Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.81 29 18.9 1.53 5 6.8 0.54 14 561.9113.78 2 53.08 29 19.5 1.54 6 7.3 0.56 15 562.9112.29 3 53.46 33 20.5 1.57 7 9.2 0.57 15 577.8111.33 4 53.95 34 20.3 1.56 7 8.7 0.54 18 579.9113.56 5 54.06 32 19.4 1.55 6 8.2 0.55 16 624.0112.92 6 54.07 33 21.2 1.57 7 9.7 0.56 13 583.3111.62 7 54.46 36 20.7 1.58 6 8.8 0.56 15 576.1111.65 8 54.47 33 20.9 1.61 8 8.9 0.61 12 564.7107.27 9 54.54 34 20.4 1.59 7 10.0 0.57 18 600.6111.30 10 54.59 33 21.5 1.61 6 9.0 0.58 15 582.6110.36 11 54.72 35 21.0 1.57 7 10.4 0.57 13 599.6110.93 12 54.74 34 21.6 1.57 6 10.1 0.57 15 594.4110.75 13 54.79 34 21.3 1.60 8 9.7 0.59 17 585.5109.09 14 54.79 33 21.1 1.56 7 10.8 0.55 16 616.8112.50 15 54.81 35 20.7 1.56 8 10.3 0.55 15 579.2112.73 16 54.95 37 22.4 1.60 8 10.3 0.57 14 586.4110.50 17 55.04 31 19.9 1.61 8 10.4 0.57 16 583.4110.51 18 55.06 35 21.7 1.58 6 9.3 0.57 18 607.8110.57 19 55.14 36 21.1 1.55 8 8.7 0.55 16 555.2113.16 20 55.15 35 21.3 1.56 6 8.8 0.56 19 593.2112.05 Ave 54.43 34 20.8 1.57 7 9.3 0.57 16 585.8111.44 +/- 0.65 2 0.8 0.02 1 1.0 0.02 2 17.6 1.52 Min 52.81 29 18.9 1.53 5 6.8 0.54 12 555.2107.27 Max 55.15 37 22.4 1.61 8 10.8 0.61 19 624.0113.78 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 68 - HB VAL 71 3.79 3 0.06 0.43 + * + Upper HN LYS+ 17 - HB3 SER 18 4.63 1 0.03 0.56 * Upper HN ILE 24 - HA PRO 25 4.26 20 0.65 0.74 +++++++++++++++++++* Upper HN PHE 36 - HB2 PRO 37 4.07 20 1.57 1.61 +++++++++*++++++++++ Upper HN PHE 36 - HB3 PRO 37 4.07 20 0.54 0.57 +++++++++*++++++++++ Upper HN TYR 31 - HA PHE 32 4.38 3 0.10 0.26 + * + Upper HA PRO 33 - HN THR 39 4.57 20 0.86 0.95 ++++++++*+++++++++++ Upper HA PRO 33 - HN ILE 38 3.83 20 0.56 0.64 +++++*++++++++++++++ Upper HB3 PRO 33 - HA ALA 34 5.07 20 0.61 0.62 ++++++++++*+++++++++ Upper HB VAL 52 - HN ARG+ 53 3.92 1 0.02 0.22 * Upper HN ASP- 89 - HB3 ASP- 89 3.61 4 0.15 0.29 +* + + Upper HB VAL 7 - HE ARG+ 90 5.50 3 0.10 0.43 + * + Upper HG2 PRO 33 - HD3 PRO 35 6.75 1 0.17 0.21 * Upper HB3 PRO 33 - HD3 PRO 35 6.82 20 0.62 0.66 +++++++*++++++++++++ Upper HG3 PRO 33 - HE2 LYS+ 56 6.82 1 0.01 0.24 * Upper HG3 PRO 33 - HA LYS+ 55 5.50 17 0.26 0.40 +++ +++++++++ *++++ Upper HD3 PRO 33 - QG PRO 35 6.38 20 0.78 0.91 +++++++*++++++++++++ Upper