 3.88Å; Y27-W29 HydrophobicContact CE1-CG 3.88Å; Y27-W29 HydrophobicContact CE1-CH2 4.43Å; Y27-W29 HydrophobicContact CE1-CZ2 4.04Å; Y27-W29 HydrophobicContact CE1-CZ3 4.43Å; Y27-W29 AromaticContact CE1-NE1 3.83Å; Y27-S58 WeakPolarHBondContact O-CA 3.39Å
28D87.3Confident90Very high25 Ų2557.2 Ų57.213%0.13429%0.288CS..  trans-116.2106.5177-99.6-42.8000111.7H26 S58 S59 K118H26-D28 IonicContact CE1-OD2 2.64Å; H26-D28 PolarHBondContact CE1-OD2 3.33Å; H26-D28 VanDerWaalsContact CE1-OD2 3.32Å; H26-D28 IonicContact NE2-OD2 2.69Å; D28-S58 WeakPolarHBondContact OD1-CB 3.42Å; D28-S58 PolarHBondContact OD1-OG 3.06Å; D28-S59 PolarHBondContact OD2-OG 2.91Å; D28-S59 VanDerWaalsContact OD2-OG 3.13Å; D28-K118 IonicContact OD1-NZ 2.62Å; D28-K118 PolarHBondContact OD1-NZ 3.16Å
29W88.8Confident90.4Very high71 Ų7156.2 Ų56.227%0.26928%0.283SS..THydrogen-bonded Turntrans-66.2138.9166.5-65.795.8000110.4Y11 W17 Y27 G31 K118 A119Y11-W29 AromaticContact CE1-CH2 3.91Å; Y11-W29 HydrophobicContact CE1-CH2 3.91Å; Y11-W29 AromaticContact CE1-CZ2 3.8Å; Y11-W29 HydrophobicContact CE1-CZ2 3.8Å; Y11-W29 AromaticContact CZ-CH2 3.88Å; Y11-W29 WeakPolarHBondContact OH-CH2 3.48Å; W17-W29 HydrophobicContact CH2-CZ2 4.22Å; W17-W29 AromaticContact CH2-NE1 3.82Å; Y27-W29 AromaticContact CD1-CD1 3.78Å; Y27-W29 HydrophobicContact CD1-CD2 4.14Å; Y27-W29 AromaticContact CD1-CE2 3.87Å; Y27-W29 HydrophobicContact CD1-CG 4.09Å; Y27-W29 HydrophobicContact CD1-CZ2 4.49Å; Y27-W29 AromaticContact CD1-NE1 3.62Å; Y27-W29 AromaticContact CE1-CD2 3.59Å; Y27-W29 HydrophobicContact CE1-CD2 3.59Å; Y27-W29 AromaticContact CE1-CE2 3.58Å; Y27-W29 HydrophobicContact CE1-CE3 4.04Å; Y27-W29 AromaticContact CE1-CG 3.88Å; Y27-W29 HydrophobicContact CE1-CG 3.88Å; Y27-W29 HydrophobicContact CE1-CH2 4.43Å; Y27-W29 HydrophobicContact CE1-CZ2 4.04Å; Y27-W29 HydrophobicContact CE1-CZ3 4.43Å; Y27-W29 AromaticContact CE1-NE1 3.83Å; W29-G31 PolarHBondContact O-N 3.06Å; W29-K118 WeakPolarHBondContact O-CD 3.39Å; W29-K118 PolarHBondContact O-NZ 2.84Å; W29-A119 HydrophobicContact CB-CB 3.85Å; W29-A119 HydrophobicContact CG-CB 4.39Å
30L91.9Very high90.8Very high17 Ų1751.6 Ų51.69%0.08926%0.259CS..THydrogen-bonded Turntrans62.526.5173.6-42.4-179.8000114.3A119 I162 F164 Y188 Y194L30-A119 HydrophobicContact CD1-CB 3.87Å; L30-A119 HydrophobicContact CG-CB 4.21Å; L30-I162 HydrophobicContact CB-CG2 4.47Å; L30-I162 HydrophobicContact CD1-CG2 4.41Å; L30-I162 WeakPolarHBondContact CD1-O 3.21Å; L30-F164 HydrophobicContact CD2-CB 4.2Å; L30-F164 HydrophobicContact CD2-CD1 4.01Å; L30-Y188 WeakPolarHBondContact O-CE2 3.39Å; L30-Y188 PolarHBondContact O-OH 2.78Å; L30-Y194 HydrophobicContact CB-CD1 4.46Å; L30-Y194 HydrophobicContact CB-CD2 4.39Å; L30-Y194 HydrophobicContact CB-CG 4.34Å; L30-Y194 HydrophobicContact CD2-CD1 3.9Å; L30-Y194 HydrophobicContact CD2-CE1 3.71Å
31G90.7Very high91.2Very high24 Ų2455.5 Ų55.525%0.24728%0.277CS..  trans91.8162.1178.700000114W29 K118W29-G31 PolarHBondContact O-N 3.06Å; G31-K118 PolarHBondContact O-NZ 3.24Å
32S94.2Very high91.5Very high40 Ų4062 Ų6228%0.2831%0.306SS..  trans-76.5167.7176.971.30000111.4S34 S35 F36S32-S34 PolarHBondContact O-N 3.17Å; S32-S34 VanDerWaalsContact O-N 3.09Å; S32-S34 PolarHBondContact OG-OG 3.48Å; S32-S35 WeakPolarHBondContact O-CB 3.43Å; S32-S35 PolarHBondContact O-N 3.29Å; S32-S35 PolarHBondContact O-OG 3.42Å; S32-F36 WeakPolarHBondContact O-CE1 3.26Å
33F96Very high92Very high10 Ų1055.3 Ų55.34%0.04428%0.281CS..Hα-helixtrans-48.6-39.7175.2176.7-126000113.3S35 F36 K37 L40 L60 D63 M64 A67 Y69F33-S35 PolarHBondContact O-N 3.07Å; F33-S35 VanDerWaalsContact O-N 3.16Å; F33-F36 HydrophobicContact CD2-CE2 4.13Å; F33-F36 PolarHBondContact O-N 3.5Å; F33-K37 HydrophobicContact CD1-CB 4.49Å; F33-K37 HydrophobicContact CD1-CD 4.37Å; F33-K37 HydrophobicContact CD2-CB 4.38Å; F33-K37 HydrophobicContact CE1-CB 4.21Å; F33-K37 HydrophobicContact CE1-CD 3.71Å; F33-K37 HydrophobicContact CE1-CG 3.89Å; F33-K37 HydrophobicContact CE2-CB 4.09Å; F33-K37 HydrophobicContact CE2-CG 4.2Å; F33-K37 HydrophobicContact CZ-CB 4.01Å; F33-K37 HydrophobicContact CZ-CD 4.01Å; F33-K37 HydrophobicContact CZ-CG 3.66Å; F33-K37 WeakPolarHBondContact O-CA 3.49Å; F33-K37 VanDerWaalsContact O-CB 3.27Å; F33-K37 WeakPolarHBondContact O-CB 3.47Å; F33-K37 PolarHBondContact O-N 3.17Å; F33-L40 HydrophobicContact CD2-CD1 4.19Å; F33-L40 HydrophobicContact CE2-CD1 3.9Å; F33-L60 HydrophobicContact CB-CD1 3.8Å; F33-L60 HydrophobicContact CD2-CD1 3.61Å; F33-L60 HydrophobicContact CG-CD1 4.05Å; F33-D63 HydrophobicContact CB-CB 3.76Å; F33-D63 HydrophobicContact CD1-CB 3.81Å; F33-D63 HydrophobicContact CG-CB 4.08Å; F33-M64 HydrophobicContact CD2-CG 3.77Å; F33-M64 HydrophobicContact CE1-CG 4.43Å; F33-M64 HydrophobicContact CE2-CG 3.56Å; F33-M64 HydrophobicContact CE2-SD 4.5Å; F33-M64 HydrophobicContact CG-CG 4.3Å; F33-M64 HydrophobicContact CZ-CG 3.92Å; F33-A67 HydrophobicContact CE1-CB 3.78Å; F33-A67 HydrophobicContact CZ-CB 4.26Å; F33-Y69 HydrophobicContact CZ-CE2 4.39Å
34S95.1Very high92.6Very high84 Ų8452 Ų5259%0.58726%0.261SS*.Hα-helixtrans-57.1-31.1-179.967.90000114.1S32 F36S32-S34 PolarHBondContact O-N 3.17Å; S32-S34 VanDerWaalsContact O-N 3.09Å; S32-S34 PolarHBondContact OG-OG 3.48Å; S34-F36 VanDerWaalsContact C-N 3.32Å; S34-F36 PolarHBondContact O-N 3.38Å
35S94.8Very high93.1Very high52 Ų5257.9 Ų57.936%0.36429%0.286SS..Hα-helixtrans-67-32-176-57.10000112.8S32 F33S32-S35 WeakPolarHBondContact O-CB 3.43Å; S32-S35 PolarHBondContact O-N 3.29Å; S32-S35 PolarHBondContact O-OG 3.42Å; F33-S35 PolarHBondContact O-N 3.07Å; F33-S35 VanDerWaalsContact O-N 3.16Å
36F94.9Very high94Very high0 Ų054.5 Ų54.50%027%0.269CS..Hα-helixtrans-127.56.3-176.251.2-98.8000113.5S32 F33 S34 H38 L39 L40 L60 K118 I162 Y188 V196S32-F36 WeakPolarHBondContact O-CE1 3.26Å; F33-F36 HydrophobicContact CD2-CE2 4.13Å; F33-F36 PolarHBondContact O-N 3.5Å; S34-F36 VanDerWaalsContact C-N 3.32Å; S34-F36 PolarHBondContact O-N 3.38Å; F36-H38 VanDerWaalsContact C-N 3.26Å; F36-H38 PolarHBondContact O-N 3.35Å; F36-L39 WeakPolarHBondContact O-CB 3.38Å; F36-L39 PolarHBondContact O-N 3.36Å; F36-L40 HydrophobicContact CD2-CD1 3.57Å; F36-L40 HydrophobicContact CD2-CG 3.94Å; F36-L40 HydrophobicContact CE2-CD1 3.63Å; F36-L40 HydrophobicContact CE2-CG 4.48Å; F36-L40 PolarHBondContact O-N 3.39Å; F36-L40 VanDerWaalsContact O-N 3.16Å; F36-L60 HydrophobicContact CE2-CD1 3.77Å; F36-L60 HydrophobicContact CZ-CD1 3.84Å; F36-L60 HydrophobicContact CZ-CD2 4.44Å; F36-K118 HydrophobicContact CE1-CD 3.84Å; F36-K118 HydrophobicContact CZ-CD 3.74Å; F36-I162 HydrophobicContact CD1-CD1 4.38Å; F36-I162 HydrophobicContact CD2-CD1 3.71Å; F36-I162 HydrophobicContact CE1-CD1 4.2Å; F36-I162 HydrophobicContact CE2-CD1 3.49Å; F36-I162 VanDerWaalsContact CE2-CD1 3.49Å; F36-I162 HydrophobicContact CG-CD1 4.15Å; F36-I162 HydrophobicContact CZ-CD1 3.76Å; F36-Y188 HydrophobicContact CB-CD1 4.26Å; F36-Y188 HydrophobicContact CB-CD2 4.19Å; F36-Y188 HydrophobicContact CB-CE1 4.25Å; F36-Y188 HydrophobicContact CB-CE2 4.21Å; F36-Y188 HydrophobicContact CB-CG 4.22Å; F36-Y188 HydrophobicContact CD1-CD2 4.46Å; F36-Y188 HydrophobicContact CD1-CE1 4.4Å; F36-Y188 AromaticContact CD1-CE2 3.7Å; F36-Y188 HydrophobicContact CD1-CE2 3.7Å; F36-Y188 AromaticContact CD1-CZ 3.67Å; F36-Y188 HydrophobicContact CG-CE2 4.44Å; F36-V196 HydrophobicContact CB-CG2 4.41Å
37K96.4Very high94.5Very high74 Ų7458.3 Ų58.332%0.32229%0.287SS..Hα-helixtrans-49.5-46177.7173.3177.2175.4-177.10112.7F33 L39 L40 E41F33-K37 HydrophobicContact CD1-CB 4.49Å; F33-K37 HydrophobicContact CD1-CD 4.37Å; F33-K37 HydrophobicContact CD2-CB 4.38Å; F33-K37 HydrophobicContact CE1-CB 4.21Å; F33-K37 HydrophobicContact CE1-CD 3.71Å; F33-K37 HydrophobicContact CE1-CG 3.89Å; F33-K37 HydrophobicContact CE2-CB 4.09Å; F33-K37 HydrophobicContact CE2-CG 4.2Å; F33-K37 HydrophobicContact CZ-CB 4.01Å; F33-K37 HydrophobicContact CZ-CD 4.01Å; F33-K37 HydrophobicContact CZ-CG 3.66Å; F33-K37 WeakPolarHBondContact O-CA 3.49Å; F33-K37 VanDerWaalsContact O-CB 3.27Å; F33-K37 WeakPolarHBondContact O-CB 3.47Å; F33-K37 PolarHBondContact O-N 3.17Å; K37-L39 PolarHBondContact O-N 3.04Å; K37-L40 PolarHBondContact O-N 3.14Å; K37-L40 VanDerWaalsContact O-N 3.13Å; K37-E41 VanDerWaalsContact CE-CD 3.47Å; K37-E41 WeakPolarHBondContact CE-OE1 3.32Å; K37-E41 HydrophobicContact CG-CG 4.16Å; K37-E41 IonicContact NZ-OE1 3.06Å; K37-E41 WeakPolarHBondContact O-CG 3.38Å; K37-E41 PolarHBondContact O-N 3.08Å
38H95.9Very high95Very high95 Ų9554.8 Ų54.844%0.4427%0.274SS..Hα-helixtrans-63.5-22.2-17969-81.5000113.6F36 K42F36-H38 VanDerWaalsContact C-N 3.26Å; F36-H38 PolarHBondContact O-N 3.35Å; H38-K42 WeakPolarHBondContact O-CE 3.32Å; H38-K42 WeakPolarHBondContact O-CG 3.2Å
39L96.6Very high95.6Very high8 Ų854.8 Ų54.84%0.04228%0.276CS..Hα-helixtrans-80.9-47.8171.9-59.8176.6000110F36 K37 E41 K42 I43 D186 Y188 V196F36-L39 WeakPolarHBondContact O-CB 3.38Å; F36-L39 PolarHBondContact O-N 3.36Å; K37-L39 PolarHBondContact O-N 3.04Å; L39-E41 VanDerWaalsContact C-N 3.32Å; L39-E41 PolarHBondContact O-N 3.1Å; L39-K42 WeakPolarHBondContact O-CB 3.48Å; L39-K42 PolarHBondContact O-N 3.29Å; L39-K42 VanDerWaalsContact O-N 3.13Å; L39-I43 VanDerWaalsContact O-CD1 3.29Å; L39-I43 WeakPolarHBondContact O-CD1 3.43Å; L39-I43 VanDerWaalsContact O-CG1 3.31Å; L39-I43 WeakPolarHBondContact O-CG1 3.09Å; L39-D186 HydrophobicContact CD1-CB 4.22Å; L39-D186 HydrophobicContact CD2-CB 4.17Å; L39-Y188 HydrophobicContact CD1-CD1 4.41Å; L39-V196 HydrophobicContact CD1-CB 4.26Å; L39-V196 HydrophobicContact CD1-CG2 3.78Å
40L96.3Very high96Very high0 Ų051.4 Ų51.40%026%0.263CS..Hα-helixtrans-62.1-36.2179.7-63.8-174.3000113F33 F36 K37 K42 I43 M44 L116 V160F33-L40 HydrophobicContact CD2-CD1 4.19Å; F33-L40 HydrophobicContact CE2-CD1 3.9Å; F36-L40 HydrophobicContact CD2-CD1 3.57Å; F36-L40 HydrophobicContact CD2-CG 3.94Å; F36-L40 HydrophobicContact CE2-CD1 3.63Å; F36-L40 HydrophobicContact CE2-CG 4.48Å; F36-L40 PolarHBondContact O-N 3.39Å; F36-L40 VanDerWaalsContact O-N 3.16Å; K37-L40 PolarHBondContact O-N 3.14Å; K37-L40 VanDerWaalsContact O-N 3.13Å; L40-K42 PolarHBondContact O-N 3.41Å; L40-I43 WeakPolarHBondContact O-CB 3.41Å; L40-I43 PolarHBondContact O-N 3Å; L40-M44 HydrophobicContact CB-SD 4.11Å; L40-M44 HydrophobicContact CD2-SD 4.23Å; L40-M44 WeakPolarHBondContact O-CB 3.32Å; L40-M44 WeakPolarHBondContact O-CG 3.33Å; L40-M44 PolarHBondContact O-N 3.48Å; L40-L116 HydrophobicContact CD1-CD1 3.96Å; L40-L116 HydrophobicContact CD2-CD1 4.26Å; L40-V160 HydrophobicContact CD2-CG1 3.79Å
41E96Very high96.4Very high91 Ų9150.6 Ų50.643%0.42526%0.259SS..THydrogen-bonded Turntrans-64.6-20.7177.3-74.7-178.6151.200113.6K37 L39 I43K37-E41 VanDerWaalsContact CE-CD 3.47Å; K37-E41 WeakPolarHBondContact CE-OE1 3.32Å; K37-E41 HydrophobicContact CG-CG 4.16Å; K37-E41 IonicContact NZ-OE1 3.06Å; K37-E41 WeakPolarHBondContact O-CG 3.38Å; K37-E41 PolarHBondContact O-N 3.08Å; L39-E41 VanDerWaalsContact C-N 3.32Å; L39-E41 PolarHBondContact O-N 3.1Å; E41-I43 VanDerWaalsContact C-N 3.31Å
42K96.1Very high96.8Very high160 Ų16049.7 Ų49.770%0.69625%0.248SC*.THydrogen-bonded Turntrans-81.1-15.6172.9-60.4170.9-173.6173.60112.7H38 L39 L40H38-K42 WeakPolarHBondContact O-CE 3.32Å; H38-K42 WeakPolarHBondContact O-CG 3.2Å; L39-K42 WeakPolarHBondContact O-CB 3.48Å; L39-K42 PolarHBondContact O-N 3.29Å; L39-K42 VanDerWaalsContact O-N 3.13Å; L40-K42 PolarHBondContact O-N 3.41Å
43I95Very high97Very high9 Ų948 Ų485%0.04624%0.236CC..THydrogen-bonded Turntrans-109.9-30.9-166.5-61.1167.7000110.9L39 L40 E41 R158 V160 V198L39-I43 VanDerWaalsContact O-CD1 3.29Å; L39-I43 WeakPolarHBondContact O-CD1 3.43Å; L39-I43 VanDerWaalsContact O-CG1 3.31Å; L39-I43 WeakPolarHBondContact O-CG1 3.09Å; L40-I43 WeakPolarHBondContact O-CB 3.41Å; L40-I43 PolarHBondContact O-N 3Å; E41-I43 VanDerWaalsContact C-N 3.31Å; I43-R158 HydrophobicContact CG2-CB 4.29Å; I43-R158 HydrophobicContact CG2-CG 4.46Å; I43-V160 HydrophobicContact CG2-CG2 4.01Å; I43-V198 HydrophobicContact CD1-CG2 3.48Å; I43-V198 VanDerWaalsContact CD1-CG2 3.48Å; I43-V198 HydrophobicContact CG1-CG2 4.4Å; I43-V198 HydrophobicContact CG2-CG1 4.11Å
44M96.6Very high97.1Very high11 Ų1148.5 Ų48.55%0.05425%0.245CC..  trans-125.8142.3-166.1-51179.555.600112.2L40 D48 I50 M64 Y69 V114L40-M44 HydrophobicContact CB-SD 4.11Å; L40-M44 HydrophobicContact CD2-SD 4.23Å; L40-M44 WeakPolarHBondContact O-CB 3.32Å; L40-M44 WeakPolarHBondContact O-CG 3.33Å; L40-M44 PolarHBondContact O-N 3.48Å; M44-D48 WeakPolarHBondContact CA-OD2 3.23Å; M44-I50 HydrophobicContact CE-CD1 3.31Å; M44-I50 HydrophobicContact CE-CG1 3.5Å; M44-I50 HydrophobicContact CE-CG2 4.18Å; M44-M64 HydrophobicContact CE-CE 3.54Å; M44-M64 HydrophobicContact SD-CE 4.12Å; M44-Y69 HydrophobicContact CB-CE1 3.9Å; M44-Y69 HydrophobicContact CE-CD1 4.46Å; M44-Y69 HydrophobicContact CE-CE1 4.35Å; M44-V114 HydrophobicContact CE-CB 4.06Å; M44-V114 HydrophobicContact CE-CG1 3.79Å; M44-V114 HydrophobicContact CE-CG2 4.19Å; M44-V114 HydrophobicContact CG-CG1 4.19Å; M44-V114 HydrophobicContact CG-CG2 4.03Å; M44-V114 HydrophobicContact SD-CG1 3.99Å
45K98.1Very high97.2Very high141 Ų14145 Ų4561%0.61322%0.219SC*.  trans-99.7158.8172-57.5173.4-175.5171.60110.5E47 D48 Y69K45-E47 PolarHBondContact O-N 3.35Å; K45-D48 PolarHBondContact N-OD2 3.08Å; K45-D48 WeakPolarHBondContact O-CB 3.41Å; K45-D48 PolarHBondContact O-N 3.39Å; K45-Y69 WeakPolarHBondContact O-CD1 3.48Å; K45-Y69 VanDerWaalsContact O-CE1 3.23Å; K45-Y69 WeakPolarHBondContact O-CE1 3.28Å
46K98Very high97.3Very high72 Ų7242.8 Ų42.831%0.31321%0.205SC..THydrogen-bonded Turntrans-68.2-25.5-177.4-59.8-58.6178.5-176.60112.5A67 Y69K46-A67 WeakPolarHBondContact CE-O 3.16Å; K46-A67 PolarHBondContact NZ-O 3.39Å; K46-Y69 HydrophobicContact CD-CD1 4.05Å; K46-Y69 HydrophobicContact CD-CD2 4.28Å; K46-Y69 HydrophobicContact CD-CE1 3.84Å; K46-Y69 HydrophobicContact CD-CE2 4.07Å; K46-Y69 HydrophobicContact CD-CG 4.26Å; K46-Y69 VanDerWaalsContact NZ-CZ 3.33Å; K46-Y69 PolarHBondContact NZ-OH 2.94Å
47E98.1Very high97.2Very high151 Ų15143.2 Ų43.271%0.70621%0.208SC*.THydrogen-bonded Turntrans-89-6.3-179-54.172.1-155.700113K45K45-E47 PolarHBondContact O-N 3.35Å
48D98.6Very high97.2Very high16 Ų1640.5 Ų40.59%0.08620%0.198CC..  trans-61.7137.4179.7-75.2-15.3000110.5M44 K45 I50 D113 V114M44-D48 WeakPolarHBondContact CA-OD2 3.23Å; K45-D48 PolarHBondContact N-OD2 3.08Å; K45-D48 WeakPolarHBondContact O-CB 3.41Å; K45-D48 PolarHBondContact O-N 3.39Å; D48-I50 HydrophobicContact CB-CG1 4.25Å; D48-D113 HydrophobicContact CB-CB 3.85Å; D48-V114 HydrophobicContact CB-CG2 4.22Å
49S98.8Very high97.3Very high25 Ų2536.6 Ų36.618%0.17518%0.181CC..  trans-77.5118.3165.854.30000109.7S111 D113 V114 K154S49-S111 PolarHBondContact OG-O 2.88Å; S49-D113 WeakPolarHBondContact CB-OD2 3.46Å; S49-D113 PolarHBondContact N-OD2 3.08Å; S49-D113 PolarHBondContact O-N 2.98Å; S49-D113 PolarHBondContact OG-N 3.43Å; S49-D113 VanDerWaalsContact OG-N 3.14Å; S49-D113 PolarHBondContact OG-OD2 3.07Å; S49-V114 PolarHBondContact O-N 3.37Å; S49-V114 VanDerWaalsContact O-N 3.09Å; S49-K154 PolarHBondContact OG-NZ 2.84Å; S49-K154 VanDerWaalsContact OG-NZ 3.14Å
50I98.9Very high97.3Very high0 Ų036.4 Ų36.40%018%0.18CC..EExtended strand (participates in β ladder)trans-116131-168.8-60.2156.8000109.9M44 D48 I52 M64 Y69 A71 I72 T73 V114M44-I50 HydrophobicContact CE-CD1 3.31Å; M44-I50 HydrophobicContact CE-CG1 3.5Å; M44-I50 HydrophobicContact CE-CG2 4.18Å; D48-I50 HydrophobicContact CB-CG1 4.25Å; I50-I52 HydrophobicContact CG2-CG1 4.09Å; I50-M64 HydrophobicContact CD1-CE 4.04Å; I50-M64 HydrophobicContact CG2-CE 4.34Å; I50-Y69 HydrophobicContact CD1-CD1 3.71Å; I50-Y69 HydrophobicContact CD1-CG 4.08Å; I50-A71 PolarHBondContact N-O 2.9Å; I50-I72 HydrophobicContact CB-CG1 4.45Å; I50-I72 HydrophobicContact CD1-CG1 4.32Å; I50-I72 CarbonylContact O-C 3.59Å; I50-T73 PolarHBondContact O-N 2.64Å; I50-V114 CarbonylContact C-O 3.58Å; I50-V114 VanDerWaalsContact CA-O 3.28Å; I50-V114 WeakPolarHBondContact CA-O 3.34Å; I50-V114 HydrophobicContact CG1-CB 4.26Å
51L98.9Very high97.3Very high0 Ų036.5 Ų36.50%018%0.182CC..EExtended strand (participates in β ladder)trans-109.6122.5167.9176.561.6000109.7L53 T73 I75 L105 F107 F112 V114 I115 L116L51-L53 HydrophobicContact CD1-CD2 4.36Å; L51-L53 HydrophobicContact CD2-CD2 3.6Å; L51-L53 HydrophobicContact CG-CD2 3.68Å; L51-T73 CarbonylContact C-O 3.51Å; L51-T73 VanDerWaalsContact CA-O 3.32Å; L51-T73 WeakPolarHBondContact CA-O 3.39Å; L51-T73 HydrophobicContact CD1-CG2 3.82Å; L51-I75 HydrophobicContact CD1-CG1 4.31Å; L51-I75 HydrophobicContact CD1-CG2 3.89Å; L51-L105 HydrophobicContact CD2-CD1 4.1Å; L51-L105 HydrophobicContact CD2-CD2 4.48Å; L51-F107 HydrophobicContact CD1-CE2 3.93Å; L51-F107 HydrophobicContact CD1-CZ 4.27Å; L51-F107 HydrophobicContact CD2-CD2 4.24Å; L51-F107 HydrophobicContact CD2-CE2 4.08Å; L51-F112 HydrophobicContact CB-CD1 3.7Å; L51-F112 HydrophobicContact CB-CD2 4Å; L51-F112 HydrophobicContact CB-CE1 3.78Å; L51-F112 HydrophobicContact CB-CE2 4.08Å; L51-F112 HydrophobicContact CB-CG 3.81Å; L51-F112 HydrophobicContact CB-CZ 3.97Å; L51-F112 HydrophobicContact CD1-CZ 4.22Å; L51-F112 HydrophobicContact CD2-CD2 4.02Å; L51-F112 HydrophobicContact CD2-CE2 3.8Å; L51-F112 HydrophobicContact CD2-CZ 4.25Å; L51-F112 HydrophobicContact CG-CE2 4.37Å; L51-F112 HydrophobicContact CG-CZ 4.38Å; L51-V114 PolarHBondContact N-O 3.47Å; L51-I115 HydrophobicContact CB-CG1 4.12Å; L51-I115 HydrophobicContact CB-CG2 4.34Å; L51-I115 HydrophobicContact CD2-CD1 4.25Å; L51-I115 HydrophobicContact CD2-CG1 4.38Å; L51-I115 HydrophobicContact CD2-CG2 4.28Å; L51-I115 HydrophobicContact CG-CG2 4.36Å; L51-I115 CarbonylContact O-C 3.55Å; L51-I115 WeakPolarHBondContact O-CA 3.45Å; L51-L116 PolarHBondContact O-N 3.15Å
