Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.12 35 24.9 1.13 6 7.4 0.31 1 54.8 6.55 2 9.25 34 25.2 1.04 4 8.0 0.32 1 50.8 6.65 3 9.43 32 24.9 1.16 6 7.9 0.30 2 47.0 5.29 4 9.50 36 23.4 1.35 3 7.7 0.33 3 70.5 9.05 5 9.56 32 24.8 1.27 2 7.7 0.25 2 60.8 6.41 6 9.63 33 25.0 1.07 6 8.6 0.33 1 54.9 6.49 7 9.66 39 25.1 1.13 6 8.1 0.34 1 63.7 6.56 8 9.72 34 24.6 1.14 6 8.8 0.28 2 50.8 6.09 9 9.81 41 26.3 1.20 5 8.0 0.31 2 45.6 5.91 10 9.93 39 25.6 1.07 4 9.0 0.36 4 69.3 8.77 11 10.02 40 24.8 1.10 6 8.6 0.36 2 44.5 6.12 12 10.07 37 25.2 1.09 8 9.2 0.35 3 60.5 6.20 13 10.19 48 27.2 1.03 5 9.2 0.35 3 63.0 7.31 14 10.26 34 25.7 1.17 6 9.0 0.28 2 58.3 6.87 15 10.33 44 27.1 1.13 4 8.3 0.31 1 63.4 6.69 16 10.38 35 25.7 1.19 3 8.4 0.30 3 89.5 8.99 17 10.77 40 28.0 1.12 7 9.9 0.30 1 56.7 6.90 18 10.94 39 27.2 1.10 4 10.0 0.31 3 77.1 7.30 19 11.00 49 29.4 1.08 4 9.6 0.30 1 68.7 6.85 20 11.01 48 29.0 1.15 4 8.7 0.41 2 77.4 6.98 Ave 10.03 38 26.0 1.14 5 8.6 0.32 2 61.4 6.90 +/- 0.56 5 1.5 0.07 1 0.7 0.03 1 11.4 0.97 Min 9.12 32 23.4 1.03 2 7.4 0.25 1 44.5 5.29 Max 11.01 49 29.4 1.35 8 10.0 0.41 4 89.5 9.05 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HB VAL 84 2.65 2 0.03 0.35 + * Upper HA THR 11 - HB THR 11 2.68 20 0.25 0.29 +++++++++++++++++++* Upper HA THR 62 - HB THR 62 2.71 4 0.09 0.33 + *+ + Upper HB2 TYR 5 - HN ASP- 6 3.42 19 0.44 0.54 +++++++*+++++++ ++++ Upper HN ASP- 6 - HB3 ASP- 6 3.14 3 0.06 0.26 + * + Upper HN LEU 7 - HB3 LEU 7 3.55 8 0.14 0.28 ++ + + ++ * + Upper HB2 LEU 7 - HN GLU- 8 3.73 1 0.02 0.23 * Upper HA THR 41 - HN THR 42 2.83 1 0.10 0.20 * Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 7 0.17 0.24 + + +++ + * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 2 0.03 0.27 *+ Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 3 0.08 0.59 ++ * Upper HA ALA 24 - HN LYS+ 69 3.73 7 0.17 0.28 +++ + *+ + Upper HB2 MET 26 - HN SER 27 3.89 2 0.14 0.21 +* Upper HB2 SER 27 - HN LEU 28 3.64 5 0.17 0.26 * + + ++ Upper HB3 SER 27 - HN LEU 28 3.64 3 0.15 0.24 +* + Upper HB2 LEU 28 - HN ASN 29 3.55 19 0.39 0.59 +++ ++++++++++++++*+ Upper HA LYS+ 32 - HB3 LEU 35 3.39 1 0.09 0.22 * Upper HA GLU- 36 - HN GLY 40 3.70 1 0.10 0.26 * Upper HN GLU- 36 - HB2 GLU- 36 3.24 7 0.10 0.31 ++ ++ + + * Upper HN GLU- 36 - HB3 GLU- 36 3.24 12 0.17 0.31 * +++ +++ +++++ Upper HA LEU 37 - HB3 LEU 37 2.74 20 0.27 0.28 +++++++++++++++++*++ Upper HA VAL 39 - HN THR 41 3.86 17 0.24 0.37 +++++++++ ++++++ +* Upper HB THR 41 - HN THR 42 3.21 8 0.11 0.29 ++ * + ++ + + Upper HA THR 41 - HB THR 41 2.83 12 0.13 0.23 ++ + +++++ * ++ + Upper HB2 SER 45 - HN MET 46 4.01 2 0.11 0.25 + * Upper HB2 MET 46 - HN ARG+ 47 4.07 2 0.10 0.21 + * Upper HN ASP- 54 - HB3 ASP- 54 3.30 6 0.09 0.29 + + + + * + Upper HN ASP- 55 - HB2 ASP- 55 3.58 2 0.02 0.25 * + Upper HB2 GLN 56 - HN LEU 57 3.92 7 0.18 0.38 + + * + ++ + Upper HN GLN 56 - HB3 GLN 56 3.33 9 0.28 0.56 + ++++ + + +* Upper HB3 GLN 56 - HN LEU 57 3.92 1 0.03 0.40 * Upper HN LYS+ 66 - HB3 LYS+ 66 3.36 10 0.17 0.47 + *+ + + + + +++ Upper HN ASP- 75 - HB2 ASP- 75 3.08 7 0.11 0.33 + *+++ + + Upper HN ASP- 75 - HB3 ASP- 75 3.08 1 0.04 0.21 * Upper HB3 ASP- 83 - HN VAL 84 3.89 4 0.06 0.24 + +* + Upper HN VAL 84 - HB VAL 84 3.30 2 0.04 0.22 * + Upper HA ASP- 52 - HN GLY 53 3.30 2 0.02 0.26 + * Upper HN SER 27 - HB3 ASP- 30 3.73 10 0.19 0.25 ++ + ++ + ++*+ Upper HN ASP- 63 - HB3 ASP- 63 3.05 19 0.85 1.04 +++ +++++++++++*++++ Upper HA LEU 28 - HB3 LEU 31 3.17 1 0.01 0.22 * Upper HA LYS+ 32 - HB2 LEU 35 3.39 4 0.06 0.35 + + *+ Upper HB3 TYR 5 - HN ASP- 6 3.42 1 0.03 0.61 * Upper HG2 MET 26 - HN LEU 31 4.94 2 0.07 0.27 * + Upper HB2 LEU 28 - HA2 GLY 64 4.54 1 0.01 0.29 * Upper HN LYS+ 34 - HG2 LYS+ 34 4.29 9 0.17 0.32 + + + ++ + *++ Upper HN ARG+ 47 - HG2 ARG+ 47 4.66 1 0.01 0.21 * Upper HG LEU 50 - HA TYR 77 5.50 2 0.05 0.47 *+ Upper HN GLN 56 - HG3 GLN 56 3.83 1 0.02 0.38 * Upper HG3 GLN 56 - HN LEU 57 5.16 1 0.02 0.24 * Upper HD22 ASN 29 - HA1 GLY 64 5.50 7 0.17 0.34 * + +++++ Upper HA LYS+ 66 - HG3 LYS+ 66 3.52 4 0.11 0.24 * + ++ Upper HA LEU 68 - HG LEU 71 3.79 6 0.11 0.32 + ++ + *+ Upper HG LEU 50 - HA VAL 73 3.92 4 0.12 0.26 + + * + Upper HB3 ARG+ 74 - QE TYR 77 6.69 2 0.03 0.28 + * Upper HG LEU 50 - HA ILE 79 4.32 3 0.13 0.40 ++* Upper HA LYS+ 33 - HG2 GLU- 36 3.70 3 0.08 0.50 * + + Upper HA ASN 29 - HB3 ASP- 63 3.48 15 0.31 1.35 +++* + +++++++ + ++ Upper HA ASN 29 - HB2 ASP- 63 3.48 20 1.11 1.27 ++++*+++++++++++++++ Upper QB ALA 13 - HB THR 14 5.69 2 