HN VAL 7 - HN TYR 86 4.29 5 0.12 0.42 + ++ * + Upper HN GLN 8 - HN TYR 86 4.88 14 0.23 0.45 +++++ + +* +++++ + Upper HB VAL 7 - HN GLN 8 3.76 2 0.04 0.44 * + Upper HN PHE 9 - HN ILE 85 4.79 3 0.12 0.23 +* + Upper HN GLU- 16 - HN SER 19 4.85 4 0.14 0.27 + + * + Upper HN ILE 14 - HN LYS+ 17 4.45 1 0.07 0.24 * Upper HN SER 18 - HA SER 19 4.35 12 0.22 0.35 + + *++ +++ + +++ Upper HN SER 19 - HA LYS+ 20 4.69 19 0.27 0.31 ++ +*+++++++++++++++ Upper HA LYS+ 17 - HN LYS+ 20 4.42 4 0.17 0.32 * + + + Upper HA SER 19 - HN SER 21 4.57 1 0.17 0.49 * Upper HN SER 21 - HA GLU- 68 4.20 5 0.14 0.40 *+ ++ + Upper HB2 LYS+ 20 - HN SER 21 4.10 10 0.29 0.54 ++ ++* ++ + ++ Upper HB3 LYS+ 20 - HN SER 21 4.10 17 0.32 0.57 + ++++ ++*++++++ +++ Upper HN LEU 22 - HA THR 64 4.66 18 0.34 0.58 +++ ++++++++ ++++*++ Upper HB3 PRO 25 - HN PHE 28 4.88 1 0.08 0.26 * Upper HN ALA 34 - HA PRO 37 3.45 10 0.20 0.28 + +++* + +++ + Upper QB PHE 32 - HN PHE 36 4.73 20 0.66 0.90 ++++++++++++++++++*+ Upper HN ILE 38 - HB ILE 38 3.55 1 0.09 0.23 * Upper HN ARG+ 48 - HN SER 49 4.17 20 0.44 0.47 +++++++++++++++++++* Upper HN LYS+ 55 - HA LYS+ 56 4.32 20 0.40 0.47 +++*++++++++++++++++ Upper HN LYS+ 55 - HA THR 64 4.48 16 0.25 0.40 +++++++++ + +++++* Upper HN LYS+ 56 - HN ARG+ 57 4.23 1 0.15 0.21 * Upper HN ARG+ 57 - HA LYS+ 60 4.01 20 0.47 0.64 +++++++++++++++++++* Upper HA2 GLY 58 - HN LYS+ 60 4.63 2 0.03 0.28 + * Upper HA ARG+ 53 - HN THR 64 4.45 19 0.30 0.53 +++++ +++++++*++++++ Upper HN PHE 70 - HA VAL 71 4.60 20 0.44 0.48 ++*+++++++++++++++++ Upper HA ASN 69 - HN ASP- 73 4.10 1 0.10 0.24 * Upper HN ILE 14 - HN ASP- 78 4.42 14 0.24 0.49 ++++ ++++++* +++ Upper HN PHE 13 - HN TYR 81 4.63 4 0.15 0.29 +* + + Upper HN ASP- 89 - HB THR 91 4.63 1 0.08 0.40 * Upper HN ASP- 89 - HN ARG+ 90 4.01 19 0.30 0.34 +*++++++++++++++ +++ Upper HN ARG+ 90 - HN THR 91 3.73 19 0.26 0.30 +*++++++++++++ +++++ Upper HN ASP- 89 - HN THR 91 4.17 15 0.31 0.54 ++++ +++ + ++ ++ +*+ Upper HN ARG+ 90 - HB THR 91 4.51 1 0.05 0.23 * Upper HB2 ASP- 89 - HN THR 91 4.32 20 0.30 0.38 ++++++++++++++*+++++ Upper HB3 ASP- 89 - HN THR 91 4.32 13 0.25 0.80 ++ + + + ++++ +*+ + Upper QG GLU- 6 - HN GLN 8 6.38 1 0.01 0.28 * Upper HB2 PRO 33 - HN ILE 38 5.50 20 0.62 0.70 +++++++++++++++*++++ Upper HB ILE 