Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.17 18 6.5 0.21 0 3.5 0.17 0 18.5 1.77 2 1.18 21 6.8 0.25 0 3.2 0.18 3 33.2 5.53 3 1.24 20 7.8 0.27 0 3.2 0.16 1 17.2 2.40 4 1.31 27 8.6 0.31 0 2.6 0.16 3 25.1 2.68 5 1.37 24 7.9 0.29 0 3.1 0.16 4 27.6 2.74 6 1.37 19 7.0 0.55 0 2.9 0.16 0 15.8 1.46 7 1.42 21 7.3 0.28 1 3.0 0.25 2 30.1 6.21 8 1.49 18 7.8 0.38 0 3.8 0.17 2 23.0 2.21 9 1.50 26 8.0 0.23 0 3.6 0.19 5 34.4 5.13 10 1.50 22 7.8 0.45 0 3.6 0.17 4 24.5 2.96 11 1.55 24 7.5 0.34 0 3.5 0.17 4 30.5 5.27 12 1.57 22 7.2 0.50 1 3.2 0.25 1 21.6 6.11 13 1.59 26 7.7 0.30 1 3.4 0.25 3 26.2 5.42 14 1.63 28 8.5 0.51 0 3.7 0.16 4 28.0 2.78 15 1.64 29 8.8 0.30 0 4.1 0.18 1 23.7 2.83 16 1.64 32 8.9 0.28 0 3.9 0.18 3 23.2 3.20 17 1.67 28 9.1 0.28 0 3.9 0.17 4 26.8 3.48 18 1.68 30 8.0 0.25 0 4.1 0.18 4 34.1 5.53 19 1.68 20 8.9 0.53 0 2.7 0.17 2 19.9 2.25 20 1.71 27 8.3 0.26 1 4.0 0.24 6 39.1 6.57 Ave 1.50 24 7.9 0.34 0 3.5 0.19 3 26.1 3.83 +/- 0.17 4 0.7 0.10 0 0.5 0.03 2 6.0 1.63 Min 1.17 18 6.5 0.21 0 2.6 0.16 0 15.8 1.46 Max 1.71 32 9.1 0.55 1 4.1 0.25 6 39.1 6.57 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 2.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HB VAL 84 2.77 5 0.06 0.25 + + + + * Upper HA THR 11 - HB THR 11 2.80 18 0.12 0.15 +++++++++++*++ ++ ++ Upper HA TYR 5 - HN ASP- 75 4.45 1 0.02 0.12 * Upper HN LEU 7 - HB3 LEU 7 3.55 3 0.05 0.20 *++ Upper HB2 LEU 7 - HN GLU- 8 3.92 3 0.03 0.18 + +* Upper HA LEU 7 - HN GLY 76 4.04 1 0.01 0.11 * Upper HN ALA 13 - HA ALA 13 2.80 2 0.08 0.11 * + Upper HB3 GLU- 19 - HN LYS+ 20 3.98 1 0.04 0.12 * Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 6 0.08 0.17 + + *++ + Upper HN MET 26 - HB3 MET 26 2.90 9 0.07 0.15 *++ ++ ++ ++ Upper HN LEU 28 - HB3 LEU 28 3.14 1 0.02 0.17 * Upper HA LYS+ 32 - HB3 LEU 35 3.58 7 0.09 0.19 *+ + + + ++ Upper HN GLU- 36 - HB3 GLU- 36 3.36 2 0.03 0.11 * + Upper HA LEU 37 - HB3 LEU 37 2.90 17 0.10 0.11 +++ ++++++++++* ++ + Upper HA VAL 39 - HN THR 41 4.04 3 0.06 0.12 * + + Upper HA THR 41 - HN THR 42 2.86 1 0.01 0.14 * Upper HN ASP- 44 - HB2 ASP- 44 3.21 1 0.01 0.13 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 2 0.03 0.24 +* Upper HN ASP- 55 - HA ASP- 