Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.51 44 24.1 1.38 3 6.1 0.32 11 236.4 33.30 2 15.56 43 24.2 1.41 2 5.3 0.24 13 248.1 32.83 3 15.56 40 23.8 1.55 1 5.6 0.26 9 239.6 33.08 4 15.58 45 24.5 1.40 2 5.3 0.23 13 240.6 33.03 5 15.65 46 25.1 0.87 1 6.9 0.28 15 303.2 32.93 6 15.65 43 24.8 1.45 2 5.7 0.27 11 236.5 32.83 7 15.70 47 23.1 1.38 2 6.5 0.26 13 272.1 33.11 8 15.73 46 24.3 0.97 5 6.5 0.28 15 292.6 32.94 9 15.88 43 24.2 1.51 2 5.6 0.26 15 263.5 32.55 10 15.94 46 25.0 1.47 2 5.9 0.29 9 218.8 32.26 11 15.99 48 25.0 1.38 2 5.7 0.28 15 263.8 32.78 12 16.02 42 24.8 0.93 5 6.9 0.25 7 235.5 34.18 13 16.03 49 25.1 1.00 1 6.8 0.33 13 288.8 33.89 14 16.04 48 24.6 1.59 1 6.4 0.28 12 227.8 32.74 15 16.07 43 24.4 1.27 3 6.5 0.26 9 216.2 32.41 16 16.09 43 23.6 1.37 3 6.6 0.22 12 277.3 32.31 17 16.14 44 24.9 1.39 2 6.4 0.28 13 265.9 32.85 18 16.21 51 26.0 0.87 3 7.3 0.26 18 304.6 33.18 19 16.21 44 24.9 1.41 5 6.3 0.34 9 217.0 33.15 20 16.21 47 24.4 1.41 2 6.5 0.31 16 279.3 31.94 Ave 15.89 45 24.5 1.30 2 6.3 0.27 12 256.4 32.91 +/- 0.24 3 0.6 0.23 1 0.6 0.03 3 27.9 0.50 Min 15.51 40 23.1 0.87 1 5.3 0.22 7 216.2 31.94 Max 16.21 51 26.0 1.59 5 7.3 0.34 18 304.6 34.18 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ILE 14 - HA ASP- 78 3.89 5 0.12 0.27 ++ * + + Upper HB ILE 14 - HN LYS+ 17 4.29 2 0.06 0.28 +* Upper HA SER 15 - HN LYS+ 17 3.58 20 0.33 0.51 +++++++++++++++++*++ Upper HN GLU- 23 - HB3 GLU- 23 3.45 1 0.02 0.23 * Upper HA GLU- 30 - HN TYR 31 3.21 9 0.24 0.41 +++ + ++ *++ Upper HA THR 39 - HN ARG+ 53 3.83 20 0.53 0.75 +++++++*++++++++++++ Upper HB THR 51 - HN VAL 52 4.07 1 0.08 0.22 * Upper HB2 LYS+ 56 - HN ARG+ 57 3.86 18 0.34 0.57 ++ ++++++++++*++ +++ Upper HB3 LYS+ 56 - HN ARG+ 57 3.86 2 0.07 0.60 * + Upper HA2 GLY 58 - HN LYS+ 60 4.14 5 0.16 0.69 + + + * + Upper HN LYS+ 60 - HB3 LYS+ 60 3.27 2 0.09 0.40 + * Upper HA VAL 65 - HN GLU- 68 3.42 11 0.21 0.29 + + +++ ++ *+++ Upper HN ASN 75 - HB3 ASN 75 3.55 20 0.33 0.39 +++++*++++++++++++++ Upper HA ASN 75 - HN LEU 76 3.30 20 0.35 0.35 ++++++++*+++++++++++ Upper HB2 LEU 76 - HN GLU- 77 4.23 20 0.33 0.39 +++++++++*++++++++++ Upper HN LEU 76 - HB3 LEU 76 3.76 2 0.18 0.21 + * Upper HN ASP- 89 - HB3 ASP- 89 3.24 20 0.41 0.45 *+++++++++++++++++++ Upper HN PHE 36 - HB3 PHE 36 3.27 1 0.03 0.20 * Upper HB3 