85 - HN TYR 93 5.19 3 0.10 0.39 * + + Upper HN LEU 63 - QG2 THR 64 5.69 3 0.06 0.25 + + * Upper QE PHE 9 - QD PHE 32 9.74 1 0.02 0.22 * Upper QE PHE 9 - HN PHE 84 7.62 1 0.01 0.28 * Upper QE PHE 32 - HN MET 54 7.62 1 0.03 0.25 * Upper QG1 VAL 7 - HG2 ARG+ 88 8.28 1 0.04 0.41 * Upper HG3 PRO 33 - HD2 PRO 35 6.75 20 0.44 0.51 +++++++*++++++++++++ Upper HG3 PRO 33 - HD3 PRO 35 6.75 20 1.25 1.32 +++++++*++++++++++++ Upper HN PHE 36 - QB PRO 37 3.85 20 0.56 0.59 +++++++++*++++++++++ Upper QB LYS+ 55 - HN ARG+ 57 4.71 13 0.20 0.25 ++++++ *+ ++++ + Upper QB PHE 92 - HN VAL 94 4.98 1 0.07 0.23 * VdW HN VAL 7 - HA TYR 86 1.95 1 0.02 0.21 * VdW O VAL 7 - O TYR 86 2.40 1 0.01 0.22 * VdW HA ASN 29 - HB2 PHE 32 2.00 2 0.11 0.44 * + VdW HA PHE 32 - HD2 PHE 32 2.00 1 0.01 0.21 * VdW HA PHE 32 - HD1 PHE 32 2.00 2 0.04 0.21 * + VdW CD2 PHE 32 - HD2 PRO 33 2.35 1 0.02 0.21 * VdW C ALA 34 - HN PHE 36 2.35 20 0.25 0.26 *+++++++++++++++++++ VdW CB ALA 34 - HD3 PRO 35 2.40 20 0.56 0.60 +++++++*++++++++++++ VdW CB ALA 34 - CD PRO 35 2.80 20 0.29 0.35 +++++++*++++++++++++ VdW HB1 ALA 34 - HD3 PRO 35 2.00 13 0.28 0.55 ++*++ + + +++++ + VdW HB1 ALA 34 - CD PRO 35 2.40 9 0.13 0.27 + + + +*+++ + VdW HB3 ALA 34 - HD3 PRO 35 2.00 10 0.26 0.61 ++ ++* ++ ++ + VdW HB3 ALA 34 - CD PRO 35 2.40 3 0.07 0.24 ++ * VdW HB2 ALA 34 - HD3 PRO 35 2.00 17 0.41 0.59 ++ ++ +++++*+++++++ VdW HB2 ALA 34 - CD PRO 35 2.40 7 0.13 0.32 + * ++ ++ + VdW C PRO 37 - HG13 ILE 38 2.40 1 0.01 0.22 * VdW C LEU 63 - HD12 LEU 63 2.40 1 0.01 0.23 * VdW HN PHE 84 - CD1 PHE 84 2.30 1 0.02 0.36 * VdW HD1 PHE 84 - O PHE 84 2.20 1 0.02 0.36 * VdW HA TYR 86 - HD2 TYR 86 2.00 1 0.01 0.25 * VdW CB ASP- 87 - HN ARG+ 88 2.35 1 0.03 0.21 * VdW O ASP- 87 - C ARG+ 88 2.60 1 0.02 0.21 * VdW HB3 ASP- 89 - HN ARG+ 90 1.95 3 0.11 0.37 +* + Angle PHI VAL 7 213.00 271.00 2 1.00 5.60 * + Angle PSI VAL 7 141.00 161.00 6 4.19 11.42 + + + * + + Angle PHI GLN 8 224.00 260.00 5 2.81 7.62 *+ ++ + Angle PHI ILE 14 232.00 270.00 6 4.30 8.58 + + * + ++ Angle PHI LYS+ 17 250.00 290.00 1 0.86 5.53 * Angle PHI SER 21 200.00 268.00 2 1.81 5.85 *+ Angle PHI ILE 24 247.00 301.00 4 3.92 5.74 * + + + Angle PSI ILE 24 110.00 132.00 1 1.04 7.00 * Angle PSI PHE 28 309.00 339.00 6 4.08 12.76 ++ *+ + + Angle PHI ASN 29 