52I98.8Very high97.4Very high5 Ų532.7 Ų32.73%0.02617%0.167CC..EExtended strand (participates in β ladder)trans-102116.5172.6-56.7-178.8000108.5I50 C55 M64 I72 T73 I75 L116I50-I52 HydrophobicContact CG2-CG1 4.09Å; I52-C55 HydrophobicContact CG2-CB 4.04Å; I52-M64 HydrophobicContact CD1-SD 4.16Å; I52-I72 HydrophobicContact CD1-CG2 3.71Å; I52-I72 HydrophobicContact CG1-CG2 4.06Å; I52-T73 PolarHBondContact N-O 3.23Å; I52-I75 PolarHBondContact O-N 2.87Å; I52-L116 CarbonylContact C-O 3.53Å; I52-L116 WeakPolarHBondContact CA-O 3.3Å; I52-L116 HydrophobicContact CG2-CD2 4.28Å
53L98.8Very high97.5Very high3 Ų328.1 Ų28.12%0.01615%0.15CC..EExtended strand (participates in β ladder)trans-88.4144.5178.6-49.2178.1000110.6L51 C55 I75 V102 L105 I115 L116 E117 T120 I149L51-L53 HydrophobicContact CD1-CD2 4.36Å; L51-L53 HydrophobicContact CD2-CD2 3.6Å; L51-L53 HydrophobicContact CG-CD2 3.68Å; L53-C55 VanDerWaalsContact C-N 3.27Å; L53-C55 PolarHBondContact O-N 2.89Å; L53-I75 HydrophobicContact CD2-CD1 3.64Å; L53-I75 HydrophobicContact CD2-CG1 3.94Å; L53-V102 HydrophobicContact CB-CG1 4.05Å; L53-V102 HydrophobicContact CD2-CG1 4.48Å; L53-L105 HydrophobicContact CD2-CD1 4.48Å; L53-L105 HydrophobicContact CD2-CD2 4.14Å; L53-I115 HydrophobicContact CD1-CG2 3.66Å; L53-I115 HydrophobicContact CD2-CG2 4.03Å; L53-I115 HydrophobicContact CG-CG2 3.73Å; L53-L116 PolarHBondContact N-O 2.7Å; L53-E117 HydrophobicContact CB-CB 4.01Å; L53-E117 HydrophobicContact CD1-CB 4.27Å; L53-T120 PolarHBondContact O-OG1 3.31Å; L53-T120 VanDerWaalsContact O-OG1 3.13Å; L53-I149 HydrophobicContact CD1-CD1 3.52Å; L53-I149 HydrophobicContact CD1-CG1 3.73Å
54G98.1Very high97.7Very high22 Ų2227.7 Ų27.723%0.22715%0.148CC..SBendtrans49.550.1178.800000111.9G56 I75G54-G56 PolarHBondContact O-N 2.79Å; G54-G56 VanDerWaalsContact O-N 3.16Å; G54-I75 WeakPolarHBondContact CA-O 3.32Å; G54-I75 PolarHBondContact N-O 3.08Å
55C97.6Very high97.8Very high9 Ų929 Ų296%0.06115%0.152CC..  trans-62.5-26-167.866.60000112.9I52 L53 S58 N74 I75 D76 W97I52-C55 HydrophobicContact CG2-CB 4.04Å; L53-C55 VanDerWaalsContact C-N 3.27Å; L53-C55 PolarHBondContact O-N 2.89Å; C55-S58 WeakPolarHBondContact O-CB 3.27Å; C55-S58 PolarHBondContact O-N 3.44Å; C55-N74 HydrophobicContact CB-CB 3.99Å; C55-I75 PolarHBondContact N-O 3.11Å; C55-D76 PolarHBondContact N-OD2 3.44Å; C55-W97 HydrophobicContact CB-CZ3 4.33Å
56G96.3Very high97.8Very high6 Ų625.7 Ų25.76%0.06216%0.158CC..THydrogen-bonded Turntrans50.4-152.9-175.100000113Y21 G54 S58 D76 C81 M85Y21-G56 VanDerWaalsContact OH-CA 3.26Å; Y21-G56 WeakPolarHBondContact OH-CA 3.44Å; G54-G56 PolarHBondContact O-N 2.79Å; G54-G56 VanDerWaalsContact O-N 3.16Å; G56-S58 VanDerWaalsContact C-N 3.26Å; G56-D76 WeakPolarHBondContact CA-OD2 3.49Å; G56-D76 PolarHBondContact N-OD2 2.82Å; G56-C81 WeakPolarHBondContact CA-SG 3.38Å; G56-C81 PolarHBondContact O-SG 3.48Å; G56-M85 WeakPolarHBondContact O-CG 3.41Å
57N94.1Very high97.8Very high10 Ų1023.6 Ų23.65%0.05315%0.154CC..THydrogen-bonded Turntrans-90.720.1171.664.1-10.1000112.7Y21 E24 H26 M85Y21-N57 HydrophobicContact CD1-CB 3.9Å; Y21-N57 HydrophobicContact CE1-CB 4.05Å; E24-N57 PolarHBondContact O-ND2 3.33Å; E24-N57 PolarHBondContact OE2-ND2 2.89Å; H26-N57 WeakPolarHBondContact CA-O 3.19Å; H26-N57 PolarHBondContact ND1-O 2.77Å; N57-M85 HydrophobicContact CB-SD 4.37Å
58S96.7Very high97.8Very high16 Ų1617.4 Ų17.411%0.11213%0.131CC..  trans-64.1144.1177.1169.80000111.1Y27 D28 C55 G56 L60 M85Y27-S58 WeakPolarHBondContact O-CA 3.39Å; D28-S58 WeakPolarHBondContact OD1-CB 3.42Å; D28-S58 PolarHBondContact OD1-OG 3.06Å; C55-S58 WeakPolarHBondContact O-CB 3.27Å; C55-S58 PolarHBondContact O-N 3.44Å; G56-S58 VanDerWaalsContact C-N 3.26Å; S58-L60 PolarHBondContact O-N 3.09Å; S58-L60 WeakPolarHBondContact OG-CB 3.27Å; S58-L60 PolarHBondContact OG-N 2.87Å; S58-M85 WeakPolarHBondContact O-CE 3.39Å
59S96.3Very high97.8Very high13 Ų1316.8 Ų16.89%0.09113%0.127CC..SBendtrans-81.2-5173.2620000111.9H26 D28 G61 G62 D63H26-S59 WeakPolarHBondContact CE1-CB 3.17Å; H26-S59 PolarHBondContact CE1-N 3.43Å; H26-S59 PolarHBondContact CE1-OG 2.95Å; H26-S59 PolarHBondContact ND1-N 2.98Å; D28-S59 PolarHBondContact OD2-OG 2.91Å; D28-S59 VanDerWaalsContact OD2-OG 3.13Å; S59-G61 VanDerWaalsContact C-N 3.32Å; S59-G61 PolarHBondContact O-N 2.98Å; S59-G62 CarbonylContact O-C 3.59Å; S59-G62 WeakPolarHBondContact O-CA 3.46Å; S59-G62 PolarHBondContact O-N 3.26Å; S59-D63 WeakPolarHBondContact CB-OD2 3.1Å; S59-D63 PolarHBondContact O-N 3.15Å; S59-D63 PolarHBondContact OG-OD2 2.77Å
60L97.3Very high97.7Very high4 Ų420.1 Ų20.12%0.02114%0.14CC..Hα-helixtrans-47.8-51.3-174.4175.759.7000112.7F33 F36 S58 G62 D63 M64 L116 K118F33-L60 HydrophobicContact CB-CD1 3.8Å; F33-L60 HydrophobicContact CD2-CD1 3.61Å; F33-L60 HydrophobicContact CG-CD1 4.05Å; F36-L60 HydrophobicContact CE2-CD1 3.77Å; F36-L60 HydrophobicContact CZ-CD1 3.84Å; F36-L60 HydrophobicContact CZ-CD2 4.44Å; S58-L60 PolarHBondContact O-N 3.09Å; S58-L60 WeakPolarHBondContact OG-CB 3.27Å; S58-L60 PolarHBondContact OG-N 2.87Å; L60-G62 VanDerWaalsContact C-N 3.35Å; L60-G62 PolarHBondContact O-N 3.31Å; L60-D63 PolarHBondContact O-N 3.11Å; L60-M64 HydrophobicContact CD1-CG 3.95Å; L60-M64 HydrophobicContact CD1-SD 3.7Å; L60-M64 HydrophobicContact CG-SD 3.9Å; L60-M64 WeakPolarHBondContact O-CB 3.38Å; L60-M64 WeakPolarHBondContact O-CG 3.22Å; L60-M64 PolarHBondContact O-N 3.4Å; L60-L116 HydrophobicContact CD2-CD1 4.36Å; L60-L116 HydrophobicContact CD2-CD2 3.41Å; L60-L116 VanDerWaalsContact CD2-CD2 3.41Å; L60-K118 HydrophobicContact CD2-CD 4.45Å
61G97.2Very high97.7Very high3 Ų322.2 Ų22.23%0.03116%0.157CC..Hα-helixtrans-61-42177.900000112.8S59 Y65 I72S59-G61 VanDerWaalsContact C-N 3.32Å; S59-G61 PolarHBondContact O-N 2.98Å; G61-Y65 WeakPolarHBondContact O-CB 3.16Å; G61-Y65 PolarHBondContact O-N 3Å; G61-I72 WeakPolarHBondContact O-CD1 3.24Å
62G97.6Very high97.7Very high11 Ų1122.2 Ų22.211%0.11316%0.157CC..Hα-helixtrans-68-39.1176.500000113.8S59 L60 Y65 G66S59-G62 CarbonylContact O-C 3.59Å; S59-G62 WeakPolarHBondContact O-CA 3.46Å; S59-G62 PolarHBondContact O-N 3.26Å; L60-G62 VanDerWaalsContact C-N 3.35Å; L60-G62 PolarHBondContact O-N 3.31Å; G62-Y65 WeakPolarHBondContact O-CB 3.46Å; G62-Y65 PolarHBondContact O-N 3.33Å; G62-G66 PolarHBondContact O-N 3.39Å
63D98.1Very high97.7Very high64 Ų6423 Ų2334%0.34216%0.163SC..Hα-helixtrans-71.4-39179.1-65.2-24.6000110.9F33 S59 L60 Y65 G66 A67F33-D63 HydrophobicContact CB-CB 3.76Å; F33-D63 HydrophobicContact CD1-CB 3.81Å; F33-D63 HydrophobicContact CG-CB 4.08Å; S59-D63 WeakPolarHBondContact CB-OD2 3.1Å; S59-D63 PolarHBondContact O-N 3.15Å; S59-D63 PolarHBondContact OG-OD2 2.77Å; L60-D63 PolarHBondContact O-N 3.11Å; D63-Y65 VanDerWaalsContact C-N 3.33Å; D63-G66 PolarHBondContact O-N 3.37Å; D63-A67 WeakPolarHBondContact O-CB 3.33Å; D63-A67 PolarHBondContact O-N 3.21Å
64M98.3Very high97.7Very high0 Ų023 Ų230%016%0.162CC..Hα-helixtrans-61.6-42.7169.7-73176.770.400110.9F33 M44 I50 I52 L60 G66 A67 G68 Y69 I72F33-M64 HydrophobicContact CD2-CG 3.77Å; F33-M64 HydrophobicContact CE1-CG 4.43Å; F33-M64 HydrophobicContact CE2-CG 3.56Å; F33-M64 HydrophobicContact CE2-SD 4.5Å; F33-M64 HydrophobicContact CG-CG 4.3Å; F33-M64 HydrophobicContact CZ-CG 3.92Å; M44-M64 HydrophobicContact CE-CE 3.54Å; M44-M64 HydrophobicContact SD-CE 4.12Å; I50-M64 HydrophobicContact CD1-CE 4.04Å; I50-M64 HydrophobicContact CG2-CE 4.34Å; I52-M64 HydrophobicContact CD1-SD 4.16Å; L60-M64 HydrophobicContact CD1-CG 3.95Å; L60-M64 HydrophobicContact CD1-SD 3.7Å; L60-M64 HydrophobicContact CG-SD 3.9Å; L60-M64 WeakPolarHBondContact O-CB 3.38Å; L60-M64 WeakPolarHBondContact O-CG 3.22Å; L60-M64 PolarHBondContact O-N 3.4Å; M64-G66 PolarHBondContact O-N 3.48Å; M64-A67 CarbonylContact O-C 3.55Å; M64-A67 WeakPolarHBondContact O-CA 3.49Å; M64-A67 WeakPolarHBondContact O-CB 3.26Å; M64-A67 PolarHBondContact O-N 2.95Å; M64-G68 PolarHBondContact O-N 3.4Å; M64-Y69 HydrophobicContact CB-CD2 4.08Å; M64-Y69 HydrophobicContact CE-CD2 4.46Å; M64-Y69 HydrophobicContact CE-CG 4.46Å; M64-Y69 WeakPolarHBondContact O-CD2 3.48Å; M64-Y69 PolarHBondContact O-N 2.87Å; M64-Y69 VanDerWaalsContact O-N 3.1Å; M64-I72 HydrophobicContact CB-CD1 3.85Å
65Y98.5Very high97.8Very high39 Ų3921.9 Ų21.915%0.15315%0.151CC..Hα-helixtrans-58.7-48.3174.5-168.7-81.6000111.8G61 G62 D63 A67 G68 Y69 H70 C92 P93 M95G61-Y65 WeakPolarHBondContact O-CB 3.16Å; G61-Y65 PolarHBondContact O-N 3Å; G62-Y65 WeakPolarHBondContact O-CB 3.46Å; G62-Y65 PolarHBondContact O-N 3.33Å; D63-Y65 VanDerWaalsContact C-N 3.33Å; Y65-A67 PolarHBondContact O-N 2.85Å; Y65-G68 PolarHBondContact O-N 2.92Å; Y65-Y69 WeakPolarHBondContact CA-O 3.28Å; Y65-H70 AromaticContact CD2-CD2 3.9Å; Y65-H70 AromaticContact CE1-CD2 3.83Å; Y65-H70 HydrophobicContact CE2-CB 4.02Å; Y65-H70 AromaticContact CE2-CD2 3.61Å; Y65-H70 AromaticContact CZ-CD2 3.54Å; Y65-C92 HydrophobicContact CD1-CB 4.16Å; Y65-C92 HydrophobicContact CD2-CB 4.06Å; Y65-C92 HydrophobicContact CE1-CB 3.92Å; Y65-C92 HydrophobicContact CE2-CB 3.79Å; Y65-C92 HydrophobicContact CG-CB 4.24Å; Y65-P93 WeakPolarHBondContact CE2-O 3.31Å; Y65-P93 WeakPolarHBondContact OH-CD 3.48Å; Y65-P93 WeakPolarHBondContact OH-CG 3.46Å; Y65-P93 PolarHBondContact OH-O 2.97Å; Y65-P93 VanDerWaalsContact OH-O 3.08Å; Y65-M95 HydrophobicContact CD2-CB 4.02Å; Y65-M95 HydrophobicContact CD2-SD 4.43Å; Y65-M95 HydrophobicContact CE2-CB 4.24Å
66G98.1Very high97.8Very high71 Ų7121.8 Ų21.873%0.73215%0.15SC*.Hα-helixtrans-60.7-24.6174.300000113.9G62 D63 M64 G68G62-G66 PolarHBondContact O-N 3.39Å; D63-G66 PolarHBondContact O-N 3.37Å; M64-G66 PolarHBondContact O-N 3.48Å; G66-G68 VanDerWaalsContact C-N 3.32Å
67A97.9Very high97.8Very high27 Ų2725 Ų2522%0.22316%0.161CC..THydrogen-bonded Turntrans-87.46.9174.100000114.2F33 K46 D63 M64 Y65 Y69F33-A67 HydrophobicContact CE1-CB 3.78Å; F33-A67 HydrophobicContact CZ-CB 4.26Å; K46-A67 WeakPolarHBondContact CE-O 3.16Å; K46-A67 PolarHBondContact NZ-O 3.39Å; D63-A67 WeakPolarHBondContact O-CB 3.33Å; D63-A67 PolarHBondContact O-N 3.21Å; M64-A67 CarbonylContact O-C 3.55Å; M64-A67 WeakPolarHBondContact O-CA 3.49Å; M64-A67 WeakPolarHBondContact O-CB 3.26Å; M64-A67 PolarHBondContact O-N 2.95Å; Y65-A67 PolarHBondContact O-N 2.85Å; A67-Y69 HydrophobicContact CB-CD2 4.34Å; A67-Y69 HydrophobicContact CB-CE2 4.44Å
68G98.2Very high97.9Very high22 Ų2224.6 Ų24.623%0.22716%0.158CC..THydrogen-bonded Turntrans96.86.2172.300000115.8M64 Y65 G66 H70M64-G68 PolarHBondContact O-N 3.4Å; Y65-G68 PolarHBondContact O-N 2.92Å; G66-G68 VanDerWaalsContact C-N 3.32Å; G68-H70 PolarHBondContact O-N 2.85Å
69Y98.5Very high97.8Very high3 Ų326.1 Ų26.11%0.01217%0.169CC..  trans-86.1100.6172.4-61.4-83.6000109F33 M44 K45 K46 I50 M64 Y65 A67 I72F33-Y69 HydrophobicContact CZ-CE2 4.39Å; M44-Y69 HydrophobicContact CB-CE1 3.9Å; M44-Y69 HydrophobicContact CE-CD1 4.46Å; M44-Y69 HydrophobicContact CE-CE1 4.35Å; K45-Y69 WeakPolarHBondContact O-CD1 3.48Å; K45-Y69 VanDerWaalsContact O-CE1 3.23Å; K45-Y69 WeakPolarHBondContact O-CE1 3.28Å; K46-Y69 HydrophobicContact CD-CD1 4.05Å; K46-Y69 HydrophobicContact CD-CD2 4.28Å; K46-Y69 HydrophobicContact CD-CE1 3.84Å; K46-Y69 HydrophobicContact CD-CE2 4.07Å; K46-Y69 HydrophobicContact CD-CG 4.26Å; K46-Y69 VanDerWaalsContact NZ-CZ 3.33Å; K46-Y69 PolarHBondContact NZ-OH 2.94Å; I50-Y69 HydrophobicContact CD1-CD1 3.71Å; I50-Y69 HydrophobicContact CD1-CG 4.08Å; M64-Y69 HydrophobicContact CB-CD2 4.08Å; M64-Y69 HydrophobicContact CE-CD2 4.46Å; M64-Y69 HydrophobicContact CE-CG 4.46Å; M64-Y69 WeakPolarHBondContact O-CD2 3.48Å; M64-Y69 PolarHBondContact O-N 2.87Å; M64-Y69 VanDerWaalsContact O-N 3.1Å; Y65-Y69 WeakPolarHBondContact CA-O 3.28Å; A67-Y69 HydrophobicContact CB-CD2 4.34Å; A67-Y69 HydrophobicContact CB-CE2 4.44Å; Y69-I72 WeakPolarHBondContact O-CD1 3.38Å; Y69-I72 WeakPolarHBondContact O-CG1 3.37Å
70H98.4Very high97.8Very high94 Ų9427.1 Ų27.144%0.43518%0.175SC..  trans-99.9-20.6-170.7-58.3138.6000114.6Y65 G68 I72 G94Y65-H70 AromaticContact CD2-CD2 3.9Å; Y65-H70 AromaticContact CE1-CD2 3.83Å; Y65-H70 HydrophobicContact CE2-CB 4.02Å; Y65-H70 AromaticContact CE2-CD2 3.61Å; Y65-H70 AromaticContact CZ-CD2 3.54Å; G68-H70 PolarHBondContact O-N 2.85Å; H70-I72 PolarHBondContact O-N 2.94Å; H70-G94 CarbonylContact O-C 3.49Å; H70-G94 WeakPolarHBondContact O-CA 3.25Å
71A98.6Very high97.7Very high44 Ų4427 Ų2736%0.36417%0.174SC..  trans-91.468.8179.700000111.1I50I50-A71 PolarHBondContact N-O 2.9Å
72I98.8Very high97.7Very high0 Ų027.2 Ų27.20%018%0.175CC..EExtended strand (participates in β ladder)trans-112.5119.5-174.8-56.3177.1000110.4I50 I52 G61 M64 Y69 H70 G94 M95 T96I50-I72 HydrophobicContact CB-CG1 4.45Å; I50-I72 HydrophobicContact CD1-CG1 4.32Å; I50-I72 CarbonylContact O-C 3.59Å; I52-I72 HydrophobicContact CD1-CG2 3.71Å; I52-I72 HydrophobicContact CG1-CG2 4.06Å; G61-I72 WeakPolarHBondContact O-CD1 3.24Å; M64-I72 HydrophobicContact CB-CD1 3.85Å; Y69-I72 WeakPolarHBondContact O-CD1 3.38Å; Y69-I72 WeakPolarHBondContact O-CG1 3.37Å; H70-I72 PolarHBondContact O-N 2.94Å; I72-G94 PolarHBondContact N-O 3.37Å; I72-M95 HydrophobicContact CB-CG 4.09Å; I72-M95 HydrophobicContact CB-SD 4.39Å; I72-M95 HydrophobicContact CG2-CG 4.37Å; I72-M95 HydrophobicContact CG2-SD 4.41Å; I72-M95 CarbonylContact O-C 3.58Å; I72-M95 WeakPolarHBondContact O-CA 3.41Å; I72-T96 PolarHBondContact O-N 2.92Å
73T98.9Very high97.7Very high23 Ų2330.3 Ų30.314%0.14119%0.194CC..EExtended strand (participates in β ladder)trans-101.7126.1168.4-59.20000108.8I50 L51 I52 T96 F107 F112I50-T73 PolarHBondContact O-N 2.64Å; L51-T73 CarbonylContact C-O 3.51Å; L51-T73 VanDerWaalsContact CA-O 3.32Å; L51-T73 WeakPolarHBondContact CA-O 3.39Å; L51-T73 HydrophobicContact CD1-CG2 3.82Å; I52-T73 PolarHBondContact N-O 3.23Å; T73-T96 WeakPolarHBondContact CA-OG1 3.36Å; T73-T96 PolarHBondContact OG1-OG1 3.3Å; T73-F107 HydrophobicContact CG2-CE1 4.13Å; T73-F107 HydrophobicContact CG2-CZ 3.71Å; T73-F112 HydrophobicContact CG2-CZ 4.41Å
74N98.8Very high97.6Very high1 Ų129.6 Ų29.61%0.00520%0.197CC..EExtended strand (participates in β ladder)trans-111137.1178.3-60-90.7000109.8C55 M95 T96 W97 H98C55-N74 HydrophobicContact CB-CB 3.99Å; N74-M95 WeakPolarHBondContact ND2-CG 3.25Å; N74-T96 WeakPolarHBondContact CB-O 3.27Å; N74-T96 PolarHBondContact N-O 2.75Å; N74-T96 PolarHBondContact ND2-O 2.93Å; N74-T96 VanDerWaalsContact ND2-O 3.15Å; N74-W97 HydrophobicContact CB-CD2 3.91Å; N74-W97 HydrophobicContact CB-CE3 3.32Å; N74-W97 HydrophobicContact CB-CH2 4.11Å; N74-W97 HydrophobicContact CB-CZ3 3.43Å; N74-W97 VanDerWaalsContact CB-CZ3 3.43Å; N74-W97 CarbonylContact O-C 3.55Å; N74-W97 WeakPolarHBondContact O-CA 3.43Å; N74-H98 PolarHBondContact O-N 3.13Å
75I98.8Very high97.6Very high0 Ų029.8 Ų29.80%020%0.199CC..EExtended strand (participates in β ladder)trans-130.6151173.171.3165.1000112.7L51 I52 L53 G54 C55 H98 M100 V102 L105 F107L51-I75 HydrophobicContact CD1-CG1 4.31Å; L51-I75 HydrophobicContact CD1-CG2 3.89Å; I52-I75 PolarHBondContact O-N 2.87Å; L53-I75 HydrophobicContact CD2-CD1 3.64Å; L53-I75 HydrophobicContact CD2-CG1 3.94Å; G54-I75 WeakPolarHBondContact CA-O 3.32Å; G54-I75 PolarHBondContact N-O 3.08Å; C55-I75 PolarHBondContact N-O 3.11Å; I75-H98 VanDerWaalsContact CA-O 3.26Å; I75-H98 WeakPolarHBondContact CA-O 3.31Å; I75-H98 HydrophobicContact CG2-CB 4.15Å; I75-M100 HydrophobicContact CB-CB 4.01Å; I75-M100 HydrophobicContact CD1-CB 3.98Å; I75-M100 HydrophobicContact CD1-CG 4.19Å; I75-M100 HydrophobicContact CD1-SD 4.14Å; I75-M100 HydrophobicContact CG2-CB 4.14Å; I75-M100 HydrophobicContact CG2-SD 4.33Å; I75-V102 HydrophobicContact CD1-CG1 4.36Å; I75-L105 HydrophobicContact CD1-CD2 3.4Å; I75-L105 VanDerWaalsContact CD1-CD2 3.4Å; I75-F107 HydrophobicContact CG2-CE2 4.28Å; I75-F107 HydrophobicContact CG2-CZ 4.23Å
76D98.4Very high97.5Very high6 Ų634.5 Ų34.53%0.03222%0.216CC..EExtended strand (participates in β ladder)trans-156.3149.1173.7-159.6-75.8000108.1C55 G56 S78 C81 I82 H98 Q99 M100C55-D76 PolarHBondContact N-OD2 3.44Å; G56-D76 WeakPolarHBondContact CA-OD2 3.49Å; G56-D76 PolarHBondContact N-OD2 2.82Å; D76-S78 PolarHBondContact O-N 3.17Å; D76-S78 VanDerWaalsContact OD1-CB 3.3Å; D76-S78 WeakPolarHBondContact OD1-CB 3.15Å; D76-S78 PolarHBondContact OD1-N 3.5Å; D76-C81 HydrophobicContact CB-CB 4.4Å; D76-I82 HydrophobicContact CB-CD1 3.81Å; D76-I82 HydrophobicContact CB-CG1 4.04Å; D76-H98 PolarHBondContact N-O 2.83Å; D76-Q99 CarbonylContact O-C 3.6Å; D76-Q99 VanDerWaalsContact O-CA 3.25Å; D76-Q99 WeakPolarHBondContact O-CA 3.5Å; D76-M100 CarbonylContact C-O 3.5Å; D76-M100 PolarHBondContact O-N 3.36Å
77Y95.8Very high97.5Very high75 Ų7534.5 Ų34.529%0.29421%0.209SC..SBendtrans-74.5-16177.368.9-10.6000113.2K12 V14 W17 Q99 M100K12-Y77 PolarHBondContact O-OH 3.31Å; V14-Y77 HydrophobicContact CB-CD2 4.46Å; V14-Y77 HydrophobicContact CB-CE1 4.23Å; V14-Y77 HydrophobicContact CB-CE2 4.12Å; V14-Y77 HydrophobicContact CG2-CD1 4.07Å; V14-Y77 HydrophobicContact CG2-CE1 4.06Å; V14-Y77 HydrophobicContact CG2-CG 4.33Å; W17-Y77 AromaticContact CD1-CE1 3.92Å; W17-Y77 AromaticContact CD1-CZ 3.89Å; W17-Y77 HydrophobicContact CG-CE1 4.41Å; W17-Y77 PolarHBondContact NE1-OH 2.82Å; Y77-Q99 WeakPolarHBondContact O-CG 3.28Å; Y77-Q99 PolarHBondContact O-NE2 2.79Å; Y77-M100 PolarHBondContact N-O 3Å