0.03 0.27 + * Upper HA GLU- 36 - QG2 THR 41 4.95 2 0.07 0.25 + * Upper HG LEU 50 - QD1 ILE 79 3.74 3 0.05 0.41 +*+ Upper HG3 GLU- 60 - QG2 THR 62 5.23 1 0.02 0.24 * Upper HN GLY 25 - HA MET 26 4.35 15 0.21 0.30 ++ ++ +* +++++++ ++ Upper HN ARG+ 47 - HA ALA 81 3.83 16 0.28 0.42 +++++ ++ ++++++++* Upper HN LEU 61 - HB3 LEU 61 3.70 2 0.03 0.35 + * Upper HB2 ASP- 6 - HN LEU 7 4.04 6 0.16 0.48 + +*+ + + Upper HB3 ASP- 6 - HN LEU 7 4.04 5 0.14 0.37 + + + * + Upper HN ASP- 6 - HB2 ASP- 6 3.14 2 0.06 0.23 + * Upper HN VAL 4 - HB VAL 4 3.14 19 0.33 0.47 +++++++++++++++ +++* Upper HB VAL 4 - HN TYR 5 3.24 5 0.13 0.26 + +* + + Upper HN ASP- 63 - HB2 ASP- 63 3.05 5 0.07 0.34 + + +* + Upper HB THR 62 - HN ASP- 63 3.89 5 0.26 0.64 +* + + + Upper HB2 ASP- 83 - HN VAL 84 3.89 3 0.04 0.22 + * + Upper HN ARG+ 47 - HN VAL 84 4.32 1 0.06 0.22 * Upper HN SER 27 - HN ASP- 30 4.04 11 0.22 0.32 + + ++ +*++ + + + Upper HN ALA 13 - HN THR 14 2.86 1 0.02 0.31 * Upper HB2 ASP- 63 - HN LYS+ 66 4.26 20 0.51 0.78 +++++++++++++++++*++ Upper HB3 ASP- 63 - HN LYS+ 66 4.26 19 0.57 0.73 +++ ++++++++++++++*+ Upper HN ASP- 55 - HB3 ASP- 55 3.58 2 0.04 0.24 * + Upper HA1 GLY 53 - HN ASP- 55 4.20 1 0.01 0.22 * Upper HA ASP- 63 - HN ALA 65 3.92 19 0.27 0.33 +++ +++++++++++++*++ Upper HB2 LEU 37 - HN VAL 38 3.64 4 0.13 0.24 + + + * Upper HA LEU 28 - HN LYS+ 32 4.32 1 0.03 0.65 * Upper HA PHE 51 - HN GLN 56 4.32 1 0.06 0.28 * Upper HB2 ARG+ 74 - HN ASP- 75 3.21 3 0.13 0.57 *++ Upper HA TYR 5 - HN ASP- 75 4.35 1 0.05 0.25 * Upper HB2 GLU- 36 - HN LEU 37 3.61 7 0.14 0.51 *+ ++ + + + Upper HB3 GLU- 36 - HN LEU 37 3.61 6 0.17 0.37 + + + + *+ Upper HN SER 45 - HB3 SER 45 3.27 1 0.08 0.22 * Upper HA LYS+ 66 - HN SER 67 2.68 2 0.03 0.24 +* Upper HA LEU 61 - HN THR 62 2.96 19 0.47 0.65 +++ ++++++*+++++++++ Upper HN THR 42 - HN VAL 43 4.20 4 0.18 0.30 + + * + Upper HB THR 10 - HN THR 11 2.83 2 0.11 0.27 + * Upper HN GLY 53 - HN ASP- 55 4.07 5 0.12 0.29 * + + + + Upper HN GLY 53 - HA TYR 77 4.48 1 0.07 0.25 * Upper HN LEU 28 - HN LYS+ 66 4.35 15 0.26 0.45 ++ * + +++++ ++++++ Upper HN SER 27 - HN LEU 28 4.26 1 0.06 0.21 * Upper HN ASP- 83 - HB3 ASP- 83 3.11 13 0.19 0.28 +++++* + ++ +++ + Upper HN ASP- 83 - HB2 ASP- 83 3.11 4 0.15 0.24 ++* + Upper