PRO 33 - HN ALA 34 3.05 17 0.47 0.79 +++*+++ ++++ ++++ ++ Upper HA LEU 26 - HG LEU 26 3.30 1 0.04 0.26 * Upper HB3 ARG+ 53 - HN VAL 65 4.91 1 0.06 0.25 * Upper HB2 ARG+ 53 - HN VAL 65 4.91 1 0.06 0.21 * Upper HN ILE 24 - HB VAL 61 5.50 2 0.03 0.26 * + Upper HN LYS+ 55 - QG2 VAL 61 5.44 1 0.04 0.22 * Upper HN VAL 7 - HN GLN 8 4.04 20 0.24 0.25 +++++++*++++++++++++ Upper HB2 PHE 9 - HN MET 10 3.67 1 0.10 0.30 * Upper HN PHE 13 - HN ILE 14 4.20 10 0.21 0.30 + *+ + ++++ ++ Upper HN PHE 13 - HA TYR 81 4.04 2 0.09 0.27 * + Upper HN ILE 14 - HN LYS+ 17 3.95 5 0.18 0.38 ++ ++* Upper HN SER 15 - HN SER 18 4.48 1 0.07 0.22 * Upper HN ILE 14 - HN SER 15 4.01 13 0.24 0.43 + ++++*+ ++++++ Upper HB ILE 14 - HN SER 15 4.26 1 0.06 0.20 * Upper HN GLU- 16 - HN SER 19 4.32 16 0.24 0.32 ++++++ +++++*++ ++ Upper HA LYS+ 17 - HN SER 19 3.42 2 0.04 0.21 * + Upper HA LYS+ 17 - HN LYS+ 20 3.92 4 0.13 0.37 + * + + Upper HA SER 19 - HN SER 21 4.07 15 0.45 0.67 ++++*+ +++++++ ++ Upper HN SER 21 - HA GLU- 68 3.73 20 0.31 0.56 +++++++++++++++++++* Upper HB2 LYS+ 20 - HN SER 21 3.67 15 0.37 0.56 ++++++++ + +++* ++ Upper HB3 LYS+ 20 - HN SER 21 3.67 15 0.44 0.70 ++++++++ * ++++ ++ Upper HN LEU 22 - HA PHE 62 4.48 3 0.13 0.25 ++ * Upper HN LEU 22 - HA THR 64 4.14 9 0.21 0.39 + *++ + + ++ + Upper HN LEU 22 - HN GLU- 23 4.29 1 0.08 0.28 * Upper HN ILE 24 - HN LEU 63 4.10 2 0.11 0.23 + * Upper HN THR 39 - HN VAL 40 4.14 18 0.26 0.40 ++++ ++++++ ++*+++++ Upper HN VAL 40 - HN ASP- 41 3.98 20 0.45 0.51 ++++++++++++++*+++++ Upper HN ASP- 41 - HN LEU 42 4.10 20 0.27 0.32 ++++++++++++*+++++++ Upper HB2 LEU 42 - HN LEU 43 4.07 1 0.05 0.29 * Upper HN ASP- 44 - HN VAL 94 3.95 14 0.26 0.45 ++++ +++ +* +++ ++ Upper HN LEU 43 - HN ASP- 44 4.20 15 0.27 0.35 ++ ++++ +*++++ ++ + Upper HN ARG+ 48 - HN SER 49 3.73 20 0.87 0.87 +++++++++++*++++++++ Upper HB2 ARG+ 48 - HN SER 49 3.64 2 0.11 0.44 + * Upper HN TRP 50 - HN THR 51 3.95 8 0.20 0.30 *+ ++ ++ ++ Upper HN LYS+ 55 - HN THR 64 3.83 1 0.12 0.30 * Upper HN MET 54 - HN LYS+ 55 4.17 18 0.23 0.27 +++*+++++++ ++++++ + Upper HN LYS+ 56 - HN ARG+ 57 3.76 20 0.44 0.62 +++++++++++++++++*++ Upper HN ARG+ 57 - HA LYS+ 60 3.58 20 0.82 1.00 ++++++++++++*+++++++ Upper HB2 LYS+ 60 - HN VAL 61 4.01 4 0.10 0.34 + * + + Upper HB3 LYS+ 60 - HN VAL 61 4.01 1 0.03 0.20 * Upper HA1 