Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.10 25 7.5 0.25 0 2.5 0.16 1 19.0 3.49 2 1.22 23 7.7 0.28 0 2.8 0.16 1 19.8 4.01 3 1.23 22 7.6 0.39 0 2.5 0.16 2 17.6 4.16 4 1.37 24 7.9 0.40 0 2.8 0.16 1 17.4 4.75 5 1.39 26 8.0 0.34 0 2.6 0.16 2 20.5 3.67 6 1.45 30 8.2 0.43 0 2.8 0.16 1 23.8 4.85 7 1.46 26 7.9 0.34 0 3.4 0.18 1 23.6 4.52 8 1.49 26 8.3 0.33 0 3.2 0.16 2 22.5 4.70 9 1.68 29 9.3 0.34 0 3.0 0.16 1 19.9 3.86 10 1.78 32 10.0 0.36 0 3.6 0.16 2 25.9 5.21 11 1.85 29 9.5 0.39 0 3.3 0.16 6 44.6 4.43 12 1.91 25 9.0 0.60 0 2.8 0.16 1 21.0 4.45 13 1.93 30 8.9 0.42 0 4.1 0.17 1 27.1 7.18 14 1.93 40 10.4 0.41 0 4.0 0.17 3 31.5 4.82 15 1.99 38 10.4 0.35 0 3.7 0.17 3 32.7 7.26 16 2.01 35 10.0 0.41 0 3.9 0.17 2 28.3 4.95 17 2.06 36 9.8 0.36 0 3.9 0.18 5 35.4 6.77 18 2.09 35 10.4 0.31 0 4.0 0.17 5 43.2 9.81 19 2.11 35 10.3 0.32 1 4.0 0.20 5 43.5 9.24 20 2.11 38 10.2 0.41 0 4.1 0.17 4 38.4 5.26 Ave 1.71 30 9.1 0.37 0 3.3 0.17 2 27.8 5.37 +/- 0.33 5 1.1 0.07 0 0.6 0.01 2 8.8 1.73 Min 1.10 22 7.5 0.25 0 2.5 0.16 1 17.4 3.49 Max 2.11 40 10.4 0.60 1 4.1 0.20 6 44.6 9.81 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 0.03 0.24 +* Upper HA LEU 37 - HB3 LEU 37 2.90 13 0.10 0.11 +++++*+ ++ ++ + + Upper HA THR 11 - HB THR 11 2.80 20 0.14 0.15 ++++++++++++++*+++++ Upper HA THR 62 - HB THR 62 2.83 1 0.01 0.21 * Upper HB3 LEU 68 - HN LYS+ 69 3.70 2 0.06 0.17 + * Upper HN VAL 4 - HB VAL 4 3.27 19 0.16 0.27 ++++++++++++++++++* Upper HB VAL 4 - HN TYR 5 3.39 7 0.09 0.21 + + ++* ++ Upper HB2 TYR 5 - HN ASP- 6 3.61 15 0.24 0.41 ++++++++++++ + + * Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 2 0.05 0.14 * + Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 4 0.06 0.37 + ++ * Upper HN TYR 5 - HA ALA 24 4.88 1 0.01 0.12 * Upper HB2 LEU 35 - HN GLU- 36 4.10 3 0.02 0.16 * + + Upper HN GLU- 36 - HB3 GLU- 36 3.36 15 0.15 0.19 ++ ++ ++ ++ ++++*++ Upper HA VAL 39 - HN THR 41 4.04 10 0.10 0.17 +++ *+ +++ ++ Upper HB2 GLN 56 - HN LEU 57 4.10 12 0.11 0.22 +++ ++++*+ +++ Upper HA SER 27 - HA2 GLY 64 4.48 9 0.11 0.31 + + +++++* + Upper HN LYS+ 66 - HB3 LYS+ 66 3.52 1 0.04 0.14 * Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 4 0.05 0.24 + *+ + Upper HA VAL 73 - HN ARG+ 74 3.05 1 0.02 0.40 * Upper HB2 ARG+ 74 - HN ASP- 