Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.24 20 7.4 0.38 0 2.6 0.16 1 19.2 4.43 2 1.29 28 8.2 0.27 0 2.7 0.16 1 21.6 3.74 3 1.44 20 7.9 0.27 1 3.0 0.22 2 26.2 4.67 4 1.45 23 8.0 0.43 0 2.8 0.17 2 22.5 3.51 5 1.49 25 7.9 0.45 0 3.3 0.20 1 20.1 4.36 6 1.49 33 9.1 0.42 0 2.9 0.15 1 21.6 3.67 7 1.56 33 9.1 0.39 0 3.1 0.17 2 24.6 3.56 8 1.57 30 8.8 0.31 1 2.7 0.20 4 40.7 8.45 9 1.61 24 8.7 0.42 0 3.0 0.16 1 19.6 3.21 10 1.66 29 8.8 0.45 0 3.7 0.17 2 28.3 7.44 11 1.70 32 9.1 0.25 0 3.8 0.16 4 36.8 7.13 12 1.78 30 9.4 0.34 1 3.6 0.22 1 23.2 4.56 13 1.79 37 9.1 0.38 0 4.0 0.19 2 21.8 4.94 14 1.91 23 7.9 0.64 1 3.5 0.31 5 27.3 3.82 15 1.94 31 9.5 0.46 0 3.6 0.16 3 24.3 4.23 16 1.97 31 10.5 0.40 0 3.4 0.16 2 23.0 4.10 17 1.99 38 10.3 0.40 0 3.6 0.18 3 32.4 5.30 18 2.00 34 9.6 0.34 1 3.9 0.27 8 40.2 10.85 19 2.00 30 9.8 0.40 0 3.7 0.17 6 37.0 4.76 20 2.03 27 9.5 0.47 0 3.6 0.17 5 38.4 6.47 Ave 1.69 29 8.9 0.39 0 3.3 0.19 3 27.5 5.16 +/- 0.25 5 0.8 0.09 0 0.4 0.04 2 7.2 1.91 Min 1.24 20 7.4 0.25 0 2.6 0.15 1 19.2 3.21 Max 2.03 38 10.5 0.64 1 4.0 0.31 8 40.7 10.85 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 1 0.01 0.20 * Upper HA THR 11 - HB THR 11 2.80 20 0.14 0.15 +++++*++++++++++++++ Upper HN VAL 4 - HB VAL 4 3.27 19 0.14 0.24 +++++++ +++++++++*++ Upper HB2 TYR 5 - HN ASP- 6 3.61 15 0.22 0.40 +++++++ + ++++++ * Upper HB2 LEU 7 - HN GLU- 8 3.92 1 0.02 0.14 * Upper HN ALA 13 - HA ALA 13 2.80 4 0.09 0.11 + + * + Upper HA THR 41 - HN THR 42 2.86 7 0.08 0.18 * + + ++ ++ Upper HB3 GLU- 19 - HN LYS+ 20 3.98 1 0.01 0.12 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 3 0.06 0.43 + * + Upper HN TYR 5 - HA ALA 24 4.88 1 0.02 0.21 * Upper HN MET 26 - HB3 MET 26 2.90 1 0.02 0.13 * Upper HB3 SER 27 - HN LEU 28 3.83 1 0.01 0.19 * Upper HB2 LYS+ 34 - HN LEU 35 3.55 1 0.02 0.12 * Upper HB2 LEU 35 - HN GLU- 36 4.10 2 0.01 0.13 * + Upper HA GLU- 36 - HN GLY 40 3.86 4 0.05 0.12 * ++ + Upper HN GLU- 36 - HB2 GLU- 36 3.36 9 0.07 0.17 +*+ ++ +++ + Upper HN GLU- 36 - HB3 GLU- 36 3.36 11 0.09 0.19 ++++ + ++ * +++ Upper HA LEU 37 - HB3 LEU 37 2.90 10 0.10 0.11 + + + ++ ++ ++* Upper HA VAL 39 - HN THR 41 4.04 12 0.11 0.17 + ++* ++ +++ +++ Upper HB THR 41 - HN THR 42 3.21 6 0.08 0.27 + + * ++ + Upper HB THR 42 - HN VAL 43 3.11 1 0.03 0.12 * Upper HN SER 45 - HB3 SER 45 3.27 3 0.07 0.18 + * + Upper HA SER 45 - HN MET 46 3.21 2 0.02 0.12 * + Upper HB2 GLN 56 - HN LEU 57 4.10 11 0.12 0.31 ++ + +++ *+++ + Upper HN GLN 56 - HB3 GLN 56 3.48 9 0.11 0.41 + + * + +++++ Upper HA SER 27 - HA2 GLY 64 4.48 10 0.11 0.23 + + + *+ + + ++ + Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 7 0.07 0.21 + *++ + + + Upper HN ASP- 75 - HB2 ASP- 75 3.24 1 0.02 0.19 * Upper HN ARG+ 47 - HA ALA 81 4.01 15 0.12 0.19 +* ++ ++ + ++++++++ Upper HN ASP- 83 - HB3 ASP- 83 3.27 4 0.09 0.21 + + + * Upper HN VAL 84 - HB VAL 84 3.45 1 0.01 0.10 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 5 0.08 0.37 + + + + * Upper HA ASP- 52 - HN GLY 53 3.45 9 0.06 0.16 + ++ +*+ ++ + Upper HB3 ASP- 52 - HN GLY 53 3.48 3 0.03 0.25 + + * Upper HB2 ASP- 52 - HN GLY 53 3.48 3 0.04 0.22 + + * Upper HB2 ASP- 70 - HN LEU 71 3.64 4 0.08 0.16 + ++ * Upper HA LYS+ 34 - HB2 LEU 37 3.21 1 0.04 0.10 * Upper HA LYS+ 32 - HB2 LEU 35 3.58 2 0.01 0.16 * + Upper HB3 TYR 5 - HN ASP- 6 3.61 5 0.06 0.47 + ++ + * Upper HB3 PRO 23 - HN MET 26 3.86 20 0.21 0.31 +++++++*++++++++++++ Upper HA LEU 61 - HG LEU 61 3.83 1 0.01 0.13 * Upper HA GLU- 3 - HG2 GLU- 3 3.21 1 0.02 0.34 * Upper HN GLN 56 - HG3 GLN 56 4.10 1 0.01 0.24 * Upper HA PHE 51 - HG3 LYS+ 58 5.50 1 0.01 0.10 * Upper HA LYS+ 33 - HG2 GLU- 36 3.98 8 0.11 0.32 +++ + ++ * + Upper HA LYS+ 66 - HG3 LYS+ 66 3.76 1 0.02 0.16 * Upper HN LEU 28 - HG LEU 71 4.85 1 0.03 0.11 * Upper HN HIS+ 80 - HN ALA 81 4.32 3 0.07 0.14 * + + Upper HN LEU 7 - HB3 LEU 7 3.55 6 0.08 0.22 + ++ + + * Upper HB2 ASP- 6 - HN LEU 7 4.04 5 0.05 0.26 + ++ + * Upper HB3 ASP- 6 - HN LEU 7 4.04 5 0.05 0.26 + ++ + * Upper HN ASP- 6 - HB3 ASP- 6 3.24 12 0.08 0.15 + * ++ ++++++ ++ Upper HN ASP- 6 - HB2 ASP- 6 3.24 6 0.07 0.13 + + +++ * Upper HN ASP- 6 - HN TYR 77 4.91 4 0.07 0.14 *+ + + Upper HB VAL 4 - HN TYR 5 3.39 6 0.09 0.30 + ++* ++ Upper HN TYR 5 - HA PRO 23 3.58 4 0.05 0.15 + +* + Upper HB THR 62 - HN ASP- 63 3.89 20 0.19 0.64 +++++++++++++*++++++ Upper HB2 MET 26 - HN SER 27 3.89 15 0.13 0.18 +++ +++ ++++++*+ + Upper HB2 SER 45 - HN MET 46 4.10 4 0.05 0.11 * + + + Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 