78S96.6Very high97.4Very high0 Ų038.8 Ų38.80%022%0.22CC..  trans-83115.2178.9168.10000110.8D18 D76 V80 C81 I82D18-S78 VanDerWaalsContact OD1-CB 3.27Å; D18-S78 WeakPolarHBondContact OD1-CB 3.1Å; D18-S78 PolarHBondContact OD1-OG 2.83Å; D76-S78 PolarHBondContact O-N 3.17Å; D76-S78 VanDerWaalsContact OD1-CB 3.3Å; D76-S78 WeakPolarHBondContact OD1-CB 3.15Å; D76-S78 PolarHBondContact OD1-N 3.5Å; S78-V80 PolarHBondContact O-N 2.96Å; S78-V80 PolarHBondContact OG-N 3.03Å; S78-C81 WeakPolarHBondContact O-CB 3.49Å; S78-C81 PolarHBondContact O-N 3.14Å; S78-C81 WeakPolarHBondContact OG-CB 3.44Å; S78-C81 PolarHBondContact OG-N 3.1Å; S78-I82 WeakPolarHBondContact O-CG1 3.3Å; S78-I82 PolarHBondContact O-N 3.27Å; S78-I82 VanDerWaalsContact O-N 3.14Å
79S95.4Very high97.4Very high49 Ų4939.4 Ų39.434%0.34322%0.215SC..Hα-helixtrans-64.3-29.3172.350.60000112.8S83S79-S83 WeakPolarHBondContact O-CB 3.32Å; S79-S83 PolarHBondContact O-N 2.81Å; S79-S83 PolarHBondContact O-OG 2.89Å
80V94.9Very high97.3Very high33 Ų3344.4 Ų44.420%0.225%0.251CS..Hα-helixtrans-66.9-48.8178.4178.30000109.6D18 R22 S78 S83 A84D18-V80 HydrophobicContact CB-CB 4.42Å; D18-V80 HydrophobicContact CB-CG2 4Å; R22-V80 HydrophobicContact CG-CG1 4.01Å; S78-V80 PolarHBondContact O-N 2.96Å; S78-V80 PolarHBondContact OG-N 3.03Å; V80-S83 PolarHBondContact O-N 2.5Å; V80-A84 WeakPolarHBondContact O-CB 3.38Å; V80-A84 PolarHBondContact O-N 2.89Å
81C95.4Very high97.3Very high2 Ų243 Ų431%0.01426%0.262CS..Hα-helixtrans-52.7-56.7173.7-178.70000111.6Y21 G56 D76 S78 S83 A84 M85Y21-C81 HydrophobicContact CD2-CB 3.46Å; Y21-C81 VanDerWaalsContact CD2-CB 3.46Å; Y21-C81 HydrophobicContact CE2-CB 3.55Å; Y21-C81 HydrophobicContact CG-CB 4.12Å; G56-C81 WeakPolarHBondContact CA-SG 3.38Å; G56-C81 PolarHBondContact O-SG 3.48Å; D76-C81 HydrophobicContact CB-CB 4.4Å; S78-C81 WeakPolarHBondContact O-CB 3.49Å; S78-C81 PolarHBondContact O-N 3.14Å; S78-C81 WeakPolarHBondContact OG-CB 3.44Å; S78-C81 PolarHBondContact OG-N 3.1Å; C81-S83 VanDerWaalsContact C-N 3.29Å; C81-S83 PolarHBondContact O-N 3.01Å; C81-A84 PolarHBondContact O-N 3.26Å; C81-A84 VanDerWaalsContact O-N 3.16Å; C81-M85 WeakPolarHBondContact O-CB 3.48Å; C81-M85 WeakPolarHBondContact O-CG 3.38Å; C81-M85 PolarHBondContact O-N 3.27Å
82I98.1Very high97.2Very high7 Ų742.1 Ų42.14%0.03625%0.253CS..Hα-helixtrans-60.8-39.4-175.5-68.6-59.2000112D76 S78 R86 W97 H98 Q99D76-I82 HydrophobicContact CB-CD1 3.81Å; D76-I82 HydrophobicContact CB-CG1 4.04Å; S78-I82 WeakPolarHBondContact O-CG1 3.3Å; S78-I82 PolarHBondContact O-N 3.27Å; S78-I82 VanDerWaalsContact O-N 3.14Å; I82-R86 WeakPolarHBondContact O-CB 3.34Å; I82-R86 PolarHBondContact O-N 3.15Å; I82-W97 HydrophobicContact CD1-CB 4.42Å; I82-W97 HydrophobicContact CD1-CE3 4.42Å; I82-W97 HydrophobicContact CG2-CB 4.07Å; I82-H98 WeakPolarHBondContact CD1-O 3.45Å; I82-Q99 HydrophobicContact CG1-CB 4.45Å
83S97.2Very high97.2Very high76 Ų7646.8 Ų46.853%0.53128%0.283SS..Hα-helixtrans-65.9-45.3177.8-59.50000111.7S79 V80 C81 A87S79-S83 WeakPolarHBondContact O-CB 3.32Å; S79-S83 PolarHBondContact O-N 2.81Å; S79-S83 PolarHBondContact O-OG 2.89Å; V80-S83 PolarHBondContact O-N 2.5Å; C81-S83 VanDerWaalsContact C-N 3.29Å; C81-S83 PolarHBondContact O-N 3.01Å; S83-A87 PolarHBondContact O-N 3.45Å; S83-A87 VanDerWaalsContact O-N 3.17Å
84A96.3Very high97.1Very high49 Ų4948 Ų4841%0.40530%0.3SS..Hα-helixtrans-64.5-46.9179.200000111.9V80 C81 A87 R88V80-A84 WeakPolarHBondContact O-CB 3.38Å; V80-A84 PolarHBondContact O-N 2.89Å; C81-A84 PolarHBondContact O-N 3.26Å; C81-A84 VanDerWaalsContact O-N 3.16Å; A84-A87 PolarHBondContact O-N 3.16Å; A84-R88 WeakPolarHBondContact O-CB 3.41Å; A84-R88 PolarHBondContact O-N 2.94Å
85M97.8Very high97.1Very high5 Ų548.6 Ų48.63%0.02530%0.303CS..Hα-helixtrans-68.9-38.8-177.9-65-60.6-82.600112.3G56 N57 S58 C81 A87 R88 Y89 W97G56-M85 WeakPolarHBondContact O-CG 3.41Å; N57-M85 HydrophobicContact CB-SD 4.37Å; S58-M85 WeakPolarHBondContact O-CE 3.39Å; C81-M85 WeakPolarHBondContact O-CB 3.48Å; C81-M85 WeakPolarHBondContact O-CG 3.38Å; C81-M85 PolarHBondContact O-N 3.27Å; M85-A87 VanDerWaalsContact C-N 3.32Å; M85-A87 PolarHBondContact O-N 2.89Å; M85-R88 PolarHBondContact O-N 3.18Å; M85-Y89 HydrophobicContact CE-CD2 4.35Å; M85-Y89 HydrophobicContact CE-CE2 3.69Å; M85-Y89 WeakPolarHBondContact O-CD2 3.42Å; M85-Y89 PolarHBondContact O-N 2.94Å; M85-Y89 HydrophobicContact SD-CE2 4.37Å; M85-W97 HydrophobicContact CB-CD2 3.85Å; M85-W97 HydrophobicContact CB-CE3 3.38Å; M85-W97 HydrophobicContact CB-CH2 3.74Å; M85-W97 HydrophobicContact CB-CZ2 4.11Å; M85-W97 HydrophobicContact CB-CZ3 3.34Å; M85-W97 HydrophobicContact CE-CH2 3.61Å; M85-W97 HydrophobicContact CE-CZ3 3.87Å; M85-W97 HydrophobicContact CG-CE3 4.28Å; M85-W97 HydrophobicContact CG-CH2 4.35Å; M85-W97 HydrophobicContact CG-CZ3 3.89Å
86R97.8Very high97.1Very high138 Ų13851.1 Ų51.152%0.52132%0.319SS..Hα-helixtrans-59.5-42.7172.7-175.4-174.5-68.4172.1-2.4112I82 S90 W97I82-R86 WeakPolarHBondContact O-CB 3.34Å; I82-R86 PolarHBondContact O-N 3.15Å; R86-S90 PolarHBondContact O-N 2.94Å; R86-W97 HydrophobicContact CB-CB 4.07Å; R86-W97 HydrophobicContact CB-CG 4.04Å; R86-W97 PolarHBondContact NH2-O 2.93Å
87A97.2Very high97.1Very high71 Ų7151.2 Ų51.259%0.58732%0.319SS*.Hα-helixtrans-66.3-42.9177.400000111.5S83 A84 M85 Y89 S90S83-A87 PolarHBondContact O-N 3.45Å; S83-A87 VanDerWaalsContact O-N 3.17Å; A84-A87 PolarHBondContact O-N 3.16Å; M85-A87 VanDerWaalsContact C-N 3.32Å; M85-A87 PolarHBondContact O-N 2.89Å; A87-Y89 VanDerWaalsContact C-N 3.3Å; A87-Y89 PolarHBondContact O-N 3.44Å; A87-S90 PolarHBondContact O-N 3.26Å; A87-S90 PolarHBondContact O-OG 3.19Å
88R96.7Very high97.2Very high117 Ų11751 Ų5144%0.44232%0.32SS..Hα-helixtrans-61-38.1179.6-175.7173.2-172.9160.7-0.3113.1Q25 A84 M85Q25-R88 PolarHBondContact O-NH1 3.29Å; A84-R88 WeakPolarHBondContact O-CB 3.41Å; A84-R88 PolarHBondContact O-N 2.94Å; M85-R88 PolarHBondContact O-N 3.18Å
89Y97.2Very high97.3Very high35 Ų3556.6 Ų56.614%0.13735%0.346CS..THydrogen-bonded Turntrans-111.329.3-175.9-62.9-79000113.5M85 A87 G91 C92 M95 W97M85-Y89 HydrophobicContact CE-CD2 4.35Å; M85-Y89 HydrophobicContact CE-CE2 3.69Å; M85-Y89 WeakPolarHBondContact O-CD2 3.42Å; M85-Y89 PolarHBondContact O-N 2.94Å; M85-Y89 HydrophobicContact SD-CE2 4.37Å; A87-Y89 VanDerWaalsContact C-N 3.3Å; A87-Y89 PolarHBondContact O-N 3.44Å; Y89-G91 PolarHBondContact O-N 3.04Å; Y89-C92 WeakPolarHBondContact O-CB 3.37Å; Y89-C92 PolarHBondContact O-N 2.9Å; Y89-C92 VanDerWaalsContact O-N 3.08Å; Y89-M95 HydrophobicContact CD1-CE 3.6Å; Y89-M95 HydrophobicContact CD2-CE 4.05Å; Y89-M95 HydrophobicContact CE1-CE 4.43Å; Y89-M95 HydrophobicContact CG-CE 3.36Å; Y89-W97 AromaticContact CD2-CH2 3.99Å; Y89-W97 HydrophobicContact CD2-CH2 3.99Å; Y89-W97 AromaticContact CD2-CZ2 3.44Å; Y89-W97 HydrophobicContact CD2-CZ2 3.44Å; Y89-W97 VanDerWaalsContact CD2-CZ2 3.44Å; Y89-W97 HydrophobicContact CE2-CH2 4.27Å; Y89-W97 HydrophobicContact CE2-CZ2 4.15Å; Y89-W97 HydrophobicContact CG-CZ2 4.01Å
90S96.9Very high97.4Very high108 Ų10855.4 Ų55.476%0.75534%0.335SS*.THydrogen-bonded Turntrans-61.9-18.4-179.366.70000114R86 A87R86-S90 PolarHBondContact O-N 2.94Å; A87-S90 PolarHBondContact O-N 3.26Å; A87-S90 PolarHBondContact O-OG 3.19Å
91G97.3Very high97.5Very high65 Ų6555.9 Ų55.967%0.6734%0.337SS*.THydrogen-bonded Turntrans-907.5176.800000115.3Y89 P93Y89-G91 PolarHBondContact O-N 3.04Å; G91-P93 WeakPolarHBondContact O-CD 3.4Å
92C98.1Very high97.7Very high25 Ų2556.4 Ų56.417%0.16934%0.34CS..  trans-106.883.7-176.5-65.30000111.2Y65 Y89 G94 M95Y65-C92 HydrophobicContact CD1-CB 4.16Å; Y65-C92 HydrophobicContact CD2-CB 4.06Å; Y65-C92 HydrophobicContact CE1-CB 3.92Å; Y65-C92 HydrophobicContact CE2-CB 3.79Å; Y65-C92 HydrophobicContact CG-CB 4.24Å; Y89-C92 WeakPolarHBondContact O-CB 3.37Å; Y89-C92 PolarHBondContact O-N 2.9Å; Y89-C92 VanDerWaalsContact O-N 3.08Å; C92-G94 PolarHBondContact O-N 2.99Å; C92-M95 HydrophobicContact CB-CB 4.01Å; C92-M95 HydrophobicContact CB-CE 3.75Å; C92-M95 WeakPolarHBondContact O-CB 3.47Å; C92-M95 PolarHBondContact O-N 3.49Å; C92-M95 VanDerWaalsContact O-N 3.1Å
93P97.8Very high97.6Very high98 Ų9860.1 Ų60.164%0.63635%0.354SS*.THydrogen-bonded Turntrans-59.2137.5178.625.3-35.9000112Y65 G91 M95Y65-P93 WeakPolarHBondContact CE2-O 3.31Å; Y65-P93 WeakPolarHBondContact OH-CD 3.48Å; Y65-P93 WeakPolarHBondContact OH-CG 3.46Å; Y65-P93 PolarHBondContact OH-O 2.97Å; Y65-P93 VanDerWaalsContact OH-O 3.08Å; G91-P93 WeakPolarHBondContact O-CD 3.4Å; P93-M95 VanDerWaalsContact C-N 3.25Å; P93-M95 PolarHBondContact O-N 3.31Å
94G97.4Very high97.6Very high49 Ų4963.1 Ų63.151%0.50536%0.359SS..THydrogen-bonded Turntrans86.7-12.1-175.200000114.1H70 I72 C92H70-G94 CarbonylContact O-C 3.49Å; H70-G94 WeakPolarHBondContact O-CA 3.25Å; I72-G94 PolarHBondContact N-O 3.37Å; C92-G94 PolarHBondContact O-N 2.99Å
95M98.6Very high97.7Very high13 Ų1360.9 Ų60.96%0.06434%0.341CS..EExtended strand (participates in β ladder)trans-94.3117.3170.8-167.6162.665.100111.6Y65 I72 N74 Y89 C92 P93 W97Y65-M95 HydrophobicContact CD2-CB 4.02Å; Y65-M95 HydrophobicContact CD2-SD 4.43Å; Y65-M95 HydrophobicContact CE2-CB 4.24Å; I72-M95 HydrophobicContact CB-CG 4.09Å; I72-M95 HydrophobicContact CB-SD 4.39Å; I72-M95 HydrophobicContact CG2-CG 4.37Å; I72-M95 HydrophobicContact CG2-SD 4.41Å; I72-M95 CarbonylContact O-C 3.58Å; I72-M95 WeakPolarHBondContact O-CA 3.41Å; N74-M95 WeakPolarHBondContact ND2-CG 3.25Å; Y89-M95 HydrophobicContact CD1-CE 3.6Å; Y89-M95 HydrophobicContact CD2-CE 4.05Å; Y89-M95 HydrophobicContact CE1-CE 4.43Å; Y89-M95 HydrophobicContact CG-CE 3.36Å; C92-M95 HydrophobicContact CB-CB 4.01Å; C92-M95 HydrophobicContact CB-CE 3.75Å; C92-M95 WeakPolarHBondContact O-CB 3.47Å; C92-M95 PolarHBondContact O-N 3.49Å; C92-M95 VanDerWaalsContact O-N 3.1Å; P93-M95 VanDerWaalsContact C-N 3.25Å; P93-M95 PolarHBondContact O-N 3.31Å; M95-W97 HydrophobicContact CE-CZ2 3.63Å; M95-W97 HydrophobicContact CG-CZ2 4.24Å; M95-W97 HydrophobicContact SD-CZ2 3.9Å
96T98.6Very high97.7Very high53 Ų5365.6 Ų65.633%0.32537%0.374SS..EExtended strand (participates in β ladder)trans-116.8161.8-177.363.60000112.1I72 T73 N74 H98I72-T96 PolarHBondContact O-N 2.92Å; T73-T96 WeakPolarHBondContact CA-OG1 3.36Å; T73-T96 PolarHBondContact OG1-OG1 3.3Å; N74-T96 WeakPolarHBondContact CB-O 3.27Å; N74-T96 PolarHBondContact N-O 2.75Å; N74-T96 PolarHBondContact ND2-O 2.93Å; N74-T96 VanDerWaalsContact ND2-O 3.15Å; T96-H98 WeakPolarHBondContact CB-NE2 3.34Å; T96-H98 PolarHBondContact OG1-NE2 3.1Å
97W98.6Very high97.8Very high8 Ų861 Ų613%0.0336%0.358CS..EExtended strand (participates in β ladder)trans-141.6122.6-172.8-56.886.1000109.4C55 N74 I82 M85 R86 Y89 M95C55-W97 HydrophobicContact CB-CZ3 4.33Å; N74-W97 HydrophobicContact CB-CD2 3.91Å; N74-W97 HydrophobicContact CB-CE3 3.32Å; N74-W97 HydrophobicContact CB-CH2 4.11Å; N74-W97 HydrophobicContact CB-CZ3 3.43Å; N74-W97 VanDerWaalsContact CB-CZ3 3.43Å; N74-W97 CarbonylContact O-C 3.55Å; N74-W97 WeakPolarHBondContact O-CA 3.43Å; I82-W97 HydrophobicContact CD1-CB 4.42Å; I82-W97 HydrophobicContact CD1-CE3 4.42Å; I82-W97 HydrophobicContact CG2-CB 4.07Å; M85-W97 HydrophobicContact CB-CD2 3.85Å; M85-W97 HydrophobicContact CB-CE3 3.38Å; M85-W97 HydrophobicContact CB-CH2 3.74Å; M85-W97 HydrophobicContact CB-CZ2 4.11Å; M85-W97 HydrophobicContact CB-CZ3 3.34Å; M85-W97 HydrophobicContact CE-CH2 3.61Å; M85-W97 HydrophobicContact CE-CZ3 3.87Å; M85-W97 HydrophobicContact CG-CE3 4.28Å; M85-W97 HydrophobicContact CG-CH2 4.35Å; M85-W97 HydrophobicContact CG-CZ3 3.89Å; R86-W97 HydrophobicContact CB-CB 4.07Å; R86-W97 HydrophobicContact CB-CG 4.04Å; R86-W97 PolarHBondContact NH2-O 2.93Å; Y89-W97 AromaticContact CD2-CH2 3.99Å; Y89-W97 HydrophobicContact CD2-CH2 3.99Å; Y89-W97 AromaticContact CD2-CZ2 3.44Å; Y89-W97 HydrophobicContact CD2-CZ2 3.44Å; Y89-W97 VanDerWaalsContact CD2-CZ2 3.44Å; Y89-W97 HydrophobicContact CE2-CH2 4.27Å; Y89-W97 HydrophobicContact CE2-CZ2 4.15Å; Y89-W97 HydrophobicContact CG-CZ2 4.01Å; M95-W97 HydrophobicContact CE-CZ2 3.63Å; M95-W97 HydrophobicContact CG-CZ2 4.24Å; M95-W97 HydrophobicContact SD-CZ2 3.9Å
98H98.4Very high97.8Very high70 Ų7061 Ų6132%0.32436%0.357SS..EExtended strand (participates in β ladder)trans-135.3136.3-177.1-54.2-89.8000111.9N74 I75 D76 I82 T96 M100N74-H98 PolarHBondContact O-N 3.13Å; I75-H98 VanDerWaalsContact CA-O 3.26Å; I75-H98 WeakPolarHBondContact CA-O 3.31Å; I75-H98 HydrophobicContact CG2-CB 4.15Å; D76-H98 PolarHBondContact N-O 2.83Å; I82-H98 WeakPolarHBondContact CD1-O 3.45Å; T96-H98 WeakPolarHBondContact CB-NE2 3.34Å; T96-H98 PolarHBondContact OG1-NE2 3.1Å; H98-M100 HydrophobicContact CB-CE 4.47Å; H98-M100 PolarHBondContact O-N 2.95Å
99Q98.3Very high97.9Very high117 Ų11760.6 Ų60.655%0.54736%0.364SS..EExtended strand (participates in β ladder)trans-73.2121.5169.2-173.6-175.111.700108.7D76 Y77 I82D76-Q99 CarbonylContact O-C 3.6Å; D76-Q99 VanDerWaalsContact O-CA 3.25Å; D76-Q99 WeakPolarHBondContact O-CA 3.5Å; Y77-Q99 WeakPolarHBondContact O-CG 3.28Å; Y77-Q99 PolarHBondContact O-NE2 2.79Å; I82-Q99 HydrophobicContact CG1-CB 4.45Å
100M97.9Very high98Very high24 Ų2461 Ų6112%0.11837%0.374CS..  trans-161.7144.3-175.6-164.8173.8-66.400111.8I75 D76 Y77 H98 L105 S106 F107I75-M100 HydrophobicContact CB-CB 4.01Å; I75-M100 HydrophobicContact CD1-CB 3.98Å; I75-M100 HydrophobicContact CD1-CG 4.19Å; I75-M100 HydrophobicContact CD1-SD 4.14Å; I75-M100 HydrophobicContact CG2-CB 4.14Å; I75-M100 HydrophobicContact CG2-SD 4.33Å; D76-M100 CarbonylContact C-O 3.5Å; D76-M100 PolarHBondContact O-N 3.36Å; Y77-M100 PolarHBondContact N-O 3Å; H98-M100 HydrophobicContact CB-CE 4.47Å; H98-M100 PolarHBondContact O-N 2.95Å; M100-L105 HydrophobicContact SD-CB 4.46Å; M100-L105 HydrophobicContact SD-CD2 3.93Å; M100-S106 PolarHBondContact SD-N 2.76Å; M100-F107 HydrophobicContact CE-CD2 4.48Å; M100-F107 HydrophobicContact CE-CE1 4.46Å; M100-F107 HydrophobicContact CE-CE2 3.8Å; M100-F107 HydrophobicContact CE-CZ 3.79Å; M100-F107 HydrophobicContact SD-CD2 4.11Å; M100-F107 HydrophobicContact SD-CE2 3.55Å; M100-F107 VanDerWaalsContact SD-CE2 3.55Å; M100-F107 HydrophobicContact SD-CZ 4.15Å
101D97.1Very high98.1Very high44 Ų4457.7 Ų57.724%0.23535%0.351CS..  trans-86.9133.6170.2-171.2-49.3000109.4R103 Q104D101-R103 PolarHBondContact O-N 2.93Å; D101-R103 VanDerWaalsContact O-N 3.15Å; D101-R103 WeakPolarHBondContact OD1-CB 3.27Å; D101-R103 WeakPolarHBondContact OD1-CG 3.29Å; D101-R103 IonicContact OD1-CZ 3.43Å; D101-R103 PolarHBondContact OD1-N 3.44Å; D101-R103 IonicContact OD1-NE 2.7Å; D101-R103 PolarHBondContact OD1-NE 2.85Å; D101-R103 IonicContact OD1-NH2 3.42Å; D101-R103 IonicContact OD2-CZ 3.26Å; D101-R103 IonicContact OD2-NE 3.84Å; D101-R103 PolarHBondContact OD2-NE 3.2Å; D101-R103 IonicContact OD2-NH2 2.91Å; D101-R103 PolarHBondContact OD2-NH2 3.24Å; D101-Q104 CarbonylContact O-C 3.46Å; D101-Q104 PolarHBondContact O-N 3.35Å
102V97.8Very high98.2Very high13 Ų1355.2 Ų55.28%0.07932%0.322CS..THydrogen-bonded Turntrans-63.1-19.7-178.2-61.10000113.8L53 I75 Q104 T120 I124 F141 A145L53-V102 HydrophobicContact CB-CG1 4.05Å; L53-V102 HydrophobicContact CD2-CG1 4.48Å; I75-V102 HydrophobicContact CD1-CG1 4.36Å; V102-Q104 VanDerWaalsContact C-N 3.29Å; V102-T120 HydrophobicContact CG1-CG2 4.44Å; V102-I124 HydrophobicContact CG2-CD1 4.12Å; V102-F141 HydrophobicContact CG2-CE1 3.86Å; V102-F141 HydrophobicContact CG2-CZ 4.36Å; V102-A145 HydrophobicContact CG2-CB 4Å
103R97.5Very high98.2Very high85 Ų8556 Ų5632%0.32132%0.324SS..THydrogen-bonded Turntrans-80.1-9.6174.8-60173.2-70.3178.51.3113.4D101 F141 Q144 A145 E148D101-R103 PolarHBondContact O-N 2.93Å; D101-R103 VanDerWaalsContact O-N 3.15Å; D101-R103 WeakPolarHBondContact OD1-CB 3.27Å; D101-R103 WeakPolarHBondContact OD1-CG 3.29Å; D101-R103 IonicContact OD1-CZ 3.43Å; D101-R103 PolarHBondContact OD1-N 3.44Å; D101-R103 IonicContact OD1-NE 2.7Å; D101-R103 PolarHBondContact OD1-NE 2.85Å; D101-R103 IonicContact OD1-NH2 3.42Å; D101-R103 IonicContact OD2-CZ 3.26Å; D101-R103 IonicContact OD2-NE 3.84Å; D101-R103 PolarHBondContact OD2-NE 3.2Å; D101-R103 IonicContact OD2-NH2 2.91Å; D101-R103 PolarHBondContact OD2-NH2 3.24Å; R103-F141 VanDerWaalsContact CD-CE2 3.47Å; R103-F141 VanDerWaalsContact CD-CZ 3.49Å; R103-F141 HydrophobicContact CG-CD1 3.84Å; R103-F141 HydrophobicContact CG-CD2 4.5Å; R103-F141 HydrophobicContact CG-CE1 3.53Å; R103-F141 HydrophobicContact CG-CE2 4.27Å; R103-F141 HydrophobicContact CG-CG 4.29Å; R103-F141 HydrophobicContact CG-CZ 3.77Å; R103-F141 VanDerWaalsContact NE-CE2 3.25Å; R103-Q144 HydrophobicContact CB-CB 4.12Å; R103-Q144 HydrophobicContact CG-CB 4.07Å; R103-A145 HydrophobicContact CG-CB 4.42Å; R103-E148 VanDerWaalsContact O-CG 3.31Å; R103-E148 WeakPolarHBondContact O-CG 3.42Å
104Q97.2Very high98.3Very high138 Ų13851.3 Ų51.365%0.64529%0.294SS*.SBendtrans-14272.8-176.8-64.1-172.65.200110D101 V102 S106D101-Q104 CarbonylContact O-C 3.46Å; D101-Q104 PolarHBondContact O-N 3.35Å; V102-Q104 VanDerWaalsContact C-N 3.29Å; Q104-S106 PolarHBondContact O-N 3.4Å