75 3.21 3 0.04 0.16 + * + Upper HN ASP- 75 - HB2 ASP- 75 3.24 1 0.02 0.15 * Upper HB3 ASP- 83 - HN VAL 84 4.07 1 0.02 0.13 * Upper HA ASP- 52 - HN GLY 53 3.45 8 0.05 0.20 * + + +++ ++ Upper HN ASP- 52 - HB3 ASP- 52 3.42 1 0.02 0.11 * Upper HB3 ASP- 52 - HN GLY 53 3.48 5 0.06 0.28 * + + ++ Upper HA LYS+ 33 - HN GLU- 36 3.27 2 0.03 0.13 * + Upper HA LEU 31 - HB3 LYS+ 34 3.42 1 0.01 0.15 * Upper HA LYS+ 34 - HB3 LEU 37 3.21 1 0.04 0.12 * Upper HA LYS+ 32 - HB2 LEU 35 3.58 3 0.02 0.17 + + * Upper HB3 TYR 5 - HN ASP- 6 3.61 5 0.05 0.22 + * +++ Upper HB3 PRO 23 - HN MET 26 3.86 20 0.18 0.32 ++++++++++++*+++++++ Upper HA GLU- 3 - HG2 GLU- 3 3.21 1 0.01 0.13 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 1 0.03 0.11 * Upper HG LEU 28 - HN ASN 29 5.50 2 0.05 0.11 + * Upper HB2 GLU- 36 - HA THR 42 5.50 1 0.01 0.16 * Upper HB2 PHE 51 - HN ARG+ 78 5.28 1 0.01 0.11 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.76 1 0.03 0.20 * Upper HN LEU 71 - HG LEU 71 3.58 1 0.02 0.33 * Upper HA SER 67 - HG LEU 71 5.50 1 0.01 0.11 * Upper HA LEU 68 - HG LEU 71 4.07 1 0.01 0.25 * Upper HA LYS+ 33 - HG2 GLU- 36 3.98 10 0.12 0.27 *+ ++ ++ + +++ Upper HA GLU- 36 - QG2 THR 41 5.23 1 0.04 0.10 * Upper HG3 GLU- 60 - QG2 THR 62 5.54 1 0.01 0.15 * Upper HB2 SER 45 - QG2 VAL 84 6.00 1 0.02 0.11 * Upper HN HIS+ 80 - HN ALA 81 4.32 10 0.10 0.20 + + +++ * + +++ Upper HN ARG+ 47 - HA ALA 81 4.01 16 0.14 0.32 ++ ++++ + +++++++*+ Upper HN ILE 48 - HN LEU 61 4.51 2 0.05 0.19 + * Upper HN LEU 61 - HN THR 62 4.42 2 0.02 0.23 * + Upper HN LEU 7 - HB3 LEU 7 3.55 8 0.09 0.20 + + +++ + + * Upper HB2 ASP- 6 - HN LEU 7 4.04 6 0.05 0.23 + * + + + + Upper HB3 ASP- 6 - HN LEU 7 4.04 6 0.06 0.23 + * + + + + Upper HN LEU 7 - HA LYS+ 20 4.97 1 0.01 0.11 * Upper HN ASP- 6 - HB3 ASP- 6 3.24 5 0.06 0.14 + + * + + Upper HN ASP- 6 - HB2 ASP- 6 3.24 6 0.06 0.13 +*+++ + Upper HN ASP- 6 - HN TYR 77 4.91 6 0.07 0.16 * + ++++ Upper HN TYR 5 - HA PRO 23 3.58 5 0.05 0.15 * + +++ Upper HB THR 62 - HN ASP- 63 3.89 19 0.15 0.22 +++++++++++++++++ +* Upper HN MET 26 - HB3 MET 26 2.90 1 0.02 0.16 * Upper HN MET 26 - HN LEU 68 4.17 2 0.04 0.12 +* Upper HN ALA 13 - HN THR 14 2.86 1 0.01 0.13 * Upper HB2 MET 26 - HN SER 27 3.89 19 0.15 0.17 +++++++++*++++++++ + Upper HN ASP- 