GLY 58 - HN LYS+ 60 4.14 20 0.39 0.52 +++++++++++++*++++++ Upper HN LYS+ 60 - HB2 LYS+ 60 3.27 2 0.05 0.41 + * Upper HN TRP 67 - HN PHE 70 4.20 20 0.42 0.54 ++*+++++++++++++++++ Upper HN ASN 69 - HN LYS+ 72 4.29 14 0.23 0.30 + + +*++++ ++++++ Upper HN PHE 70 - HN ASP- 73 3.83 20 0.47 0.51 +++++*++++++++++++++ Upper HN ASN 75 - HN LEU 76 3.27 18 0.27 0.33 ++ ++++*++++ +++++++ Upper HN ASN 74 - HN LEU 76 4.04 10 0.20 0.26 + +*+ ++ + ++ + Upper HA ASN 69 - HN VAL 71 4.23 11 0.21 0.27 ++ +++ + *+ + ++ Upper HB3 LEU 76 - HN GLU- 77 4.23 4 0.19 0.24 ++ + * Upper HN GLU- 77 - HN ASP- 78 4.29 20 0.26 0.30 ++++++++++++++++*+++ Upper HA SER 15 - HN ASP- 78 3.98 8 0.16 0.42 ++* + +++ + Upper HB3 GLU- 77 - HN ASP- 78 3.33 2 0.10 0.21 + * Upper HN LEU 82 - HN GLN 83 4.20 5 0.14 0.28 +* +++ Upper HN TYR 81 - HN LEU 82 4.14 20 0.38 0.42 +*++++++++++++++++++ Upper HN ASP- 89 - HN ARG+ 90 3.58 20 0.73 0.74 ++++++++++++*+++++++ Upper HN TYR 86 - HN ASP- 87 4.04 20 0.31 0.47 ++++++++++*+++++++++ Upper HN ARG+ 90 - HN THR 91 3.33 20 0.42 0.44 +++++++++++*++++++++ Upper HN ASP- 89 - HN THR 91 3.70 20 0.59 0.69 +++++++++++++++++++* Upper HB2 ASP- 89 - HN THR 91 3.83 20 0.47 0.51 +++++++++++*++++++++ Upper HB3 ASP- 89 - HN THR 91 3.83 20 0.26 0.30 +++++++++*++++++++++ Upper HB2 PRO 33 - HN ALA 34 3.05 6 0.12 0.42 + * + + ++ Upper HG3 GLU- 23 - HN ILE 24 4.94 2 0.04 0.29 + * Upper HG LEU 26 - HN GLY 27 4.63 1 0.05 0.23 * Upper HN VAL 40 - HB VAL 52 5.07 1 0.08 0.24 * Upper HD1 TRP 50 - HA ASN 69 5.04 9 0.19 0.26 + + + + + +++ * Upper HN TRP 50 - HD1 TRP 50 5.28 1 0.15 0.23 * Upper QB PRO 25 - HN ASN 29 4.95 1 0.03 0.22 * Upper QD PRO 25 - QE PHE 32 7.66 2 0.05 0.27 + * Upper QD PHE 32 - QD PRO 37 8.50 9 0.15 0.69 + ++ *+ ++++ Upper QD PRO 33 - QD PRO 37 7.25 16 1.13 1.59 ++++ ++ ++++ *+++ ++ Upper QB LYS+ 55 - HN ARG+ 57 4.27 20 0.33 0.53 +++++++++++++++++*++ Upper QD LYS+ 56 - HN VAL 61 6.38 1 0.04 0.23 * VdW C ILE 14 - HN GLU- 16 2.35 1 0.07 0.22 * VdW O LYS+ 17 - O SER 21 2.40 2 0.09 0.24 * + VdW HA SER 18 - O SER 21 2.20 16 0.23 0.32 *+ + +++++++ ++++++ VdW C PHE 32 - HD1 PHE 32 2.40 1 0.01 0.24 * VdW O PRO 35 - HD3 PRO 37 2.20 19 0.25 0.28 *+++++++++++ +++++++ VdW HA THR 39 - HA ARG+ 53 2.00 2 0.15 0.34 + * VdW N VAL 40 - O VAL 52 2.50 1 0.06 0.22 * VdW HN ARG+ 57 - HA VAL 61 1.95 