Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.26 18 7.5 0.34 0 2.2 0.17 1 19.2 2.16 2 1.37 21 7.5 0.40 0 2.3 0.16 1 19.9 2.19 3 1.58 32 9.1 0.31 0 2.8 0.16 4 29.3 3.05 4 1.64 31 8.3 0.42 0 2.5 0.17 2 17.4 3.24 5 1.68 31 9.1 0.37 0 2.9 0.17 8 35.7 2.98 6 1.70 31 9.2 0.33 0 2.9 0.15 5 36.6 3.36 7 1.82 28 9.1 0.40 0 3.0 0.17 3 24.8 3.42 8 1.84 23 9.1 0.48 0 2.5 0.16 5 29.9 3.04 9 1.87 24 9.0 0.51 0 3.4 0.16 5 30.4 3.19 10 1.88 35 9.8 0.46 0 3.5 0.18 4 33.3 2.57 11 1.95 33 10.2 0.46 0 3.4 0.19 4 30.6 3.49 12 1.96 35 9.7 0.40 0 3.3 0.16 3 24.0 4.05 13 1.96 32 10.1 0.44 0 2.3 0.15 3 22.8 3.11 14 1.98 25 9.3 0.50 0 3.3 0.19 3 26.0 3.73 15 2.03 39 10.7 0.37 0 3.1 0.17 2 22.2 2.49 16 2.05 27 9.8 0.47 0 3.6 0.19 3 28.1 3.03 17 2.11 38 11.0 0.34 0 4.0 0.18 2 32.3 3.20 18 2.13 42 10.5 0.36 0 3.2 0.14 5 31.0 2.75 19 2.14 29 9.8 0.39 0 2.9 0.17 4 29.1 3.05 20 2.19 36 9.9 0.40 0 3.8 0.16 7 40.8 3.18 Ave 1.86 31 9.4 0.41 0 3.0 0.17 4 28.2 3.06 +/- 0.25 6 0.9 0.06 0 0.5 0.01 2 6.0 0.46 Min 1.26 18 7.5 0.31 0 2.2 0.14 1 17.4 2.16 Max 2.19 42 11.0 0.51 0 4.0 0.19 8 40.8 4.05 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 2 0.02 0.25 + * Upper HA LEU 37 - HB3 LEU 37 2.90 13 0.10 0.11 * ++ ++++++ + +++ Upper HA THR 11 - HB THR 11 2.80 7 0.06 0.17 ++ * + + + + Upper HA THR 14 - HB THR 14 2.90 1 0.01 0.16 * Upper HB3 LEU 68 - HN LYS+ 69 3.70 4 0.05 0.27 + * ++ Upper HB2 LEU 68 - HN LYS+ 69 3.70 1 0.01 0.25 * Upper HB THR 85 - HN GLY 86 3.79 1 0.05 0.11 * Upper HN VAL 4 - HB VAL 4 3.27 17 0.16 0.26 ++++* ++++++++++++ Upper HB VAL 4 - HN TYR 5 3.39 1 0.06 0.10 * Upper HB2 TYR 5 - HN ASP- 6 3.61 7 0.06 0.15 + ++ + + *+ Upper HB2 LEU 7 - HN GLU- 8 3.92 1 0.02 0.10 * Upper HA THR 14 - HN ASP- 15 2.62 2 0.03 0.21 + * Upper HN THR 14 - HB THR 14 3.86 1 0.03 0.12 * Upper HB THR 14 - HN PHE 16 3.64 7 0.05 0.22 + +++ ++* Upper HB THR 14 - HN ASP- 15 3.21 1 0.01 0.18 * Upper HN PHE 16 - HB2 PHE 16 3.58 1 0.01 0.13 * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 2 0.05 0.51 * + Upper HB2 LEU 35 - HN GLU- 36 4.10 2 0.02 0.16 * + Upper HN GLU- 36 - HB3 GLU- 36 3.36 11 0.11 0.19 ++++ ++ +* +++ Upper HA VAL 39 - HN THR 41 4.04 6 0.08 0.23 + + +* + + Upper HN SER 45 - HB2 SER 45 3.27 1 0.01 0.21 * Upper