54 - HB3 ASP- 54 3.45 8 0.13 0.36 + + +* +++ + Upper HN VAL 73 - HB VAL 73 3.08 1 0.02 0.41 * Upper HB2 SER 45 - HN MET 46 4.10 4 0.06 0.14 + * + + Upper HB2 ASP- 70 - HN LEU 71 3.64 4 0.07 0.14 ++ + * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 4 0.09 0.51 + *+ + Upper HN GLY 59 - HN GLU- 60 4.23 11 0.10 0.17 ++ +++ ++ ++ + * Upper HN ASP- 52 - HB2 ASP- 52 3.42 1 0.02 0.15 * Upper HB2 LEU 28 - HN ASN 29 3.55 3 0.07 0.13 * + + Upper HA ASP- 15 - HN PHE 16 3.45 1 0.02 0.17 * Upper HN ASP- 55 - HA ASP- 55 2.71 2 0.03 0.21 +* Upper HB2 LYS+ 34 - HN LEU 35 3.55 1 0.02 0.17 * Upper HN GLN 56 - HB3 GLN 56 3.48 10 0.14 0.36 ++ ++++ + *+ + Upper HA PHE 51 - HN GLN 56 4.32 6 0.06 0.17 +*++ ++ Upper HN ASP- 75 - HB3 ASP- 75 3.24 1 0.03 0.14 * Upper HA TYR 5 - HN ASP- 75 4.57 1 0.02 0.12 * Upper HB THR 42 - HN VAL 43 3.11 1 0.03 0.12 * Upper HA THR 42 - HN ASP- 44 4.14 1 0.02 0.10 * Upper HB3 GLU- 36 - HN LEU 37 3.61 14 0.11 0.27 + ++ ++ ++ ++++*++ Upper HN SER 67 - HN LYS+ 69 4.51 4 0.06 0.23 ++ +* Upper HA LEU 61 - HN THR 62 2.96 18 0.19 0.29 ++ *+++++++++ ++++++ Upper HB2 ASP- 63 - HN GLY 64 4.07 2 0.03 0.24 + * Upper HA THR 41 - HN THR 42 2.83 8 0.11 0.60 + ++ ++ *+ + Upper HB THR 41 - HN THR 42 3.21 8 0.10 0.30 + ++ ++ ++ * Upper HN THR 42 - HN VAL 43 4.20 19 0.20 0.29 +++++*+++++ ++++++++ Upper HB THR 10 - HN THR 11 2.83 9 0.10 0.20 + ++ * + + +++ Upper HN THR 11 - HA HIS+ 80 4.72 2 0.04 0.10 +* Upper HB2 ASP- 52 - HN GLY 53 3.48 2 0.03 0.22 + * Upper HN GLY 53 - HN ASP- 55 4.07 3 0.04 0.31 * + + Upper HB3 LEU 71 - HN GLY 72 4.01 3 0.03 0.21 * + + Upper HN LEU 28 - HN LYS+ 66 4.35 8 0.09 0.16 + ++++++* Upper HN SER 27 - HN LEU 28 4.26 10 0.10 0.16 + ++ + ++ * + ++ Upper HN TYR 5 - HN ALA 24 3.95 4 0.04 0.23 + + +* Upper HN VAL 4 - HN ALA 24 4.07 6 0.10 0.22 + * + +++ Upper HN SER 45 - HN VAL 84 5.04 2 0.06 0.13 *+ Upper HN ASP- 54 - HN GLN 56 3.39 7 0.06 0.21 * + ++ ++ + Upper HN LEU 50 - HN LEU 61 4.01 2 0.05 0.16 *+ Upper HN LYS+ 69 - HN GLY 72 4.88 1 0.02 0.11 * Upper HN VAL 82 - HN ASP- 83 4.20 8 0.09 0.16 + +++ *++ + Upper HN ALA 13 - HA ALA 13 2.80 11 0.09 0.12 + +++ ++ * ++++ Upper HN LYS+ 69 - HB3 ASP- 70 5.13 2 0.07 0.15 * + Upper HA LEU 68 - HN GLY 72 4.79 1 0.01 0.10 * Upper HA THR 85 - HN GLY 86 