55 2.68 3 0.07 0.22 + * + Upper HA GLN 56 - HN LEU 57 2.65 1 0.03 0.29 * Upper HN GLN 56 - HB2 GLN 56 3.30 9 0.10 0.34 +++ ++ +*+ + Upper HN GLN 56 - HB3 GLN 56 3.30 12 0.13 0.55 +++*+++ ++++ + Upper HB3 GLN 56 - HN LEU 57 3.64 1 0.02 0.17 * Upper HB THR 62 - HN ASP- 63 4.38 4 0.05 0.28 * ++ + Upper HA SER 27 - HA2 GLY 64 4.48 9 0.10 0.17 + + * + + ++++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 3 0.06 0.29 * + + Upper HN ASP- 75 - HB2 ASP- 75 3.24 11 0.12 0.23 + ++ ++++++*+ Upper HN ARG+ 47 - HA ALA 81 4.01 9 0.10 0.16 +* + + +++ + + Upper HN ASP- 83 - HB2 ASP- 83 3.27 1 0.04 0.17 * Upper HB2 ASP- 83 - HN VAL 84 4.07 1 0.02 0.11 * Upper HN ASP- 83 - HB3 ASP- 83 3.27 3 0.06 0.22 + + * Upper HN VAL 84 - HB VAL 84 3.45 3 0.05 0.14 * ++ Upper HN ASP- 52 - HB3 ASP- 52 3.42 3 0.03 0.15 + + * Upper HB3 ASP- 52 - HN GLY 53 3.24 1 0.02 0.13 * Upper HB2 ASP- 52 - HN GLY 53 3.24 10 0.08 0.20 *+ ++ ++ +++ + Upper HA LYS+ 33 - HB2 GLU- 36 3.36 1 0.01 0.12 * Upper HB2 ASP- 70 - HN LEU 71 3.64 1 0.07 0.10 * Upper HA LYS+ 34 - HB3 LEU 37 3.21 2 0.05 0.11 + * Upper HA LYS+ 33 - HB3 GLU- 36 3.36 6 0.10 0.26 *+ + + + + Upper HB3 PRO 23 - HN MET 26 4.10 11 0.12 0.23 + + + + * ++++++ Upper HB2 GLU- 8 - HN ILE 9 4.07 3 0.05 0.17 + + * Upper HN LEU 68 - HG LEU 68 3.11 1 0.02 0.16 * Upper HB2 PHE 16 - HD3 PRO 17 4.60 6 0.08 0.12 + + + + + * Upper HB3 PHE 16 - HD3 PRO 17 4.60 12 0.11 0.22 + +++++++ ++ *+ Upper HN LYS+ 34 - HG LEU 35 5.50 2 0.05 0.12 * + Upper HN GLU- 36 - HG3 GLU- 36 4.32 1 0.02 0.33 * Upper HA PHE 51 - HG3 LYS+ 58 5.50 1 0.01 0.12 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.76 2 0.04 0.24 + * Upper HA LYS+ 33 - HG2 GLU- 36 4.14 7 0.10 0.43 ++ + + + *+ Upper HA LYS+ 33 - HG3 GLU- 36 4.14 1 0.02 0.10 * Upper HN LEU 28 - HG LEU 71 4.85 3 0.06 0.14 + + * Upper HB3 TYR 5 - QD1 LEU 7 5.94 2 0.03 0.25 + * Upper HA GLU- 36 - QG2 THR 41 5.23 11 0.09 0.17 ++* + +++++ + + Upper HN ARG+ 47 - QG1 VAL 84 5.41 2 0.03 0.13 * + Upper HB3 HIS+ 80 - HN ALA 81 4.35 1 0.02 0.13 * Upper HN HIS+ 80 - HN ALA 81 4.32 4 0.07 0.17 + * ++ Upper HB2 GLN 56 - HN LEU 57 3.64 2 0.03 0.18 * + Upper HN TYR 5 - HN ALA 24 3.95 4 0.04 0.11 + + *+ Upper HN GLU- 3 - HA VAL 4 4.76 1 0.01 0.17 * Upper HB2 ASP- 6 - HN LEU 7 4.04 5 0.07 0.32 + * + ++ Upper HB3 ASP- 6 - HN LEU 7 4.04 5 0.07 0.31 + * + ++ Upper HN ASP- 6 - HB3 ASP- 6 3.24 7 0.10 0.24 ++ + + ++* Upper HN ASP- 6 - HB2 ASP- 6 3.24 4 0.06 0.24 +* + + Upper HN VAL 4 - HB VAL 4 3.27 12 0.12 0.21 + ++ + + *+ + ++ ++ Upper HA GLU- 3 - HN VAL 4 2.46 1 0.01 0.11 * Upper HB VAL 4 - HN TYR 5 3.39 3 0.07 0.14 + * + Upper HN TYR 5 - HA PRO 23 3.58 1 0.02 0.10 * Upper HN ALA 24 - HN MET 26 4.10 2 0.05 0.11 + * Upper HB2 MET 26 - HN SER 27 3.89 7 0.06 0.17 + ++ + *++ Upper HN SER 27 - HN LEU 28 4.26 11 0.11 0.20 + +++ + * +++ + + Upper HB2 SER 45 - HN MET 46 4.10 3 0.06 0.15 + *+ Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 4 0.09 0.51 + + + * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 4 0.05 0.37 * + + + Upper HA ASP- 6 - HN LYS+ 21 4.51 2 0.05 0.12 + * Upper HB ILE 9 - HN THR 10 3.95 1 0.03 0.13 * Upper HN LYS+ 66 - HB3 LYS+ 66 3.52 4 0.05 0.16 + +* + Upper HN ASP- 52 - HB2 ASP- 52 3.42 2 0.03 0.17 + * Upper HB2 LEU 28 - HN ASN 29 3.55 5 0.07 0.17 + +++ * Upper HN ASP- 55 - HB3 ASP- 55 3.52 1 0.01 0.14 * Upper HN ASP- 54 - HN ASP- 55 2.74 1 0.01 0.11 * Upper HB3 LEU 68 - HN LYS+ 69 3.70 3 0.05 0.19 + *+ Upper HN MET 26 - HN LEU 68 4.17 6 0.07 0.27 + + ++*+ Upper HN ASP- 75 - HB3 ASP- 75 3.24 2 0.03 0.23 + * Upper HB VAL 43 - HN ASP- 44 3.27 1 0.01 0.15 * Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.03 0.53 * Upper HB3 ASP- 44 - HN SER 45 4.17 1 0.01 0.19 * Upper HA LEU 61 - HN THR 62 2.96 15 0.16 0.30 ++ ++++++* ++++++ Upper HB2 ASP- 63 - HN GLY 64 4.07 2 0.02 0.19 * + Upper HB THR 41 - HN THR 42 3.21 1 0.03 0.26 * Upper HB THR 10 - HN THR 11 2.83 5 0.06 0.14 *+ + + + Upper HA ASP- 52 - HN GLY 53 3.30 2 0.03 0.28 + * Upper HN LEU 28 - HN LYS+ 66 4.35 6 0.09 0.12 + *+ + ++ Upper HN VAL 4 - HN ALA 24 4.07 4 0.07 0.15 + * + + Upper HN SER 45 - HN VAL 84 5.04 6 0.06 0.14 + *+ + ++ Upper HN ILE 48 - HN LEU 61 4.51 1 0.04 0.10 * Upper HN GLY 53 - HN ASP- 54 3.39 2 0.03 0.15 * + Upper HN SER 67 - HN LYS+ 69 4.51 2 0.06 0.16 + * Upper HA TYR 5 - HN GLY 76 4.94 1 0.04 0.13 * Upper HN VAL 82 - HN ASP- 83 4.20 14 0.12 0.19 ++++ +++ +* ++++ + Upper HA LEU 35 - HN VAL 39 4.07 2 0.02 0.13 + * Upper HN LYS+ 69 - HB3 ASP- 70 5.13 1 0.06 0.11 * Upper QA GLY 87 - HN ASP- 90 6.38 3 0.02 0.16 * + + Upper HN THR 42 - HB THR 42 3.64 1 0.02 0.11 * Upper HA LYS+ 34 - HN LEU 37 3.21 7 0.09 0.22 + + + ++*+ Upper HN THR 11 - HB THR 11 3.30 10 0.10 0.19 + ++++ ++* + + Upper HA ASP- 70 - HN LEU 71 3.39 20 0.12 0.15 +++++++++*++++++++++ Upper HN ARG+ 74 - HN ASP- 75 4.45 4 0.07 0.12 + *+ + Upper HA ALA 24 - HN GLY 25 3.24 10 0.11 0.20 ++ + ++ +*++ + Upper HB3 ASP- 75 - HN GLY 76 3.61 1 0.02 0.13 * Upper HN ASP- 6 - HG LEU 7 5.50 1 0.01 0.14 * Upper HB2 LEU 68 - HN VAL 73 5.50 1 0.04 0.12 * Upper HN THR 11 - HE1 HIS+ 80 4.32 1 0.04 0.14 * Upper QG2 THR 10 - HN ASN 12 6.53 2 0.06 0.15 * + Upper HA GLN 49 - HD2 HIS+ 80 4.94 1 0.06 0.15 * Upper HA HIS+ 80 - HE1 HIS+ 80 5.19 1 0.03 0.12 * Upper HG LEU 50 - QB ASP- 52 6.32 1 0.01 0.12 * Upper HN GLN 56 - QB GLN 56 3.05 1 0.01 0.22 * VdW O LEU 61 - OG1 THR 62 2.40 4 0.05 0.25 * ++ + Angle PHI TYR 5 236.00 262.00 3 1.10 3.14 + + * Angle PSI TYR 5 112.00 140.00 7 1.61 5.11 + + * ++++ Angle PSI ASP- 6 116.00 142.00 2 0.76 3.74 + * Angle PHI LEU 7 235.00 273.00 6 1.47 5.27 + + * + + + Angle PSI LEU 7 129.00 155.00 11 2.56 5.53 * ++ ++++ + +++ Angle PHI GLU- 8 213.00 249.00 7 1.79 4.27 * + ++++ + Angle PHI LEU 28 287.00 307.00 3 1.29 2.48 + + * Angle PHI ASP- 30 284.00 304.00 1 0.71 2.14 * Angle PSI LYS+ 34 317.00 339.00 1 0.40 2.22 * Angle PSI LEU 35 309.00 331.00 5 0.93 2.31 ++ * + + Angle PHI LEU 57 278.00 302.00 1 0.40 2.09 * Angle PHI THR 62 83.00 103.00 4 1.22 6.57 + ++ * Angle PSI LEU 68 314.00 334.00 2 0.83 2.86 + * Angle PSI ASN 88 124.00 160.00 3 0.45 3.23 * + + 117 violated distance constraints. 1 violated van der Waals constraint. 14 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.66 +/- 0.14 A (0.48..1.09 A) Average heavy atom RMSD to mean : 1.19 +/- 0.14 A (0.96..1.55 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.76 1.29 0.73 0.96 0.97 0.70 0.86 0.81 0.99 0.83 0.53 0.75 0.74 0.95 0.69 0.77 0.91 0.80 0.91 0.48 2 1.66 1.55 0.98 1.13 1.14 0.90 1.03 1.07 1.07 1.04 0.76 0.55 1.12 1.22 1.07 1.10 0.88 1.04 0.68 0.74 3 1.90 2.24 1.30 1.06 