HA2 GLY 53 - HN ASP- 55 4.20 5 0.04 0.14 + + + +* Upper HB2 GLN 56 - HN LEU 57 4.10 10 0.08 0.14 ++++ + + + ++* Upper HB3 GLN 56 - HN LEU 57 4.10 2 0.02 0.21 *+ Upper HA SER 27 - HA2 GLY 64 4.48 5 0.08 0.14 + + +* + Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 8 0.07 0.20 + + ++ * + + + Upper HA LYS+ 66 - HN SER 67 2.80 3 0.04 0.12 + * + Upper HN ASP- 75 - HB2 ASP- 75 3.24 3 0.05 0.24 + * + Upper HB ILE 9 - HN THR 10 3.95 2 0.04 0.11 + * Upper HN ASP- 83 - HB2 ASP- 83 3.27 3 0.05 0.22 +* + Upper HB3 ASP- 83 - HN VAL 84 4.07 1 0.01 0.11 * Upper HN ASP- 90 - HB3 ASP- 90 3.33 2 0.02 0.16 * + Upper HN ASP- 52 - HB3 ASP- 52 3.42 3 0.03 0.13 + + * Upper HB3 ASP- 52 - HN GLY 53 3.48 4 0.04 0.16 + + * + Upper HA LYS+ 33 - HN GLU- 36 3.27 1 0.02 0.12 * Upper HA LYS+ 32 - HB2 LEU 35 3.58 2 0.02 0.17 + * Upper HB3 TYR 5 - HN ASP- 6 3.61 1 0.02 0.13 * Upper HB3 PRO 23 - HN MET 26 3.86 18 0.21 0.35 ++++++++++++ ++++*+ Upper HB3 PRO 17 - HN MET 18 3.70 5 0.04 0.16 + ++* + Upper HA GLU- 3 - HG2 GLU- 3 3.21 1 0.02 0.36 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 1 0.02 0.11 * Upper HB2 PHE 16 - HD3 PRO 17 4.60 4 0.05 0.14 + + *+ Upper HA LYS+ 33 - HG3 GLU- 36 3.98 2 0.02 0.11 *+ Upper HA LYS+ 33 - HG2 GLU- 36 3.98 11 0.15 0.36 ++++ ++ ++ +*+ Upper HN LEU 28 - HG LEU 71 4.85 1 0.04 0.11 * Upper HA GLU- 36 - QG2 THR 41 5.23 3 0.04 0.18 * + + Upper HN HIS+ 80 - HN ALA 81 4.32 2 0.05 0.14 *+ Upper HN ARG+ 47 - HA ALA 81 4.01 2 0.07 0.11 * + Upper HN LEU 61 - HN THR 62 4.42 7 0.08 0.23 + ++ + * + + Upper HN LEU 7 - HB3 LEU 7 3.55 4 0.07 0.22 * ++ + Upper HB2 ASP- 6 - HN LEU 7 4.04 6 0.06 0.37 + + + ++ * Upper HB3 ASP- 6 - HN LEU 7 4.04 9 0.11 0.38 + ++ + ++ +*+ Upper HN LEU 7 - HA LYS+ 20 4.97 1 0.02 0.11 * Upper HN ASP- 6 - HB3 ASP- 6 3.24 14 0.14 0.27 + ++ *+ +++ +++++ + Upper HN ASP- 6 - HB2 ASP- 6 3.24 9 0.07 0.13 + *+ ++ + ++ + Upper HN TYR 5 - HA PRO 23 3.58 8 0.07 0.19 + ++ + +*+ + Upper HN ASP- 63 - HN GLY 64 4.45 1 0.02 0.17 * Upper HB2 ASP- 83 - HN VAL 84 4.07 1 0.01 0.11 * Upper HN GLU- 36 - HB2 GLU- 36 3.36 4 0.03 0.13 + + * + Upper HN MET 26 - HN LEU 68 4.17 4 0.06 0.13 + *+ + Upper HN ALA 24 - HN MET 26 4.10 1 0.03 0.14 * Upper HA THR 11 - HN ALA 13 3.98 3 0.03 0.11 ++ * Upper