3 0.05 0.37 * + + Upper HN LYS+ 66 - HB3 LYS+ 66 3.52 1 0.04 0.12 * Upper HB2 ASP- 63 - HN LYS+ 66 4.26 1 0.03 0.14 * Upper HN ASP- 52 - HB3 ASP- 52 3.42 2 0.02 0.30 * + Upper HN ASP- 52 - HB2 ASP- 52 3.42 1 0.01 0.12 * Upper HB2 LEU 28 - HN ASN 29 3.55 3 0.07 0.25 + +* Upper HA1 GLY 53 - HN ASP- 55 4.20 1 0.02 0.18 * Upper HB3 LEU 68 - HN LYS+ 69 3.70 3 0.06 0.15 + + * Upper HN MET 26 - HN LEU 68 4.17 4 0.04 0.18 + + + * Upper HA PHE 51 - HN GLN 56 4.32 2 0.05 0.20 * + Upper HN ASP- 75 - HB3 ASP- 75 3.24 2 0.04 0.21 + * Upper HB2 ARG+ 74 - HN ASP- 75 3.21 2 0.05 0.14 + * Upper HN LEU 37 - HN VAL 39 3.79 2 0.05 0.10 + * Upper HB2 GLU- 36 - HN LEU 37 3.61 9 0.19 0.46 +++ ++ ++* + Upper HB3 GLU- 36 - HN LEU 37 3.61 8 0.10 0.24 +++ + ++ * + Upper HN SER 67 - HN LYS+ 69 4.51 5 0.06 0.17 * ++ + + Upper HA LEU 61 - HN THR 62 2.96 13 0.11 0.25 + *++ +++++ ++++ Upper HB2 ASP- 63 - HN GLY 64 4.07 1 0.01 0.11 * Upper HN THR 42 - HN VAL 43 4.20 20 0.18 0.23 ++++++++++*+++++++++ Upper HB THR 10 - HN THR 11 2.83 7 0.09 0.20 * +++ + ++ Upper HN THR 11 - HA HIS+ 80 4.72 3 0.05 0.14 * + + Upper HN GLY 53 - HN ASP- 55 4.07 3 0.04 0.27 * + + Upper HN LEU 28 - HN LYS+ 66 4.35 12 0.10 0.17 +++ +++*+ + +++ Upper HN SER 27 - HN LEU 28 4.26 11 0.10 0.24 + ++ + + ++*++ + Upper HN TYR 5 - HN ALA 24 3.95 3 0.04 0.21 +* + Upper HN VAL 4 - HN ALA 24 4.07 4 0.09 0.20 *+ + + Upper HN MET 18 - HN GLU- 19 4.20 1 0.06 0.13 * Upper HN SER 45 - HN VAL 84 5.04 6 0.07 0.14 *+ + + + + Upper HN ILE 48 - HN LEU 61 4.51 1 0.03 0.12 * Upper HN ASP- 54 - HN GLN 56 3.39 4 0.03 0.18 * + + + Upper HN GLY 59 - HN GLU- 60 4.23 9 0.10 0.15 +++ ++ ++ +* Upper HN LEU 50 - HN LEU 61 4.01 5 0.08 0.25 ++ + +* Upper HN VAL 82 - HN ASP- 83 4.20 6 0.07 0.16 + + + + + * Upper HN PHE 51 - HA LEU 57 5.00 4 0.06 0.14 + *+ + Upper HN LYS+ 69 - HB3 ASP- 70 5.13 2 0.08 0.14 + * Upper HA THR 85 - HN GLY 86 3.14 1 0.08 0.10 * Upper QA GLY 87 - HN ASP- 90 6.38 1 0.01 0.23 * Upper HN THR 42 - HB THR 42 3.64 2 0.06 0.18 + * Upper HA LYS+ 33 - HN GLU- 36 3.27 10 0.07 0.16 +++ ++ ++* + + Upper HA LYS+ 34 - HN LEU 37 3.21 8 0.08 0.17 + + ++ *++ + Upper HN THR 11 - HB THR 11 3.30 3 0.08 0.13 + + * Upper HA ASP- 70 - HN LEU 71 3.39 20 0.12 0.15 +++*++++++++++++++++ Upper HB THR 11 - HN ALA 81 5.04 1 0.03 0.13 * Upper HB2 LEU 68 - HN VAL 73 5.50 1 0.03 0.11 * Upper HN LYS+ 32 - HE2 LYS+ 32 5.50 2 0.02 0.15 * + Upper HN GLN 56 - HG2 GLN 56 4.10 1 0.01 0.14 * Upper HN LEU 31 - HG2 LYS+ 32 5.50 1 0.01 0.19 * Upper HB3 TYR 5 - HN TYR 22 5.50 1 0.02 0.11 * Upper HG2 GLU- 36 - HN THR 41 5.50 5 0.05 0.13 *+ + + + Upper QG2 THR 10 - HN THR 14 6.53 1 0.01 0.10 * Upper HA GLN 49 - HD2 HIS+ 80 4.94 2 0.06 0.12 + * Upper HA HIS+ 80 - HE1 HIS+ 80 5.19 1 0.06 0.13 * Upper HN GLY 53 - QB GLN 56 4.12 3 0.07 0.28 * + + Upper HN GLN 56 - QG GLN 56 3.53 1 0.01 0.25 * VdW HD2 TYR 5 - O TYR 5 2.20 1 0.02 0.27 * VdW HD1 TYR 5 - O TYR 5 2.20 1 0.01 0.20 * VdW O ASP- 52 - HB2 GLN 56 2.20 1 0.02 0.22 * VdW HN GLN 56 - CG GLN 56 2.35 1 0.01 0.22 * VdW O LEU 61 - OG1 THR 62 2.40 1 0.02 0.31 * Angle PSI TYR 5 112.00 140.00 20 5.16 10.85 +++++++++++++++++*++ Angle PSI ASP- 6 116.00 142.00 3 1.09 4.35 * + + Angle PHI LEU 7 235.00 273.00 6 1.22 3.46 + + + ++ * Angle PSI LEU 7 129.00 155.00 3 0.90 3.72 + + * Angle PHI GLU- 8 213.00 249.00 2 0.56 3.06 + * Angle PHI LEU 28 287.00 307.00 3 1.08 2.10 + *+ Angle PHI ASP- 30 284.00 304.00 2 0.68 3.60 * + Angle PSI LEU 31 311.50 331.50 2 0.45 2.59 + * Angle PHI LEU 37 285.00 305.00 1 0.24 2.05 * Angle PSI GLN 49 140.00 160.00 4 1.16 3.04 * + ++ Angle PHI LEU 50 223.00 251.00 1 0.40 2.57 * Angle PSI LEU 50 110.00 132.00 1 0.28 3.40 * Angle PHI PHE 51 233.00 267.00 1 0.15 2.53 * Angle PSI PHE 51 123.00 169.00 1 0.32 2.74 * Angle PHI LEU 57 278.00 302.00 1 0.49 2.38 * Angle PHI THR 62 83.00 103.00 1 0.21 3.82 * Angle PSI THR 62 358.00 18.00 1 1.19 3.15 * Angle PSI LEU 68 314.00 334.00 1 0.74 3.70 * Angle PSI LEU 71 347.00 19.00 1 0.39 2.03 * Angle PSI ASN 88 124.00 160.00 1 0.22 4.32 * 113 violated distance constraints. 5 violated van der Waals constraints. 