3.14 1 0.08 0.11 * Upper QA GLY 87 - HN ASP- 90 6.38 1 0.01 0.14 * Upper HN PHE 51 - HA LEU 57 5.00 1 0.04 0.12 * Upper HN THR 42 - HB THR 42 3.64 2 0.05 0.17 + * Upper HA LYS+ 34 - HN LEU 37 3.21 2 0.04 0.13 * + Upper HN THR 11 - HB THR 11 3.30 2 0.08 0.10 * + Upper HA ASP- 70 - HN LEU 71 3.39 20 0.13 0.18 ++++++++++*+++++++++ Upper HB THR 11 - HN ALA 81 5.04 2 0.05 0.18 + * Upper HN LEU 68 - HG LEU 68 3.11 1 0.03 0.19 * Upper HN GLN 56 - HG2 GLN 56 4.10 4 0.03 0.15 + + +* Upper HG3 GLU- 36 - HN THR 41 5.50 2 0.04 0.19 + * Upper HB3 TYR 5 - HN TYR 22 5.50 2 0.02 0.12 + * Upper HG2 GLU- 36 - HN THR 41 5.50 1 0.02 0.12 * Upper HN ASP- 70 - HG LEU 71 5.50 1 0.02 0.39 * Upper HG3 GLU- 3 - HN ALA 24 5.50 1 0.01 0.13 * Upper HA GLN 49 - HD2 HIS+ 80 4.94 3 0.06 0.12 + *+ Upper HA HIS+ 80 - HD2 HIS+ 80 4.66 1 0.02 0.11 * Upper HA HIS+ 80 - HE1 HIS+ 80 5.19 5 0.09 0.20 ++ ++* Upper QG2 THR 10 - HE1 HIS+ 80 5.69 1 0.04 0.11 * Upper HN GLY 53 - QB GLN 56 4.12 6 0.06 0.17 +* + ++ + Upper HN THR 62 - QB ASP- 63 5.20 1 0.01 0.11 * VdW HD2 TYR 5 - O TYR 5 2.20 1 0.02 0.20 * Angle PSI TYR 5 112.00 140.00 20 5.37 9.81 +++++++++++++++++*++ Angle PSI ASP- 6 116.00 142.00 1 0.58 4.42 * Angle PHI LEU 7 235.00 273.00 5 0.98 2.82 * + + + + Angle PSI LEU 7 129.00 155.00 1 0.74 2.75 * Angle PSI THR 11 144.00 166.00 1 1.00 2.38 * Angle PHI THR 14 243.00 267.00 1 0.23 2.93 * Angle PHI TYR 22 205.00 235.00 1 0.14 2.88 * Angle PHI LEU 28 287.00 307.00 2 0.90 2.13 * + Angle PHI ASP- 30 284.00 304.00 2 0.41 3.47 * + Angle PSI GLU- 36 308.00 328.00 1 0.35 2.38 * Angle PSI GLN 49 140.00 160.00 3 1.03 2.43 +*+ Angle PHI PHE 51 233.00 267.00 1 0.17 2.38 * Angle PSI SER 67 151.00 179.00 2 0.51 4.48 +* Angle PHI LEU 68 289.00 309.00 1 0.31 4.22 * Angle PSI LEU 68 314.00 334.00 3 0.76 4.32 + +* Angle PHI LYS+ 69 285.00 305.00 1 0.24 2.22 * Angle PHI ASP- 70 282.00 302.00 1 0.16 3.23 * Angle PSI LEU 71 347.00 19.00 1 0.75 2.87 * Angle PSI ASN 88 124.00 160.00 1 0.14 2.72 * 123 violated distance constraints. 1 violated van der Waals constraint. 