2 0.03 0.26 + * VdW N ARG+ 57 - O LYS+ 60 2.50 5 0.15 0.33 + +* + + Angle PSI SER 15 323.00 349.00 1 0.97 5.96 * Angle PHI LYS+ 17 250.00 290.00 10 5.94 13.67 + ++++ + ++* + Angle PSI LYS+ 17 320.00 0.00 1 2.45 7.06 * Angle PHI SER 19 286.00 306.00 2 1.72 8.81 + * Angle PHI SER 21 200.00 268.00 3 2.34 10.86 + * + Angle PSI SER 21 142.00 168.00 7 3.89 8.90 + ++ + ++* Angle PSI ILE 24 110.00 132.00 7 4.72 11.66 + +++ * + + Angle PSI PHE 28 309.00 339.00 4 1.72 11.37 * + + + Angle PHI ASN 29 284.00 304.00 3 1.48 10.11 * + + Angle PSI PRO 33 137.00 161.00 4 5.69 22.54 + + * + Angle PHI ALA 34 211.00 263.00 10 9.46 22.53 + +++ + + * +++ Angle PSI ALA 34 132.00 160.00 20 21.69 27.22 +++++++++++++++*++++ Angle PSI PRO 35 131.00 155.00 2 1.49 7.36 + * Angle PHI PHE 36 224.00 290.00 20 22.26 29.04 +++++++++++*++++++++ Angle PSI PHE 36 109.00 147.00 20 10.04 14.26 +++++++++++*++++++++ Angle PHI THR 39 206.00 248.00 2 1.74 7.69 * + Angle PSI VAL 52 119.00 155.00 2 2.72 6.24 * + Angle PHI ARG+ 53 211.00 257.00 1 2.69 5.11 * Angle PSI ARG+ 57 99.00 131.00 9 4.22 7.18 +++ + + + + + * Angle PHI GLU- 59 249.00 269.00 1 2.96 5.13 * Angle PSI GLU- 59 320.00 2.00 9 3.86 7.96 +++ ++ + + + * Angle PHI LYS+ 60 191.00 245.00 5 3.83 11.84 + + + * + Angle PHI VAL 61 226.00 274.00 6 3.51 9.18 * + + + + + Angle PHI PHE 62 219.00 251.00 2 2.96 7.48 + * Angle PHI LYS+ 72 290.00 310.00 1 0.72 5.14 * Angle PSI ASP- 73 321.00 341.00 10 5.19 6.73 ++ ++ * ++ +++ Angle PHI ASN 74 255.00 275.00 16 5.82 7.22 ++ +++++++++ ++ *++ Angle PHI LEU 76 50.00 70.00 20 9.06 10.70 ++++++*+++++++++++++ Angle PSI LEU 76 7.00 49.00 14 7.44 14.43 + +++++ ++++*+++ Angle PHI GLU- 77 217.00 253.00 14 6.80 10.93 + + ++++++++ +*+ + Angle PHI ASP- 78 273.00 307.00 2 2.68 6.38 *+ Angle PSI ARG+ 90 109.00 147.00 20 32.91 34.18 +++++++++++*++++++++ 90 violated distance constraints. 9 violated van der Waals constraints. 32 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.77 +/- 0.18 A (0.53..1.14 A) Average heavy atom RMSD to mean : 1.50 +/- 0.23 A (1.11..1.92 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.21 1.21 1.22 1.45 1.14 1.22 1.43 1.27 0.96 1.38 1.23 1.54 0.83 0.94 1.11 0.81 1.57 1.16 1.19 0.89 2 2.07 0.68 0.54 1.47 0.55 1.02 1.41 0.65 1.02 0.82 1.16 1.43 1.03 0.78 0.89 1.00 1.46 0.83 0.58 0.60 3 2.13 