105L98.3Very high98.3Very high3 Ų349 Ų492%0.01627%0.27CS..  trans-75.2106.3179.8-64.8-174.5000109.7L51 L53 I75 M100 F107 E148 I149 R151 C152L51-L105 HydrophobicContact CD2-CD1 4.1Å; L51-L105 HydrophobicContact CD2-CD2 4.48Å; L53-L105 HydrophobicContact CD2-CD1 4.48Å; L53-L105 HydrophobicContact CD2-CD2 4.14Å; I75-L105 HydrophobicContact CD1-CD2 3.4Å; I75-L105 VanDerWaalsContact CD1-CD2 3.4Å; M100-L105 HydrophobicContact SD-CB 4.46Å; M100-L105 HydrophobicContact SD-CD2 3.93Å; L105-F107 HydrophobicContact CB-CD2 4.14Å; L105-F107 PolarHBondContact O-N 2.88Å; L105-E148 WeakPolarHBondContact CA-OE2 3.41Å; L105-E148 HydrophobicContact CB-CB 4.2Å; L105-E148 HydrophobicContact CD1-CB 3.94Å; L105-E148 HydrophobicContact CG-CB 3.86Å; L105-E148 PolarHBondContact N-OE2 2.79Å; L105-I149 HydrophobicContact CD1-CG1 4.43Å; L105-R151 PolarHBondContact O-NH2 2.84Å; L105-C152 HydrophobicContact CD1-CB 4.29Å
106S97.8Very high98.3Very high103 Ų10348.3 Ų48.372%0.7227%0.267SS*.  trans-77.245.1-178.7-57.80000113M100 Q104M100-S106 PolarHBondContact SD-N 2.76Å; Q104-S106 PolarHBondContact O-N 3.4Å
107F98.5Very high98.3Very high43 Ų4345.8 Ų45.819%0.18925%0.252CS..SBendtrans-118.3155.3176.5-57.2-69.7000110.1L51 T73 I75 M100 L105 F112 R151L51-F107 HydrophobicContact CD1-CE2 3.93Å; L51-F107 HydrophobicContact CD1-CZ 4.27Å; L51-F107 HydrophobicContact CD2-CD2 4.24Å; L51-F107 HydrophobicContact CD2-CE2 4.08Å; T73-F107 HydrophobicContact CG2-CE1 4.13Å; T73-F107 HydrophobicContact CG2-CZ 3.71Å; I75-F107 HydrophobicContact CG2-CE2 4.28Å; I75-F107 HydrophobicContact CG2-CZ 4.23Å; M100-F107 HydrophobicContact CE-CD2 4.48Å; M100-F107 HydrophobicContact CE-CE1 4.46Å; M100-F107 HydrophobicContact CE-CE2 3.8Å; M100-F107 HydrophobicContact CE-CZ 3.79Å; M100-F107 HydrophobicContact SD-CD2 4.11Å; M100-F107 HydrophobicContact SD-CE2 3.55Å; M100-F107 VanDerWaalsContact SD-CE2 3.55Å; M100-F107 HydrophobicContact SD-CZ 4.15Å; L105-F107 HydrophobicContact CB-CD2 4.14Å; L105-F107 PolarHBondContact O-N 2.88Å; F107-F112 HydrophobicContact CB-CE2 3.93Å; F107-F112 HydrophobicContact CD1-CE2 4.04Å; F107-F112 AromaticContact CD1-CZ 3.95Å; F107-F112 HydrophobicContact CD1-CZ 3.95Å; F107-F112 AromaticContact CD2-CE2 3.68Å; F107-F112 HydrophobicContact CD2-CE2 3.68Å; F107-F112 HydrophobicContact CD2-CZ 4.1Å; F107-F112 HydrophobicContact CE1-CE2 4.5Å; F107-F112 HydrophobicContact CE1-CZ 4.05Å; F107-F112 HydrophobicContact CE2-CE2 4.18Å; F107-F112 HydrophobicContact CE2-CZ 4.2Å; F107-F112 AromaticContact CG-CE2 3.61Å; F107-F112 HydrophobicContact CG-CE2 3.61Å; F107-F112 AromaticContact CG-CZ 3.98Å; F107-F112 HydrophobicContact CG-CZ 3.98Å; F107-F112 HydrophobicContact CZ-CZ 4.18Å; F107-R151 PolarHBondContact O-NH1 2.93Å; F107-R151 PolarHBondContact O-NH2 2.91Å
108A98.6Very high98.3Very high69 Ų6946.4 Ų46.457%0.5725%0.254SS*.  trans-67.6158.5175.200000111.1S111A108-S111 VanDerWaalsContact C-OG 3.31Å; A108-S111 PolarHBondContact N-OG 2.79Å; A108-S111 WeakPolarHBondContact O-CB 3.34Å; A108-S111 PolarHBondContact O-OG 2.64Å
109D98.8Very high98.2Very high110 Ų11043.8 Ų43.859%0.58825%0.245SC*.THydrogen-bonded Turntrans-56.6145.5171.6-61.17.2000110S111 R151D109-S111 VanDerWaalsContact C-N 3.29Å; D109-S111 PolarHBondContact O-N 2.93Å; D109-R151 WeakPolarHBondContact CA-O 3.45Å; D109-R151 HydrophobicContact CB-CG 4.28Å; D109-R151 WeakPolarHBondContact OD1-CD 3.42Å; D109-R151 WeakPolarHBondContact OD1-CG 3.42Å; D109-R151 IonicContact OD1-CZ 3.66Å; D109-R151 IonicContact OD1-NE 3.8Å; D109-R151 IonicContact OD1-NH1 2.75Å; D109-R151 PolarHBondContact OD1-NH1 3.49Å
110A98.7Very high98.1Very high43 Ų4339.1 Ų39.136%0.35522%0.224SC..THydrogen-bonded Turntrans52.642.5178.400000114.2R151 C152 K154A110-R151 PolarHBondContact N-O 2.87Å; A110-C152 CarbonylContact C-O 3.5Å; A110-K154 HydrophobicContact CB-CB 4.47Å; A110-K154 HydrophobicContact CB-CG 4.06Å; A110-K154 WeakPolarHBondContact O-CG 3.15Å
111S98.7Very high98Very high39 Ų3938.1 Ų38.127%0.27322%0.219SC..  trans-84.3-30179.3-690000113.8S49 A108 D109 C152 K154S49-S111 PolarHBondContact OG-O 2.88Å; A108-S111 VanDerWaalsContact C-OG 3.31Å; A108-S111 PolarHBondContact N-OG 2.79Å; A108-S111 WeakPolarHBondContact O-CB 3.34Å; A108-S111 PolarHBondContact O-OG 2.64Å; D109-S111 VanDerWaalsContact C-N 3.29Å; D109-S111 PolarHBondContact O-N 2.93Å; S111-C152 PolarHBondContact N-O 3.49Å; S111-K154 WeakPolarHBondContact O-CE 3.1Å
112F98.9Very high97.9Very high12 Ų1236.9 Ų36.95%0.05321%0.213CC..EExtended strand (participates in β ladder)trans-119141.2-170.2-61.8-80.2000112.9L51 T73 F107 I115 C152 K154L51-F112 HydrophobicContact CB-CD1 3.7Å; L51-F112 HydrophobicContact CB-CD2 4Å; L51-F112 HydrophobicContact CB-CE1 3.78Å; L51-F112 HydrophobicContact CB-CE2 4.08Å; L51-F112 HydrophobicContact CB-CG 3.81Å; L51-F112 HydrophobicContact CB-CZ 3.97Å; L51-F112 HydrophobicContact CD1-CZ 4.22Å; L51-F112 HydrophobicContact CD2-CD2 4.02Å; L51-F112 HydrophobicContact CD2-CE2 3.8Å; L51-F112 HydrophobicContact CD2-CZ 4.25Å; L51-F112 HydrophobicContact CG-CE2 4.37Å; L51-F112 HydrophobicContact CG-CZ 4.38Å; T73-F112 HydrophobicContact CG2-CZ 4.41Å; F107-F112 HydrophobicContact CB-CE2 3.93Å; F107-F112 HydrophobicContact CD1-CE2 4.04Å; F107-F112 AromaticContact CD1-CZ 3.95Å; F107-F112 HydrophobicContact CD1-CZ 3.95Å; F107-F112 AromaticContact CD2-CE2 3.68Å; F107-F112 HydrophobicContact CD2-CE2 3.68Å; F107-F112 HydrophobicContact CD2-CZ 4.1Å; F107-F112 HydrophobicContact CE1-CE2 4.5Å; F107-F112 HydrophobicContact CE1-CZ 4.05Å; F107-F112 HydrophobicContact CE2-CE2 4.18Å; F107-F112 HydrophobicContact CE2-CZ 4.2Å; F107-F112 AromaticContact CG-CE2 3.61Å; F107-F112 HydrophobicContact CG-CE2 3.61Å; F107-F112 AromaticContact CG-CZ 3.98Å; F107-F112 HydrophobicContact CG-CZ 3.98Å; F107-F112 HydrophobicContact CZ-CZ 4.18Å; F112-I115 HydrophobicContact CB-CD1 4.49Å; F112-I115 HydrophobicContact CB-CG1 3.97Å; F112-C152 HydrophobicContact CD2-CB 4.24Å; F112-C152 PolarHBondContact N-O 2.94Å; F112-K154 WeakPolarHBondContact O-CG 3.36Å; F112-K154 PolarHBondContact O-N 3.14Å
113D98.9Very high97.6Very high41 Ų4137.2 Ų37.222%0.21922%0.217CC..EExtended strand (participates in β ladder)trans-77.9-37.3170.9-57.3-66.3000110.2D48 S49 K154 G157 R158D48-D113 HydrophobicContact CB-CB 3.85Å; S49-D113 WeakPolarHBondContact CB-OD2 3.46Å; S49-D113 PolarHBondContact N-OD2 3.08Å; S49-D113 PolarHBondContact O-N 2.98Å; S49-D113 PolarHBondContact OG-N 3.43Å; S49-D113 VanDerWaalsContact OG-N 3.14Å; S49-D113 PolarHBondContact OG-OD2 3.07Å; D113-K154 WeakPolarHBondContact OD1-CD 3.19Å; D113-K154 IonicContact OD1-NZ 2.87Å; D113-K154 PolarHBondContact OD1-NZ 3.44Å; D113-K154 IonicContact OD2-NZ 2.73Å; D113-K154 PolarHBondContact OD2-NZ 2.87Å; D113-G157 CarbonylContact O-C 3.5Å; D113-G157 WeakPolarHBondContact O-CA 3.26Å; D113-R158 PolarHBondContact O-N 3.11Å
114V98.9Very high97.2Very high0 Ų034.8 Ų34.80%021%0.21CC..EExtended strand (participates in β ladder)trans-135.6133.8179.8-177.10000110.5M44 D48 S49 I50 L51 R158 V160M44-V114 HydrophobicContact CE-CB 4.06Å; M44-V114 HydrophobicContact CE-CG1 3.79Å; M44-V114 HydrophobicContact CE-CG2 4.19Å; M44-V114 HydrophobicContact CG-CG1 4.19Å; M44-V114 HydrophobicContact CG-CG2 4.03Å; M44-V114 HydrophobicContact SD-CG1 3.99Å; D48-V114 HydrophobicContact CB-CG2 4.22Å; S49-V114 PolarHBondContact O-N 3.37Å; S49-V114 VanDerWaalsContact O-N 3.09Å; I50-V114 CarbonylContact C-O 3.58Å; I50-V114 VanDerWaalsContact CA-O 3.28Å; I50-V114 WeakPolarHBondContact CA-O 3.34Å; I50-V114 HydrophobicContact CG1-CB 4.26Å; L51-V114 PolarHBondContact N-O 3.47Å; V114-R158 CarbonylContact C-O 3.44Å; V114-R158 VanDerWaalsContact CA-O 3.27Å; V114-R158 WeakPolarHBondContact CA-O 3.42Å; V114-V160 HydrophobicContact CG1-CG2 4.24Å
115I98.9Very high96.9Very high0 Ų029.7 Ų29.70%019%0.187CC..EExtended strand (participates in β ladder)trans-115.9133.8167.5-57-176.7000107.1L51 L53 F112 I149 C152 L153 R158 F159 V160L51-I115 HydrophobicContact CB-CG1 4.12Å; L51-I115 HydrophobicContact CB-CG2 4.34Å; L51-I115 HydrophobicContact CD2-CD1 4.25Å; L51-I115 HydrophobicContact CD2-CG1 4.38Å; L51-I115 HydrophobicContact CD2-CG2 4.28Å; L51-I115 HydrophobicContact CG-CG2 4.36Å; L51-I115 CarbonylContact O-C 3.55Å; L51-I115 WeakPolarHBondContact O-CA 3.45Å; L53-I115 HydrophobicContact CD1-CG2 3.66Å; L53-I115 HydrophobicContact CD2-CG2 4.03Å; L53-I115 HydrophobicContact CG-CG2 3.73Å; F112-I115 HydrophobicContact CB-CD1 4.49Å; F112-I115 HydrophobicContact CB-CG1 3.97Å; I115-I149 HydrophobicContact CB-CG2 4.32Å; I115-I149 HydrophobicContact CD1-CB 4.49Å; I115-I149 HydrophobicContact CD1-CG2 4.04Å; I115-I149 WeakPolarHBondContact CD1-O 3.39Å; I115-I149 HydrophobicContact CG2-CG1 4.43Å; I115-I149 HydrophobicContact CG2-CG2 4.2Å; I115-C152 HydrophobicContact CD1-CB 3.77Å; I115-L153 HydrophobicContact CB-CD2 4.32Å; I115-L153 HydrophobicContact CD1-CD2 4.04Å; I115-L153 HydrophobicContact CD1-CG 3.88Å; I115-L153 HydrophobicContact CG1-CD2 3.72Å; I115-L153 HydrophobicContact CG1-CG 4.13Å; I115-R158 PolarHBondContact N-O 3.08Å; I115-F159 HydrophobicContact CB-CD2 4.26Å; I115-F159 HydrophobicContact CG2-CD2 4.18Å; I115-F159 CarbonylContact O-C 3.58Å; I115-F159 WeakPolarHBondContact O-CA 3.29Å; I115-F159 WeakPolarHBondContact O-CD2 3.45Å; I115-V160 PolarHBondContact O-N 3.34Å
116L98.8Very high96.4Very high0 Ų031.2 Ų31.20%020%0.196CC..EExtended strand (participates in β ladder)trans-126.6137.2-177.8-174.7150.9000110.2L40 L51 I52 L53 L60 V160 I162L40-L116 HydrophobicContact CD1-CD1 3.96Å; L40-L116 HydrophobicContact CD2-CD1 4.26Å; L51-L116 PolarHBondContact O-N 3.15Å; I52-L116 CarbonylContact C-O 3.53Å; I52-L116 WeakPolarHBondContact CA-O 3.3Å; I52-L116 HydrophobicContact CG2-CD2 4.28Å; L53-L116 PolarHBondContact N-O 2.7Å; L60-L116 HydrophobicContact CD2-CD1 4.36Å; L60-L116 HydrophobicContact CD2-CD2 3.41Å; L60-L116 VanDerWaalsContact CD2-CD2 3.41Å; L116-V160 CarbonylContact C-O 2.94Å; L116-V160 VanDerWaalsContact CA-O 3.31Å; L116-V160 WeakPolarHBondContact CA-O 3.41Å; L116-V160 HydrophobicContact CG-CB 4.49Å; L116-I162 HydrophobicContact CD1-CD1 4.45Å
117E98.5Very high95.8Very high0 Ų030.6 Ų30.60%018%0.182CC..EExtended strand (participates in β ladder)trans-132.3146.7164.972.383.1-166.200110.5L53 A119 T120 L121 F159 V160 S161 I162L53-E117 HydrophobicContact CB-CB 4.01Å; L53-E117 HydrophobicContact CD1-CB 4.27Å; E117-A119 PolarHBondContact OE2-N 3.31Å; E117-T120 WeakPolarHBondContact OE2-CB 3.39Å; E117-T120 PolarHBondContact OE2-N 3.44Å; E117-L121 HydrophobicContact CG-CD1 4.37Å; E117-L121 HydrophobicContact CG-CG 4.14Å; E117-L121 PolarHBondContact OE2-N 3.09Å; E117-F159 HydrophobicContact CB-CE2 4.26Å; E117-F159 HydrophobicContact CG-CE2 3.59Å; E117-F159 HydrophobicContact CG-CZ 3.62Å; E117-V160 PolarHBondContact N-O 3.33Å; E117-S161 WeakPolarHBondContact OE1-CB 3.41Å; E117-S161 PolarHBondContact OE1-OG 3.43Å; E117-I162 PolarHBondContact O-N 3.09Å
118K98Very high95.2Very high21 Ų2130.4 Ų30.49%0.09118%0.181CC..EExtended strand (participates in β ladder)trans-135.3110.8177.6-178.8161.666.784.40109.5D28 W29 G31 F36 L60 T120 I162D28-K118 IonicContact OD1-NZ 2.62Å; D28-K118 PolarHBondContact OD1-NZ 3.16Å; W29-K118 WeakPolarHBondContact O-CD 3.39Å; W29-K118 PolarHBondContact O-NZ 2.84Å; G31-K118 PolarHBondContact O-NZ 3.24Å; F36-K118 HydrophobicContact CE1-CD 3.84Å; F36-K118 HydrophobicContact CZ-CD 3.74Å; L60-K118 HydrophobicContact CD2-CD 4.45Å; K118-T120 PolarHBondContact O-N 3.23Å; K118-T120 VanDerWaalsContact O-N 3.13Å; K118-I162 WeakPolarHBondContact CA-O 3.49Å; K118-I162 HydrophobicContact CB-CB 4.07Å; K118-I162 HydrophobicContact CD-CB 4.26Å; K118-I162 HydrophobicContact CD-CD1 4.15Å; K118-I162 HydrophobicContact CD-CG2 3.98Å; K118-I162 HydrophobicContact CG-CB 3.92Å; K118-I162 HydrophobicContact CG-CG2 3.93Å
119A96.5Very high94.5Very high14 Ų1437.1 Ų37.112%0.11620%0.198CC..SBendtrans58.910.8-174.800000115.6W29 L30 E117 D122 A123 I162W29-A119 HydrophobicContact CB-CB 3.85Å; W29-A119 HydrophobicContact CG-CB 4.39Å; L30-A119 HydrophobicContact CD1-CB 3.87Å; L30-A119 HydrophobicContact CG-CB 4.21Å; E117-A119 PolarHBondContact OE2-N 3.31Å; A119-D122 WeakPolarHBondContact CA-OD2 3.02Å; A119-D122 HydrophobicContact CB-CB 4.39Å; A119-D122 WeakPolarHBondContact O-CB 3.45Å; A119-D122 PolarHBondContact O-N 3.42Å; A119-A123 PolarHBondContact O-N 3.21Å; A119-A123 VanDerWaalsContact O-N 3.11Å; A119-I162 PolarHBondContact N-O 2.84Å
120T96.4Very high93.7Very high19 Ų1933.4 Ų33.412%0.11718%0.18CC..Hα-helixtrans-73.1-45.9-179.4-49.70000110.1L53 V102 E117 K118 D122 A123 I124L53-T120 PolarHBondContact O-OG1 3.31Å; L53-T120 VanDerWaalsContact O-OG1 3.13Å; V102-T120 HydrophobicContact CG1-CG2 4.44Å; E117-T120 WeakPolarHBondContact OE2-CB 3.39Å; E117-T120 PolarHBondContact OE2-N 3.44Å; K118-T120 PolarHBondContact O-N 3.23Å; K118-T120 VanDerWaalsContact O-N 3.13Å; T120-D122 VanDerWaalsContact C-N 3.25Å; T120-D122 PolarHBondContact O-N 2.74Å; T120-A123 PolarHBondContact O-N 3.31Å; T120-I124 PolarHBondContact O-N 3.38Å
121L95.6Very high92.7Very high4 Ų434.9 Ų34.92%0.02119%0.186CC..Hα-helixtrans-68.7-27.9176-58.4-173.9000111.9E117 I124 M125 I142 L146 F159 Y174E117-L121 HydrophobicContact CG-CD1 4.37Å; E117-L121 HydrophobicContact CG-CG 4.14Å; E117-L121 PolarHBondContact OE2-N 3.09Å; L121-I124 HydrophobicContact CD2-CD1 3.9Å; L121-I124 PolarHBondContact O-N 3.04Å; L121-M125 WeakPolarHBondContact O-CG 3.42Å; L121-M125 PolarHBondContact O-N 3.12Å; L121-M125 VanDerWaalsContact O-N 3.1Å; L121-I142 HydrophobicContact CB-CD1 4.17Å; L121-I142 HydrophobicContact CD2-CD1 3.79Å; L121-I142 HydrophobicContact CG-CD1 4.39Å; L121-L146 HydrophobicContact CD1-CD2 4.43Å; L121-F159 HydrophobicContact CD1-CZ 4.26Å; L121-Y174 HydrophobicContact CD1-CE1 3.8Å
122D94.4Very high92Very high17 Ų1739.9 Ų39.99%0.09120%0.199CC..Hα-helixtrans-63.4-44.3172.4-67.7-51.2000111.8A119 T120 I124 M125 V126 T163 F164 R170A119-D122 WeakPolarHBondContact CA-OD2 3.02Å; A119-D122 HydrophobicContact CB-CB 4.39Å; A119-D122 WeakPolarHBondContact O-CB 3.45Å; A119-D122 PolarHBondContact O-N 3.42Å; T120-D122 VanDerWaalsContact C-N 3.25Å; T120-D122 PolarHBondContact O-N 2.74Å; D122-I124 VanDerWaalsContact C-N 3.29Å; D122-I124 PolarHBondContact O-N 3.38Å; D122-M125 PolarHBondContact O-N 2.78Å; D122-V126 PolarHBondContact O-N 3.41Å; D122-T163 PolarHBondContact OD1-OG1 3.22Å; D122-T163 WeakPolarHBondContact OD2-CA 3.44Å; D122-T163 VanDerWaalsContact OD2-CB 3.27Å; D122-T163 WeakPolarHBondContact OD2-CB 3.42Å; D122-T163 PolarHBondContact OD2-OG1 2.85Å; D122-F164 HydrophobicContact CB-CE1 3.73Å; D122-F164 HydrophobicContact CB-CZ 4.25Å; D122-F164 VanDerWaalsContact CG-CE1 3.45Å; D122-R170 IonicContact OD1-CZ 3.97Å; D122-R170 IonicContact OD1-NH1 2.62Å; D122-R170 IonicContact OD1-NH2 2.83Å; D122-R170 PolarHBondContact OD1-NH2 3.1Å
123A91.1Very high91.3Very high21 Ų2145.9 Ų45.917%0.17423%0.227CC..Hα-helixtrans-62.9-35.9176.900000112.4W17 A119 T120 V126W17-A123 HydrophobicContact CZ2-CB 4.49Å; A119-A123 PolarHBondContact O-N 3.21Å; A119-A123 VanDerWaalsContact O-N 3.11Å; T120-A123 PolarHBondContact O-N 3.31Å; A123-V126 WeakPolarHBondContact O-CB 3.49Å; A123-V126 WeakPolarHBondContact O-CG1 3.4Å
124I90.1Very high90.8Very high33 Ų3346.4 Ų46.417%0.16923%0.232CC..Hα-helixtrans-66.6-39.9175.9-69.9156.9000111.2V102 T120 L121 D122 V126 F141 I142V102-I124 HydrophobicContact CG2-CD1 4.12Å; T120-I124 PolarHBondContact O-N 3.38Å; L121-I124 HydrophobicContact CD2-CD1 3.9Å; L121-I124 PolarHBondContact O-N 3.04Å; D122-I124 VanDerWaalsContact C-N 3.29Å; D122-I124 PolarHBondContact O-N 3.38Å; I124-V126 VanDerWaalsContact C-N 3.28Å; I124-V126 PolarHBondContact O-N 2.98Å; I124-F141 HydrophobicContact CB-CE1 4.46Å; I124-F141 HydrophobicContact CD1-CD1 3.97Å; I124-F141 HydrophobicContact CD1-CE1 3.34Å; I124-F141 HydrophobicContact CD1-CZ 4.01Å; I124-F141 HydrophobicContact CG1-CD1 4.26Å; I124-F141 HydrophobicContact CG1-CE1 3.74Å; I124-F141 HydrophobicContact CG1-CZ 4.02Å; I124-F141 HydrophobicContact CG2-CB 4.31Å; I124-F141 HydrophobicContact CG2-CD1 3.49Å; I124-F141 VanDerWaalsContact CG2-CD1 3.49Å; I124-F141 HydrophobicContact CG2-CD2 4.3Å; I124-F141 HydrophobicContact CG2-CE1 3.86Å; I124-F141 HydrophobicContact CG2-CG 3.77Å; I124-F141 HydrophobicContact CG2-CZ 4.39Å; I124-I142 HydrophobicContact CB-CD1 4.39Å; I124-I142 HydrophobicContact CG2-CD1 3.89Å; I124-I142 HydrophobicContact CG2-CG1 4.42Å
125M91Very high90.5Very high32 Ų3247.9 Ų47.916%0.15824%0.243CC..THydrogen-bonded Turntrans-87.410.7-176.9-65.5-172.573.600114.1L121 D122 E127 E128 V134 I142 L173L121-M125 WeakPolarHBondContact O-CG 3.42Å; L121-M125 PolarHBondContact O-N 3.12Å; L121-M125 VanDerWaalsContact O-N 3.1Å; D122-M125 PolarHBondContact O-N 2.78Å; M125-E127 PolarHBondContact O-N 2.51Å; M125-E127 VanDerWaalsContact O-N 3.1Å; M125-E128 HydrophobicContact CB-CG 4.24Å; M125-E128 HydrophobicContact CE-CG 4.1Å; M125-E128 WeakPolarHBondContact O-CB 3.26Å; M125-E128 WeakPolarHBondContact O-CG 3.2Å; M125-E128 PolarHBondContact O-N 3.01Å; M125-E128 VanDerWaalsContact O-N 3.11Å; M125-V134 HydrophobicContact CE-CG1 4.02Å; M125-V134 HydrophobicContact CE-CG2 3.81Å; M125-I142 HydrophobicContact CG-CD1 4.16Å; M125-I142 HydrophobicContact CG-CG1 4.25Å; M125-I142 HydrophobicContact SD-CD1 4.47Å; M125-I142 HydrophobicContact SD-CG1 4.44Å; M125-L173 HydrophobicContact CE-CD1 3.69Å; M125-L173 HydrophobicContact SD-CD1 3.37Å; M125-L173 WeakPolarHBondContact SD-CD1 3.41Å
126V88.1Confident90.1Very high35 Ų3552.7 Ų52.721%0.21227%0.274CS..THydrogen-bonded Turntrans-65.6-19.6-168.474.10000114.8N8 Y11 K12 D122 A123 I124N8-V126 HydrophobicContact CB-CG2 3.85Å; N8-V126 WeakPolarHBondContact O-CG2 3.16Å; Y11-V126 HydrophobicContact CD2-CG2 3.95Å; K12-V126 HydrophobicContact CB-CG1 4.27Å; D122-V126 PolarHBondContact O-N 3.41Å; A123-V126 WeakPolarHBondContact O-CB 3.49Å; A123-V126 WeakPolarHBondContact O-CG1 3.4Å; I124-V126 VanDerWaalsContact C-N 3.28Å; I124-V126 PolarHBondContact O-N 2.98Å