HA THR 11 - HN THR 14 5.19 1 0.01 0.24 * Upper HN VAL 4 - HN ALA 24 4.07 4 0.16 0.32 * ++ + Upper HN SER 45 - HN VAL 84 5.04 1 0.09 0.22 * Upper HN ILE 48 - HN LEU 61 4.51 1 0.06 0.32 * Upper HN ASP- 54 - HN GLN 56 3.39 8 0.11 0.34 + *+++ + + + Upper HN LEU 50 - HN LEU 61 4.01 2 0.10 0.31 + * Upper HN SER 67 - HN LYS+ 69 4.51 12 0.20 0.30 ++ +++++ ++ *+ + Upper HA TYR 5 - HN GLY 76 4.94 1 0.06 0.22 * Upper HB2 ARG+ 74 - HN TYR 77 5.00 2 0.03 0.24 + * Upper HA ASN 29 - HN ASP- 30 3.36 15 0.21 0.23 *++++ +++ +++++++ Upper HA LYS+ 33 - HN GLU- 36 3.27 1 0.07 0.24 * Upper HB3 SER 67 - HN LEU 68 3.36 12 0.21 0.30 ++ + +++ +++++ * Upper HA ALA 65 - HN LYS+ 66 3.02 20 0.50 0.52 +++++++++++++++++*++ Upper HA ASP- 63 - HN GLY 64 2.68 15 0.50 0.92 +++* + +++++++ + ++ Upper HB THR 11 - HN ALA 81 5.04 1 0.05 0.21 * Upper HN ILE 48 - HG2 GLU- 60 5.50 2 0.03 0.23 * + Upper HN ASP- 63 - QD LYS+ 66 6.38 4 0.10 0.26 * ++ + Upper HN LEU 68 - HG LEU 68 3.11 1 0.02 0.21 * Upper HG LEU 28 - HN GLY 64 5.10 17 0.35 0.53 +++ +++*+++++++++ + Upper HG2 GLU- 36 - HN THR 41 5.50 1 0.08 0.28 * Upper HN ALA 65 - HG LEU 71 5.50 1 0.09 0.22 * Upper HA GLN 49 - HD2 HIS 80 4.96 1 0.10 0.20 * Upper HN ASP- 30 - QG LYS+ 32 5.30 1 0.02 0.23 * Upper HN GLY 53 - QB GLN 56 4.12 5 0.11 0.34 + + + +* Upper QB ASP- 63 - HN LYS+ 66 3.88 19 0.39 0.47 +++ +++++++++++*++++ Upper QB ASP- 63 - HG LEU 71 5.48 7 0.16 0.33 + * + ++ ++ Upper QG LYS+ 66 - HN ASP- 70 5.82 2 0.10 0.25 * + Upper QG LYS+ 66 - HG LEU 71 4.09 2 0.05 0.24 * + Angle PSI TYR 5 112.00 140.00 20 6.50 8.99 +++++++++++++++*++++ Angle PHI ASP- 30 284.00 304.00 6 3.96 8.77 + * + + + + Angle PHI LEU 31 283.30 303.30 1 2.74 9.05 * Angle PHI LYS+ 32 284.90 304.90 1 1.28 5.88 * Angle PSI LEU 50 110.00 132.00 1 1.06 7.30 * Angle PHI THR 62 83.00 103.00 1 1.08 6.41 * Angle PSI THR 62 358.00 18.00 7 4.14 6.87 + ++ +++* Angle PSI SER 67 151.00 179.00 3 3.12 6.09 + + * 127 violated distance constraints. 