1.52 0.73 1.46 0.82 1.06 1.32 0.80 1.08 0.99 1.09 1.22 1.04 0.76 0.90 1.04 1.42 0.91 0.79 0.64 4 2.17 1.74 1.96 1.49 0.61 1.01 1.38 0.72 1.01 0.76 1.20 1.35 1.15 0.85 0.95 1.06 1.52 0.89 0.69 0.65 5 2.45 2.41 2.55 2.63 1.44 1.51 0.96 1.66 1.26 1.55 1.31 0.91 1.19 1.40 1.59 1.31 0.97 1.39 1.55 1.08 6 1.99 1.44 1.75 1.78 2.53 1.10 1.40 0.77 0.97 0.83 1.23 1.35 1.06 0.84 1.04 1.07 1.44 0.76 0.72 0.64 7 2.08 2.00 2.05 2.19 2.73 2.06 1.39 1.09 0.92 1.04 0.96 1.58 0.96 0.83 0.68 0.86 1.56 0.99 0.91 0.75 8 2.48 2.45 2.47 2.34 2.27 2.32 2.59 1.46 1.44 1.52 1.49 0.92 1.34 1.34 1.44 1.16 0.76 1.20 1.39 1.01 9 2.09 1.58 1.85 1.88 2.67 1.46 2.03 2.39 1.13 0.76 1.32 1.60 1.25 0.91 0.87 1.09 1.53 0.97 0.57 0.75 10 1.90 2.12 2.32 2.20 2.39 2.12 2.29 2.50 2.20 0.95 0.76 1.50 0.75 0.76 0.90 0.91 1.58 1.06 0.99 0.69 11 2.46 1.89 2.22 1.97 2.64 1.91 2.29 2.41 1.90 1.86 1.15 1.64 1.25 1.02 0.95 1.13 1.63 1.06 0.62 0.79 12 2.31 2.26 2.30 2.40 2.27 2.34 2.21 2.70 2.36 2.04 2.39 1.48 0.86 0.81 0.99 1.14 1.58 1.21 1.20 0.84 13 2.46 2.28 2.18 2.37 1.97 2.27 2.70 2.01 2.48 2.69 2.71 2.65 1.42 1.38 1.64 1.41 1.06 1.30 1.52 1.11 14 1.69 2.01 2.00 2.26 2.44 2.01 1.83 2.65 2.06 1.94 2.47 2.14 2.68 0.68 0.96 0.81 1.40 1.04 1.07 0.69 15 2.06 1.96 2.12 2.23 2.64 1.87 2.00 2.43 1.94 2.05 2.14 2.09 2.58 2.02 0.62 0.86 1.45 0.90 0.82 0.53 16 2.22 2.05 2.15 2.12 2.79 2.02 1.88 2.40 1.89 2.02 1.94 2.29 2.61 2.15 1.73 0.82 1.58 1.10 0.73 0.70 17 1.76 2.06 2.18 2.20 2.43 1.99 1.91 2.33 1.98 2.19 2.33 2.27 2.46 1.82 2.04 1.85 1.32 0.98 0.88 0.65 18 2.68 2.56 2.59 2.64 2.31 2.46 2.49 1.81 2.50 2.85 2.66 2.78 2.21 2.53 2.66 2.51 2.36 1.30 1.51 1.14 19 1.99 1.75 1.88 2.00 2.54 1.46 1.98 2.24 1.65 2.21 2.12 2.35 2.32 1.98 1.95 2.16 2.00 2.34 0.87 0.67 20 1.88 1.46 1.65 1.77 2.51 1.29 1.87 2.35 1.38 2.03 1.77 2.35 2.34 1.96 1.80 1.71 1.74 2.53 1.54 0.62 mean 1.47 1.24 1.40 1.47 1.90 1.20 1.50 1.76 1.30 1.55 1.57 1.72 1.82 1.46 1.43 1.45 1.39 1.92 1.29 1.11 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.20 +/- 0.22 A (0.81..1.57 A) (heavy): 2.15 +/- 0.27 A (1.69..2.68 A) Structure 2 (bb ): 0.98 +/- 0.31 A (0.54..1.47 A) (heavy): 1.98 +/- 0.33 A (1.44..2.56 A) Structure 3 (bb ): 1.02 +/- 0.23 A (0.68..1.46 A) (heavy): 2.10 +/- 0.29 A (1.52..2.59 A) Structure 4 (bb ): 1.01 +/- 0.30 A (0.54..1.52 