127E83.9Confident89.7Confident90 Ų9059.3 Ų59.342%0.42131%0.305SS..THydrogen-bonded Turntrans-93.7-0.9179.3-66.4-166.8143.800114.3S9 K12 M125 K129S9-E127 WeakPolarHBondContact CB-OE1 3.4Å; K12-E127 HydrophobicContact CD-CG 3.97Å; K12-E127 WeakPolarHBondContact CD-OE1 3.46Å; K12-E127 WeakPolarHBondContact CD-OE2 3.48Å; K12-E127 VanDerWaalsContact CE-CD 3.47Å; K12-E127 WeakPolarHBondContact CE-OE1 3.38Å; K12-E127 WeakPolarHBondContact CE-OE2 3.34Å; K12-E127 IonicContact NZ-OE1 3.94Å; K12-E127 PolarHBondContact NZ-OE1 2.74Å; K12-E127 IonicContact NZ-OE2 3.94Å; K12-E127 PolarHBondContact NZ-OE2 3.34Å; M125-E127 PolarHBondContact O-N 2.51Å; M125-E127 VanDerWaalsContact O-N 3.1Å; E127-K129 PolarHBondContact O-N 3.13Å
128E87.4Confident89.4Confident39 Ų3960 Ų6018%0.18231%0.309CS..  trans-60.3124.6176-67.9-52.3140.400110.4M125 V134 S135 S138M125-E128 HydrophobicContact CB-CG 4.24Å; M125-E128 HydrophobicContact CE-CG 4.1Å; M125-E128 WeakPolarHBondContact O-CB 3.26Å; M125-E128 WeakPolarHBondContact O-CG 3.2Å; M125-E128 PolarHBondContact O-N 3.01Å; M125-E128 VanDerWaalsContact O-N 3.11Å; E128-V134 WeakPolarHBondContact OE2-CA 3.32Å; E128-S135 WeakPolarHBondContact OE1-CB 3.41Å; E128-S135 PolarHBondContact OE1-N 3.36Å; E128-S135 PolarHBondContact OE1-OG 2.89Å; E128-S135 PolarHBondContact OE2-N 3.49Å; E128-S138 WeakPolarHBondContact OE1-CB 3.21Å; E128-S138 PolarHBondContact OE1-OG 3.38Å
129K82.1Confident89.1Confident209 Ų20960.6 Ų60.691%0.90932%0.316SS*.SBendtrans-80.2-24.7-177.5-62.8-178.5-176.9174.60112.2E127E127-K129 PolarHBondContact O-N 3.13Å
130S83.5Confident89Confident33 Ų3362.8 Ų62.823%0.23133%0.33CS..  trans-134.6134.8178.9176.60000108.1W132S130-W132 PolarHBondContact O-N 2.68Å; S130-W132 WeakPolarHBondContact OG-CB 3.34Å; S130-W132 PolarHBondContact OG-N 2.77Å; S130-W132 VanDerWaalsContact OG-N 3.14Å
131P76.9Confident89Confident73 Ų7364 Ų6447%0.47433%0.334SS..SBendtrans-73.6-10.2172.936.4-39000111.6F169P131-F169 HydrophobicContact CB-CD1 3.76Å; P131-F169 HydrophobicContact CB-CD2 4.34Å; P131-F169 HydrophobicContact CB-CE1 3.33Å; P131-F169 HydrophobicContact CB-CE2 3.96Å; P131-F169 HydrophobicContact CB-CG 4.23Å; P131-F169 HydrophobicContact CB-CZ 3.42Å; P131-F169 VanDerWaalsContact CB-CZ 3.42Å; P131-F169 HydrophobicContact CG-CD1 4.42Å; P131-F169 HydrophobicContact CG-CE1 3.52Å; P131-F169 HydrophobicContact CG-CE2 4.29Å; P131-F169 HydrophobicContact CG-CZ 3.41Å; P131-F169 VanDerWaalsContact CG-CZ 3.41Å; P131-F169 WeakPolarHBondContact O-CD1 3.33Å; P131-F169 WeakPolarHBondContact O-CE1 3.47Å
132W83.1Confident89.1Confident145 Ų14564 Ų6455%0.54933%0.334SS..SBendtrans-90.4-24.9179.6-55.2102.5000113.8S130 F168 F169S130-W132 PolarHBondContact O-N 2.68Å; S130-W132 WeakPolarHBondContact OG-CB 3.34Å; S130-W132 PolarHBondContact OG-N 2.77Å; S130-W132 VanDerWaalsContact OG-N 3.14Å; W132-F168 HydrophobicContact CE3-CD2 4.49Å; W132-F168 HydrophobicContact CE3-CE2 4.46Å; W132-F168 AromaticContact CH2-CD2 3.7Å; W132-F168 HydrophobicContact CH2-CD2 3.7Å; W132-F168 AromaticContact CH2-CE2 3.3Å; W132-F168 HydrophobicContact CH2-CE2 3.3Å; W132-F168 HydrophobicContact CH2-CZ 4.34Å; W132-F168 AromaticContact CZ2-CE2 3.79Å; W132-F168 HydrophobicContact CZ2-CE2 3.79Å; W132-F168 AromaticContact CZ3-CD2 3.64Å; W132-F168 HydrophobicContact CZ3-CD2 3.64Å; W132-F168 AromaticContact CZ3-CE2 3.67Å; W132-F168 HydrophobicContact CZ3-CE2 3.67Å; W132-F169 AromaticContact CD2-CE1 3.77Å; W132-F169 HydrophobicContact CD2-CE1 3.77Å; W132-F169 AromaticContact CE2-CE1 3.81Å; W132-F169 HydrophobicContact CE3-CD1 4.48Å; W132-F169 AromaticContact CE3-CE1 3.93Å; W132-F169 HydrophobicContact CE3-CE1 3.93Å; W132-F169 HydrophobicContact CG-CE1 4.33Å; W132-F169 HydrophobicContact CH2-CE1 4.23Å; W132-F169 HydrophobicContact CZ2-CE1 4.05Å; W132-F169 HydrophobicContact CZ2-CZ 4.22Å; W132-F169 HydrophobicContact CZ3-CE1 4.16Å
133E85.6Confident89.2Confident137 Ų13767 Ų6764%0.6435%0.347SS*.SBendtrans-124.7111.2-177.3-67-179.6-178.200108.6
134V88.6Confident89.6Confident52 Ų5269.9 Ų69.932%0.31536%0.358SS..  trans-91.2124.5177.2-177.70000108.6M125 E128 L173M125-V134 HydrophobicContact CE-CG1 4.02Å; M125-V134 HydrophobicContact CE-CG2 3.81Å; E128-V134 WeakPolarHBondContact OE2-CA 3.32Å; V134-L173 HydrophobicContact CG2-CD2 4.33Å
135S91.3Very high90Very high32 Ų3268.3 Ų68.322%0.22435%0.349CS..  trans-53.9147.9177.268.70000112.1E128 E137 S138 S139E128-S135 WeakPolarHBondContact OE1-CB 3.41Å; E128-S135 PolarHBondContact OE1-N 3.36Å; E128-S135 PolarHBondContact OE1-OG 2.89Å; E128-S135 PolarHBondContact OE2-N 3.49Å; S135-E137 PolarHBondContact O-N 3.34Å; S135-S138 PolarHBondContact O-N 3.4Å; S135-S138 WeakPolarHBondContact OG-CB 3.41Å; S135-S138 PolarHBondContact OG-N 3.34Å; S135-S138 PolarHBondContact OG-OG 2.69Å; S135-S139 VanDerWaalsContact O-CB 3.27Å; S135-S139 WeakPolarHBondContact O-CB 3.48Å; S135-S139 PolarHBondContact O-N 3.26Å
136P90.8Very high90.3Very high101 Ų10166.8 Ų66.866%0.65634%0.342SS*.Hα-helixtrans-54.3-35.6175.1-26.935.6000113S140P136-S140 VanDerWaalsContact O-CB 3.28Å; P136-S140 WeakPolarHBondContact O-CB 3.43Å; P136-S140 PolarHBondContact O-N 2.64Å
137E91.4Very high90.8Very high139 Ų13966.5 Ų66.565%0.6535%0.346SS*.Hα-helixtrans-64.6-53.3178.9-64.473.8-161.900111.5S135 S140 F141S135-E137 PolarHBondContact O-N 3.34Å; E137-S140 PolarHBondContact O-N 3.13Å; E137-F141 PolarHBondContact O-N 3.42Å
138S91.9Very high91.5Very high14 Ų1464 Ų6410%0.09833%0.334CS..Hα-helixtrans-66.2-38.9177.3-65.30000111.8E128 S135 S140 F141 I142E128-S138 WeakPolarHBondContact OE1-CB 3.21Å; E128-S138 PolarHBondContact OE1-OG 3.38Å; S135-S138 PolarHBondContact O-N 3.4Å; S135-S138 WeakPolarHBondContact OG-CB 3.41Å; S135-S138 PolarHBondContact OG-N 3.34Å; S135-S138 PolarHBondContact OG-OG 2.69Å; S138-S140 VanDerWaalsContact C-N 3.33Å; S138-S140 PolarHBondContact O-N 3.1Å; S138-F141 PolarHBondContact O-N 3.48Å; S138-I142 WeakPolarHBondContact O-CB 3.33Å; S138-I142 VanDerWaalsContact O-CG1 3.25Å; S138-I142 WeakPolarHBondContact O-CG1 3.05Å; S138-I142 PolarHBondContact O-N 3.23Å
139S92Very high92.1Very high34 Ų3462.1 Ų62.124%0.23833%0.325CS..Hα-helixtrans-59.4-45175.9-175.30000111.1S135 H143S135-S139 VanDerWaalsContact O-CB 3.27Å; S135-S139 WeakPolarHBondContact O-CB 3.48Å; S135-S139 PolarHBondContact O-N 3.26Å; S139-H143 WeakPolarHBondContact O-CB 3.26Å; S139-H143 PolarHBondContact O-N 3.41Å
140S94.8Very high92.9Very high59 Ų5952.6 Ų52.641%0.41329%0.285SS..Hα-helixtrans-64.5-43.3175.2-172.60000112.2P136 E137 S138 H143 Q144P136-S140 VanDerWaalsContact O-CB 3.28Å; P136-S140 WeakPolarHBondContact O-CB 3.43Å; P136-S140 PolarHBondContact O-N 2.64Å; E137-S140 PolarHBondContact O-N 3.13Å; S138-S140 VanDerWaalsContact C-N 3.33Å; S138-S140 PolarHBondContact O-N 3.1Å; S140-H143 PolarHBondContact O-N 3.29Å; S140-Q144 VanDerWaalsContact O-CG 3.3Å; S140-Q144 WeakPolarHBondContact O-CG 2.84Å; S140-Q144 PolarHBondContact O-N 3.11Å; S140-Q144 PolarHBondContact O-NE2 3.13Å; S140-Q144 PolarHBondContact OG-NE2 2.89Å; S140-Q144 VanDerWaalsContact OG-NE2 3.11Å
141F96.3Very high93.6Very high45 Ų4554.2 Ų54.220%0.19729%0.286CS..Hα-helixtrans-59.7-53.5177.6-168.2-61000111V102 R103 I124 E137 S138 H143 Q144 A145V102-F141 HydrophobicContact CG2-CE1 3.86Å; V102-F141 HydrophobicContact CG2-CZ 4.36Å; R103-F141 VanDerWaalsContact CD-CE2 3.47Å; R103-F141 VanDerWaalsContact CD-CZ 3.49Å; R103-F141 HydrophobicContact CG-CD1 3.84Å; R103-F141 HydrophobicContact CG-CD2 4.5Å; R103-F141 HydrophobicContact CG-CE1 3.53Å; R103-F141 HydrophobicContact CG-CE2 4.27Å; R103-F141 HydrophobicContact CG-CG 4.29Å; R103-F141 HydrophobicContact CG-CZ 3.77Å; R103-F141 VanDerWaalsContact NE-CE2 3.25Å; I124-F141 HydrophobicContact CB-CE1 4.46Å; I124-F141 HydrophobicContact CD1-CD1 3.97Å; I124-F141 HydrophobicContact CD1-CE1 3.34Å; I124-F141 HydrophobicContact CD1-CZ 4.01Å; I124-F141 HydrophobicContact CG1-CD1 4.26Å; I124-F141 HydrophobicContact CG1-CE1 3.74Å; I124-F141 HydrophobicContact CG1-CZ 4.02Å; I124-F141 HydrophobicContact CG2-CB 4.31Å; I124-F141 HydrophobicContact CG2-CD1 3.49Å; I124-F141 VanDerWaalsContact CG2-CD1 3.49Å; I124-F141 HydrophobicContact CG2-CD2 4.3Å; I124-F141 HydrophobicContact CG2-CE1 3.86Å; I124-F141 HydrophobicContact CG2-CG 3.77Å; I124-F141 HydrophobicContact CG2-CZ 4.39Å; E137-F141 PolarHBondContact O-N 3.42Å; S138-F141 PolarHBondContact O-N 3.48Å; F141-H143 VanDerWaalsContact C-N 3.28Å; F141-H143 PolarHBondContact O-N 3.23Å; F141-Q144 PolarHBondContact O-N 2.95Å; F141-A145 PolarHBondContact O-N 3.37Å
142I96.8Very high94.6Very high3 Ų350.8 Ų50.82%0.01526%0.263CS..Hα-helixtrans-62.3-39.7-178.7-65.6-65.3000110.2L121 I124 M125 S138 Q144 A145 L146 L173L121-I142 HydrophobicContact CB-CD1 4.17Å; L121-I142 HydrophobicContact CD2-CD1 3.79Å; L121-I142 HydrophobicContact CG-CD1 4.39Å; I124-I142 HydrophobicContact CB-CD1 4.39Å; I124-I142 HydrophobicContact CG2-CD1 3.89Å; I124-I142 HydrophobicContact CG2-CG1 4.42Å; M125-I142 HydrophobicContact CG-CD1 4.16Å; M125-I142 HydrophobicContact CG-CG1 4.25Å; M125-I142 HydrophobicContact SD-CD1 4.47Å; M125-I142 HydrophobicContact SD-CG1 4.44Å; S138-I142 WeakPolarHBondContact O-CB 3.33Å; S138-I142 VanDerWaalsContact O-CG1 3.25Å; S138-I142 WeakPolarHBondContact O-CG1 3.05Å; S138-I142 PolarHBondContact O-N 3.23Å; I142-Q144 PolarHBondContact O-N 2.93Å; I142-A145 PolarHBondContact O-N 3.2Å; I142-L146 HydrophobicContact CG2-CD1 3.52Å; I142-L146 HydrophobicContact CG2-CG 3.97Å; I142-L146 WeakPolarHBondContact O-CB 3.36Å; I142-L146 VanDerWaalsContact O-CG 3.25Å; I142-L146 WeakPolarHBondContact O-CG 3.35Å; I142-L146 PolarHBondContact O-N 3.18Å; I142-L173 HydrophobicContact CG2-CB 4.09Å; I142-L173 HydrophobicContact CG2-CD1 4.15Å
143H97.1Very high95.4Very high80 Ų8044 Ų4437%0.3724%0.238SC..Hα-helixtrans-60.7-44.5175.9-176.959000112.6S139 S140 F141 G147 Y179S139-H143 WeakPolarHBondContact O-CB 3.26Å; S139-H143 PolarHBondContact O-N 3.41Å; S140-H143 PolarHBondContact O-N 3.29Å; F141-H143 VanDerWaalsContact C-N 3.28Å; F141-H143 PolarHBondContact O-N 3.23Å; H143-G147 PolarHBondContact O-N 2.92Å; H143-Y179 AromaticContact CE1-CE1 3.84Å; H143-Y179 AromaticContact ND1-CE1 3.54Å; H143-Y179 AromaticContact ND1-CZ 3.56Å; H143-Y179 PolarHBondContact ND1-OH 3.47Å
144Q98.3Very high96Very high83 Ų8340.4 Ų40.439%0.38822%0.22SC..Hα-helixtrans-61.9-46.6175.6-70.7169.449.700111.6R103 S140 F141 I142 G147 E148R103-Q144 HydrophobicContact CB-CB 4.12Å; R103-Q144 HydrophobicContact CG-CB 4.07Å; S140-Q144 VanDerWaalsContact O-CG 3.3Å; S140-Q144 WeakPolarHBondContact O-CG 2.84Å; S140-Q144 PolarHBondContact O-N 3.11Å; S140-Q144 PolarHBondContact O-NE2 3.13Å; S140-Q144 PolarHBondContact OG-NE2 2.89Å; S140-Q144 VanDerWaalsContact OG-NE2 3.11Å; F141-Q144 PolarHBondContact O-N 2.95Å; I142-Q144 PolarHBondContact O-N 2.93Å; Q144-G147 PolarHBondContact O-N 3.16Å; Q144-E148 PolarHBondContact O-N 3.35Å; Q144-E148 VanDerWaalsContact O-N 3.09Å
145A98.5Very high96.5Very high0 Ų043.4 Ų43.40%024%0.241CC..Hα-helixtrans-62.2-48.6178.600000112.1V102 R103 F141 I142 G147 E148 I149V102-A145 HydrophobicContact CG2-CB 4Å; R103-A145 HydrophobicContact CG-CB 4.42Å; F141-A145 PolarHBondContact O-N 3.37Å; I142-A145 PolarHBondContact O-N 3.2Å; A145-G147 VanDerWaalsContact C-N 3.29Å; A145-G147 PolarHBondContact O-N 3.21Å; A145-E148 PolarHBondContact O-N 2.94Å; A145-I149 WeakPolarHBondContact O-CD1 3.47Å; A145-I149 WeakPolarHBondContact O-CG1 3.36Å; A145-I149 PolarHBondContact O-N 2.82Å
146L98.7Very high96.8Very high0 Ų043.7 Ų43.70%025%0.248CC..Hα-helixtrans-65.1-33.2178.9-67.5175.8000112.3L121 I142 I149 S150 F159 L173 Y174 Y179 W181L121-L146 HydrophobicContact CD1-CD2 4.43Å; I142-L146 HydrophobicContact CG2-CD1 3.52Å; I142-L146 HydrophobicContact CG2-CG 3.97Å; I142-L146 WeakPolarHBondContact O-CB 3.36Å; I142-L146 VanDerWaalsContact O-CG 3.25Å; I142-L146 WeakPolarHBondContact O-CG 3.35Å; I142-L146 PolarHBondContact O-N 3.18Å; L146-I149 HydrophobicContact CD2-CD1 4.27Å; L146-S150 VanDerWaalsContact O-CB 3.24Å; L146-S150 WeakPolarHBondContact O-CB 3.5Å; L146-S150 PolarHBondContact O-N 2.61Å; L146-F159 HydrophobicContact CD2-CD1 4.19Å; L146-F159 HydrophobicContact CD2-CE1 3.53Å; L146-F159 HydrophobicContact CD2-CZ 4.35Å; L146-L173 VanDerWaalsContact CD1-O 3.29Å; L146-L173 WeakPolarHBondContact CD1-O 3.27Å; L146-Y174 HydrophobicContact CD1-CD1 3.94Å; L146-Y174 HydrophobicContact CD1-CE1 4.45Å; L146-Y174 HydrophobicContact CD2-CD1 4.12Å; L146-Y174 HydrophobicContact CD2-CE1 4.2Å; L146-Y179 HydrophobicContact CB-CD1 4.24Å; L146-Y179 HydrophobicContact CB-CD2 4.43Å; L146-Y179 HydrophobicContact CB-CE1 3.76Å; L146-Y179 HydrophobicContact CB-CE2 3.97Å; L146-Y179 HydrophobicContact CD1-CE2 3.71Å; L146-Y179 HydrophobicContact CG-CE2 4.49Å; L146-W181 HydrophobicContact CB-CH2 4.05Å; L146-W181 HydrophobicContact CB-CZ2 4.37Å; L146-W181 HydrophobicContact CD2-CH2 3.95Å; L146-W181 HydrophobicContact CD2-CZ2 4.16Å
147G98.6Very high97.2Very high28 Ų2839 Ų3929%0.28922%0.219SC..Hα-helixtrans-61-48.9171.800000112.4H143 Q144 A145 S150 R151H143-G147 PolarHBondContact O-N 2.92Å; Q144-G147 PolarHBondContact O-N 3.16Å; A145-G147 VanDerWaalsContact C-N 3.29Å; A145-G147 PolarHBondContact O-N 3.21Å; G147-S150 PolarHBondContact O-N 2.55Å; G147-R151 WeakPolarHBondContact O-CB 3.47Å; G147-R151 PolarHBondContact O-N 3.29Å
148E98.8Very high97.6Very high38 Ų3836.2 Ų36.218%0.17820%0.202CC..Hα-helixtrans-64.7-39.5177.1-76.8-68.289.500113R103 L105 Q144 A145 R151 C152R103-E148 VanDerWaalsContact O-CG 3.31Å; R103-E148 WeakPolarHBondContact O-CG 3.42Å; L105-E148 WeakPolarHBondContact CA-OE2 3.41Å; L105-E148 HydrophobicContact CB-CB 4.2Å; L105-E148 HydrophobicContact CD1-CB 3.94Å; L105-E148 HydrophobicContact CG-CB 3.86Å; L105-E148 PolarHBondContact N-OE2 2.79Å; Q144-E148 PolarHBondContact O-N 3.35Å; Q144-E148 VanDerWaalsContact O-N 3.09Å; A145-E148 PolarHBondContact O-N 2.94Å; E148-R151 PolarHBondContact O-N 2.61Å; E148-R151 IonicContact OE1-CZ 3.49Å; E148-R151 IonicContact OE1-NE 2.77Å; E148-R151 PolarHBondContact OE1-NE 3.13Å; E148-R151 IonicContact OE1-NH2 3.32Å; E148-R151 PolarHBondContact OE1-NH2 3.11Å; E148-R151 IonicContact OE2-CZ 3.72Å; E148-R151 IonicContact OE2-NE 3.77Å; E148-R151 IonicContact OE2-NH2 2.79Å; E148-R151 PolarHBondContact OE2-NH2 3.15Å; E148-C152 WeakPolarHBondContact O-CB 3.21Å; E148-C152 PolarHBondContact O-N 3.37Å; E148-C152 PolarHBondContact O-SG 2.49Å
149I98.8Very high97.9Very high0 Ų035.5 Ų35.50%020%0.198CC..Hα-helixtrans-60.4-49.9174.6-69.5165.7000109.8L53 L105 I115 A145 L146 R151 C152 L153 F159 W181L53-I149 HydrophobicContact CD1-CD1 3.52Å; L53-I149 HydrophobicContact CD1-CG1 3.73Å; L105-I149 HydrophobicContact CD1-CG1 4.43Å; I115-I149 HydrophobicContact CB-CG2 4.32Å; I115-I149 HydrophobicContact CD1-CB 4.49Å; I115-I149 HydrophobicContact CD1-CG2 4.04Å; I115-I149 WeakPolarHBondContact CD1-O 3.39Å; I115-I149 HydrophobicContact CG2-CG1 4.43Å; I115-I149 HydrophobicContact CG2-CG2 4.2Å; A145-I149 WeakPolarHBondContact O-CD1 3.47Å; A145-I149 WeakPolarHBondContact O-CG1 3.36Å; A145-I149 PolarHBondContact O-N 2.82Å; L146-I149 HydrophobicContact CD2-CD1 4.27Å; I149-R151 VanDerWaalsContact C-N 3.32Å; I149-R151 PolarHBondContact O-N 2.94Å; I149-C152 PolarHBondContact O-N 3.03Å; I149-L153 HydrophobicContact CG2-CD1 4.45Å; I149-L153 WeakPolarHBondContact O-CG 3.39Å; I149-L153 PolarHBondContact O-N 2.81Å; I149-L153 VanDerWaalsContact O-N 3.07Å; I149-F159 HydrophobicContact CD1-CE1 4.19Å; I149-F159 HydrophobicContact CD1-CE2 4.09Å; I149-F159 HydrophobicContact CD1-CZ 3.93Å; I149-F159 HydrophobicContact CG2-CB 3.73Å; I149-F159 HydrophobicContact CG2-CD1 3.77Å; I149-F159 HydrophobicContact CG2-CD2 3.78Å; I149-F159 HydrophobicContact CG2-CE1 4.4Å; I149-F159 HydrophobicContact CG2-CE2 4.37Å; I149-F159 HydrophobicContact CG2-CG 3.49Å; I149-F159 VanDerWaalsContact CG2-CG 3.49Å; I149-W181 HydrophobicContact CG2-CZ3 4.18Å
150S98.8Very high98.2Very high8 Ų833.9 Ų33.96%0.05619%0.186CC..Hα-helixtrans-60.3-40.3178.6-1780000112.5L146 G147 Y179 K201L146-S150 VanDerWaalsContact O-CB 3.24Å; L146-S150 WeakPolarHBondContact O-CB 3.5Å; L146-S150 PolarHBondContact O-N 2.61Å; G147-S150 PolarHBondContact O-N 2.55Å; S150-Y179 PolarHBondContact OG-O 2.94Å; S150-K201 PolarHBondContact OG-NZ 3.21Å
151R98.7Very high98.4Very high68 Ų6831.1 Ų31.126%0.25717%0.167SC..Hα-helixtrans-65.5-43.8176.7-176.7-174.764.671.60.7112.3L105 F107 D109 A110 G147 E148 I149 L153L105-R151 PolarHBondContact O-NH2 2.84Å; F107-R151 PolarHBondContact O-NH1 2.93Å; F107-R151 PolarHBondContact O-NH2 2.91Å; D109-R151 WeakPolarHBondContact CA-O 3.45Å; D109-R151 HydrophobicContact CB-CG 4.28Å; D109-R151 WeakPolarHBondContact OD1-CD 3.42Å; D109-R151 WeakPolarHBondContact OD1-CG 3.42Å; D109-R151 IonicContact OD1-CZ 3.66Å; D109-R151 IonicContact OD1-NE 3.8Å; D109-R151 IonicContact OD1-NH1 2.75Å; D109-R151 PolarHBondContact OD1-NH1 3.49Å; A110-R151 PolarHBondContact N-O 2.87Å; G147-R151 WeakPolarHBondContact O-CB 3.47Å; G147-R151 PolarHBondContact O-N 3.29Å; E148-R151 PolarHBondContact O-N 2.61Å; E148-R151 IonicContact OE1-CZ 3.49Å; E148-R151 IonicContact OE1-NE 2.77Å; E148-R151 PolarHBondContact OE1-NE 3.13Å; E148-R151 IonicContact OE1-NH2 3.32Å; E148-R151 PolarHBondContact OE1-NH2 3.11Å; E148-R151 IonicContact OE2-CZ 3.72Å; E148-R151 IonicContact OE2-NE 3.77Å; E148-R151 IonicContact OE2-NH2 2.79Å; E148-R151 PolarHBondContact OE2-NH2 3.15Å; I149-R151 VanDerWaalsContact C-N 3.32Å; I149-R151 PolarHBondContact O-N 2.94Å; R151-L153 VanDerWaalsContact C-N 3.29Å; R151-L153 PolarHBondContact O-N 3.11Å