QA GLY 87 - HN GLU- 89 5.54 2 0.01 0.14 + * Upper HB2 MET 26 - HN SER 27 3.89 7 0.09 0.25 +* ++ +++ Upper HB3 MET 26 - HN SER 27 3.89 1 0.02 0.12 * Upper HA THR 10 - HN MET 18 4.23 5 0.04 0.15 + ++* + Upper HN ASP- 54 - HB3 ASP- 54 3.45 12 0.21 0.37 + +* + + ++++ +++ Upper HA SER 45 - HN MET 46 3.21 1 0.02 0.32 * Upper HB3 SER 45 - HN MET 46 4.10 1 0.02 0.26 * Upper HB2 SER 45 - HN MET 46 4.10 1 0.04 0.16 * Upper HB2 ASP- 70 - HN LEU 71 3.64 10 0.09 0.13 + ++ + *+++++ Upper HN GLY 59 - HN GLU- 60 4.23 5 0.07 0.14 +++ + * Upper HN ASP- 52 - HB2 ASP- 52 3.42 1 0.03 0.12 * Upper HB2 LEU 28 - HN ASN 29 3.55 7 0.08 0.15 +* ++ + ++ Upper HN PHE 16 - HB3 PHE 16 3.58 5 0.03 0.14 + ++ * + Upper HN ASP- 55 - HB3 ASP- 55 3.58 1 0.03 0.11 * Upper HN GLN 56 - HB3 GLN 56 3.48 18 0.25 0.40 +++++++++++++++ ++* Upper HA PHE 51 - HN GLN 56 4.32 5 0.07 0.17 + + + *+ Upper HN ASP- 75 - HB3 ASP- 75 3.24 2 0.03 0.23 * + Upper HB THR 11 - HN ASN 12 2.90 4 0.07 0.13 + + * + Upper HB VAL 84 - HN THR 85 4.29 1 0.01 0.15 * Upper HB2 GLU- 36 - HN LEU 37 3.61 5 0.12 0.48 * ++ + + Upper HB3 GLU- 36 - HN LEU 37 3.61 7 0.07 0.22 +++ +* ++ Upper HN SER 67 - HN LYS+ 69 4.51 16 0.15 0.25 ++++++ ++++ ++*+++ Upper HB2 ASP- 63 - HN GLY 64 4.07 1 0.01 0.11 * Upper HB THR 41 - HN THR 42 3.21 6 0.11 0.36 + + ++ *+ Upper HN THR 42 - HN VAL 43 4.20 20 0.33 0.36 +++++++++*++++++++++ Upper HB THR 10 - HN THR 11 2.83 13 0.15 0.35 + + ++ + ++*++ ++ + Upper HN THR 11 - HA HIS+ 80 4.72 11 0.11 0.20 * + + +++++ ++ + Upper HA THR 85 - HN GLY 87 3.76 6 0.09 0.36 + ++ * + + Upper HB2 ASP- 52 - HN GLY 53 3.48 5 0.06 0.18 + + * + + Upper HN GLY 53 - HN ASP- 55 4.07 12 0.15 0.30 + ++ + + ++++ *++ Upper HN LEU 28 - HN LYS+ 66 4.35 8 0.09 0.17 +++ + + ++* Upper HN SER 27 - HN LEU 28 4.26 20 0.22 0.32 +++++++++++++++++++* Upper HN ASP- 83 - HB3 ASP- 83 3.27 9 0.09 0.21 + + *+++ ++ + Upper HN TYR 5 - HN ALA 24 3.95 1 0.03 0.13 * Upper HN SER 45 - HN VAL 84 5.04 4 0.06 0.21 * + + + Upper HN ASP- 54 - HN GLN 56 3.39 12 0.07 0.14 + ++ + + *+++ +++ Upper HA TYR 5 - HN GLY 76 4.94 7 0.09 0.18 + + + +* + + Upper HN VAL 82 - HN ASP- 83 4.20 2 0.05 0.15 + * Upper HN ALA 13 - HA ALA 13 2.80 2 0.07 0.11 * + Upper HA SER 67 - HN LYS+ 69 4.17 1 0.01 0.13 * Upper HN LYS+ 69 - HB3 ASP- 70 5.13 6 0.08 0.11 + ++ *+ + Upper HA THR 85 - HN GLY 86 3.14 6 0.10 0.42 + *+ + + + Upper HA LYS+ 34 - HN LEU 37 3.21 5 0.09 0.18 * ++ + + Upper HN THR 11 - HB THR 11 3.30 13 0.14 0.30 ++ + + *+++++ ++ + Upper HA ASP- 70 - HN LEU 71 3.39 18 0.12 0.14 ++*++++++++++++ +++ Upper HN LEU 68 - HG LEU 68 3.11 1 0.02 0.12 * Upper HN GLN 56 - HG3 GLN 56 4.10 2 0.02 0.21 +* Upper HN ASN 12 - HD22 ASN 12 5.50 1 0.01 0.25 * Upper HB3 TYR 5 - HN TYR 22 5.50 4 0.04 0.14 + *++ Upper HG2 GLU- 36 - HN THR 41 5.50 2 0.02 0.11 + * Upper QG2 THR 10 - HN ASN 12 6.53 10 0.09 0.18 + + + ++ ++ ++ * Upper QG2 THR 10 - HN THR 14 6.53 3 0.04 0.14 ++* Upper HD22 ASN 12 - QB ALA 13 6.53 1 0.01 0.11 * Upper HA HIS+ 80 - HE1 HIS+ 80 5.19 1 0.05 0.11 * Upper QB GLU- 19 - HN LYS+ 21 5.79 1 0.03 0.10 * Upper HN GLY 53 - QB GLN 56 4.12 10 0.10 0.16 +++ ++ ++ + +* Upper HN GLN 56 - QG GLN 56 3.53 2 0.01 0.12 +* Upper QB LEU 68 - HN LYS+ 69 3.33 1 0.01 0.20 * Angle PSI TYR 5 117.00 165.00 5 1.20 3.20 + + + * + Angle PHI LEU 7 233.00 263.00 3 0.92 3.04 + * + Angle PSI LEU 7 129.00 157.00 2 1.11 3.26 * + Angle PHI GLU- 8 209.00 247.00 2 0.81 3.18 + * Angle PHI ILE 9 231.00 257.00 1 0.71 2.10 * Angle PSI THR 10 143.00 163.00 11 1.75 3.96 + + + ++*++ ++ + Angle PHI THR 11 218.00 250.00 2 0.53 2.16 * + Angle PSI THR 11 141.00 167.00 1 0.34 2.98 * Angle PHI SER 27 261.00 281.00 8 1.61 3.24 + * ++ +++ + Angle PSI GLU- 36 307.00 327.00 2 0.39 2.64 + * Angle PHI THR 42 255.00 281.00 6 1.58 4.05 + + +* + + Angle PSI THR 42 155.00 175.00 2 0.33 2.76 + * Angle PHI VAL 43 291.00 311.00 1 0.84 2.37 * Angle PSI PHE 51 132.00 170.00 5 0.73 2.48 + * ++ + Angle PHI GLY 53 80.00 100.00 10 1.74 2.75 + ++ ++ +++ *+ Angle PSI SER 67 160.00 180.00 2 1.16 3.03 + * Angle PSI LEU 68 310.00 330.00 10 2.06 3.42 ++ +*+ ++ +++ Angle PSI LEU 71 347.00 13.00 1 0.79 2.90 * 120 violated distance constraints. 0 violated van der Waals constraints. 