284.00 304.00 6 3.98 8.66 + + * + + + Angle PSI PRO 33 137.00 161.00 20 42.12 43.66 +++++++++++++++++++* Angle PHI ALA 34 211.00 263.00 20 39.70 44.80 +++++++*++++++++++++ Angle PSI ALA 34 132.00 160.00 20 111.44 113.78 *+++++++++++++++++++ Angle PSI PRO 35 131.00 155.00 20 101.01 106.07 ++++++*+++++++++++++ Angle PHI PHE 36 224.00 290.00 20 55.01 59.80 +++++++++++++++*++++ Angle PSI PHE 36 109.00 147.00 20 29.04 31.75 *+++++++++++++++++++ Angle PSI PRO 37 137.00 159.00 20 7.73 10.23 +++++++++++++++*++++ Angle PHI THR 39 206.00 248.00 20 14.58 17.48 +++++++++++++++++*++ Angle PSI VAL 40 140.00 162.00 20 8.63 11.72 ++++++++++++++++++*+ Angle PHI ASP- 41 218.00 250.00 20 7.47 10.34 ++++*+++++++++++++++ Angle PSI LYS+ 55 126.00 160.00 1 0.95 5.48 * Angle PHI GLU- 59 249.00 269.00 1 2.56 5.16 * Angle PSI GLU- 59 320.00 2.00 5 3.62 6.98 ++ * ++ Angle PSI VAL 61 122.00 148.00 3 2.64 7.23 ++ * Angle PHI PHE 62 219.00 251.00 4 3.49 7.45 + + +* Angle PHI LEU 63 258.00 278.00 1 2.92 5.31 * Angle PSI ASP- 73 321.00 341.00 8 4.26 7.85 + + + + + +* + Angle PHI ASN 74 255.00 275.00 9 4.52 6.89 + + + ++ + +* + Angle PHI LEU 76 50.00 70.00 2 3.60 6.67 * + Angle PSI LEU 76 7.00 49.00 1 2.58 5.69 * Angle PHI ASP- 78 273.00 307.00 2 3.83 7.17 * + Angle PHI PHE 84 232.00 258.00 1 1.38 7.52 * Angle PSI PHE 84 118.00 138.00 2 1.33 6.23 * + Angle PHI ILE 85 234.00 262.00 2 2.19 10.10 + * Angle PSI TYR 86 125.00 157.00 1 1.61 6.21 * Angle PSI ARG+ 90 109.00 147.00 20 22.43 25.62 ++++++++++++++++*+++ Angle PHI THR 91 224.00 256.00 4 2.49 8.33 * + + + Angle PSI THR 91 118.00 140.00 2 1.66 5.88 + * Angle PHI PHE 92 232.00 254.00 2 2.13 5.43 + * 66 violated distance constraints. 23 violated van der Waals constraints. 39 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.86 +/- 0.20 A (0.55..1.29 A) Average heavy atom RMSD to mean : 1.63 +/- 0.21 A (1.30..2.06 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.85 1.47 0.78 0.62 1.38 1.25 0.86 1.22 1.10 1.24 1.22 0.94 1.06 0.89 1.49 0.98 1.22 1.40 1.05 0.66 2 1.90 1.38 0.83 0.88 1.35 0.96 0.85 1.11 1.05 1.02 1.08 0.81 1.01 0.70 1.51 1.02 1.21 1.23 0.96 0.55 3 2.47 2.22 1.56 1.53 0.95 1.87 1.71 1.43 1.95 1.29 0.83 1.52 1.78 1.55 1.03 1.82 1.09 1.91 0.98 1.16 4 1.97 2.01 2.60 0.98 1.39 1.13 0.98 