8 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.65 +/- 0.21 A (0.38..1.36 A) Average heavy atom RMSD to mean : 1.21 +/- 0.21 A (0.96..1.82 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 0.52 0.84 1.40 0.85 0.61 1.07 0.74 0.78 0.84 0.76 0.55 0.68 0.61 0.92 1.09 0.61 0.86 0.67 0.97 0.44 2 1.53 0.80 1.44 0.76 0.35 1.08 0.70 0.70 0.76 0.74 0.47 0.72 0.42 0.85 1.08 0.66 0.85 0.74 0.90 0.38 3 1.45 1.76 1.53 1.12 0.98 1.41 0.90 0.62 0.75 0.88 0.79 0.96 0.66 1.25 1.15 0.96 1.11 1.05 1.07 0.72 4 2.15 2.07 2.22 1.40 1.55 1.71 1.73 1.65 1.71 1.73 1.39 1.47 1.45 1.51 1.66 1.49 1.55 1.60 1.67 1.36 5 1.71 1.40 1.95 2.03 0.76 0.94 1.00 1.09 1.00 0.99 0.92 0.95 0.85 0.88 1.10 1.07 0.86 1.09 1.16 0.69 6 1.55 0.91 1.85 2.07 1.32 1.07 0.69 0.83 0.86 0.77 0.62 0.81 0.55 0.84 1.16 0.73 0.92 0.76 0.88 0.49 7 1.91 1.91 2.14 2.46 1.65 1.90 1.02 1.34 1.26 1.05 1.16 1.10 1.25 0.91 0.97 1.09 0.92 0.93 1.31 0.89 8 1.65 1.47 1.60 2.33 1.70 1.44 1.62 0.66 0.62 0.61 0.79 0.76 0.76 0.91 0.88 0.87 0.95 0.73 0.83 0.52 9 1.72 1.48 1.56 2.29 1.71 1.53 1.99 1.25 0.67 0.77 0.74 0.87 0.65 1.11 1.14 0.91 1.04 0.96 0.90 0.63 10 1.52 1.59 1.47 2.42 1.84 1.60 2.08 1.53 1.54 0.85 0.87 0.76 0.72 1.11 1.02 1.07 1.15 1.02 0.97 0.66 11 1.70 1.49 1.54 2.33 1.69 1.46 1.68 1.24 1.46 1.56 0.81 0.82 0.81 1.06 1.08 0.88 0.96 0.88 1.03 0.62 12 1.36 1.48 1.59 2.05 1.68 1.48 1.89 1.58 1.70 1.62 1.61 0.86 0.60 0.92 1.13 0.68 0.91 0.73 1.01 0.50 13 1.68 1.42 1.73 2.11 1.63 1.46 1.87 1.36 1.51 1.48 1.48 1.72 0.84 0.93 0.97 0.81 0.95 0.93 1.03 0.58 14 1.33 1.18 1.47 2.10 1.52 1.26 2.02 1.55 1.51 1.40 1.62 1.41 1.57 1.02 1.15 0.75 0.93 0.83 0.91 0.49 15 1.80 1.62 2.15 2.26 1.51 1.49 1.67 1.68 1.84 1.96 1.83 1.69 1.70 1.83 0.84 0.93 0.75 0.92 1.05 0.69 16 2.12 1.96 2.19 2.50 1.86 1.96 1.67 1.74 1.86 1.91 1.94 2.00 1.80 2.06 1.71 1.04 0.81 1.01 1.12 0.81 17 1.61 1.48 1.85 2.24 1.79 1.52 1.93 1.62 1.71 1.93 1.61 1.59 1.70 1.63 1.73 2.00 0.71 0.57 1.10 0.57 18 1.88 1.72 2.10 2.34 1.61 1.75 1.72 1.73 1.98 2.10 1.77 1.85 1.94 1.85 1.60 1.85 1.42 0.81 1.22 0.66 19 1.42 1.68 1.91 2.33 1.86 1.62 2.01 1.77 1.87 1.73 1.87 1.49 1.89 1.63 1.86 2.07 1.44 1.71 1.06 0.60 20 1.72 1.70 1.71 2.41 1.96 1.68 2.07 1.57 1.70 1.59 1.64 1.68 1.71 1.62 2.00 2.08 2.09 2.13 1.88 0.80 mean 1.10 0.96 1.29 1.82 1.14 0.96 1.41 1.00 1.14 1.19 1.08 1.07 1.09 1.01 1.25 1.48 1.18 1.33 1.26 1.33 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.81 +/- 0.22 A (0.52..1.40 A) (heavy): 1.67 +/- 0.23 A (1.33..2.15 A) Structure 2 (bb ): 0.77 +/- 