19 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.58 +/- 0.19 A (0.40..0.99 A) Average heavy atom RMSD to mean : 1.12 +/- 0.19 A (0.93..1.58 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 0.62 0.64 0.70 0.68 0.69 0.74 0.75 0.63 0.77 0.51 0.77 0.79 1.13 0.71 0.79 0.72 1.13 1.30 1.20 0.54 2 1.28 0.63 0.55 0.66 0.67 0.63 0.68 0.62 0.69 0.57 0.70 0.79 1.09 0.71 0.77 0.82 1.14 1.16 1.22 0.49 3 1.26 1.42 0.66 0.77 0.73 0.61 0.69 0.76 0.69 0.57 0.75 0.66 1.01 0.80 0.74 0.71 1.00 1.14 1.29 0.49 4 1.49 1.27 1.44 0.82 0.69 0.68 0.76 0.80 0.78 0.61 0.74 0.80 1.14 0.83 0.81 0.92 1.21 1.23 1.30 0.59 5 1.41 1.39 1.62 1.61 0.74 0.57 0.76 0.46 0.62 0.66 0.78 0.85 1.10 0.54 0.58 0.58 1.10 1.06 1.08 0.46 6 1.43 1.30 1.66 1.48 1.49 0.64 0.77 0.77 0.71 0.54 0.54 0.61 0.95 0.74 0.67 0.74 1.04 1.16 1.05 0.45 7 1.51 1.38 1.61 1.42 1.37 1.39 0.70 0.57 0.38 0.62 0.75 0.73 1.10 0.59 0.41 0.61 1.01 1.11 1.16 0.40 8 1.58 1.42 1.61 1.40 1.56 1.59 1.50 0.74 0.78 0.58 0.82 0.81 1.14 0.90 0.77 0.81 1.05 1.16 1.33 0.58 9 1.35 1.27 1.53 1.46 1.22 1.55 1.33 1.40 0.62 0.57 0.81 0.91 1.15 0.50 0.66 0.64 1.20 1.27 1.15 0.51 10 1.42 1.29 1.56 1.51 1.30 1.36 1.20 1.62 1.33 0.74 0.79 0.82 1.10 0.64 0.42 0.65 1.04 1.20 1.18 0.49 11 1.28 1.40 1.46 1.56 1.53 1.28 1.57 1.57 1.34 1.41 0.69 0.71 1.04 0.66 0.72 0.70 1.13 1.25 1.22 0.45 12 1.48 1.31 1.57 1.39 1.49 1.27 1.50 1.48 1.46 1.54 1.47 0.66 0.92 0.79 0.73 0.74 1.03 1.11 1.06 0.50 13 1.46 1.56 1.46 1.55 1.76 1.47 1.57 1.65 1.67 1.65 1.62 1.31 0.95 0.82 0.75 0.64 0.81 0.99 1.21 0.51 14 1.67 1.77 1.58 1.88 1.92 1.76 1.89 1.98 1.91 1.72 1.66 1.79 1.73 1.08 1.14 1.00 1.36 1.43 1.08 0.89 15 1.33 1.50 1.50 1.65 1.33 1.57 1.48 1.78 1.27 1.36 1.38 1.50 1.45 1.76 0.61 0.54 1.13 1.25 1.07 0.51 16 1.53 1.46 1.50 1.45 1.28 1.35 1.34 1.61 1.40 1.18 1.61 1.44 1.63 1.92 1.43 0.53 0.97 1.10 1.19 0.46 17 1.39 1.63 1.43 1.75 1.50 1.69 1.48 1.75 1.49 1.55 1.68 1.62 1.36 1.76 1.24 1.52 0.93 1.06 1.12 0.46 18 1.98 1.82 1.87 1.86 1.94 1.85 1.80 1.78 1.86 1.84 1.98 1.71 1.61 2.20 1.85 1.82 1.90 0.97 1.33 0.87 19 2.07 1.77 1.92 1.96 1.68 1.98 1.86 1.93 1.85 1.85 2.06 1.94 1.90 2.25 1.87 1.88 1.80 1.71 1.38 0.98 20 2.06 2.02 2.15 2.04 1.79 2.02 1.83 2.01 1.85 1.95 2.18 1.92 2.11 1.98 1.96 2.00 1.99 2.04 1.99 0.99 mean 0.99 0.93 1.07 1.07 1.00 1.03 0.98 1.15 0.95 0.96 1.07 1.00 1.10 1.41 1.00 1.02 1.10 1.43 1.48 1.58 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.80 +/- 0.22 A (0.51..1.30 A) (heavy): 1.52 +/- 0.25 