1.25 1.11 1.26 1.35 0.75 1.08 0.90 1.50 1.07 1.37 1.47 1.21 0.74 5 1.71 1.75 2.48 2.10 1.48 1.22 0.80 1.21 1.15 1.24 1.21 1.10 1.15 0.77 1.59 1.00 1.27 1.42 1.00 0.72 6 2.53 2.58 2.29 2.49 2.61 1.86 1.61 1.19 1.66 1.13 1.07 1.28 1.49 1.46 0.51 1.56 1.01 1.98 1.00 1.01 7 2.43 1.97 2.80 2.14 2.24 3.05 0.99 1.50 1.42 1.39 1.58 1.28 1.38 1.08 2.01 1.25 1.69 1.38 1.49 1.09 8 1.81 1.77 2.50 2.24 1.81 2.77 2.06 1.20 1.00 1.24 1.33 1.07 1.16 0.92 1.77 0.77 1.41 1.49 1.21 0.79 9 2.47 2.33 2.53 2.56 2.49 2.55 2.66 2.37 1.13 0.83 1.20 1.03 1.11 1.22 1.35 1.01 1.24 1.61 1.01 0.79 10 2.41 2.30 3.04 2.39 2.44 2.81 2.65 2.30 1.95 1.18 1.58 0.99 0.80 1.09 1.82 0.66 1.50 1.52 1.42 0.93 11 2.53 2.11 2.40 2.63 2.59 2.56 2.58 2.38 1.77 2.17 1.03 1.07 0.96 1.14 1.33 1.11 1.16 1.57 0.98 0.74 12 2.22 1.88 1.85 2.24 2.11 2.24 2.33 2.08 2.30 2.59 2.02 1.28 1.41 1.20 1.24 1.45 0.80 1.74 0.67 0.85 13 2.22 2.06 2.54 2.15 2.43 2.69 2.29 2.33 2.15 2.33 2.20 2.36 1.00 0.98 1.44 1.02 1.26 1.47 1.14 0.69 14 2.30 2.30 2.98 2.32 2.49 2.71 2.68 2.51 2.07 1.62 1.97 2.45 2.36 1.05 1.73 0.83 1.41 1.58 1.30 0.85 15 1.86 1.78 2.48 1.84 1.70 2.54 2.26 2.00 2.55 2.39 2.52 2.12 2.23 2.42 1.60 1.11 1.36 1.22 1.12 0.69 16 2.66 2.63 2.19 2.74 2.76 1.48 3.05 2.74 2.60 3.01 2.52 2.23 2.76 3.00 2.78 1.76 1.13 2.06 1.15 1.19 17 2.37 2.20 2.84 2.37 2.27 2.76 2.38 2.11 1.77 1.63 2.08 2.41 2.17 1.92 2.41 2.92 1.46 1.61 1.32 0.83 18 2.41 2.29 2.27 2.56 2.44 2.06 2.62 2.45 2.53 2.69 2.31 1.78 2.68 2.67 2.46 2.08 2.60 1.84 0.86 0.92 19 2.29 2.51 3.09 2.66 2.47 3.22 2.75 2.34 2.56 2.51 2.67 2.79 2.59 2.68 2.39 3.30 2.64 3.08 1.58 1.29 20 2.02 2.00 2.16 2.15 2.05 2.12 2.45 2.18 2.28 2.48 2.18 1.55 2.42 2.39 2.00 2.28 2.42 1.97 2.61 0.70 mean 1.46 1.30 1.84 1.58 1.50 1.87 1.81 1.48 1.60 1.71 1.58 1.38 1.63 1.71 1.48 1.99 1.60 1.71 2.06 1.39 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.11 +/- 0.25 A (0.62..1.49 A) (heavy): 2.24 +/- 0.28 A (1.71..2.66 A) Structure 2 (bb ): 1.04 +/- 0.22 A (0.70..1.51 A) (heavy): 2.14 +/- 0.27 A (1.75..2.63 A) Structure 3 (bb ): 1.46 +/- 0.35 A (0.83..1.95 A) (heavy): 2.51 +/- 0.33 A (1.85..3.09 A) Structure 4 (bb ): 1.16 +/- 0.25 A (0.75..1.56 A) (heavy): 2.32 +/- 0.26 A (1.84..2.74 A) Structure 5 (bb ): 1.14 +/- 0.26 A (0.62..1.59 