0.25 A (0.35..1.44 A) (heavy): 1.57 +/- 0.27 A (0.91..2.07 A) Structure 3 (bb ): 0.99 +/- 0.24 A (0.62..1.53 A) (heavy): 1.80 +/- 0.27 A (1.45..2.22 A) Structure 4 (bb ): 1.56 +/- 0.12 A (1.39..1.73 A) (heavy): 2.25 +/- 0.15 A (2.03..2.50 A) Structure 5 (bb ): 0.99 +/- 0.16 A (0.76..1.40 A) (heavy): 1.71 +/- 0.19 A (1.32..2.03 A) Structure 6 (bb ): 0.83 +/- 0.25 A (0.35..1.55 A) (heavy): 1.57 +/- 0.27 A (0.91..2.07 A) Structure 7 (bb ): 1.14 +/- 0.20 A (0.91..1.71 A) (heavy): 1.91 +/- 0.21 A (1.62..2.46 A) Structure 8 (bb ): 0.85 +/- 0.25 A (0.61..1.73 A) (heavy): 1.60 +/- 0.23 A (1.24..2.33 A) Structure 9 (bb ): 0.92 +/- 0.26 A (0.62..1.65 A) (heavy): 1.70 +/- 0.24 A (1.25..2.29 A) Structure 10 (bb ): 0.95 +/- 0.25 A (0.62..1.71 A) (heavy): 1.73 +/- 0.27 A (1.40..2.42 A) Structure 11 (bb ): 0.92 +/- 0.23 A (0.61..1.73 A) (heavy): 1.66 +/- 0.23 A (1.24..2.33 A) Structure 12 (bb ): 0.84 +/- 0.23 A (0.47..1.39 A) (heavy): 1.66 +/- 0.19 A (1.36..2.05 A) Structure 13 (bb ): 0.91 +/- 0.17 A (0.68..1.47 A) (heavy): 1.67 +/- 0.20 A (1.36..2.11 A) Structure 14 (bb ): 0.83 +/- 0.25 A (0.42..1.45 A) (heavy): 1.61 +/- 0.26 A (1.18..2.10 A) Structure 15 (bb ): 0.98 +/- 0.17 A (0.75..1.51 A) (heavy): 1.79 +/- 0.20 A (1.49..2.26 A) Structure 16 (bb ): 1.07 +/- 0.18 A (0.81..1.66 A) (heavy): 1.96 +/- 0.19 A (1.67..2.50 A) Structure 17 (bb ): 0.89 +/- 0.22 A (0.57..1.49 A) (heavy): 1.73 +/- 0.23 A (1.42..2.24 A) Structure 18 (bb ): 0.96 +/- 0.19 A (0.71..1.55 A) (heavy): 1.84 +/- 0.22 A (1.42..2.34 A) Structure 19 (bb ): 0.91 +/- 0.22 A (0.57..1.60 A) (heavy): 1.79 +/- 0.22 A (1.42..2.33 A) Structure 20 (bb ): 1.06 +/- 0.19 A (0.83..1.67 A) (heavy): 1.84 +/- 0.23 A (1.57..2.41 A) Mean structure (bb ): 0.65 +/- 0.21 A (0.38..1.36 A) (heavy): 1.21 +/- 0.21 A (0.96..1.82 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.81 2.86 0.00 0.00 2 THR : 0.89 1.31 0.18 0.79 3 GLU- : 0.53 1.26 0.26 0.90 4 VAL : 0.31 0.53 0.13 0.42 5 TYR : 0.27 0.96 0.05 0.86 6 ASP- : 0.35 1.23 0.08 1.12 7 LEU : 0.35 0.87 0.04 0.85 8 GLU- : 0.37 1.23 0.07 1.23 9 ILE : 0.34 0.59 0.05 0.39 10 THR : 0.33 0.61 0.09 0.45 11 THR : 0.38 0.42 0.04 0.09 12 ASN : 0.54 1.03 0.06 0.80 13 ALA : 0.71 0.79 0.13 0.23 14 THR : 0.60 0.68 0.09 0.22 