1.46 1.18 1.31 1.19 1.10 1.30 1.35 1.51 1.52 1.21 1.31 1.25 1.26 1.38 1.30 1.09 4 1.52 1.67 1.89 0.73 1.04 0.63 0.85 0.66 0.96 0.81 0.84 0.96 1.00 0.81 0.79 0.70 0.80 1.11 1.02 0.55 5 1.66 1.93 1.73 1.65 1.16 0.87 0.84 0.73 0.70 0.86 0.96 1.12 1.18 0.83 0.90 0.88 0.80 1.17 1.06 0.64 6 1.57 1.90 2.23 1.88 1.96 0.99 1.06 1.00 1.07 0.92 0.92 1.07 1.01 1.19 0.93 1.08 1.06 1.16 1.22 0.81 7 1.38 1.78 1.95 1.48 1.67 1.63 0.84 0.84 0.96 0.87 0.87 0.91 0.97 1.00 0.99 0.82 0.86 0.91 0.84 0.56 8 1.58 1.99 1.96 1.83 1.56 1.75 1.64 0.87 0.73 1.02 0.75 0.99 1.06 1.11 0.75 0.84 1.01 1.06 1.05 0.65 9 1.55 1.64 1.80 1.34 1.57 1.83 1.57 1.71 0.87 0.57 0.77 1.05 1.05 0.58 0.71 0.64 0.61 1.20 1.07 0.53 10 1.72 1.94 1.79 1.90 1.51 1.77 1.69 1.27 1.75 1.01 0.94 1.11 1.20 0.91 0.79 0.94 0.88 1.03 0.93 0.65 11 1.69 1.57 2.04 1.59 1.90 1.83 1.69 1.97 1.40 1.89 0.79 0.98 0.90 0.69 0.83 0.83 0.58 1.07 1.08 0.58 12 1.24 1.66 2.07 1.67 1.67 1.57 1.48 1.57 1.54 1.70 1.76 0.71 0.91 0.98 0.66 0.83 0.88 0.99 0.89 0.52 13 1.66 1.41 2.20 1.47 1.96 1.83 1.56 1.99 1.56 2.02 1.66 1.64 1.02 1.18 1.00 1.02 0.88 0.94 0.73 0.69 14 1.59 1.94 2.24 1.71 2.06 1.89 1.77 1.93 1.63 2.11 1.75 1.78 1.83 1.12 0.95 1.06 1.12 0.72 1.27 0.79 15 1.69 1.83 1.91 1.52 1.75 2.03 1.77 1.94 1.16 1.92 1.44 1.69 1.77 1.67 0.88 0.87 0.67 1.18 1.10 0.69 16 1.39 1.78 1.76 1.36 1.69 1.74 1.71 1.62 1.40 1.70 1.61 1.55 1.66 1.71 1.57 0.59 0.97 1.03 1.13 0.58 17 1.69 1.65 1.97 1.47 1.72 1.93 1.61 1.75 1.45 1.75 1.47 1.74 1.63 1.91 1.65 1.23 0.91 1.12 1.09 0.60 18 1.77 1.38 2.14 1.57 1.84 1.90 1.68 1.96 1.29 1.88 1.30 1.76 1.62 1.85 1.50 1.76 1.66 1.13 0.82 0.58 19 1.49 1.90 2.15 1.80 1.84 1.79 1.47 1.67 1.86 1.70 1.87 1.73 1.79 1.56 1.89 1.79 1.86 1.92 0.98 0.79 20 1.76 1.32 2.12 1.69 1.95 2.00 1.63 1.99 1.66 1.88 1.68 1.66 1.44 2.10 1.76 1.84 1.68 1.37 1.79 0.73 mean 1.02 1.23 1.55 1.06 1.25 1.35 1.07 1.26 0.96 1.27 1.15 1.09 1.19 1.35 1.17 1.05 1.12 1.16 1.27 1.24 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.84 +/- 0.16 A (0.53..1.29 A) (heavy): 1.61 +/- 0.16 A (1.24..1.90 A) Structure 2 (bb ): 1.01 +/- 0.22 A (0.55..1.55 A) (heavy): 1.75 +/- 0.23 A (1.32..2.24 A) Structure 3 (bb ): 1.31 +/- 0.13 A (1.06..1.55 A) (heavy): 2.00 +/- 0.17 A (1.73..2.24 A) Structure 4 (bb ): 0.88 +/- 0.17 A (0.63..1.30 A) (heavy): 1.63 +/- 0.17 A (1.34..1.90 A) Structure 5 (bb ): 0.95 +/- 0.16 A (0.70..1.18 A) (heavy): 1.77 +/- 0.16 A (1.51..2.06 A) Structure 6 (bb ): 1.08 +/- 0.13 A (0.92..1.46 A) (heavy): 1.84 +/- 0.16 A (1.57..2.23 A) Structure 7 (bb ): 0.89 +/- 0.12 A (0.63..1.18 A) (heavy): 1.64 +/- 0.13 A (1.38..1.95 A) Structure 8 (bb ): 0.95 +/- 0.15 A (0.73..1.31 A) (heavy): 1.77 +/- 0.20 A (1.27..1.99 A) Structure 9 (bb ): 0.86 +/- 0.21 A (0.57..1.20 A) (heavy): 1.56 +/- 0.19 A (1.16..1.86 A) Structure 10 (bb ): 0.96 +/- 0.13 A (0.70..1.20 A) (heavy): 1.78 +/- 0.19 A (1.27..2.11 A) Structure 11 (bb ): 0.89 +/- 0.18 A (0.57..1.30 A) (heavy): 1.69 +/- 0.20 A (1.30..2.04 A) Structure 12 (bb ): 0.86 +/- 0.17 A (0.53..1.35 A) (heavy): 1.66 +/- 0.16 A (1.24..2.07 A) Structure 13 (bb ): 0.97 +/- 0.21 A (0.55..1.51 A) (heavy): 1.72 +/- 0.21 A (1.41..2.20 A) Structure 14 (bb ): 1.05 +/- 0.18 A (0.72..1.52 A) (heavy): 1.84 +/- 0.19 A (1.56..2.24 A) Structure 15 (bb ): 0.97 +/- 0.20 A (0.58..1.22 A) (heavy): 1.71 +/- 0.21 A (1.16..2.03 A) Structure 16 (bb ): 0.89 +/- 0.18 A (0.59..1.31 A) (heavy): 1.62 +/- 0.17 A (1.23..1.84 A) Structure 17 (bb ): 0.91 +/- 0.18 A (0.59..1.25 A) (heavy): 1.68 +/- 0.18 A (1.23..1.97 A) Structure 18 (bb ): 0.90 +/- 0.17 A (0.58..1.26 A) (heavy): 1.69 +/- 0.24 A (1.29..2.14 A) Structure 19 (bb ): 1.05 +/- 0.15 A (0.72..1.38 A) (heavy): 1.78 +/- 0.16 A (1.47..2.15 A) Structure 20 (bb ): 1.01 +/- 0.17 A (0.68..1.30 A) (heavy): 1.75 +/- 0.23 A (1.32..2.12 A) Mean structure (bb ): 0.66 +/- 0.14 A (0.48..1.09 A) (heavy): 1.19 +/- 0.14 A (0.96..1.55 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.10 3.10 0.00 0.00 2 THR : 1.00 1.36 0.21 0.83 3 GLU- : 0.48 1.06 0.22 0.78 4 VAL : 0.38 0.43 0.06 0.09 5 TYR : 0.37 2.42 0.05 2.35 6 ASP- : 0.40 1.17 0.08 1.05 7 LEU : 0.36 0.91 0.04 0.99 8 GLU- : 0.32 0.95 0.03 0.81 9 ILE : 0.34 0.67 0.07 0.48 10 THR : 0.23 0.59 0.09 0.57 11 THR : 0.27 0.29 0.03 0.07 12 ASN : 0.43 0.74 0.02 0.55 13 ALA : 0.50 0.53 0.03 0.05 14 THR : 0.42 0.50 0.06 0.21 15 ASP- : 0.40 1.17 0.06 1.03 16 PHE : 0.44 1.82 