A) (heavy): 2.26 +/- 0.33 A (1.70..2.76 A) Structure 6 (bb ): 1.33 +/- 0.35 A (0.51..1.98 A) (heavy): 2.53 +/- 0.38 A (1.48..3.22 A) Structure 7 (bb ): 1.41 +/- 0.30 A (0.96..2.01 A) (heavy): 2.49 +/- 0.31 A (1.97..3.05 A) Structure 8 (bb ): 1.18 +/- 0.31 A (0.77..1.77 A) (heavy): 2.25 +/- 0.29 A (1.77..2.77 A) Structure 9 (bb ): 1.20 +/- 0.18 A (0.83..1.61 A) (heavy): 2.34 +/- 0.28 A (1.77..2.66 A) Structure 10 (bb ): 1.27 +/- 0.34 A (0.66..1.95 A) (heavy): 2.41 +/- 0.38 A (1.62..3.04 A) Structure 11 (bb ): 1.17 +/- 0.17 A (0.83..1.57 A) (heavy): 2.33 +/- 0.26 A (1.77..2.67 A) Structure 12 (bb ): 1.22 +/- 0.28 A (0.67..1.74 A) (heavy): 2.19 +/- 0.29 A (1.55..2.79 A) Structure 13 (bb ): 1.13 +/- 0.21 A (0.75..1.52 A) (heavy): 2.37 +/- 0.20 A (2.06..2.76 A) Structure 14 (bb ): 1.23 +/- 0.28 A (0.80..1.78 A) (heavy): 2.41 +/- 0.35 A (1.62..3.00 A) Structure 15 (bb ): 1.12 +/- 0.25 A (0.70..1.60 A) (heavy): 2.25 +/- 0.31 A (1.70..2.78 A) Structure 16 (bb ): 1.47 +/- 0.37 A (0.51..2.06 A) (heavy): 2.62 +/- 0.42 A (1.48..3.30 A) Structure 17 (bb ): 1.20 +/- 0.33 A (0.66..1.82 A) (heavy): 2.33 +/- 0.34 A (1.63..2.92 A) Structure 18 (bb ): 1.28 +/- 0.26 A (0.80..1.84 A) (heavy): 2.42 +/- 0.30 A (1.78..3.08 A) Structure 19 (bb ): 1.58 +/- 0.23 A (1.22..2.06 A) (heavy): 2.69 +/- 0.29 A (2.29..3.30 A) Structure 20 (bb ): 1.13 +/- 0.22 A (0.67..1.58 A) (heavy): 2.20 +/- 0.25 A (1.55..2.61 A) Mean structure (bb ): 0.86 +/- 0.20 A (0.55..1.29 A) (heavy): 1.63 +/- 0.21 A (1.30..2.06 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 5.82 6.56 0.00 0.00 2 ALA : 4.87 5.00 0.68 1.29 3 ASP- : 4.27 4.73 0.81 2.65 4 THR : 4.32 5.05 0.99 2.33 5 GLY : 3.43 3.45 0.42 0.82 6 GLU- : 2.39 3.23 0.40 1.62 7 VAL : 1.44 1.60 0.17 0.53 8 GLN : 1.03 1.46 0.15 1.09 9 PHE : 0.92 1.82 0.15 1.39 10 MET : 0.88 1.34 0.09 1.07 11 LYS+ : 0.65 1.11 0.06 0.90 12 PRO : 0.57 0.67 0.05 0.07 13 PHE : 0.57 1.93 0.12 1.54 14 ILE : 0.41 0.84 0.08 0.64 15 SER : 0.45 0.65 0.05 0.45 16 GLU- : 0.44 0.95 0.04 0.76 17 LYS+ : 0.43 1.50 0.07 1.30 18 SER : 0.38 0.48 0.05 0.16 19 SER : 0.40 0.68 0.02 0.49 20 LYS+ : 0.39 1.65 0.02 1.59 21 SER : 0.35 0.38 0.02 0.09 22 LEU : 0.44 0.90 0.06 0.74 23 GLU- : 0.60 1.38 0.06 1.21 24 ILE : 0.63 0.88 0.07 0.61 25 PRO : 0.82 0.91 0.05 0.08 