15 ASP- : 0.86 1.55 0.11 0.78 16 PHE : 0.72 2.51 0.14 2.21 17 PRO : 0.60 0.68 0.05 0.10 18 MET : 0.45 0.84 0.04 0.57 19 GLU- : 0.41 1.14 0.07 1.01 20 LYS+ : 0.36 0.84 0.04 0.61 21 LYS+ : 0.40 1.11 0.06 1.06 22 TYR : 0.32 0.85 0.06 0.75 23 PRO : 0.30 0.33 0.03 0.04 24 ALA : 0.29 0.30 0.02 0.04 25 GLY : 0.29 0.31 0.03 0.06 26 MET : 0.32 0.53 0.04 0.35 27 SER : 0.32 0.36 0.04 0.06 28 LEU : 0.35 0.58 0.03 0.35 29 ASN : 0.39 1.14 0.02 1.08 30 ASP- : 0.42 0.79 0.01 0.56 31 LEU : 0.43 0.67 0.03 0.43 32 LYS+ : 0.42 1.21 0.05 1.32 33 LYS+ : 0.37 0.88 0.04 0.74 34 LYS+ : 0.40 1.08 0.04 0.92 35 LEU : 0.40 0.91 0.03 0.70 36 GLU- : 0.40 1.43 0.03 1.58 37 LEU : 0.49 0.63 0.03 0.07 38 VAL : 0.50 0.57 0.02 0.10 39 VAL : 0.43 0.46 0.03 0.10 40 GLY : 0.47 0.50 0.04 0.07 41 THR : 0.45 0.79 0.08 0.66 42 THR : 0.47 0.58 0.06 0.15 43 VAL : 0.56 0.73 0.05 0.24 44 ASP- : 0.58 0.99 0.04 0.58 45 SER : 0.48 0.57 0.04 0.09 46 MET : 0.32 0.82 0.05 0.81 47 ARG+ : 0.30 1.38 0.05 1.32 48 ILE : 0.33 0.61 0.05 0.45 49 GLN : 0.30 0.88 0.04 0.82 50 LEU : 0.36 0.56 0.06 0.33 51 PHE : 0.45 1.09 0.12 0.78 52 ASP- : 0.76 1.62 0.35 1.49 53 GLY : 1.30 1.40 0.57 0.87 54 ASP- : 1.35 2.49 0.68 1.28 55 ASP- : 1.06 1.61 0.30 0.89 56 GLN : 0.72 1.52 0.10 0.94 57 LEU : 0.63 0.85 0.06 0.47 58 LYS+ : 0.60 1.14 0.05 0.80 59 GLY : 0.69 0.70 0.12 0.22 60 GLU- : 0.77 1.29 0.14 0.94 61 LEU : 0.70 1.76 0.36 1.43 62 THR : 1.63 2.25 0.44 0.99 63 ASP- : 0.87 1.29 0.28 1.16 64 GLY : 0.81 0.83 0.26 0.26 65 ALA : 0.77 0.85 0.08 0.12 66 LYS+ : 0.51 1.00 0.09 0.92 67 SER : 0.35 0.37 0.05 0.06 68 LEU : 0.31 0.46 0.02 0.31 69 LYS+ : 0.40 0.88 0.02 0.71 70 ASP- : 0.54 0.88 0.03 0.57 71 LEU : 0.58 0.83 0.04 0.55 72 GLY : 0.62 0.65 0.08 0.18 73 VAL : 0.46 0.76 0.29 0.66 74 ARG+ : 0.44 1.51 0.25 1.48 75 ASP- : 0.38 1.22 0.08 1.05 76 GLY : 0.39 0.41 0.04 0.06 77 TYR : 0.34 1.45 0.06 1.38 78 ARG+ : 0.33 1.67 0.06 1.77 79 ILE : 0.29 0.62 0.05 0.52 80 HIS : 0.25 0.31 0.05 0.17 81 ALA : 0.26 0.30 0.06 0.09 82 VAL : 0.34 0.46 0.07 0.20 83 ASP- : 0.59 1.22 0.05 0.92 84 VAL : 0.75 0.96 0.05 0.52 85 THR : 0.99 1.08 0.04 0.13 86 GLY : 1.13 1.21 0.09 0.15 87 GLY : 1.56 1.78 0.25 0.53 88 ASN : 2.11 2.27 0.37 1.19 89 GLU- : 3.63 4.11 0.42 1.18 90 ASP- : 5.33 6.03 0.00 0.00