18 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.70 +/- 0.12 A (0.51..0.98 A) Average heavy atom RMSD to mean : 1.23 +/- 0.09 A (1.13..1.46 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 0.94 0.80 1.07 1.35 0.78 1.02 0.80 1.17 0.81 0.91 1.08 0.99 0.93 0.98 0.96 0.82 1.07 0.75 1.09 0.63 2 1.73 1.12 0.80 1.05 1.19 1.05 0.80 0.88 0.98 1.13 0.72 0.72 1.02 0.73 1.07 0.96 1.14 0.87 1.04 0.62 3 1.58 1.81 1.20 1.50 0.39 0.70 0.99 1.48 0.94 0.84 1.27 1.01 0.74 1.13 1.02 0.83 0.76 0.77 1.02 0.68 4 1.76 1.56 1.89 0.86 1.30 1.15 0.90 1.02 0.87 1.12 0.68 1.03 1.19 0.67 0.87 0.83 1.31 0.93 1.15 0.69 5 1.94 1.75 2.13 1.58 1.60 1.37 1.33 1.06 1.14 1.39 0.93 1.19 1.41 0.93 1.11 1.11 1.53 1.28 1.15 0.98 6 1.51 1.94 1.23 1.91 2.19 0.79 1.10 1.57 0.98 0.86 1.34 1.12 0.81 1.21 1.10 0.90 0.81 0.81 1.09 0.77 7 1.94 1.75 1.37 1.90 2.13 1.60 1.17 1.34 0.97 0.89 1.11 1.01 0.67 1.01 1.10 0.94 0.53 0.66 0.80 0.65 8 1.49 1.59 1.71 1.64 1.94 1.72 2.01 1.06 0.96 1.14 1.03 0.88 1.10 1.00 0.97 0.85 1.25 0.95 1.19 0.72 9 1.82 1.64 2.14 1.76 1.86 2.21 2.18 1.84 1.18 1.45 1.00 1.04 1.32 1.06 1.34 1.22 1.38 1.21 1.07 0.95 10 1.71 1.85 1.69 1.53 1.97 1.60 1.77 1.71 2.03 0.61 0.87 1.15 1.12 0.72 0.64 0.63 1.11 0.81 1.06 0.58 11 1.63 1.94 1.58 1.66 2.08 1.53 1.76 1.76 2.16 1.11 0.95 1.30 1.18 0.89 0.76 0.84 0.97 0.81 1.20 0.72 12 1.84 1.54 2.00 1.36 1.63 2.12 1.92 1.70 1.73 1.68 1.67 1.12 1.27 0.53 0.92 0.98 1.28 0.91 1.19 0.71 13 1.73 1.34 1.62 1.76 1.75 1.83 1.64 1.55 1.75 2.03 2.09 1.72 0.74 1.02 1.27 1.06 0.98 0.96 0.95 0.72 14 1.74 1.70 1.58 1.87 2.03 1.56 1.55 1.81 1.90 2.00 2.02 2.00 1.38 1.12 1.32 1.00 0.67 0.79 0.79 0.72 15 1.74 1.55 1.96 1.19 1.65 1.93 1.97 1.67 1.76 1.49 1.63 1.34 1.79 1.84 0.84 0.90 1.16 0.81 1.12 0.60 16 1.74 1.92 1.64 1.63 1.85 1.69 1.94 1.75 2.11 1.35 1.45 1.82 2.12 2.17 1.68 0.69 1.29 0.94 1.20 0.72 17 1.81 1.78 1.47 1.78 1.95 1.69 1.67 1.78 2.15 1.54 1.59 1.92 1.86 1.88 1.82 1.55 1.08 0.83 0.98 0.56 18 1.82 2.00 1.61 2.05 2.34 1.57 1.57 1.94 2.02 1.85 1.75 1.98 1.76 1.59 1.97 2.01 1.96 0.73 0.92 0.78 19 1.60 1.75 1.61 1.76 1.95 1.59 1.55 1.75 2.05 1.59 1.57 1.69 1.73 1.76 1.73 1.77 1.89 1.52 0.98 0.51 20 1.84 1.87 1.66 1.91 1.69 1.63 1.56 1.93 1.87 1.92 2.02 2.03 1.65 1.64 2.03 1.92 1.86 1.80 1.78 0.75 mean 1.17 1.17 1.13 1.14 1.42 1.19 1.24 1.19 1.46 1.14 1.19 1.23 1.18 1.25 1.16 1.26 1.24 1.33 1.14 1.29 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.96 +/- 0.15 A (0.75..1.35 A) (heavy): 1.74 +/- 0.13 A (1.49..1.94 A) Structure 2 (bb ): 0.96 +/- 0.15 