152C98.8Very high98.5Very high0 Ų029 Ų290%016%0.157CC..Hα-helixtrans-73.1-19.8-178.8-72.90000113.3L105 A110 S111 F112 I115 E148 I149L105-C152 HydrophobicContact CD1-CB 4.29Å; A110-C152 CarbonylContact C-O 3.5Å; S111-C152 PolarHBondContact N-O 3.49Å; F112-C152 HydrophobicContact CD2-CB 4.24Å; F112-C152 PolarHBondContact N-O 2.94Å; I115-C152 HydrophobicContact CD1-CB 3.77Å; E148-C152 WeakPolarHBondContact O-CB 3.21Å; E148-C152 PolarHBondContact O-N 3.37Å; E148-C152 PolarHBondContact O-SG 2.49Å; I149-C152 PolarHBondContact O-N 3.03Å
153L98.9Very high98.5Very high4 Ų428.8 Ų28.82%0.02116%0.157CC..EExtended strand (participates in β ladder)trans-73135.5176.1-81175.7000112.4I115 I149 R151 F159 W181 K201I115-L153 HydrophobicContact CB-CD2 4.32Å; I115-L153 HydrophobicContact CD1-CD2 4.04Å; I115-L153 HydrophobicContact CD1-CG 3.88Å; I115-L153 HydrophobicContact CG1-CD2 3.72Å; I115-L153 HydrophobicContact CG1-CG 4.13Å; I149-L153 HydrophobicContact CG2-CD1 4.45Å; I149-L153 WeakPolarHBondContact O-CG 3.39Å; I149-L153 PolarHBondContact O-N 2.81Å; I149-L153 VanDerWaalsContact O-N 3.07Å; R151-L153 VanDerWaalsContact C-N 3.29Å; R151-L153 PolarHBondContact O-N 3.11Å; L153-F159 HydrophobicContact CD1-CB 3.84Å; L153-W181 HydrophobicContact CD1-CE3 4.44Å; L153-K201 HydrophobicContact CB-CB 4.3Å; L153-K201 HydrophobicContact CB-CD 4.42Å; L153-K201 HydrophobicContact CB-CG 4.35Å; L153-K201 HydrophobicContact CD1-CB 4.4Å
154K98.8Very high98.4Very high61 Ų6130.8 Ų30.827%0.26516%0.164SC..EExtended strand (participates in β ladder)trans-65.4156.8167.3-69.6167.9-169172.10111S49 A110 S111 F112 D113 G156 G157 K201S49-K154 PolarHBondContact OG-NZ 2.84Å; S49-K154 VanDerWaalsContact OG-NZ 3.14Å; A110-K154 HydrophobicContact CB-CB 4.47Å; A110-K154 HydrophobicContact CB-CG 4.06Å; A110-K154 WeakPolarHBondContact O-CG 3.15Å; S111-K154 WeakPolarHBondContact O-CE 3.1Å; F112-K154 WeakPolarHBondContact O-CG 3.36Å; F112-K154 PolarHBondContact O-N 3.14Å; D113-K154 WeakPolarHBondContact OD1-CD 3.19Å; D113-K154 IonicContact OD1-NZ 2.87Å; D113-K154 PolarHBondContact OD1-NZ 3.44Å; D113-K154 IonicContact OD2-NZ 2.73Å; D113-K154 PolarHBondContact OD2-NZ 2.87Å; K154-G156 PolarHBondContact O-N 2.8Å; K154-G157 WeakPolarHBondContact O-CA 2.93Å; K154-G157 PolarHBondContact O-N 3.23Å; K154-K201 WeakPolarHBondContact O-CB 3.37Å
155P98.6Very high98.2Very high115 Ų11527.3 Ų27.375%0.74715%0.15SC*.EExtended strand (participates in β ladder)trans-52.7128.5165.6-25.134.8000111.2G157P155-G157 PolarHBondContact O-N 2.64Å
156G98.4Very high98Very high37 Ų3731.8 Ų31.838%0.38117%0.171SC..EExtended strand (participates in β ladder)trans74.70.4-173.400000115.4K154 K201K154-G156 PolarHBondContact O-N 2.8Å; G156-K201 WeakPolarHBondContact CA-O 3.39Å; G156-K201 PolarHBondContact N-O 3.41Å
157G98.8Very high97.9Very high4 Ų433 Ų334%0.04118%0.179CC..EExtended strand (participates in β ladder)trans-69.2162.9172.700000112.2D113 K154 P155 K201D113-G157 CarbonylContact O-C 3.5Å; D113-G157 WeakPolarHBondContact O-CA 3.26Å; K154-G157 WeakPolarHBondContact O-CA 2.93Å; K154-G157 PolarHBondContact O-N 3.23Å; P155-G157 PolarHBondContact O-N 2.64Å; G157-K201 WeakPolarHBondContact O-CB 3.43Å; G157-K201 PolarHBondContact O-N 2.78Å
158R98.8Very high97.5Very high79 Ų7935.5 Ų35.530%0.29818%0.182SC..EExtended strand (participates in β ladder)trans-125.4126.6-171-61.1179.1-175.173.213.1112.3I43 D113 V114 I115 V198 M199 T200I43-R158 HydrophobicContact CG2-CB 4.29Å; I43-R158 HydrophobicContact CG2-CG 4.46Å; D113-R158 PolarHBondContact O-N 3.11Å; V114-R158 CarbonylContact C-O 3.44Å; V114-R158 VanDerWaalsContact CA-O 3.27Å; V114-R158 WeakPolarHBondContact CA-O 3.42Å; I115-R158 PolarHBondContact N-O 3.08Å; R158-V198 HydrophobicContact CB-CG1 4.35Å; R158-V198 HydrophobicContact CG-CG1 4.48Å; R158-M199 CarbonylContact C-O 3.56Å; R158-M199 VanDerWaalsContact CA-O 3.27Å; R158-M199 WeakPolarHBondContact CA-O 3.13Å; R158-T200 HydrophobicContact CG-CG2 4.41Å
159F98.9Very high97.3Very high0 Ų036 Ų360%018%0.183CC..EExtended strand (participates in β ladder)trans-92125.7163.4171.9-140.8000108.9I115 E117 L121 L146 I149 L153 W181 V198 M199I115-F159 HydrophobicContact CB-CD2 4.26Å; I115-F159 HydrophobicContact CG2-CD2 4.18Å; I115-F159 CarbonylContact O-C 3.58Å; I115-F159 WeakPolarHBondContact O-CA 3.29Å; I115-F159 WeakPolarHBondContact O-CD2 3.45Å; E117-F159 HydrophobicContact CB-CE2 4.26Å; E117-F159 HydrophobicContact CG-CE2 3.59Å; E117-F159 HydrophobicContact CG-CZ 3.62Å; L121-F159 HydrophobicContact CD1-CZ 4.26Å; L146-F159 HydrophobicContact CD2-CD1 4.19Å; L146-F159 HydrophobicContact CD2-CE1 3.53Å; L146-F159 HydrophobicContact CD2-CZ 4.35Å; I149-F159 HydrophobicContact CD1-CE1 4.19Å; I149-F159 HydrophobicContact CD1-CE2 4.09Å; I149-F159 HydrophobicContact CD1-CZ 3.93Å; I149-F159 HydrophobicContact CG2-CB 3.73Å; I149-F159 HydrophobicContact CG2-CD1 3.77Å; I149-F159 HydrophobicContact CG2-CD2 3.78Å; I149-F159 HydrophobicContact CG2-CE1 4.4Å; I149-F159 HydrophobicContact CG2-CE2 4.37Å; I149-F159 HydrophobicContact CG2-CG 3.49Å; I149-F159 VanDerWaalsContact CG2-CG 3.49Å; L153-F159 HydrophobicContact CD1-CB 3.84Å; F159-W181 HydrophobicContact CD1-CH2 4.06Å; F159-W181 HydrophobicContact CD1-CZ3 4.33Å; F159-V198 WeakPolarHBondContact O-CA 3.31Å; F159-M199 HydrophobicContact CB-CB 4.28Å; F159-M199 HydrophobicContact CB-CE 4.28Å; F159-M199 HydrophobicContact CD1-CE 2.97Å; F159-M199 HydrophobicContact CE1-CE 3.23Å; F159-M199 HydrophobicContact CG-CE 3.76Å; F159-M199 HydrophobicContact CZ-CE 4.22Å; F159-M199 PolarHBondContact N-O 3.19Å; F159-M199 PolarHBondContact O-N 3.14Å
160V98.8Very high97.1Very high0 Ų036.4 Ų36.40%019%0.185CC..EExtended strand (participates in β ladder)trans-114.3120.4178.8-174.90000109.2L40 I43 V114 I115 L116 E117 I162 V196 Y197L40-V160 HydrophobicContact CD2-CG1 3.79Å; I43-V160 HydrophobicContact CG2-CG2 4.01Å; V114-V160 HydrophobicContact CG1-CG2 4.24Å; I115-V160 PolarHBondContact O-N 3.34Å; L116-V160 CarbonylContact C-O 2.94Å; L116-V160 VanDerWaalsContact CA-O 3.31Å; L116-V160 WeakPolarHBondContact CA-O 3.41Å; L116-V160 HydrophobicContact CG-CB 4.49Å; E117-V160 PolarHBondContact N-O 3.33Å; V160-I162 HydrophobicContact CG1-CG1 4.42Å; V160-V196 HydrophobicContact CG1-CG1 3.63Å; V160-Y197 VanDerWaalsContact CA-O 3.31Å; V160-Y197 WeakPolarHBondContact CA-O 3.47Å
161S98.7Very high97Very high0 Ų037 Ų370%019%0.187CC..EExtended strand (participates in β ladder)trans-115.7125.4178.7163.50000110E117 Y174 V196 Y197E117-S161 WeakPolarHBondContact OE1-CB 3.41Å; E117-S161 PolarHBondContact OE1-OG 3.43Å; S161-Y174 WeakPolarHBondContact CB-OH 3.28Å; S161-Y174 PolarHBondContact OG-OH 3.15Å; S161-V196 CarbonylContact O-C 3.01Å; S161-V196 WeakPolarHBondContact O-CA 3.48Å; S161-Y197 PolarHBondContact N-O 3.42Å; S161-Y197 PolarHBondContact O-N 3.36Å
162I98.4Very high96.7Very high0 Ų036.9 Ų36.90%019%0.186CC..EExtended strand (participates in β ladder)trans-112.5118.2179.5-55.2176.7000108.6L30 F36 L116 E117 K118 A119 V160 Y188 F195 V196L30-I162 HydrophobicContact CB-CG2 4.47Å; L30-I162 HydrophobicContact CD1-CG2 4.41Å; L30-I162 WeakPolarHBondContact CD1-O 3.21Å; F36-I162 HydrophobicContact CD1-CD1 4.38Å; F36-I162 HydrophobicContact CD2-CD1 3.71Å; F36-I162 HydrophobicContact CE1-CD1 4.2Å; F36-I162 HydrophobicContact CE2-CD1 3.49Å; F36-I162 VanDerWaalsContact CE2-CD1 3.49Å; F36-I162 HydrophobicContact CG-CD1 4.15Å; F36-I162 HydrophobicContact CZ-CD1 3.76Å; L116-I162 HydrophobicContact CD1-CD1 4.45Å; E117-I162 PolarHBondContact O-N 3.09Å; K118-I162 WeakPolarHBondContact CA-O 3.49Å; K118-I162 HydrophobicContact CB-CB 4.07Å; K118-I162 HydrophobicContact CD-CB 4.26Å; K118-I162 HydrophobicContact CD-CD1 4.15Å; K118-I162 HydrophobicContact CD-CG2 3.98Å; K118-I162 HydrophobicContact CG-CB 3.92Å; K118-I162 HydrophobicContact CG-CG2 3.93Å; A119-I162 PolarHBondContact N-O 2.84Å; V160-I162 HydrophobicContact CG1-CG1 4.42Å; I162-Y188 HydrophobicContact CG2-CE1 3.97Å; I162-Y188 WeakPolarHBondContact CG2-OH 3.35Å; I162-F195 WeakPolarHBondContact CA-O 3.36Å; I162-V196 HydrophobicContact CG1-CG1 4.46Å; I162-V196 HydrophobicContact CG1-CG2 4.25Å
163T97.2Very high96.6Very high0 Ų037.3 Ų37.30%019%0.189CC..EExtended strand (participates in β ladder)trans-152160.1-169.8179.20000111.6D122 A165 R170 F195 Y197D122-T163 PolarHBondContact OD1-OG1 3.22Å; D122-T163 WeakPolarHBondContact OD2-CA 3.44Å; D122-T163 VanDerWaalsContact OD2-CB 3.27Å; D122-T163 WeakPolarHBondContact OD2-CB 3.42Å; D122-T163 PolarHBondContact OD2-OG1 2.85Å; T163-A165 VanDerWaalsContact C-N 3.32Å; T163-A165 HydrophobicContact CG2-CB 4.14Å; T163-A165 WeakPolarHBondContact OG1-CB 3.41Å; T163-A165 PolarHBondContact OG1-N 3.3Å; T163-R170 HydrophobicContact CG2-CG 4.43Å; T163-R170 PolarHBondContact OG1-NH1 3.3Å; T163-R170 PolarHBondContact OG1-NH2 2.94Å; T163-F195 PolarHBondContact N-O 3.46Å; T163-F195 PolarHBondContact O-N 2.95Å; T163-Y197 HydrophobicContact CG2-CD2 3.79Å; T163-Y197 HydrophobicContact CG2-CE2 3.42Å; T163-Y197 VanDerWaalsContact CG2-CE2 3.42Å
164F94.1Very high96.5Very high121 Ų12137.1 Ų37.153%0.53119%0.188SC..SBendtrans-83.9-8.6166.263.2-94.8000112.7L30 D122 Q166 Y194L30-F164 HydrophobicContact CD2-CB 4.2Å; L30-F164 HydrophobicContact CD2-CD1 4.01Å; D122-F164 HydrophobicContact CB-CE1 3.73Å; D122-F164 HydrophobicContact CB-CZ 4.25Å; D122-F164 VanDerWaalsContact CG-CE1 3.45Å; F164-Q166 PolarHBondContact O-N 3.28Å; F164-Y194 HydrophobicContact CB-CD1 3.97Å; F164-Y194 HydrophobicContact CB-CE1 4.27Å
165A94.7Very high96.4Very high11 Ų1134.2 Ų34.29%0.09118%0.175CC..  trans-73.3122.6-176.400000111.7T163 R170 F195 Y197T163-A165 VanDerWaalsContact C-N 3.32Å; T163-A165 HydrophobicContact CG2-CB 4.14Å; T163-A165 WeakPolarHBondContact OG1-CB 3.41Å; T163-A165 PolarHBondContact OG1-N 3.3Å; A165-R170 HydrophobicContact CB-CB 3.98Å; A165-F195 WeakPolarHBondContact O-CD2 3.48Å; A165-Y197 PolarHBondContact O-OH 2.86Å
166Q94.9Very high96.4Very high94 Ų9432 Ų3244%0.43915%0.152SC..  trans-65.7156.7-179.2-67.9-17158.300112.9F164 F168 F169 R170 F195 Y197F164-Q166 PolarHBondContact O-N 3.28Å; Q166-F168 VanDerWaalsContact C-N 3.27Å; Q166-F168 HydrophobicContact CB-CD1 3.54Å; Q166-F168 HydrophobicContact CB-CE1 3.37Å; Q166-F168 HydrophobicContact CB-CZ 4.37Å; Q166-F168 VanDerWaalsContact CD-CE1 3.49Å; Q166-F168 HydrophobicContact CG-CE1 4.01Å; Q166-F168 PolarHBondContact O-N 3.47Å; Q166-F168 VanDerWaalsContact O-N 3.15Å; Q166-F169 HydrophobicContact CB-CD2 4.29Å; Q166-F169 PolarHBondContact O-N 3.36Å; Q166-R170 PolarHBondContact O-N 2.76Å; Q166-F195 HydrophobicContact CB-CE2 4.22Å; Q166-F195 HydrophobicContact CB-CZ 4.34Å; Q166-F195 HydrophobicContact CG-CE2 3.61Å; Q166-F195 HydrophobicContact CG-CZ 3.79Å; Q166-Y197 PolarHBondContact O-OH 3.27Å
167P94.8Very high96.3Very high26 Ų2634.1 Ų34.117%0.16916%0.158CC..Hα-helixtrans-53.7-40.3-174.3-31.336.6000114.3F169 R170 K171 H185 F195 Y197P167-F169 PolarHBondContact O-N 2.87Å; P167-R170 PolarHBondContact O-N 3.13Å; P167-K171 HydrophobicContact CB-CD 4.07Å; P167-K171 HydrophobicContact CB-CG 4.2Å; P167-K171 VanDerWaalsContact O-CB 3.23Å; P167-K171 WeakPolarHBondContact O-CB 3.33Å; P167-K171 WeakPolarHBondContact O-CG 3.4Å; P167-K171 PolarHBondContact O-N 3.14Å; P167-H185 VanDerWaalsContact CG-NE2 3.28Å; P167-H185 WeakPolarHBondContact CG-NE2 3.31Å; P167-F195 HydrophobicContact CG-CD1 4.16Å; P167-F195 HydrophobicContact CG-CE1 4.16Å; P167-Y197 WeakPolarHBondContact CA-OH 3.42Å; P167-Y197 HydrophobicContact CB-CE1 4.44Å; P167-Y197 WeakPolarHBondContact CD-OH 3.39Å; P167-Y197 HydrophobicContact CG-CE1 4.46Å
168F91.9Very high96.2Very high80 Ų8037.6 Ų37.635%0.35119%0.186SC..Hα-helixtrans-66.5-22.4-178.271.5-90.7000113.8W132 Q166 R172W132-F168 HydrophobicContact CE3-CD2 4.49Å; W132-F168 HydrophobicContact CE3-CE2 4.46Å; W132-F168 AromaticContact CH2-CD2 3.7Å; W132-F168 HydrophobicContact CH2-CD2 3.7Å; W132-F168 AromaticContact CH2-CE2 3.3Å; W132-F168 HydrophobicContact CH2-CE2 3.3Å; W132-F168 HydrophobicContact CH2-CZ 4.34Å; W132-F168 AromaticContact CZ2-CE2 3.79Å; W132-F168 HydrophobicContact CZ2-CE2 3.79Å; W132-F168 AromaticContact CZ3-CD2 3.64Å; W132-F168 HydrophobicContact CZ3-CD2 3.64Å; W132-F168 AromaticContact CZ3-CE2 3.67Å; W132-F168 HydrophobicContact CZ3-CE2 3.67Å; Q166-F168 VanDerWaalsContact C-N 3.27Å; Q166-F168 HydrophobicContact CB-CD1 3.54Å; Q166-F168 HydrophobicContact CB-CE1 3.37Å; Q166-F168 HydrophobicContact CB-CZ 4.37Å; Q166-F168 VanDerWaalsContact CD-CE1 3.49Å; Q166-F168 HydrophobicContact CG-CE1 4.01Å; Q166-F168 PolarHBondContact O-N 3.47Å; Q166-F168 VanDerWaalsContact O-N 3.15Å; F168-R172 WeakPolarHBondContact O-CD 3.34Å; F168-R172 PolarHBondContact O-NE 2.99Å
169F93Very high96.2Very high47 Ų4734 Ų3421%0.20617%0.172CC..Hα-helixtrans-90-52.3171.7-63.2-51000111P131 W132 Q166 P167P131-F169 HydrophobicContact CB-CD1 3.76Å; P131-F169 HydrophobicContact CB-CD2 4.34Å; P131-F169 HydrophobicContact CB-CE1 3.33Å; P131-F169 HydrophobicContact CB-CE2 3.96Å; P131-F169 HydrophobicContact CB-CG 4.23Å; P131-F169 HydrophobicContact CB-CZ 3.42Å; P131-F169 VanDerWaalsContact CB-CZ 3.42Å; P131-F169 HydrophobicContact CG-CD1 4.42Å; P131-F169 HydrophobicContact CG-CE1 3.52Å; P131-F169 HydrophobicContact CG-CE2 4.29Å; P131-F169 HydrophobicContact CG-CZ 3.41Å; P131-F169 VanDerWaalsContact CG-CZ 3.41Å; P131-F169 WeakPolarHBondContact O-CD1 3.33Å; P131-F169 WeakPolarHBondContact O-CE1 3.47Å; W132-F169 AromaticContact CD2-CE1 3.77Å; W132-F169 HydrophobicContact CD2-CE1 3.77Å; W132-F169 AromaticContact CE2-CE1 3.81Å; W132-F169 HydrophobicContact CE3-CD1 4.48Å; W132-F169 AromaticContact CE3-CE1 3.93Å; W132-F169 HydrophobicContact CE3-CE1 3.93Å; W132-F169 HydrophobicContact CG-CE1 4.33Å; W132-F169 HydrophobicContact CH2-CE1 4.23Å; W132-F169 HydrophobicContact CZ2-CE1 4.05Å; W132-F169 HydrophobicContact CZ2-CZ 4.22Å; W132-F169 HydrophobicContact CZ3-CE1 4.16Å; Q166-F169 HydrophobicContact CB-CD2 4.29Å; Q166-F169 PolarHBondContact O-N 3.36Å; P167-F169 PolarHBondContact O-N 2.87Å
170R95.4Very high96.2Very high9 Ų937.3 Ų37.33%0.03419%0.19CC..Hα-helixtrans-80.3-35.5-166.7-171.55665.982.61.4113.8D122 T163 A165 Q166 P167 R172 L173 Y174 Y197D122-R170 IonicContact OD1-CZ 3.97Å; D122-R170 IonicContact OD1-NH1 2.62Å; D122-R170 IonicContact OD1-NH2 2.83Å; D122-R170 PolarHBondContact OD1-NH2 3.1Å; T163-R170 HydrophobicContact CG2-CG 4.43Å; T163-R170 PolarHBondContact OG1-NH1 3.3Å; T163-R170 PolarHBondContact OG1-NH2 2.94Å; A165-R170 HydrophobicContact CB-CB 3.98Å; Q166-R170 PolarHBondContact O-N 2.76Å; P167-R170 PolarHBondContact O-N 3.13Å; R170-R172 PolarHBondContact O-N 3.08Å; R170-R172 VanDerWaalsContact O-N 3.15Å; R170-L173 PolarHBondContact O-N 2.93Å; R170-Y174 WeakPolarHBondContact CD-OH 3.28Å; R170-Y174 HydrophobicContact CG-CD2 3.92Å; R170-Y174 HydrophobicContact CG-CE1 4Å; R170-Y174 HydrophobicContact CG-CE2 3.25Å; R170-Y174 WeakPolarHBondContact CG-OH 3.47Å; R170-Y174 PolarHBondContact NH1-OH 3.32Å; R170-Y174 PolarHBondContact O-N 3.48Å; R170-Y197 HydrophobicContact CB-CE1 4.47Å; R170-Y197 HydrophobicContact CB-CE2 4.11Å; R170-Y197 HydrophobicContact CG-CD2 4.41Å; R170-Y197 HydrophobicContact CG-CE2 4.05Å
171K95.5Very high96.2Very high22 Ų2237.4 Ų37.410%0.09619%0.19CC..Hα-helixtrans-61.2-26.8179.7-66-171.688.6-165.60112.3P167 L173 Y174 A175 V183 Y197 D209 L212P167-K171 HydrophobicContact CB-CD 4.07Å; P167-K171 HydrophobicContact CB-CG 4.2Å; P167-K171 VanDerWaalsContact O-CB 3.23Å; P167-K171 WeakPolarHBondContact O-CB 3.33Å; P167-K171 WeakPolarHBondContact O-CG 3.4Å; P167-K171 PolarHBondContact O-N 3.14Å; K171-L173 PolarHBondContact O-N 3.19Å; K171-L173 VanDerWaalsContact O-N 3.14Å; K171-Y174 PolarHBondContact O-N 2.73Å; K171-Y174 VanDerWaalsContact O-N 3.11Å; K171-A175 WeakPolarHBondContact O-CB 3.3Å; K171-A175 PolarHBondContact O-N 3.09Å; K171-V183 HydrophobicContact CG-CG1 4.31Å; K171-Y197 HydrophobicContact CG-CD1 4.29Å; K171-Y197 HydrophobicContact CG-CE1 3.79Å; K171-D209 WeakPolarHBondContact CE-OD1 3.3Å; K171-D209 IonicContact NZ-OD1 3.11Å; K171-D209 PolarHBondContact NZ-OD1 3.03Å; K171-D209 IonicContact NZ-OD2 3.7Å; K171-D209 PolarHBondContact NZ-OD2 3.25Å; K171-L212 HydrophobicContact CB-CD2 4.22Å
172R94.4Very high96.2Very high65 Ų6538 Ų3825%0.24520%0.195CC..Hα-helixtrans-57.5-27.8175.2-58.5-176.1-177.5-148.4-3.7113.4F168 R170 L212 L216F168-R172 WeakPolarHBondContact O-CD 3.34Å; F168-R172 PolarHBondContact O-NE 2.99Å; R170-R172 PolarHBondContact O-N 3.08Å; R170-R172 VanDerWaalsContact O-N 3.15Å; R172-L212 HydrophobicContact CG-CD1 4.3Å; R172-L212 HydrophobicContact CG-CD2 4.26Å; R172-L216 HydrophobicContact CB-CD1 3.76Å; R172-L216 HydrophobicContact CG-CD1 4.11Å
173L95.4Very high96.2Very high9 Ų938.6 Ų38.65%0.04720%0.198CC..Hα-helixtrans-87.7-35.8177.9-56.4179.2000111.8M125 V134 I142 L146 R170 K171 Y179M125-L173 HydrophobicContact CE-CD1 3.69Å; M125-L173 HydrophobicContact SD-CD1 3.37Å; M125-L173 WeakPolarHBondContact SD-CD1 3.41Å; V134-L173 HydrophobicContact CG2-CD2 4.33Å; I142-L173 HydrophobicContact CG2-CB 4.09Å; I142-L173 HydrophobicContact CG2-CD1 4.15Å; L146-L173 VanDerWaalsContact CD1-O 3.29Å; L146-L173 WeakPolarHBondContact CD1-O 3.27Å; R170-L173 PolarHBondContact O-N 2.93Å; K171-L173 PolarHBondContact O-N 3.19Å; K171-L173 VanDerWaalsContact O-N 3.14Å; L173-Y179 WeakPolarHBondContact O-CE2 3.21Å