0.06 1.63 17 PRO : 0.45 0.52 0.03 0.04 18 MET : 0.41 0.88 0.02 0.66 19 GLU- : 0.46 1.05 0.04 0.90 20 LYS+ : 0.44 1.01 0.05 0.89 21 LYS+ : 0.42 1.15 0.06 1.15 22 TYR : 0.41 0.95 0.06 0.80 23 PRO : 0.41 0.43 0.03 0.05 24 ALA : 0.43 0.47 0.04 0.06 25 GLY : 0.34 0.36 0.03 0.06 26 MET : 0.31 0.71 0.07 0.55 27 SER : 0.37 0.40 0.03 0.08 28 LEU : 0.41 0.73 0.02 0.57 29 ASN : 0.50 0.92 0.03 0.71 30 ASP- : 0.51 0.82 0.04 0.55 31 LEU : 0.48 0.79 0.04 0.59 32 LYS+ : 0.49 1.06 0.03 1.13 33 LYS+ : 0.45 0.73 0.02 0.56 34 LYS+ : 0.45 0.98 0.01 0.78 35 LEU : 0.46 0.54 0.01 0.07 36 GLU- : 0.40 1.40 0.02 1.28 37 LEU : 0.39 0.46 0.05 0.14 38 VAL : 0.44 0.52 0.04 0.10 39 VAL : 0.40 0.44 0.04 0.12 40 GLY : 0.36 0.39 0.05 0.09 41 THR : 0.36 0.49 0.08 0.23 42 THR : 0.37 0.47 0.09 0.23 43 VAL : 0.50 0.68 0.05 0.23 44 ASP- : 0.51 0.92 0.04 0.64 45 SER : 0.50 0.59 0.06 0.11 46 MET : 0.42 0.97 0.09 0.80 47 ARG+ : 0.29 1.32 0.04 1.17 48 ILE : 0.27 0.52 0.05 0.39 49 GLN : 0.26 0.92 0.03 0.89 50 LEU : 0.29 0.58 0.07 0.45 51 PHE : 0.47 1.02 0.15 0.87 52 ASP- : 0.80 1.88 0.47 1.76 53 GLY : 1.80 2.03 0.54 0.75 54 ASP- : 1.93 3.13 0.56 1.68 55 ASP- : 1.52 2.17 0.31 1.06 56 GLN : 1.02 1.91 0.23 1.27 57 LEU : 0.71 0.81 0.09 0.30 58 LYS+ : 0.66 1.26 0.06 0.89 59 GLY : 0.66 0.65 0.15 0.21 60 GLU- : 0.66 1.09 0.12 0.81 61 LEU : 0.55 1.29 0.16 0.97 62 THR : 0.88 1.24 0.15 0.55 63 ASP- : 0.61 1.08 0.32 0.95 64 GLY : 0.47 0.48 0.19 0.20 65 ALA : 0.50 0.56 0.04 0.08 66 LYS+ : 0.44 0.82 0.05 0.70 67 SER : 0.45 0.51 0.05 0.13 68 LEU : 0.46 0.75 0.02 0.36 69 LYS+ : 0.43 0.82 0.02 0.58 70 ASP- : 0.37 0.74 0.02 0.55 71 LEU : 0.35 0.48 0.02 0.22 72 GLY : 0.41 0.45 0.05 0.10 73 VAL : 0.36 0.46 0.06 0.17 74 ARG+ : 0.31 1.40 0.04 1.34 75 ASP- : 0.38 0.88 0.06 0.76 76 GLY : 0.38 0.41 0.05 0.12 77 TYR : 0.26 0.79 0.06 0.73 78 ARG+ : 0.27 1.49 0.05 1.63 79 ILE : 0.26 0.38 0.04 0.25 80 HIS+ : 0.24 0.27 0.05 0.11 81 ALA : 0.29 0.32 0.04 0.07 82 VAL : 0.36 0.41 0.07 0.16 83 ASP- : 0.50 1.20 0.07 0.95 84 VAL : 0.55 0.94 0.06 0.74 85 THR : 0.72 1.01 0.06 0.45 86 GLY : 0.87 0.94 0.05 0.07 87 GLY : 1.15 1.33 0.24 0.59 88 ASN : 1.21 1.74 0.40 1.43 89 GLU- : 2.34 3.11 0.46 1.61 90 ASP- : 3.56 4.17 0.00 0.00