A (1.26..2.07 A) Structure 2 (bb ): 0.77 +/- 0.21 A (0.55..1.22 A) (heavy): 1.49 +/- 0.22 A (1.27..2.02 A) Structure 3 (bb ): 0.78 +/- 0.19 A (0.57..1.29 A) (heavy): 1.59 +/- 0.20 A (1.26..2.15 A) Structure 4 (bb ): 0.84 +/- 0.22 A (0.55..1.30 A) (heavy): 1.59 +/- 0.21 A (1.27..2.04 A) Structure 5 (bb ): 0.76 +/- 0.20 A (0.46..1.10 A) (heavy): 1.54 +/- 0.21 A (1.22..1.94 A) Structure 6 (bb ): 0.76 +/- 0.17 A (0.54..1.16 A) (heavy): 1.55 +/- 0.23 A (1.27..2.02 A) Structure 7 (bb ): 0.72 +/- 0.22 A (0.38..1.16 A) (heavy): 1.53 +/- 0.19 A (1.20..1.89 A) Structure 8 (bb ): 0.84 +/- 0.19 A (0.58..1.33 A) (heavy): 1.64 +/- 0.19 A (1.40..2.01 A) Structure 9 (bb ): 0.78 +/- 0.25 A (0.46..1.27 A) (heavy): 1.50 +/- 0.22 A (1.22..1.91 A) Structure 10 (bb ): 0.77 +/- 0.22 A (0.38..1.20 A) (heavy): 1.51 +/- 0.22 A (1.18..1.95 A) Structure 11 (bb ): 0.74 +/- 0.23 A (0.51..1.25 A) (heavy): 1.58 +/- 0.25 A (1.28..2.18 A) Structure 12 (bb ): 0.80 +/- 0.14 A (0.54..1.11 A) (heavy): 1.54 +/- 0.19 A (1.27..1.94 A) Structure 13 (bb ): 0.81 +/- 0.14 A (0.61..1.21 A) (heavy): 1.61 +/- 0.19 A (1.31..2.11 A) Structure 14 (bb ): 1.10 +/- 0.13 A (0.92..1.43 A) (heavy): 1.85 +/- 0.17 A (1.58..2.25 A) Structure 15 (bb ): 0.78 +/- 0.22 A (0.50..1.25 A) (heavy): 1.54 +/- 0.22 A (1.24..1.96 A) Structure 16 (bb ): 0.76 +/- 0.22 A (0.41..1.19 A) (heavy): 1.54 +/- 0.22 A (1.18..2.00 A) Structure 17 (bb ): 0.76 +/- 0.17 A (0.53..1.12 A) (heavy): 1.61 +/- 0.19 A (1.24..1.99 A) Structure 18 (bb ): 1.08 +/- 0.13 A (0.81..1.36 A) (heavy): 1.86 +/- 0.13 A (1.61..2.20 A) Structure 19 (bb ): 1.18 +/- 0.12 A (0.97..1.43 A) (heavy): 1.91 +/- 0.13 A (1.68..2.25 A) Structure 20 (bb ): 1.19 +/- 0.10 A (1.05..1.38 A) (heavy): 1.99 +/- 0.10 A (1.79..2.18 A) Mean structure (bb ): 0.58 +/- 0.19 A (0.40..0.99 A) (heavy): 1.12 +/- 0.19 A (0.93..1.58 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.64 2.44 0.00 0.00 2 THR : 1.03 1.51 0.20 0.81 3 GLU- : 0.43 1.24 0.21 0.94 4 VAL : 0.33 0.37 0.07 0.13 5 TYR : 0.36 1.37 0.03 1.40 6 ASP- : 0.40 1.21 0.06 1.10 7 LEU : 0.34 0.84 0.05 0.81 8 GLU- : 0.31 1.17 0.06 1.17 9 ILE : 0.27 0.55 0.04 0.46 10 THR : 0.27 0.81 0.04 0.73 11 THR : 0.29 0.33 0.03 0.09 12 ASN : 0.39 0.65 0.07 0.47 13 ALA : 0.61 0.72 0.18 0.30 14 THR : 0.43 0.49 0.10 0.20 15 ASP- : 0.78 1.34 0.11 0.73 16 PHE : 0.75 2.42 0.08 2.03 17 PRO : 0.66 0.74 0.03 0.05 18 MET : 0.50 1.08 0.04 0.87 19 GLU- : 0.48 0.97 0.07 0.82 20 LYS+ : 0.36 0.83 0.04 0.70 21 LYS+ : 0.36 1.30 0.07 1.26 22 TYR : 0.34 1.06 0.07 0.94 23 PRO : 0.31 0.33 0.03 0.04 24 ALA : 0.30 0.33 0.03 0.06 25 GLY : 0.27 0.27 0.02 0.03 26 MET : 0.26 0.57 0.03 0.41 27 SER : 0.27 0.30 0.04 0.12 28 LEU : 0.33 0.49 0.02 0.22 29 ASN : 0.39 0.61 0.03 0.34 30 ASP- : 0.43 0.74 0.04 0.51 31 LEU : 0.45 0.73 0.03 0.44 32 LYS+ : 0.43 1.02 0.03 1.07 33 LYS+ : 0.39 0.58 0.02 0.49 34 LYS+ : 0.40 1.02 0.02 0.84 35 LEU : 0.42 0.80 0.03 0.58 36 GLU- : 0.39 1.44 0.03 1.28 37 LEU : 0.43 0.56 0.05 0.15 38 VAL : 0.43 0.51 0.04 0.12 39 VAL : 0.38 0.43 0.04 0.11 40 GLY : 0.44 0.48 0.05 0.09 41 THR : 0.52 0.89 0.13 0.69 42 THR : 0.56 0.72 0.17 0.35 43 VAL : 0.47 0.58 0.05 0.15 44 ASP- : 0.46 0.88 0.04 0.58 45 SER : 0.43 0.51 0.05 0.10 46 MET : 0.36 0.91 0.07 0.80 47 ARG+ : 0.30 1.21 0.06 1.21 48 ILE : 0.28 0.61 0.04 0.52 49 GLN : 0.24 0.74 0.02 0.75 50 LEU : 0.28 0.49 0.07 0.37 51 PHE : 0.42 1.20 0.13 0.96 52 ASP- : 0.81 1.61 0.48 1.35 53 GLY : 1.35 1.43 0.63 0.86 54 ASP- : 1.32 2.48 0.70 1.43 55 ASP- : 0.72 1.29 0.30 0.84 56 GLN : 0.64 1.25 0.11 0.85 57 LEU : 0.57 0.74 0.05 0.36 58 LYS+ : 0.54 1.20 0.06 1.00 59 GLY : 0.56 0.58 0.12 0.21 60 GLU- : 0.57 1.07 0.11 0.88 61 LEU : 0.52 1.22 0.13 0.96 62 THR : 0.89 1.08 0.13 0.26 63 ASP- : 0.66 1.06 0.31 0.93 64 GLY : 0.46 0.46 0.20 0.20 65 ALA : 0.48 0.52 0.04 0.08 66 LYS+ : 0.44 0.97 0.06 0.88 67 SER : 0.36 0.39 0.06 0.13 68 LEU : 0.42 0.64 0.03 0.34 69 LYS+ : 0.43 1.07 0.03 0.91 70 ASP- : 0.42 0.77 0.02 0.56 71 LEU : 0.42 0.60 0.04 0.30 72 GLY : 0.44 0.50 0.08 0.18 73 VAL : 0.41 0.69 0.23 0.57 74 ARG+ : 0.44 1.34 0.21 1.35 75 ASP- : 0.39 1.28 0.06 1.18 76 GLY : 0.32 0.31 0.03 0.05 77 TYR : 0.26 0.79 0.03 0.72 78 ARG+ : 0.24 1.95 0.06 2.03 79 ILE : 0.24 0.45 0.03 0.37 80 HIS+ : 0.20 0.23 0.05 0.12 81 ALA : 0.23 0.26 0.05 0.08 82 VAL : 0.25 0.30 0.07 0.10 83 ASP- : 0.42 1.11 0.05 0.91 84 VAL : 0.55 0.84 0.04 0.54 85 THR : 0.72 0.80 0.03 0.12 86 GLY : 0.92 0.98 0.09 0.13 87 GLY : 1.37 1.54 0.26 0.65 88 ASN : 1.50 1.93 0.51 1.43 89 GLU- : 3.05 3.63 0.51 1.44 90 ASP- : 4.41 4.93 0.00 0.00