20 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.55 +/- 0.09 A (0.44..0.80 A) Average heavy atom RMSD to mean : 1.04 +/- 0.10 A (0.88..1.23 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 0.68 0.74 0.53 0.84 0.85 0.80 1.00 0.67 0.58 0.54 0.65 0.80 0.65 0.73 0.61 0.83 0.86 1.02 0.86 0.49 2 1.37 0.78 0.61 0.64 0.74 0.75 1.19 0.66 0.86 0.80 0.69 0.89 0.67 0.78 0.58 0.75 1.06 0.88 0.72 0.53 3 1.41 1.47 0.68 0.73 0.84 0.70 0.98 0.74 0.79 0.78 0.77 0.94 0.68 0.78 0.77 0.85 0.90 0.86 0.79 0.54 4 1.19 1.30 1.34 0.82 0.86 0.74 1.01 0.72 0.59 0.48 0.62 0.77 0.65 0.69 0.54 0.81 0.83 0.88 0.76 0.44 5 1.44 1.27 1.30 1.40 0.55 0.53 0.93 0.69 0.87 0.89 0.81 0.88 0.54 0.93 0.76 0.73 1.03 0.80 0.67 0.52 6 1.54 1.38 1.65 1.49 1.36 0.54 1.10 0.81 0.88 0.88 0.91 0.76 0.65 1.00 0.84 0.89 1.20 0.87 0.63 0.61 7 1.40 1.48 1.41 1.47 1.19 1.33 0.91 0.79 0.82 0.76 0.84 0.74 0.65 0.90 0.79 0.86 0.98 0.75 0.59 0.50 8 1.72 1.77 1.68 1.57 1.64 1.77 1.69 1.00 0.77 0.93 1.01 1.07 0.90 1.15 1.03 1.03 0.71 1.06 1.06 0.80 9 1.39 1.44 1.34 1.50 1.47 1.60 1.60 1.79 0.71 0.80 0.46 0.87 0.64 0.61 0.64 0.54 0.90 0.83 0.85 0.46 10 1.52 1.59 1.51 1.27 1.60 1.58 1.61 1.25 1.56 0.51 0.73 0.74 0.67 0.73 0.64 0.89 0.72 1.05 0.88 0.50 11 1.37 1.49 1.50 1.47 1.56 1.64 1.42 1.59 1.52 1.40 0.74 0.75 0.74 0.82 0.71 0.94 0.83 0.95 0.82 0.52 12 1.41 1.30 1.46 1.31 1.49 1.43 1.63 1.62 1.27 1.49 1.46 0.85 0.74 0.68 0.56 0.66 0.88 0.80 0.81 0.48 13 1.50 1.56 1.58 1.60 1.48 1.46 1.27 1.77 1.59 1.60 1.34 1.57 0.82 0.84 0.72 0.98 1.03 0.88 0.69 0.61 14 1.32 1.31 1.41 1.25 1.30 1.29 1.41 1.41 1.43 1.16 1.43 1.30 1.54 0.87 0.70 0.69 0.96 0.90 0.80 0.46 15 1.45 1.48 1.41 1.34 1.62 1.61 1.54 1.74 1.31 1.49 1.55 1.29 1.54 1.49 0.61 0.82 0.84 0.91 0.86 0.58 16 1.28 1.39 1.50 1.25 1.45 1.56 1.49 1.76 1.39 1.37 1.46 1.43 1.41 1.39 1.43 0.84 0.87 0.84 0.67 0.45 17 1.54 1.36 1.49 1.50 1.41 1.51 1.55 1.73 1.23 1.59 1.61 1.33 1.59 1.36 1.36 1.53 0.97 0.77 0.93 0.60 18 1.62 1.74 1.61 1.55 1.76 1.92 1.76 1.33 1.71 1.37 1.60 1.58 1.80 1.52 1.55 1.71 1.73 1.02 1.00 0.72 19 1.70 1.67 1.59 1.68 1.49 1.60 1.43 1.93 1.48 1.86 1.62 1.66 1.51 1.71 1.64 1.58 1.61 1.90 0.59 0.66 20 1.66 1.44 1.57 1.50 1.44 1.46 1.44 1.55 1.73 1.52 1.56 1.57 1.55 1.45 1.68 1.59 1.70 1.62 1.54 0.54 mean 0.98 0.98 1.01 0.92 0.97 1.08 1.00 1.23 1.02 1.02 1.03 0.96 1.08 0.88 1.03 0.99 1.05 1.23 1.22 1.10 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.75 +/- 0.14 A (0.53..1.02 A) (heavy): 1.47 +/- 0.14 A (1.19..1.72 A) Structure 2 (bb ): 0.78 +/- 0.15 A (0.58..1.19 A) (heavy): 