A) (heavy): 2.15 +/- 0.26 A (1.74..2.64 A) Structure 5 (bb ): 1.36 +/- 0.22 A (0.91..1.66 A) (heavy): 2.48 +/- 0.19 A (1.97..2.79 A) Structure 6 (bb ): 1.01 +/- 0.28 A (0.55..1.44 A) (heavy): 1.95 +/- 0.36 A (1.29..2.53 A) Structure 7 (bb ): 1.09 +/- 0.25 A (0.68..1.58 A) (heavy): 2.17 +/- 0.28 A (1.83..2.73 A) Structure 8 (bb ): 1.30 +/- 0.21 A (0.76..1.52 A) (heavy): 2.38 +/- 0.21 A (1.81..2.70 A) Structure 9 (bb ): 1.07 +/- 0.33 A (0.57..1.66 A) (heavy): 2.01 +/- 0.36 A (1.38..2.67 A) Structure 10 (bb ): 1.05 +/- 0.24 A (0.75..1.58 A) (heavy): 2.21 +/- 0.26 A (1.86..2.85 A) Structure 11 (bb ): 1.11 +/- 0.31 A (0.62..1.64 A) (heavy): 2.22 +/- 0.30 A (1.77..2.71 A) Structure 12 (bb ): 1.17 +/- 0.22 A (0.76..1.58 A) (heavy): 2.34 +/- 0.19 A (2.04..2.78 A) Structure 13 (bb ): 1.38 +/- 0.22 A (0.91..1.64 A) (heavy): 2.42 +/- 0.23 A (1.97..2.71 A) Structure 14 (bb ): 1.06 +/- 0.22 A (0.68..1.42 A) (heavy): 2.14 +/- 0.29 A (1.69..2.68 A) Structure 15 (bb ): 0.94 +/- 0.25 A (0.62..1.45 A) (heavy): 2.12 +/- 0.27 A (1.73..2.66 A) Structure 16 (bb ): 1.04 +/- 0.31 A (0.62..1.64 A) (heavy): 2.13 +/- 0.29 A (1.71..2.79 A) Structure 17 (bb ): 1.04 +/- 0.18 A (0.81..1.41 A) (heavy): 2.10 +/- 0.23 A (1.74..2.46 A) Structure 18 (bb ): 1.40 +/- 0.23 A (0.76..1.63 A) (heavy): 2.50 +/- 0.23 A (1.81..2.85 A) Structure 19 (bb ): 1.05 +/- 0.18 A (0.76..1.39 A) (heavy): 2.02 +/- 0.29 A (1.46..2.54 A) Structure 20 (bb ): 0.98 +/- 0.33 A (0.57..1.55 A) (heavy): 1.89 +/- 0.37 A (1.29..2.53 A) Mean structure (bb ): 0.77 +/- 0.18 A (0.53..1.14 A) (heavy): 1.50 +/- 0.23 A (1.11..1.92 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 6.65 7.48 0.00 0.00 2 ALA : 4.79 4.79 0.70 1.30 3 ASP- : 3.39 4.12 0.76 2.21 4 THR : 2.41 3.11 1.02 2.06 5 GLY : 1.56 1.59 0.39 0.59 6 GLU- : 1.05 1.63 0.23 1.24 7 VAL : 0.74 0.79 0.06 0.12 8 GLN : 0.59 1.18 0.12 0.92 9 PHE : 0.58 1.52 0.10 1.43 10 MET : 0.63 1.39 0.08 1.20 11 LYS+ : 0.64 1.67 0.10 1.51 12 PRO : 0.69 0.96 0.09 0.17 13 PHE : 0.62 1.98 0.21 1.44 14 ILE : 0.46 1.13 0.12 0.93 15 SER : 0.65 1.02 0.05 0.45 16 GLU- : 0.78 1.41 0.06 0.68 17 LYS+ : 0.64 1.22 0.06 1.02 18 SER : 0.62 0.97 0.08 0.56 19 SER : 0.65 0.99 0.12 0.55 20 LYS+ : 0.41 1.23 0.13 1.02 21 SER : 0.43 0.68 0.12 0.54 22 LEU : 0.47 0.95 0.11 0.77 23 GLU- : 0.59 1.46 0.08 1.18 24 ILE : 