174Y97.7Very high96.2Very high0 Ų043.1 Ų43.10%022%0.215CC..Hα-helixtrans-87.4-37.9-173.4-58.9-16.5000113.6L121 L146 S161 R170 K171 R176 W181 Y197 M199L121-Y174 HydrophobicContact CD1-CE1 3.8Å; L146-Y174 HydrophobicContact CD1-CD1 3.94Å; L146-Y174 HydrophobicContact CD1-CE1 4.45Å; L146-Y174 HydrophobicContact CD2-CD1 4.12Å; L146-Y174 HydrophobicContact CD2-CE1 4.2Å; S161-Y174 WeakPolarHBondContact CB-OH 3.28Å; S161-Y174 PolarHBondContact OG-OH 3.15Å; R170-Y174 WeakPolarHBondContact CD-OH 3.28Å; R170-Y174 HydrophobicContact CG-CD2 3.92Å; R170-Y174 HydrophobicContact CG-CE1 4Å; R170-Y174 HydrophobicContact CG-CE2 3.25Å; R170-Y174 WeakPolarHBondContact CG-OH 3.47Å; R170-Y174 PolarHBondContact NH1-OH 3.32Å; R170-Y174 PolarHBondContact O-N 3.48Å; K171-Y174 PolarHBondContact O-N 2.73Å; K171-Y174 VanDerWaalsContact O-N 3.11Å; Y174-R176 PolarHBondContact O-N 3.11Å; Y174-W181 PolarHBondContact O-NE1 2.91Å; Y174-Y197 HydrophobicContact CD2-CD1 4.07Å; Y174-Y197 AromaticContact CD2-CG 3.98Å; Y174-Y197 HydrophobicContact CD2-CG 3.98Å; Y174-Y197 HydrophobicContact CE2-CD1 4.14Å; Y174-Y197 AromaticContact CE2-CD2 3.87Å; Y174-Y197 HydrophobicContact CE2-CD2 3.87Å; Y174-Y197 AromaticContact CE2-CG 3.64Å; Y174-Y197 HydrophobicContact CE2-CG 3.64Å; Y174-M199 HydrophobicContact CD1-CE 4.47Å; Y174-M199 HydrophobicContact CD2-CE 3.81Å; Y174-M199 HydrophobicContact CD2-SD 3.73Å; Y174-M199 HydrophobicContact CE2-CE 4Å; Y174-M199 HydrophobicContact CE2-SD 4.33Å; Y174-M199 HydrophobicContact CG-CE 4.05Å; Y174-M199 HydrophobicContact CG-SD 4.14Å
175A97.2Very high96.4Very high0 Ų040.9 Ų40.90%021%0.206CC..  trans-77.773.8-175.800000110.6K171 V183 L205 D209K171-A175 WeakPolarHBondContact O-CB 3.3Å; K171-A175 PolarHBondContact O-N 3.09Å; A175-V183 HydrophobicContact CB-CG2 4.24Å; A175-L205 HydrophobicContact CB-CD1 4.45Å; A175-L205 HydrophobicContact CB-CD2 4.21Å; A175-D209 HydrophobicContact CB-CB 3.88Å
176R97.2Very high96.4Very high67 Ų6743.4 Ų43.425%0.25322%0.218SC..  trans-129.5129.7172.6-56.6-169.8179.2-168.2-1.6111.3Y174 A178 Y179 E213Y174-R176 PolarHBondContact O-N 3.11Å; R176-A178 PolarHBondContact O-N 3.23Å; R176-Y179 HydrophobicContact CB-CD2 3.73Å; R176-Y179 HydrophobicContact CB-CE2 3.62Å; R176-Y179 HydrophobicContact CG-CD2 4.4Å; R176-Y179 HydrophobicContact CG-CE2 3.84Å; R176-Y179 PolarHBondContact O-N 2.72Å; R176-Y179 VanDerWaalsContact O-N 3.08Å; R176-E213 WeakPolarHBondContact CA-OE1 3.23Å; R176-E213 WeakPolarHBondContact CB-OE1 3.43Å
177T96.7Very high96.4Very high83 Ų8341.5 Ų41.551%0.50922%0.215SC..G310 helixtrans-57.1-30.3176.643.10000112Y179 D180 L205 E213T177-Y179 PolarHBondContact O-N 2.77Å; T177-Y179 VanDerWaalsContact O-N 3.11Å; T177-D180 PolarHBondContact O-N 3.3Å; T177-L205 HydrophobicContact CG2-CD1 4.1Å; T177-E213 WeakPolarHBondContact CB-OE2 3.13Å; T177-E213 WeakPolarHBondContact CG2-OE2 3.15Å; T177-E213 VanDerWaalsContact N-CD 3.29Å; T177-E213 PolarHBondContact N-OE1 2.62Å; T177-E213 PolarHBondContact N-OE2 3.06Å; T177-E213 PolarHBondContact OG1-OE1 3.22Å; T177-E213 VanDerWaalsContact OG1-OE1 3.1Å; T177-E213 PolarHBondContact OG1-OE2 2.76Å
178A97.1Very high96.4Very high76 Ų7641 Ų4163%0.62821%0.21SC*.G310 helixtrans-56.3-25.3176.300000114.4R176R176-A178 PolarHBondContact O-N 3.23Å
179Y98.2Very high96.2Very high5 Ų539.5 Ų39.52%0.0222%0.217CC..G310 helixtrans-91.7-7.2179.2-50.2-46000113.4H143 L146 S150 L173 R176 T177 W181 K201H143-Y179 AromaticContact CE1-CE1 3.84Å; H143-Y179 AromaticContact ND1-CE1 3.54Å; H143-Y179 AromaticContact ND1-CZ 3.56Å; H143-Y179 PolarHBondContact ND1-OH 3.47Å; L146-Y179 HydrophobicContact CB-CD1 4.24Å; L146-Y179 HydrophobicContact CB-CD2 4.43Å; L146-Y179 HydrophobicContact CB-CE1 3.76Å; L146-Y179 HydrophobicContact CB-CE2 3.97Å; L146-Y179 HydrophobicContact CD1-CE2 3.71Å; L146-Y179 HydrophobicContact CG-CE2 4.49Å; S150-Y179 PolarHBondContact OG-O 2.94Å; L173-Y179 WeakPolarHBondContact O-CE2 3.21Å; R176-Y179 HydrophobicContact CB-CD2 3.73Å; R176-Y179 HydrophobicContact CB-CE2 3.62Å; R176-Y179 HydrophobicContact CG-CD2 4.4Å; R176-Y179 HydrophobicContact CG-CE2 3.84Å; R176-Y179 PolarHBondContact O-N 2.72Å; R176-Y179 VanDerWaalsContact O-N 3.08Å; T177-Y179 PolarHBondContact O-N 2.77Å; T177-Y179 VanDerWaalsContact O-N 3.11Å; Y179-W181 VanDerWaalsContact CB-CZ2 3.47Å; Y179-W181 AromaticContact CD2-CE2 3.7Å; Y179-W181 HydrophobicContact CD2-CH2 4.14Å; Y179-W181 AromaticContact CD2-CZ2 3.33Å; Y179-W181 HydrophobicContact CD2-CZ2 3.33Å; Y179-W181 AromaticContact CD2-NE1 3.88Å; Y179-W181 HydrophobicContact CE2-CZ2 4.17Å; Y179-W181 AromaticContact CG-CE2 3.88Å; Y179-W181 AromaticContact CG-CH2 3.96Å; Y179-W181 HydrophobicContact CG-CH2 3.96Å; Y179-W181 AromaticContact CG-CZ2 3.55Å; Y179-W181 HydrophobicContact CG-CZ2 3.55Å; Y179-W181 PolarHBondContact O-N 2.97Å; Y179-K201 PolarHBondContact O-NZ 3.01Å
180D98.3Very high95.4Very high69 Ų6946.9 Ų46.937%0.36925%0.252SS..  trans5057.6177.6173.652000112.1T177 K201 G202T177-D180 PolarHBondContact O-N 3.3Å; D180-K201 WeakPolarHBondContact O-CA 3.45Å; D180-K201 WeakPolarHBondContact O-CD 3.19Å; D180-K201 WeakPolarHBondContact OD2-CE 3.46Å; D180-K201 IonicContact OD2-NZ 2.92Å; D180-K201 PolarHBondContact OD2-NZ 2.96Å; D180-G202 PolarHBondContact O-N 3.04Å
181W98.6Very high94.5Very high2 Ų250.7 Ų50.71%0.00829%0.294CS..BIsolated β-bridgetrans-145.716017357.444.9000112.1L146 I149 L153 F159 Y174 Y179 M199 T200 E203 L205L146-W181 HydrophobicContact CB-CH2 4.05Å; L146-W181 HydrophobicContact CB-CZ2 4.37Å; L146-W181 HydrophobicContact CD2-CH2 3.95Å; L146-W181 HydrophobicContact CD2-CZ2 4.16Å; I149-W181 HydrophobicContact CG2-CZ3 4.18Å; L153-W181 HydrophobicContact CD1-CE3 4.44Å; F159-W181 HydrophobicContact CD1-CH2 4.06Å; F159-W181 HydrophobicContact CD1-CZ3 4.33Å; Y174-W181 PolarHBondContact O-NE1 2.91Å; Y179-W181 VanDerWaalsContact CB-CZ2 3.47Å; Y179-W181 AromaticContact CD2-CE2 3.7Å; Y179-W181 HydrophobicContact CD2-CH2 4.14Å; Y179-W181 AromaticContact CD2-CZ2 3.33Å; Y179-W181 HydrophobicContact CD2-CZ2 3.33Å; Y179-W181 AromaticContact CD2-NE1 3.88Å; Y179-W181 HydrophobicContact CE2-CZ2 4.17Å; Y179-W181 AromaticContact CG-CE2 3.88Å; Y179-W181 AromaticContact CG-CH2 3.96Å; Y179-W181 HydrophobicContact CG-CH2 3.96Å; Y179-W181 AromaticContact CG-CZ2 3.55Å; Y179-W181 HydrophobicContact CG-CZ2 3.55Å; Y179-W181 PolarHBondContact O-N 2.97Å; W181-M199 HydrophobicContact CB-CB 4.14Å; W181-M199 HydrophobicContact CD2-CB 3.7Å; W181-M199 HydrophobicContact CD2-CG 4.02Å; W181-M199 HydrophobicContact CE3-CB 4.16Å; W181-M199 HydrophobicContact CG-CB 3.68Å; W181-M199 HydrophobicContact CG-CG 4.01Å; W181-M199 HydrophobicContact CZ2-CG 4.41Å; W181-T200 WeakPolarHBondContact CA-O 3.21Å; W181-T200 VanDerWaalsContact CB-O 3.26Å; W181-T200 WeakPolarHBondContact CB-O 3.44Å; W181-E203 CarbonylContact C-O 3.56Å; W181-E203 VanDerWaalsContact CA-O 3.28Å; W181-E203 WeakPolarHBondContact CA-O 3.35Å; W181-L205 VanDerWaalsContact O-CD2 3.26Å; W181-L205 WeakPolarHBondContact O-CD2 3.27Å
182S98.6Very high93.5Very high13 Ų1357.3 Ų57.39%0.09132%0.323CS..  trans-80.1168.616362.90000110.5M199 T200 E203 Q204S182-M199 WeakPolarHBondContact O-CA 3.48Å; S182-M199 WeakPolarHBondContact O-CB 3.4Å; S182-M199 WeakPolarHBondContact O-CG 3.35Å; S182-T200 PolarHBondContact N-O 2.62Å; S182-T200 VanDerWaalsContact N-O 3.14Å; S182-T200 PolarHBondContact O-N 2.73Å; S182-E203 WeakPolarHBondContact CB-OE2 3.39Å; S182-E203 PolarHBondContact N-O 2.75Å; S182-E203 VanDerWaalsContact N-O 3.08Å; S182-E203 WeakPolarHBondContact OG-CB 3.23Å; S182-E203 PolarHBondContact OG-OE2 3.26Å; S182-Q204 WeakPolarHBondContact CB-O 3.27Å
183V98.6Very high93.2Very high11 Ų1159.3 Ų59.37%0.06734%0.335CS..  trans-132.7124171.7-172.40000109K171 A175 Y197 M199 L205K171-V183 HydrophobicContact CG-CG1 4.31Å; A175-V183 HydrophobicContact CB-CG2 4.24Å; V183-Y197 HydrophobicContact CG1-CD1 4.44Å; V183-M199 HydrophobicContact CB-CG 4.43Å; V183-M199 HydrophobicContact CG1-CG 4.37Å; V183-M199 HydrophobicContact CG1-SD 4.02Å; V183-M199 HydrophobicContact CG2-CG 3.95Å; V183-L205 HydrophobicContact CG2-CD2 3.91Å
184R97.8Very high93.2Very high96 Ų9662 Ų6236%0.36235%0.345SS..EExtended strand (participates in β ladder)trans-130.4161.9166.965.4-177.9-17384.8-1.8109.9D186 Y197 V198R184-D186 IonicContact NH1-OD2 3.47Å; R184-D186 PolarHBondContact NH1-OD2 3.26Å; R184-D186 VanDerWaalsContact NH1-OD2 3.11Å; R184-Y197 CarbonylContact O-C 3.54Å; R184-Y197 WeakPolarHBondContact O-CA 3.39Å; R184-V198 HydrophobicContact CG-CB 3.84Å; R184-V198 WeakPolarHBondContact CG-O 3.44Å; R184-V198 PolarHBondContact N-O 3.24Å; R184-V198 PolarHBondContact O-N 3.1Å
185H97.4Very high93.2Very high74 Ų7462.4 Ų62.434%0.34335%0.347SS..EExtended strand (participates in β ladder)trans-142.7153.4174.367.5-82.3000111P167 V196 Y197P167-H185 VanDerWaalsContact CG-NE2 3.28Å; P167-H185 WeakPolarHBondContact CG-NE2 3.31Å; H185-V196 CarbonylContact C-O 3.34Å; H185-V196 WeakPolarHBondContact CA-O 3.42Å; H185-Y197 HydrophobicContact CB-CD1 3.58Å; H185-Y197 HydrophobicContact CB-CE1 3.75Å; H185-Y197 HydrophobicContact CB-CG 4.15Å
186D96.3Very high93.3Very high64 Ų6462.4 Ų62.434%0.34235%0.347SS..EExtended strand (participates in β ladder)trans-126.1163.6166.9-67.2-73.5000107.4L39 R184 V196L39-D186 HydrophobicContact CD1-CB 4.22Å; L39-D186 HydrophobicContact CD2-CB 4.17Å; R184-D186 IonicContact NH1-OD2 3.47Å; R184-D186 PolarHBondContact NH1-OD2 3.26Å; R184-D186 VanDerWaalsContact NH1-OD2 3.11Å; D186-V196 PolarHBondContact N-O 2.84Å; D186-V196 PolarHBondContact O-N 3.39Å
187S95.2Very high93.3Very high54 Ų5459.2 Ų59.238%0.37834%0.335SS..EExtended strand (participates in β ladder)trans-119.1159.1173.5660000112.4E193 Y194S187-E193 WeakPolarHBondContact CB-OE1 3.48Å; S187-E193 PolarHBondContact OG-OE1 3.41Å; S187-Y194 CarbonylContact C-O 3.37Å; S187-Y194 WeakPolarHBondContact CA-O 3.05Å; S187-Y194 WeakPolarHBondContact CB-O 3.48Å
188Y94.4Very high93.4Very high16 Ų1655.3 Ų55.36%0.06331%0.31CS..EExtended strand (participates in β ladder)trans-151.8171.2176.373.7-78.2000111L30 F36 L39 I162 Y194 V196L30-Y188 WeakPolarHBondContact O-CE2 3.39Å; L30-Y188 PolarHBondContact O-OH 2.78Å; F36-Y188 HydrophobicContact CB-CD1 4.26Å; F36-Y188 HydrophobicContact CB-CD2 4.19Å; F36-Y188 HydrophobicContact CB-CE1 4.25Å; F36-Y188 HydrophobicContact CB-CE2 4.21Å; F36-Y188 HydrophobicContact CB-CG 4.22Å; F36-Y188 HydrophobicContact CD1-CD2 4.46Å; F36-Y188 HydrophobicContact CD1-CE1 4.4Å; F36-Y188 AromaticContact CD1-CE2 3.7Å; F36-Y188 HydrophobicContact CD1-CE2 3.7Å; F36-Y188 AromaticContact CD1-CZ 3.67Å; F36-Y188 HydrophobicContact CG-CE2 4.44Å; L39-Y188 HydrophobicContact CD1-CD1 4.41Å; I162-Y188 HydrophobicContact CG2-CE1 3.97Å; I162-Y188 WeakPolarHBondContact CG2-OH 3.35Å; Y188-Y194 HydrophobicContact CD2-CD2 4.43Å; Y188-Y194 VanDerWaalsContact CE1-CB 3.46Å; Y188-Y194 AromaticContact CE2-CD2 3.74Å; Y188-Y194 HydrophobicContact CE2-CD2 3.74Å; Y188-Y194 HydrophobicContact CE2-CG 4.38Å; Y188-Y194 VanDerWaalsContact CZ-CB 3.47Å; Y188-Y194 AromaticContact CZ-CD2 3.89Å; Y188-Y194 PolarHBondContact N-O 3.16Å; Y188-Y194 PolarHBondContact O-N 3.09Å; Y188-V196 HydrophobicContact CD1-CG2 3.65Å; Y188-V196 HydrophobicContact CE1-CG2 3.59Å
189G87.7Confident93.5Very high48 Ų4851.7 Ų51.750%0.49528%0.281SS..  trans106.3147.2-178.100000111.9
190E75.4Confident93.5Very high202 Ų20251.8 Ų51.894%0.94428%0.282SS*.SBendtrans-104.4119.2173.5-67.6-173.5177.700108.6F192E190-F192 VanDerWaalsContact C-N 3.3Å; E190-F192 PolarHBondContact O-N 2.99Å; E190-F192 VanDerWaalsContact O-N 3.16Å
191G76.1Confident93.6Very high88 Ų8850 Ų5091%0.90727%0.271SS*.SBendtrans86.2-47.5-179.800000114.7
192F74.7Confident93.5Very high161 Ų16152.1 Ų52.171%0.70629%0.293SS*.SBendtrans-109.3121.5169.7-77.6-82.1000110.1E190E190-F192 VanDerWaalsContact C-N 3.3Å; E190-F192 PolarHBondContact O-N 2.99Å; E190-F192 VanDerWaalsContact O-N 3.16Å
193E89.3Confident93.5Very high108 Ų10856.1 Ų56.151%0.50531%0.31SS..  trans-85.4124.5-178.4-167.5172.2-146.800110.9S187 F195S187-E193 WeakPolarHBondContact CB-OE1 3.48Å; S187-E193 PolarHBondContact OG-OE1 3.41Å; E193-F195 HydrophobicContact CG-CE1 4.2Å; E193-F195 HydrophobicContact CG-CE2 4.33Å; E193-F195 HydrophobicContact CG-CZ 3.87Å
194Y95.8Very high93.5Very high65 Ų6562.3 Ų62.326%0.25534%0.339SS..EExtended strand (participates in β ladder)trans-112.4158.1169.5-56.1-49.9000109.5L30 F164 S187 Y188L30-Y194 HydrophobicContact CB-CD1 4.46Å; L30-Y194 HydrophobicContact CB-CD2 4.39Å; L30-Y194 HydrophobicContact CB-CG 4.34Å; L30-Y194 HydrophobicContact CD2-CD1 3.9Å; L30-Y194 HydrophobicContact CD2-CE1 3.71Å; F164-Y194 HydrophobicContact CB-CD1 3.97Å; F164-Y194 HydrophobicContact CB-CE1 4.27Å; S187-Y194 CarbonylContact C-O 3.37Å; S187-Y194 WeakPolarHBondContact CA-O 3.05Å; S187-Y194 WeakPolarHBondContact CB-O 3.48Å; Y188-Y194 HydrophobicContact CD2-CD2 4.43Å; Y188-Y194 VanDerWaalsContact CE1-CB 3.46Å; Y188-Y194 AromaticContact CE2-CD2 3.74Å; Y188-Y194 HydrophobicContact CE2-CD2 3.74Å; Y188-Y194 HydrophobicContact CE2-CG 4.38Å; Y188-Y194 VanDerWaalsContact CZ-CB 3.47Å; Y188-Y194 AromaticContact CZ-CD2 3.89Å; Y188-Y194 PolarHBondContact N-O 3.16Å; Y188-Y194 PolarHBondContact O-N 3.09Å
195F97.4Very high93.5Very high9 Ų958.8 Ų58.84%0.03933%0.327CS..EExtended strand (participates in β ladder)trans-119.5137.7-173.1-60.3-85.2000110.9I162 T163 A165 Q166 P167 E193 Y197I162-F195 WeakPolarHBondContact CA-O 3.36Å; T163-F195 PolarHBondContact N-O 3.46Å; T163-F195 PolarHBondContact O-N 2.95Å; A165-F195 WeakPolarHBondContact O-CD2 3.48Å; Q166-F195 HydrophobicContact CB-CE2 4.22Å; Q166-F195 HydrophobicContact CB-CZ 4.34Å; Q166-F195 HydrophobicContact CG-CE2 3.61Å; Q166-F195 HydrophobicContact CG-CZ 3.79Å; P167-F195 HydrophobicContact CG-CD1 4.16Å; P167-F195 HydrophobicContact CG-CE1 4.16Å; E193-F195 HydrophobicContact CG-CE1 4.2Å; E193-F195 HydrophobicContact CG-CE2 4.33Å; E193-F195 HydrophobicContact CG-CZ 3.87Å; F195-Y197 HydrophobicContact CB-CD2 4.21Å; F195-Y197 HydrophobicContact CB-CE2 3.49Å; F195-Y197 VanDerWaalsContact CB-CE2 3.49Å; F195-Y197 HydrophobicContact CG-CE2 4.4Å
196V98.1Very high93.5Very high0 Ų057.2 Ų57.20%032%0.324CS..EExtended strand (participates in β ladder)trans-111109.4168-177.10000107.8F36 L39 V160 S161 I162 H185 D186 Y188 V198F36-V196 HydrophobicContact CB-CG2 4.41Å; L39-V196 HydrophobicContact CD1-CB 4.26Å; L39-V196 HydrophobicContact CD1-CG2 3.78Å; V160-V196 HydrophobicContact CG1-CG1 3.63Å; S161-V196 CarbonylContact O-C 3.01Å; S161-V196 WeakPolarHBondContact O-CA 3.48Å; I162-V196 HydrophobicContact CG1-CG1 4.46Å; I162-V196 HydrophobicContact CG1-CG2 4.25Å; H185-V196 CarbonylContact C-O 3.34Å; H185-V196 WeakPolarHBondContact CA-O 3.42Å; D186-V196 PolarHBondContact N-O 2.84Å; D186-V196 PolarHBondContact O-N 3.39Å; Y188-V196 HydrophobicContact CD1-CG2 3.65Å; Y188-V196 HydrophobicContact CE1-CG2 3.59Å; V196-V198 HydrophobicContact CG1-CG2 4.33Å
197Y98.6Very high93.6Very high0 Ų059.9 Ų59.90%035%0.345CS..EExtended strand (participates in β ladder)trans-90140.3170.9-60.6-94.3000109.8V160 S161 T163 A165 Q166 P167 R170 K171 Y174 V183 R184 H185 F195V160-Y197 VanDerWaalsContact CA-O 3.31Å; V160-Y197 WeakPolarHBondContact CA-O 3.47Å; S161-Y197 PolarHBondContact N-O 3.42Å; S161-Y197 PolarHBondContact O-N 3.36Å; T163-Y197 HydrophobicContact CG2-CD2 3.79Å; T163-Y197 HydrophobicContact CG2-CE2 3.42Å; T163-Y197 VanDerWaalsContact CG2-CE2 3.42Å; A165-Y197 PolarHBondContact O-OH 2.86Å; Q166-Y197 PolarHBondContact O-OH 3.27Å; P167-Y197 WeakPolarHBondContact CA-OH 3.42Å; P167-Y197 HydrophobicContact CB-CE1 4.44Å; P167-Y197 WeakPolarHBondContact CD-OH 3.39Å; P167-Y197 HydrophobicContact CG-CE1 4.46Å; R170-Y197 HydrophobicContact CB-CE1 4.47Å; R170-Y197 HydrophobicContact CB-CE2 4.11Å; R170-Y197 HydrophobicContact CG-CD2 4.41Å; R170-Y197 HydrophobicContact CG-CE2 4.05Å; K171-Y197 HydrophobicContact CG-CD1 4.29Å; K171-Y197 HydrophobicContact CG-CE1 3.79Å; Y174-Y197 HydrophobicContact CD2-CD1 4.07Å; Y174-Y197 AromaticContact CD2-CG 3.98Å; Y174-Y197 HydrophobicContact CD2-CG 3.98Å; Y174-Y197 HydrophobicContact CE2-CD1 4.14Å; Y174-Y197 AromaticContact CE2-CD2 3.87Å; Y174-Y197 HydrophobicContact CE2-CD2 3.87Å; Y174-Y197 AromaticContact CE2-CG 3.64Å; Y174-Y197 HydrophobicContact CE2-CG 3.64Å; V183-Y197 HydrophobicContact CG1-CD1 4.44Å; R184-Y197 CarbonylContact O-C 3.54Å; R184-Y197 WeakPolarHBondContact O-CA 3.39Å; H185-Y197 HydrophobicContact CB-CD1 3.58Å; H185-Y197 HydrophobicContact CB-CE1 3.75Å; H185-Y197 HydrophobicContact CB-CG 4.15Å; F195-Y197 HydrophobicContact CB-CD2 4.21Å; F195-Y197 HydrophobicContact CB-CE2 3.49Å; F195-Y197 VanDerWaalsContact CB-CE2 3.49Å; F195-Y197 HydrophobicContact CG-CE2 4.4Å
198V98.7Very high93.7Very high0 Ų064 Ų640%036%0.358CS..EExtended strand (participates in β ladder)trans-127.6120.5176.4-1720000108.2I43 R158 F159 R184 V196I43-V198 HydrophobicContact CD1-CG2 3.48Å; I43-V198 VanDerWaalsContact CD1-CG2 3.48Å; I43-V198 HydrophobicContact CG1-CG2 4.4Å; I43-V198 HydrophobicContact CG2-CG1 4.11Å; R158-V198 HydrophobicContact CB-CG1 4.35Å; R158-V198 HydrophobicContact CG-CG1 4.48Å; F159-V198 WeakPolarHBondContact O-CA 3.31Å; R184-V198 HydrophobicContact CG-CB 3.84Å; R184-V198 WeakPolarHBondContact CG-O 3.44Å; R184-V198 PolarHBondContact N-O 3.24Å; R184-V198 PolarHBondContact O-N 3.1Å; V196-V198 HydrophobicContact CG1-CG2 4.33Å