1.46 +/- 0.15 A (1.27..1.77 A) Structure 3 (bb ): 0.79 +/- 0.08 A (0.68..0.98 A) (heavy): 1.49 +/- 0.11 A (1.30..1.68 A) Structure 4 (bb ): 0.71 +/- 0.14 A (0.48..1.01 A) (heavy): 1.42 +/- 0.14 A (1.19..1.68 A) Structure 5 (bb ): 0.77 +/- 0.14 A (0.53..1.03 A) (heavy): 1.46 +/- 0.14 A (1.19..1.76 A) Structure 6 (bb ): 0.83 +/- 0.17 A (0.54..1.20 A) (heavy): 1.54 +/- 0.15 A (1.29..1.92 A) Structure 7 (bb ): 0.76 +/- 0.12 A (0.53..0.98 A) (heavy): 1.48 +/- 0.14 A (1.19..1.76 A) Structure 8 (bb ): 0.99 +/- 0.12 A (0.71..1.19 A) (heavy): 1.65 +/- 0.17 A (1.25..1.93 A) Structure 9 (bb ): 0.73 +/- 0.13 A (0.46..1.00 A) (heavy): 1.49 +/- 0.16 A (1.23..1.79 A) Structure 10 (bb ): 0.76 +/- 0.13 A (0.51..1.05 A) (heavy): 1.49 +/- 0.16 A (1.16..1.86 A) Structure 11 (bb ): 0.77 +/- 0.14 A (0.48..0.95 A) (heavy): 1.51 +/- 0.09 A (1.34..1.64 A) Structure 12 (bb ): 0.75 +/- 0.13 A (0.46..1.01 A) (heavy): 1.45 +/- 0.13 A (1.27..1.66 A) Structure 13 (bb ): 0.84 +/- 0.11 A (0.69..1.07 A) (heavy): 1.54 +/- 0.12 A (1.27..1.80 A) Structure 14 (bb ): 0.73 +/- 0.11 A (0.54..0.96 A) (heavy): 1.39 +/- 0.12 A (1.16..1.71 A) Structure 15 (bb ): 0.82 +/- 0.13 A (0.61..1.15 A) (heavy): 1.50 +/- 0.13 A (1.29..1.74 A) Structure 16 (bb ): 0.72 +/- 0.13 A (0.54..1.03 A) (heavy): 1.47 +/- 0.13 A (1.25..1.76 A) Structure 17 (bb ): 0.83 +/- 0.12 A (0.54..1.03 A) (heavy): 1.51 +/- 0.14 A (1.23..1.73 A) Structure 18 (bb ): 0.93 +/- 0.12 A (0.71..1.20 A) (heavy): 1.65 +/- 0.16 A (1.33..1.92 A) Structure 19 (bb ): 0.88 +/- 0.11 A (0.59..1.06 A) (heavy): 1.64 +/- 0.14 A (1.43..1.93 A) Structure 20 (bb ): 0.79 +/- 0.13 A (0.59..1.06 A) (heavy): 1.56 +/- 0.09 A (1.44..1.73 A) Mean structure (bb ): 0.55 +/- 0.09 A (0.44..0.80 A) (heavy): 1.04 +/- 0.10 A (0.88..1.23 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.31 2.28 0.00 0.00 2 THR : 0.86 1.33 0.16 0.80 3 GLU- : 0.43 0.99 0.13 0.81 4 VAL : 0.32 0.35 0.05 0.09 5 TYR : 0.35 1.47 0.03 1.42 6 ASP- : 0.45 1.27 0.08 1.11 7 LEU : 0.47 0.89 0.04 0.84 8 GLU- : 0.42 0.98 0.05 1.04 9 ILE : 0.40 0.65 0.06 0.48 10 THR : 0.30 0.74 0.06 0.67 11 THR : 0.28 0.32 0.03 0.05 12 ASN : 0.33 0.74 0.02 0.62 13 ALA : 0.46 0.51 0.04 0.08 14 THR : 0.42 0.46 0.06 0.16 15 ASP- : 0.42 0.95 