A (0.72..1.19 A) (heavy): 1.74 +/- 0.17 A (1.34..2.00 A) Structure 3 (bb ): 0.97 +/- 0.27 A (0.39..1.50 A) (heavy): 1.70 +/- 0.24 A (1.23..2.14 A) Structure 4 (bb ): 1.00 +/- 0.19 A (0.67..1.31 A) (heavy): 1.71 +/- 0.21 A (1.19..2.05 A) Structure 5 (bb ): 1.23 +/- 0.21 A (0.86..1.60 A) (heavy): 1.92 +/- 0.21 A (1.58..2.34 A) Structure 6 (bb ): 1.04 +/- 0.30 A (0.39..1.60 A) (heavy): 1.74 +/- 0.26 A (1.23..2.21 A) Structure 7 (bb ): 0.96 +/- 0.23 A (0.53..1.37 A) (heavy): 1.78 +/- 0.22 A (1.37..2.18 A) Structure 8 (bb ): 1.02 +/- 0.15 A (0.80..1.33 A) (heavy): 1.75 +/- 0.14 A (1.49..2.01 A) Structure 9 (bb ): 1.20 +/- 0.19 A (0.88..1.57 A) (heavy): 1.95 +/- 0.18 A (1.64..2.21 A) Structure 10 (bb ): 0.92 +/- 0.18 A (0.61..1.18 A) (heavy): 1.71 +/- 0.24 A (1.11..2.03 A) Structure 11 (bb ): 1.01 +/- 0.23 A (0.61..1.45 A) (heavy): 1.74 +/- 0.26 A (1.11..2.16 A) Structure 12 (bb ): 1.01 +/- 0.22 A (0.53..1.34 A) (heavy): 1.77 +/- 0.22 A (1.34..2.12 A) Structure 13 (bb ): 1.03 +/- 0.15 A (0.72..1.30 A) (heavy): 1.74 +/- 0.20 A (1.34..2.12 A) Structure 14 (bb ): 1.01 +/- 0.24 A (0.67..1.41 A) (heavy): 1.79 +/- 0.21 A (1.38..2.17 A) Structure 15 (bb ): 0.94 +/- 0.19 A (0.53..1.21 A) (heavy): 1.72 +/- 0.22 A (1.19..2.03 A) Structure 16 (bb ): 1.02 +/- 0.21 A (0.64..1.34 A) (heavy): 1.80 +/- 0.23 A (1.35..2.17 A) Structure 17 (bb ): 0.92 +/- 0.14 A (0.63..1.22 A) (heavy): 1.79 +/- 0.17 A (1.47..2.15 A) Structure 18 (bb ): 1.05 +/- 0.27 A (0.53..1.53 A) (heavy): 1.85 +/- 0.21 A (1.52..2.34 A) Structure 19 (bb ): 0.88 +/- 0.15 A (0.66..1.28 A) (heavy): 1.72 +/- 0.14 A (1.52..2.05 A) Structure 20 (bb ): 1.05 +/- 0.13 A (0.79..1.20 A) (heavy): 1.82 +/- 0.15 A (1.56..2.03 A) Mean structure (bb ): 0.70 +/- 0.12 A (0.51..0.98 A) (heavy): 1.23 +/- 0.09 A (1.13..1.46 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.14 2.99 0.00 0.00 2 THR : 1.16 1.58 0.40 0.89 3 GLU- : 0.65 1.27 0.20 0.90 4 VAL : 0.42 0.41 0.06 0.09 5 TYR : 0.40 2.20 0.03 2.08 6 ASP- : 0.52 1.26 0.09 1.13 7 LEU : 0.55 0.84 0.06 0.88 8 GLU- : 0.50 1.16 0.06 1.17 9 ILE : 0.32 0.65 0.04 0.48 10 THR : 0.32 0.65 0.06 0.60 11 THR : 0.39 0.47 0.07 0.17 12 ASN : 0.53 0.89 0.07 0.72 13 ALA : 0.74 0.87 0.21 0.39 14 THR : 0.86 1.74 0.45 1.42 15 