199M98.8Very high93.9Very high0 Ų063.4 Ų63.40%036%0.356CS..EExtended strand (participates in β ladder)trans-111120.3175.8-74.973.77000109.6R158 F159 Y174 W181 S182 V183R158-M199 CarbonylContact C-O 3.56Å; R158-M199 VanDerWaalsContact CA-O 3.27Å; R158-M199 WeakPolarHBondContact CA-O 3.13Å; F159-M199 HydrophobicContact CB-CB 4.28Å; F159-M199 HydrophobicContact CB-CE 4.28Å; F159-M199 HydrophobicContact CD1-CE 2.97Å; F159-M199 HydrophobicContact CE1-CE 3.23Å; F159-M199 HydrophobicContact CG-CE 3.76Å; F159-M199 HydrophobicContact CZ-CE 4.22Å; F159-M199 PolarHBondContact N-O 3.19Å; F159-M199 PolarHBondContact O-N 3.14Å; Y174-M199 HydrophobicContact CD1-CE 4.47Å; Y174-M199 HydrophobicContact CD2-CE 3.81Å; Y174-M199 HydrophobicContact CD2-SD 3.73Å; Y174-M199 HydrophobicContact CE2-CE 4Å; Y174-M199 HydrophobicContact CE2-SD 4.33Å; Y174-M199 HydrophobicContact CG-CE 4.05Å; Y174-M199 HydrophobicContact CG-SD 4.14Å; W181-M199 HydrophobicContact CB-CB 4.14Å; W181-M199 HydrophobicContact CD2-CB 3.7Å; W181-M199 HydrophobicContact CD2-CG 4.02Å; W181-M199 HydrophobicContact CE3-CB 4.16Å; W181-M199 HydrophobicContact CG-CB 3.68Å; W181-M199 HydrophobicContact CG-CG 4.01Å; W181-M199 HydrophobicContact CZ2-CG 4.41Å; S182-M199 WeakPolarHBondContact O-CA 3.48Å; S182-M199 WeakPolarHBondContact O-CB 3.4Å; S182-M199 WeakPolarHBondContact O-CG 3.35Å; V183-M199 HydrophobicContact CB-CG 4.43Å; V183-M199 HydrophobicContact CG1-CG 4.37Å; V183-M199 HydrophobicContact CG1-SD 4.02Å; V183-M199 HydrophobicContact CG2-CG 3.95Å
200T98.8Very high94.3Very high7 Ų762.8 Ų62.84%0.04335%0.346CS..EExtended strand (participates in β ladder)trans-104116.4-177.6-500000110.4R158 W181 S182 G202 E203R158-T200 HydrophobicContact CG-CG2 4.41Å; W181-T200 WeakPolarHBondContact CA-O 3.21Å; W181-T200 VanDerWaalsContact CB-O 3.26Å; W181-T200 WeakPolarHBondContact CB-O 3.44Å; S182-T200 PolarHBondContact N-O 2.62Å; S182-T200 VanDerWaalsContact N-O 3.14Å; S182-T200 PolarHBondContact O-N 2.73Å; T200-G202 PolarHBondContact O-N 3.22Å; T200-E203 WeakPolarHBondContact CB-OE2 3.09Å; T200-E203 HydrophobicContact CG2-CG 3.97Å; T200-E203 PolarHBondContact O-N 3.21Å
201K98.7Very high95.3Very high32 Ų3255.4 Ų55.414%0.13932%0.32CS..BIsolated β-bridgetrans-61.9131.2-178.2-173.674.7-168.6164.40111.7S150 L153 K154 G156 G157 Y179 D180 E203S150-K201 PolarHBondContact OG-NZ 3.21Å; L153-K201 HydrophobicContact CB-CB 4.3Å; L153-K201 HydrophobicContact CB-CD 4.42Å; L153-K201 HydrophobicContact CB-CG 4.35Å; L153-K201 HydrophobicContact CD1-CB 4.4Å; K154-K201 WeakPolarHBondContact O-CB 3.37Å; G156-K201 WeakPolarHBondContact CA-O 3.39Å; G156-K201 PolarHBondContact N-O 3.41Å; G157-K201 WeakPolarHBondContact O-CB 3.43Å; G157-K201 PolarHBondContact O-N 2.78Å; Y179-K201 PolarHBondContact O-NZ 3.01Å; D180-K201 WeakPolarHBondContact O-CA 3.45Å; D180-K201 WeakPolarHBondContact O-CD 3.19Å; D180-K201 WeakPolarHBondContact OD2-CE 3.46Å; D180-K201 IonicContact OD2-NZ 2.92Å; D180-K201 PolarHBondContact OD2-NZ 2.96Å; K201-E203 VanDerWaalsContact C-N 3.32Å
202G98.3Very high96.2Very high46 Ų4652.4 Ų52.447%0.47428%0.283SS..THydrogen-bonded Turntrans85.4-5179.700000114.9D180 T200D180-G202 PolarHBondContact O-N 3.04Å; T200-G202 PolarHBondContact O-N 3.22Å
203E98.3Very high97.2Very high98 Ų9845.5 Ų45.546%0.45825%0.253SS..PPolyproline II helixtrans-87152168.2-66.3-176.5176.900110.6W181 S182 T200 K201W181-E203 CarbonylContact C-O 3.56Å; W181-E203 VanDerWaalsContact CA-O 3.28Å; W181-E203 WeakPolarHBondContact CA-O 3.35Å; S182-E203 WeakPolarHBondContact CB-OE2 3.39Å; S182-E203 PolarHBondContact N-O 2.75Å; S182-E203 VanDerWaalsContact N-O 3.08Å; S182-E203 WeakPolarHBondContact OG-CB 3.23Å; S182-E203 PolarHBondContact OG-OE2 3.26Å; T200-E203 WeakPolarHBondContact CB-OE2 3.09Å; T200-E203 HydrophobicContact CG2-CG 3.97Å; T200-E203 PolarHBondContact O-N 3.21Å; K201-E203 VanDerWaalsContact C-N 3.32Å
204Q97.6Very high97.5Very high141 Ų14145.1 Ų45.166%0.65925%0.251SS*.PPolyproline II helixtrans-83.1154.1179.1-62.4-61.9-55.200111.3S182S182-Q204 WeakPolarHBondContact CB-O 3.27Å
205L98.3Very high97.3Very high21 Ų2148.5 Ų48.511%0.1126%0.263CS..PPolyproline II helixtrans-58.3147.8166.9-65.7-177.6000110.6A175 T177 W181 V183 D209 A210A175-L205 HydrophobicContact CB-CD1 4.45Å; A175-L205 HydrophobicContact CB-CD2 4.21Å; T177-L205 HydrophobicContact CG2-CD1 4.1Å; W181-L205 VanDerWaalsContact O-CD2 3.26Å; W181-L205 WeakPolarHBondContact O-CD2 3.27Å; V183-L205 HydrophobicContact CG2-CD2 3.91Å; L205-D209 HydrophobicContact CB-CB 4.01Å; L205-D209 HydrophobicContact CD1-CB 4.5Å; L205-D209 HydrophobicContact CD2-CB 4.19Å; L205-D209 HydrophobicContact CG-CB 4.47Å; L205-A210 HydrophobicContact CB-CB 4.35Å
206S98.1Very high96.9Very high42 Ų4250.7 Ų50.729%0.29428%0.275SS..PPolyproline II helixtrans-63.1157.8167.973.90000110.2E208 D209 A210S206-E208 PolarHBondContact O-N 2.83Å; S206-D209 PolarHBondContact O-N 3.27Å; S206-D209 VanDerWaalsContact O-N 3.08Å; S206-D209 WeakPolarHBondContact OG-CB 3.33Å; S206-D209 VanDerWaalsContact OG-CG 3.24Å; S206-D209 PolarHBondContact OG-N 2.71Å; S206-D209 VanDerWaalsContact OG-N 3.13Å; S206-D209 PolarHBondContact OG-OD2 3.01Å; S206-A210 WeakPolarHBondContact O-CB 3.04Å; S206-A210 PolarHBondContact O-N 2.81Å
207P97.9Very high96.4Very high119 Ų11956.6 Ų56.677%0.77331%0.306SS*.Hα-helixtrans-55.3-35.1175.5-27.135.5000113.4A211P207-A211 VanDerWaalsContact O-CB 3.3Å; P207-A211 WeakPolarHBondContact O-CB 3.4Å; P207-A211 PolarHBondContact O-N 2.86Å
208E97.2Very high95.7Very high142 Ų14263.3 Ų63.366%0.66434%0.337SS*.Hα-helixtrans-66.5-44.6176.1-176-176.4-178.300111.8S206 A211 L212S206-E208 PolarHBondContact O-N 2.83Å; E208-A211 PolarHBondContact O-N 3.11Å; E208-L212 WeakPolarHBondContact O-CB 3.47Å; E208-L212 PolarHBondContact O-N 2.97Å
209D97.6Very high94.4Very high3 Ų369.1 Ų69.12%0.01637%0.365CS..Hα-helixtrans-70.2-37.4179.5-72-43.9000112.4K171 A175 L205 S206 L212 E213K171-D209 WeakPolarHBondContact CE-OD1 3.3Å; K171-D209 IonicContact NZ-OD1 3.11Å; K171-D209 PolarHBondContact NZ-OD1 3.03Å; K171-D209 IonicContact NZ-OD2 3.7Å; K171-D209 PolarHBondContact NZ-OD2 3.25Å; A175-D209 HydrophobicContact CB-CB 3.88Å; L205-D209 HydrophobicContact CB-CB 4.01Å; L205-D209 HydrophobicContact CD1-CB 4.5Å; L205-D209 HydrophobicContact CD2-CB 4.19Å; L205-D209 HydrophobicContact CG-CB 4.47Å; S206-D209 PolarHBondContact O-N 3.27Å; S206-D209 VanDerWaalsContact O-N 3.08Å; S206-D209 WeakPolarHBondContact OG-CB 3.33Å; S206-D209 VanDerWaalsContact OG-CG 3.24Å; S206-D209 PolarHBondContact OG-N 2.71Å; S206-D209 VanDerWaalsContact OG-N 3.13Å; S206-D209 PolarHBondContact OG-OD2 3.01Å; D209-L212 WeakPolarHBondContact O-CB 3.47Å; D209-L212 PolarHBondContact O-N 3.42Å; D209-E213 PolarHBondContact O-N 2.95Å
210A97.1Very high92.3Very high34 Ų3474.1 Ų74.128%0.28140%0.397SS..Hα-helixtrans-64.3-42.3172.100000111.3L205 S206 L212 E213 Q214L205-A210 HydrophobicContact CB-CB 4.35Å; S206-A210 WeakPolarHBondContact O-CB 3.04Å; S206-A210 PolarHBondContact O-N 2.81Å; A210-L212 VanDerWaalsContact C-N 3.3Å; A210-L212 PolarHBondContact O-N 2.97Å; A210-E213 PolarHBondContact O-N 2.82Å; A210-Q214 WeakPolarHBondContact O-CG 3.4Å; A210-Q214 PolarHBondContact O-N 3.09Å
211A96.4Very high90.3Very high48 Ų4878.9 Ų78.940%0.39744%0.437SS..Hα-helixtrans-66.7-31.6174.200000112.5P207 E208 R215P207-A211 VanDerWaalsContact O-CB 3.3Å; P207-A211 WeakPolarHBondContact O-CB 3.4Å; P207-A211 PolarHBondContact O-N 2.86Å; E208-A211 PolarHBondContact O-N 3.11Å; A211-R215 WeakPolarHBondContact O-CG 3.12Å; A211-R215 PolarHBondContact O-N 3.3Å; A211-R215 VanDerWaalsContact O-N 3.14Å; A211-R215 PolarHBondContact O-NE 2.92Å
212L94.9Very high87.7Confident24 Ų2481.9 Ų81.913%0.12646%0.462CS..Hα-helixtrans-63.9-48.1170.8178.762.7000111.3K171 R172 E208 D209 A210 Q214 R215 L216K171-L212 HydrophobicContact CB-CD2 4.22Å; R172-L212 HydrophobicContact CG-CD1 4.3Å; R172-L212 HydrophobicContact CG-CD2 4.26Å; E208-L212 WeakPolarHBondContact O-CB 3.47Å; E208-L212 PolarHBondContact O-N 2.97Å; D209-L212 WeakPolarHBondContact O-CB 3.47Å; D209-L212 PolarHBondContact O-N 3.42Å; A210-L212 VanDerWaalsContact C-N 3.3Å; A210-L212 PolarHBondContact O-N 2.97Å; L212-Q214 PolarHBondContact O-N 3.24Å; L212-R215 PolarHBondContact O-N 3.38Å; L212-L216 HydrophobicContact CD1-CD1 4.19Å; L212-L216 HydrophobicContact CD1-CG 4.38Å; L212-L216 HydrophobicContact CG-CD1 4.1Å; L212-L216 WeakPolarHBondContact O-CG 3.22Å; L212-L216 PolarHBondContact O-N 3.19Å; L212-L216 VanDerWaalsContact O-N 3.14Å
213E95.4Very high85Confident17 Ų1787.9 Ų87.98%0.07948%0.478CS..Hα-helixtrans-57-48.4176.2-175.8176.8-142.300111.5R176 T177 D209 A210 R215 L216 L217R176-E213 WeakPolarHBondContact CA-OE1 3.23Å; R176-E213 WeakPolarHBondContact CB-OE1 3.43Å; T177-E213 WeakPolarHBondContact CB-OE2 3.13Å; T177-E213 WeakPolarHBondContact CG2-OE2 3.15Å; T177-E213 VanDerWaalsContact N-CD 3.29Å; T177-E213 PolarHBondContact N-OE1 2.62Å; T177-E213 PolarHBondContact N-OE2 3.06Å; T177-E213 PolarHBondContact OG1-OE1 3.22Å; T177-E213 VanDerWaalsContact OG1-OE1 3.1Å; T177-E213 PolarHBondContact OG1-OE2 2.76Å; D209-E213 PolarHBondContact O-N 2.95Å; A210-E213 PolarHBondContact O-N 2.82Å; E213-R215 PolarHBondContact O-N 2.83Å; E213-L216 PolarHBondContact O-N 3.04Å; E213-L217 HydrophobicContact CG-CD1 4.06Å; E213-L217 HydrophobicContact CG-CG 4.49Å; E213-L217 WeakPolarHBondContact O-CG 3.06Å; E213-L217 PolarHBondContact O-N 2.64Å; E213-L217 VanDerWaalsContact O-N 3.08Å
214Q94.8Very high82.3Confident99 Ų9989 Ų8946%0.46349%0.494SS..Hα-helixtrans-58.6-46.1179.7-68.8-59.2-44.900112.1A210 L212 L216 L217 E218A210-Q214 WeakPolarHBondContact O-CG 3.4Å; A210-Q214 PolarHBondContact O-N 3.09Å; L212-Q214 PolarHBondContact O-N 3.24Å; Q214-L216 VanDerWaalsContact C-N 3.3Å; Q214-L216 PolarHBondContact O-N 3.2Å; Q214-L217 PolarHBondContact O-N 3.39Å; Q214-L217 VanDerWaalsContact O-N 3.11Å; Q214-E218 WeakPolarHBondContact O-CB 3.47Å; Q214-E218 WeakPolarHBondContact O-CG 3.46Å; Q214-E218 PolarHBondContact O-N 2.9Å
215R92.9Very high79.7Confident137 Ų13786.7 Ų86.752%0.51750%0.498SS..Hα-helixtrans-58.1-42.4176.8-74.8-179.6-66.7166.7-1.3112.5A211 L212 E213 L217 E218 E219A211-R215 WeakPolarHBondContact O-CG 3.12Å; A211-R215 PolarHBondContact O-N 3.3Å; A211-R215 VanDerWaalsContact O-N 3.14Å; A211-R215 PolarHBondContact O-NE 2.92Å; L212-R215 PolarHBondContact O-N 3.38Å; E213-R215 PolarHBondContact O-N 2.83Å; R215-L217 VanDerWaalsContact C-N 3.28Å; R215-L217 PolarHBondContact O-N 2.86Å; R215-E218 PolarHBondContact O-N 3.14Å; R215-E219 WeakPolarHBondContact O-CG 3.06Å; R215-E219 PolarHBondContact O-N 3.3Å
216L88.8Confident76.7Confident55 Ų5591 Ų9129%0.28853%0.53SS..Hα-helixtrans-69.6-24.6179.6-66.5169.7000113.1R172 L212 E213 Q214R172-L216 HydrophobicContact CB-CD1 3.76Å; R172-L216 HydrophobicContact CG-CD1 4.11Å; L212-L216 HydrophobicContact CD1-CD1 4.19Å; L212-L216 HydrophobicContact CD1-CG 4.38Å; L212-L216 HydrophobicContact CG-CD1 4.1Å; L212-L216 WeakPolarHBondContact O-CG 3.22Å; L212-L216 PolarHBondContact O-N 3.19Å; L212-L216 VanDerWaalsContact O-N 3.14Å; E213-L216 PolarHBondContact O-N 3.04Å; Q214-L216 VanDerWaalsContact C-N 3.3Å; Q214-L216 PolarHBondContact O-N 3.2Å
217L87.6Confident73.5Confident123 Ų12394.6 Ų94.664%0.64455%0.554SS**Hα-helixtrans-83-30174.1-67.6172.9000112.5E213 Q214 R215E213-L217 HydrophobicContact CG-CD1 4.06Å; E213-L217 HydrophobicContact CG-CG 4.49Å; E213-L217 WeakPolarHBondContact O-CG 3.06Å; E213-L217 PolarHBondContact O-N 2.64Å; E213-L217 VanDerWaalsContact O-N 3.08Å; Q214-L217 PolarHBondContact O-N 3.39Å; Q214-L217 VanDerWaalsContact O-N 3.11Å; R215-L217 VanDerWaalsContact C-N 3.28Å; R215-L217 PolarHBondContact O-N 2.86Å
218E83.7Confident70.7Confident141 Ų14194.3 Ų94.366%0.65955%0.552SS**Hα-helixtrans-85.3-25.5-179.5-71.9175.9174.600113.5Q214 R215 P220Q214-E218 WeakPolarHBondContact O-CB 3.47Å; Q214-E218 WeakPolarHBondContact O-CG 3.46Å; Q214-E218 PolarHBondContact O-N 2.9Å; R215-E218 PolarHBondContact O-N 3.14Å; E218-P220 VanDerWaalsContact O-CD 3.31Å; E218-P220 WeakPolarHBondContact O-CD 3.28Å; E218-P220 VanDerWaalsContact O-N 3.12Å
219E71.5Confident67.9Low123 Ų12392.6 Ų92.658%0.57555%0.552SS**SBendtrans-56.2116.7172.3-84.7175.5-173.700108.8R215 A221R215-E219 WeakPolarHBondContact O-CG 3.06Å; R215-E219 PolarHBondContact O-N 3.3Å; E219-A221 PolarHBondContact O-N 2.63Å
220P54.6Low65.2Low105 Ų10598.7 Ų98.768%0.68259%0.591SS**  trans-55.7144.7171.3-14.426000107.4E218 S222E218-P220 VanDerWaalsContact O-CD 3.31Å; E218-P220 WeakPolarHBondContact O-CD 3.28Å; E218-P220 VanDerWaalsContact O-N 3.12Å; P220-S222 PolarHBondContact O-N 3.15Å
221A56.1Low62.6Low106 Ų106104.8 Ų104.888%0.87661%0.614SS**  trans-56.390.8161.200000106.9E219 Q223E219-A221 PolarHBondContact O-N 2.63Å; A221-Q223 PolarHBondContact O-N 2.96Å
222S44.4Very low60.3Low95 Ų95110.3 Ų110.366%0.66464%0.637SS**PPolyproline II helixtrans-63.1127.4-172.436.50000106.4P220P220-S222 PolarHBondContact O-N 3.15Å
223Q42.6Very low57.9Low173 Ų173116.7 Ų116.781%0.80867%0.666SS**PPolyproline II helixtrans-48.1142.8167.9-70.5-180-16.100108.3A221 A225A221-Q223 PolarHBondContact O-N 2.96Å; Q223-A225 PolarHBondContact O-N 2.82Å
224P40.3Very low55.5Low122 Ų122125.1 Ų125.179%0.79271%0.705SS**PPolyproline II helixtrans-50.9120.6-178.920.3-30.7000107.9S226P224-S226 PolarHBondContact O-N 3.16Å
225A42.7Very low53.4Low92 Ų92127.9 Ų127.976%0.7672%0.723SS**PPolyproline II helixtrans-49.6118.3172.200000106.3Q223 C227Q223-A225 PolarHBondContact O-N 2.82Å; A225-C227 VanDerWaalsContact C-N 3.32Å; A225-C227 PolarHBondContact O-N 2.97Å
226S37.1Very low51.2Low111 Ų111127.4 Ų127.478%0.77673%0.731SS**  trans-57.1105.517152.10000105.8P224 P228P224-S226 PolarHBondContact O-N 3.16Å; S226-P228 VanDerWaalsContact O-CD 3.23Å; S226-P228 WeakPolarHBondContact O-CD 3.23Å
227C30.5Very low49.6Very low117 Ų117129.2 Ų129.279%0.79174%0.741SS**PPolyproline II helixtrans-54.8116172-155.10000105.6A225 T229A225-C227 VanDerWaalsContact C-N 3.32Å; A225-C227 PolarHBondContact O-N 2.97Å; C227-T229 PolarHBondContact O-N 3.04Å
228P38.3Very low47.6Very low113 Ų113131.1 Ų131.173%0.73474%0.744SS**PPolyproline II helixtrans-59.4119.6171.2-13.827.4000105.4S226S226-P228 VanDerWaalsContact O-CD 3.23Å; S226-P228 WeakPolarHBondContact O-CD 3.23Å
229T39.6Very low45.9Very low107 Ų107130.5 Ų130.566%0.65675%0.745SS**PPolyproline II helixtrans-49.8129.2163.832.80000107.4C227 Q231C227-T229 PolarHBondContact O-N 3.04Å; T229-Q231 VanDerWaalsContact C-N 3.29Å; T229-Q231 PolarHBondContact O-N 2.8Å
230P40.3Very low44.8Very low131 Ų131129.2 Ų129.285%0.85175%0.748SS**  trans-66.297.9175.125.9-30.1000107.2
231Q42.9Very low44.5Very low162 Ų162130.6 Ų130.676%0.75775%0.75SS**  trans-103.7104.2158.9-75.9-173.8-2600105.3T229T229-Q231 VanDerWaalsContact C-N 3.29Å; T229-Q231 PolarHBondContact O-N 2.8Å
232D48.2Very low44.5Very low163 Ų163131 Ų13187%0.87274%0.736SS**  trans49.278.3156.5-52.8-27000116.6
233E43Very low44.4Very low159 Ų159134 Ų13474%0.74375%0.745SS**  trans-119.872154.1-73.6-166.1-166.200109.1N236E233-N236 PolarHBondContact OE2-ND2 3.48Å
234E46.3Very low44.3Very low194 Ų194137.2 Ų137.291%0.90777%0.766SS**  trans-68.2131.4140.9-75.8-177.8165.100106.1
235D49.8Very low44.5Very low156 Ų156138 Ų13883%0.83477%0.765SS**  trans102.242.7165-126.319.1000119.7
236N46.3Very low44.6Very low127 Ų127140.4 Ų140.468%0.67977%0.765SS**  trans-130.168.9159-89.6-39.6000111.9E233 F238E233-N236 PolarHBondContact OE2-ND2 3.48Å; N236-F238 PolarHBondContact O-N 3.08Å
237D55.3Low45.1Very low94 Ų94142 Ų14250%0.50377%0.765SS.*  trans-77.3103.6167.5-167.2-7.4000110L239 C240D237-L239 PolarHBondContact O-N 3.4Å; D237-L239 VanDerWaalsContact O-N 3.11Å; D237-L239 WeakPolarHBondContact OD1-CB 3.39Å; D237-L239 PolarHBondContact OD1-N 3.26Å; D237-L239 VanDerWaalsContact OD1-N 3.08Å; D237-C240 PolarHBondContact O-N 3.06Å
238F46.7Very low45.9Very low162 Ų162143.5 Ų143.571%0.71176%0.763SS**G310 helixtrans-55-25.5177.1179.3-99.7000112.9N236 C240N236-F238 PolarHBondContact O-N 3.08Å; F238-C240 VanDerWaalsContact C-N 3.28Å; F238-C240 PolarHBondContact O-N 3.11Å
239L48.4Very low46.4Very low129 Ų129145.4 Ų145.468%0.67577%0.765SS**G310 helixtrans-73-16.9179-68.9167.1000113.5D237 N241D237-L239 PolarHBondContact O-N 3.4Å; D237-L239 VanDerWaalsContact O-N 3.11Å; D237-L239 WeakPolarHBondContact OD1-CB 3.39Å; D237-L239 PolarHBondContact OD1-N 3.26Å; D237-L239 VanDerWaalsContact OD1-N 3.08Å; L239-N241 VanDerWaalsContact C-N 3.34Å
240C47.2Very low46.8Very low95 Ų95147.9 Ų147.964%0.64277%0.772SS**G310 helixtrans-81.2-9.1178.6-69.20000114.3D237 F238D237-C240 PolarHBondContact O-N 3.06Å; F238-C240 VanDerWaalsContact C-N 3.28Å; F238-C240 PolarHBondContact O-N 3.11Å
241N47.8Very low47.3Very low135 Ų135149.1 Ų149.172%0.72277%0.766SS**G310 helixtrans-102.58-176.4-76.6-33.2000114.6L239 N243L239-N241 VanDerWaalsContact C-N 3.34Å; N241-N243 PolarHBondContact O-N 3.44Å
242I56.8Low47.7Very low113 Ų113148.2 Ų148.258%0.57977%0.767SS**  trans-9392.5172.6-54.6177.2000108L244I242-L244 PolarHBondContact O-N 3.42Å
243N42.4Very low47.6Very low159 Ų159146.9 Ų146.985%0.8576%0.758SS**  trans-71.8120166.3-83-32.4000109.3N241N241-N243 PolarHBondContact O-N 3.44Å
244L41.3Very low48Very low240 Ų240145.8 Ų145.8100%1.25776%0.76SS**  trans-75.40161.6-80.4165.5000110.9I242I242-L244 PolarHBondContact O-N 3.42Å

Retrieved 244 of 244 residues in 690.3 ms (Link to these results)

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