26 LEU : 0.75 1.11 0.06 0.73 27 GLY : 0.92 0.95 0.05 0.08 28 PHE : 0.93 1.96 0.06 1.26 29 ASN : 0.84 1.33 0.06 0.97 30 GLU- : 0.94 1.59 0.07 0.96 31 TYR : 1.20 2.41 0.14 1.59 32 PHE : 0.95 1.94 0.20 1.26 33 PRO : 0.61 0.67 0.09 0.13 34 ALA : 1.22 1.30 0.06 0.07 35 PRO : 1.69 1.74 0.07 0.10 36 PHE : 1.33 1.95 0.05 0.80 37 PRO : 0.98 1.17 0.05 0.10 38 ILE : 0.60 1.03 0.07 0.80 39 THR : 0.56 0.88 0.07 0.56 40 VAL : 0.49 0.88 0.02 0.73 41 ASP- : 0.44 0.86 0.05 0.66 42 LEU : 0.46 0.61 0.05 0.32 43 LEU : 0.54 0.87 0.10 0.69 44 ASP- : 0.56 1.19 0.12 1.07 45 TYR : 0.84 2.22 0.20 2.47 46 SER : 1.09 1.36 0.39 0.80 47 GLY : 1.13 1.16 0.25 0.25 48 ARG+ : 0.89 1.58 0.08 1.20 49 SER : 0.72 0.80 0.10 0.18 50 TRP : 0.43 0.51 0.12 0.60 51 THR : 0.47 0.84 0.06 0.55 52 VAL : 0.52 0.74 0.10 0.45 53 ARG+ : 0.67 1.58 0.11 1.16 54 MET : 0.64 1.33 0.09 1.20 55 LYS+ : 0.62 1.14 0.08 0.91 56 LYS+ : 0.69 1.21 0.07 0.85 57 ARG+ : 0.94 1.77 0.11 1.42 58 GLY : 1.23 1.30 0.08 0.13 59 GLU- : 1.20 2.05 0.12 1.24 60 LYS+ : 0.84 1.32 0.14 0.88 61 VAL : 0.64 1.03 0.05 0.74 62 PHE : 0.51 2.05 0.03 1.99 63 LEU : 0.46 1.02 0.03 0.85 64 THR : 0.53 0.89 0.12 0.64 65 VAL : 0.68 1.17 0.06 0.76 66 GLY : 0.70 0.70 0.06 0.09 67 TRP : 0.52 0.67 0.05 0.81 68 GLU- : 0.47 1.21 0.05 0.99 69 ASN : 0.45 0.68 0.03 0.35 70 PHE : 0.38 2.02 0.03 1.91 71 VAL : 0.41 0.70 0.03 0.52 72 LYS+ : 0.52 1.59 0.02 1.47 73 ASP- : 0.54 0.89 0.02 0.70 74 ASN : 0.59 0.96 0.02 0.75 75 ASN : 0.57 1.12 0.02 0.87 76 LEU : 0.49 0.63 0.02 0.41 77 GLU- : 0.49 1.27 0.04 1.12 78 ASP- : 0.51 1.06 0.04 0.96 79 GLY : 0.55 0.57 0.07 0.14 80 LYS+ : 0.51 1.50 0.09 1.33 81 TYR : 0.54 1.60 0.11 1.81 82 LEU : 0.68 0.87 0.08 0.43 83 GLN : 0.79 1.40 0.13 0.93 84 PHE : 1.09 2.69 0.14 2.14 85 ILE : 1.06 1.20 0.14 0.56 86 TYR : 1.61 3.88 0.24 2.64 87 ASP- : 1.67 2.77 0.60 1.58 88 ARG+ : 1.48 3.76 0.47 3.41 89 ASP- : 1.18 1.35 0.14 0.77 90 ARG+ : 1.01 2.12 0.06 1.96 91 THR : 0.71 0.76 0.07 0.24 92 PHE : 0.65 1.88 0.07 1.66 93 TYR : 0.59 1.24 0.06 0.91 94 VAL : 0.55 0.79 0.07 0.48 95 ILE : 0.57 1.07 0.11 0.76 96 ILE : 0.62 1.09 0.11 0.90 97 TYR : 0.94 1.52 0.16 1.15 98 GLY : 1.36 1.52 0.33 0.84 99 HIS : 1.70 3.19 0.50 1.91 100 ASN : 1.74 2.14 0.46 1.51 101 MET : 2.96 4.28 0.89 2.31 102 CYS : 4.24 4.86 0.00 0.00