0.05 0.76 16 PHE : 0.41 2.20 0.06 2.16 17 PRO : 0.39 0.49 0.03 0.05 18 MET : 0.29 0.94 0.03 0.75 19 GLU- : 0.30 0.75 0.04 0.66 20 LYS+ : 0.30 0.83 0.03 0.77 21 LYS+ : 0.35 1.17 0.05 1.14 22 TYR : 0.35 0.90 0.05 0.80 23 PRO : 0.32 0.34 0.02 0.04 24 ALA : 0.31 0.35 0.04 0.08 25 GLY : 0.23 0.24 0.03 0.04 26 MET : 0.23 0.57 0.04 0.54 27 SER : 0.31 0.40 0.04 0.18 28 LEU : 0.39 0.58 0.02 0.27 29 ASN : 0.45 0.74 0.03 0.53 30 ASP- : 0.44 0.81 0.04 0.58 31 LEU : 0.43 0.76 0.03 0.56 32 LYS+ : 0.44 1.27 0.04 1.37 33 LYS+ : 0.41 0.66 0.05 0.46 34 LYS+ : 0.49 0.95 0.04 0.80 35 LEU : 0.51 0.80 0.03 0.47 36 GLU- : 0.53 1.21 0.04 1.33 37 LEU : 0.49 0.60 0.06 0.16 38 VAL : 0.49 0.51 0.04 0.12 39 VAL : 0.50 0.53 0.03 0.13 40 GLY : 0.54 0.55 0.04 0.05 41 THR : 0.46 0.77 0.06 0.60 42 THR : 0.46 0.58 0.09 0.24 43 VAL : 0.54 0.68 0.05 0.14 44 ASP- : 0.52 0.87 0.05 0.51 45 SER : 0.48 0.60 0.05 0.12 46 MET : 0.41 0.89 0.07 0.74 47 ARG+ : 0.39 1.19 0.05 1.12 48 ILE : 0.34 0.65 0.04 0.52 49 GLN : 0.27 0.96 0.03 0.91 50 LEU : 0.30 0.56 0.07 0.39 51 PHE : 0.46 1.12 0.13 0.78 52 ASP- : 0.79 1.45 0.46 1.28 53 GLY : 1.13 1.24 0.54 0.73 54 ASP- : 1.01 1.94 0.48 1.07 55 ASP- : 0.75 1.19 0.22 0.69 56 GLN : 0.61 1.20 0.11 0.81 57 LEU : 0.58 0.80 0.05 0.44 58 LYS+ : 0.55 0.86 0.05 0.68 59 GLY : 0.64 0.63 0.14 0.21 60 GLU- : 0.49 1.02 0.11 0.77 61 LEU : 0.63 1.74 0.15 1.13 62 THR : 1.01 1.28 0.11 0.28 63 ASP- : 0.64 1.09 0.30 0.92 64 GLY : 0.57 0.57 0.20 0.23 65 ALA : 0.59 0.64 0.05 0.07 66 LYS+ : 0.46 0.90 0.08 0.80 67 SER : 0.35 0.38 0.05 0.12 68 LEU : 0.39 0.56 0.03 0.25 69 LYS+ : 0.39 0.75 0.02 0.59 70 ASP- : 0.38 0.75 0.02 0.56 71 LEU : 0.37 0.48 0.03 0.24 72 GLY : 0.35 0.37 0.05 0.12 73 VAL : 0.32 0.62 0.22 0.55 74 ARG+ : 0.35 1.24 0.20 1.20 75 ASP- : 0.32 1.25 0.06 1.18 76 GLY : 0.34 0.36 0.03 0.07 77 TYR : 0.26 0.77 0.05 0.73 78 ARG+ : 0.23 1.61 0.05 1.74 79 ILE : 0.24 0.43 0.03 0.32 80 HIS+ : 0.24 0.27 0.04 0.11 81 ALA : 0.29 0.31 0.05 0.08 82 VAL : 0.35 0.43 0.07 0.17 83 ASP- : 0.49 1.01 0.05 0.75 84 VAL : 0.63 0.81 0.05 0.35 85 THR : 0.92 1.02 0.04 0.12 86 GLY : 1.21 1.28 0.07 0.11 87 GLY : 1.63 1.88 0.27 0.72 88 ASN : 1.69 2.06 0.74 1.66 89 GLU- : 3.49 4.44 0.65 1.73 90 ASP- : 5.01 5.55 0.00 0.00