0.56 0.86 0.09 0.55 25 PRO : 0.80 0.86 0.07 0.12 26 LEU : 1.05 1.54 0.07 0.98 27 GLY : 1.01 1.02 0.08 0.09 28 PHE : 0.94 2.10 0.11 1.49 29 ASN : 1.51 2.22 0.18 0.88 30 GLU- : 1.65 2.50 0.24 1.20 31 TYR : 1.16 1.82 0.25 1.40 32 PHE : 1.32 2.89 0.60 2.72 33 PRO : 1.17 1.65 0.38 0.72 34 ALA : 1.02 1.02 0.25 0.26 35 PRO : 0.92 0.91 0.04 0.08 36 PHE : 0.89 1.72 0.05 1.89 37 PRO : 0.58 0.69 0.07 0.10 38 ILE : 0.62 0.81 0.16 0.42 39 THR : 0.48 0.66 0.13 0.45 40 VAL : 0.34 0.78 0.08 0.71 41 ASP- : 0.39 1.07 0.05 0.81 42 LEU : 0.38 0.73 0.07 0.64 43 LEU : 0.48 0.91 0.11 0.80 44 ASP- : 0.55 1.15 0.18 1.13 45 TYR : 0.78 2.51 0.19 2.30 46 SER : 0.85 1.27 0.27 0.75 47 GLY : 0.72 0.71 0.16 0.18 48 ARG+ : 0.54 1.74 0.07 1.58 49 SER : 0.42 0.44 0.05 0.15 50 TRP : 0.34 0.41 0.04 0.25 51 THR : 0.38 0.57 0.03 0.35 52 VAL : 0.41 0.67 0.05 0.48 53 ARG+ : 0.42 1.40 0.07 1.23 54 MET : 0.36 0.70 0.03 0.59 55 LYS+ : 0.36 0.94 0.14 0.84 56 LYS+ : 0.66 1.20 0.08 0.94 57 ARG+ : 1.11 2.04 0.22 1.28 58 GLY : 1.77 1.90 0.17 0.27 59 GLU- : 1.71 2.79 0.23 1.37 60 LYS+ : 0.86 1.54 0.29 1.32 61 VAL : 0.46 0.83 0.14 0.67 62 PHE : 0.38 1.86 0.07 1.85 63 LEU : 0.34 0.67 0.08 0.60 64 THR : 0.39 0.75 0.05 0.61 65 VAL : 0.43 0.78 0.02 0.54 66 GLY : 0.38 0.38 0.03 0.06 67 TRP : 0.31 0.41 0.02 0.28 68 GLU- : 0.28 0.81 0.01 0.69 69 ASN : 0.29 0.39 0.02 0.17 70 PHE : 0.31 1.03 0.02 0.96 71 VAL : 0.35 0.47 0.01 0.21 72 LYS+ : 0.40 1.66 0.01 1.64 73 ASP- : 0.48 1.15 0.01 0.95 74 ASN : 0.56 0.91 0.01 0.61 75 ASN : 0.55 0.85 0.01 0.57 76 LEU : 0.47 0.87 0.03 0.71 77 GLU- : 0.47 1.19 0.06 0.95 78 ASP- : 0.45 1.13 0.07 1.07 79 GLY : 0.49 0.55 0.09 0.20 80 LYS+ : 0.49 1.01 0.08 0.90 81 TYR : 0.49 1.47 0.05 1.30 82 LEU : 0.57 1.33 0.10 1.13 83 GLN : 0.55 1.24 0.07 1.12 84 PHE : 0.50 1.55 0.10 1.41 85 ILE : 0.67 0.85 0.06 0.30 86 TYR : 0.82 2.30 0.11 2.02 87 ASP- : 1.03 2.06 0.37 1.49 88 ARG+ : 0.92 2.40 0.25 2.14 89 ASP- : 0.73 0.93 0.09 0.69 90 ARG+ : 0.60 1.87 0.02 1.78 91 THR : 0.44 0.52 0.07 0.29 92 PHE : 0.37 0.93 0.06 0.78 93 TYR : 0.35 1.89 0.02 1.80 94 VAL : 0.39 0.70 0.05 0.46 95 ILE : 0.46 0.95 0.08 0.75 96 ILE : 0.55 0.77 0.07 0.44 97 TYR : 0.80 1.32 0.17 1.04 98 GLY : 1.40 1.70 0.62 1.06 99 HIS : 3.03 4.59 0.90 3.27 100 ASN : 5.15 5.77 0.83 2.29 101 MET : 7.53 8.61 0.95 2.38 102 CYS : 9.12 9.42 0.00 0.00