ASP- : 1.73 2.92 0.43 1.38 16 PHE : 1.14 2.38 0.25 2.22 17 PRO : 0.95 1.15 0.09 0.14 18 MET : 0.69 1.18 0.05 0.91 19 GLU- : 0.69 1.03 0.08 0.66 20 LYS+ : 0.54 1.02 0.05 0.77 21 LYS+ : 0.46 1.03 0.06 0.92 22 TYR : 0.51 0.95 0.05 0.84 23 PRO : 0.57 0.62 0.04 0.05 24 ALA : 0.53 0.59 0.08 0.14 25 GLY : 0.36 0.38 0.06 0.07 26 MET : 0.38 0.89 0.06 0.65 27 SER : 0.43 0.51 0.05 0.17 28 LEU : 0.43 0.67 0.03 0.45 29 ASN : 0.51 0.95 0.03 0.77 30 ASP- : 0.52 0.81 0.03 0.53 31 LEU : 0.50 0.85 0.03 0.63 32 LYS+ : 0.53 1.20 0.04 1.19 33 LYS+ : 0.51 0.72 0.03 0.41 34 LYS+ : 0.53 0.90 0.03 0.73 35 LEU : 0.58 0.87 0.03 0.46 36 GLU- : 0.61 1.39 0.04 1.34 37 LEU : 0.56 0.71 0.06 0.18 38 VAL : 0.58 0.65 0.05 0.13 39 VAL : 0.52 0.58 0.04 0.15 40 GLY : 0.49 0.51 0.06 0.07 41 THR : 0.53 0.81 0.10 0.57 42 THR : 0.48 0.61 0.06 0.18 43 VAL : 0.59 0.78 0.04 0.12 44 ASP- : 0.54 0.89 0.05 0.56 45 SER : 0.41 0.51 0.06 0.18 46 MET : 0.39 1.15 0.08 1.04 47 ARG+ : 0.33 1.32 0.06 1.22 48 ILE : 0.29 0.55 0.05 0.45 49 GLN : 0.28 0.81 0.04 0.73 50 LEU : 0.29 0.63 0.05 0.45 51 PHE : 0.34 0.97 0.13 0.93 52 ASP- : 0.58 1.30 0.52 1.29 53 GLY : 1.39 1.44 0.83 0.96 54 ASP- : 1.14 2.21 0.64 1.30 55 ASP- : 0.73 1.08 0.20 0.62 56 GLN : 0.69 1.51 0.08 0.95 57 LEU : 0.63 0.85 0.08 0.43 58 LYS+ : 0.70 1.16 0.08 0.83 59 GLY : 0.69 0.72 0.14 0.31 60 GLU- : 0.65 1.22 0.13 1.06 61 LEU : 0.75 1.99 0.21 1.50 62 THR : 1.23 1.74 0.27 0.78 63 ASP- : 0.69 1.18 0.28 1.14 64 GLY : 0.59 0.60 0.23 0.24 65 ALA : 0.54 0.59 0.05 0.09 66 LYS+ : 0.43 1.13 0.07 1.18 67 SER : 0.37 0.45 0.04 0.19 68 LEU : 0.38 0.79 0.02 0.56 69 LYS+ : 0.43 0.96 0.03 0.76 70 ASP- : 0.39 0.73 0.02 0.53 71 LEU : 0.31 0.41 0.03 0.20 72 GLY : 0.35 0.42 0.07 0.17 73 VAL : 0.32 0.44 0.13 0.30 74 ARG+ : 0.35 1.21 0.14 1.24 75 ASP- : 0.39 1.23 0.07 1.16 76 GLY : 0.42 0.42 0.05 0.07 77 TYR : 0.27 0.78 0.05 0.73 78 ARG+ : 0.26 1.66 0.06 1.69 79 ILE : 0.26 0.49 0.04 0.41 80 HIS+ : 0.27 0.33 0.04 0.11 81 ALA : 0.30 0.33 0.05 0.08 82 VAL : 0.37 0.44 0.06 0.12 83 ASP- : 0.56 1.10 0.06 0.79 84 VAL : 0.71 1.00 0.14 0.62 85 THR : 1.22 1.50 0.32 0.77 86 GLY : 2.48 2.68 0.75 0.99 87 GLY : 2.37 2.54 0.47 0.96 88 ASN : 2.74 2.79 0.97 2.70 89 GLU- : 4.77 5.68 0.85 1.87 90 ASP- : 6.39 6.96 0.00 0.00