Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.67 23 13.8 0.65 3 5.7 0.23 10 226.5 26.89 2 9.07 26 14.8 0.65 1 6.8 0.27 9 226.5 26.61 3 9.08 21 14.2 0.65 0 6.6 0.20 11 245.4 27.29 4 9.25 28 14.4 0.65 2 7.1 0.24 13 234.6 27.90 5 9.29 28 15.1 0.66 2 6.4 0.22 10 230.5 27.03 6 9.40 24 15.5 0.65 2 7.3 0.22 12 238.4 26.36 7 9.43 24 15.1 0.66 1 6.6 0.23 16 241.7 26.11 8 9.57 27 14.3 0.66 4 7.2 0.32 13 236.8 26.73 9 9.63 27 15.5 0.65 3 6.0 0.26 17 237.5 27.19 10 9.91 30 15.7 0.66 2 7.8 0.23 14 254.9 26.84 11 9.95 29 15.8 0.68 4 6.6 0.26 9 242.2 27.60 12 9.96 31 15.7 0.65 3 6.9 0.23 12 269.6 28.17 13 10.03 29 15.2 0.66 3 7.4 0.27 13 250.6 26.69 14 10.03 28 15.0 0.70 3 8.8 0.46 14 220.7 27.67 15 10.21 29 15.8 0.66 2 7.7 0.29 19 285.8 30.27 16 10.35 30 16.4 0.65 3 8.1 0.31 14 256.2 28.34 17 10.43 33 16.3 0.66 5 8.6 0.36 15 250.6 27.73 18 10.52 34 17.4 0.66 3 7.3 0.25 15 258.0 26.37 19 10.60 32 15.9 0.65 1 7.3 0.24 14 283.1 28.38 20 10.61 34 17.4 0.65 2 7.6 0.44 17 266.5 26.82 Ave 9.80 28 15.5 0.66 2 7.2 0.28 13 247.8 27.35 +/- 0.55 3 0.9 0.01 1 0.8 0.07 3 17.7 0.94 Min 8.67 21 13.8 0.65 0 5.7 0.20 9 220.7 26.11 Max 10.61 34 17.4 0.70 5 8.8 0.46 19 285.8 30.27 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 HB VAL 7 - HN GLN 8 3.36 3 0.06 0.25 * ++ Upper HN GLN 8 - HB3 GLN 8 3.64 2 0.04 0.26 * + Upper HB3 PHE 9 - HN MET 10 3.89 2 0.07 0.21 + * Upper HA SER 15 - HN LYS+ 17 3.58 19 0.33 0.41 +++++++++++*+ ++++++ Upper HA GLU- 30 - HN TYR 31 3.21 20 0.32 0.42 +++++++++++++++++++* Upper HB2 LYS+ 55 - HN LYS+ 56 4.32 1 0.07 0.23 * Upper HN LYS+ 60 - HB2 LYS+ 60 3.45 3 0.05 0.30 + + * Upper HA VAL 65 - HN GLU- 68 3.42 1 0.12 0.41 * Upper HN PHE 36 - HB3 PHE 36 3.36 1 0.03 0.23 * Upper HB VAL 7 - HE ARG+ 90 5.22 4 0.13 0.31 + + * + Upper HA LEU 26 - HG LEU 26 3.30 2 0.04 0.35 + * Upper HA TRP 67 - HE3 TRP 67 3.73 1 0.05 0.23 * Upper HN LEU 82 - HG LEU 82 4.38 1 0.03 0.21 * Upper QG1 VAL 7 - HE ARG+ 90 5.23 1 0.05 0.26 * Upper HG2 PRO 37 - QE MET 54 4.08 8 0.17 0.39 + * + ++++ + Upper HA PHE 32 - QE MET 54 5.94 8 0.15 0.41 + + + +*++ + Upper HN LYS+ 55 - QG1 VAL 61 5.44 1 0.03 0.25 * Upper QD1 ILE 38 - HA ARG+ 90 5.13 2 0.13 0.22 + * Upper QG1 VAL 7 - HG3 ARG+ 88 8.25 1 0.04 0.21 * Upper HN VAL 7 - HN GLN 8 4.26 1 0.05 0.21 * Upper HN VAL 7 - HN TYR 86 4.04 3 0.05 0.42 + * + Upper HN GLN 8 - HN TYR 86 4.60 9 0.16 0.38 +++++ + +* + Upper HN PHE 9 - HN ILE 85 4.54 8 0.19 0.34 + +++ *+ + + Upper HN PHE 13 - HN ILE 14 4.45 1 0.16 0.20 * Upper HN ILE 14 - HN LYS+ 17 4.17 11 0.19 0.31 ++ +* + + +++ ++ Upper HN ILE 14 - HN SER 15 4.23 2 0.04 0.24 * + Upper HN GLU- 16 - HN SER 19 4.57 1 0.10 0.26 * Upper HA LYS+ 17 - HN LYS+ 20 4.17 5 0.13 0.38 + + + *+ Upper HA SER 18 - HN SER 21 3.95 1 0.01 0.25 * Upper HA SER 19 - HN SER 21 4.32 20 0.47 0.70 +++++++++++++*++++++ Upper HN SER 21 - HA GLU- 68 3.95 8 0.21 0.40 + + + + ++ * + Upper HB2 LYS+ 20 - HN SER 21 3.89 20 0.34 0.39 ++++++++++++++*+++++ Upper HB3 LYS+ 20 - HN SER 21 3.89 20 0.38 0.46 +++++*++++++++++++++ Upper HN LEU 22 - HA THR 64 4.38 20 0.40 0.50 +++++++++*++++++++++ Upper HN ILE 24 - HN PHE 62 4.35 6 0.13 0.27 + ++ + +* Upper HB3 PRO 35 - HN PHE 36 3.86 20 0.52 0.58 ++++++++++*+++++++++ Upper HN ILE 38 - HB ILE 38 3.24 10 0.17 0.35 +++ + + * + +++ Upper HB ILE 38 - HN THR 39 3.42 1 0.04 0.37 * Upper HN ASP- 44 - HN VAL 94 4.20 3 0.14 0.42 + + * Upper HN ARG+ 48 - HN SER 49 3.95 20 0.65 0.66 ++++++++++++*+++++++ Upper HN TRP 50 - HN THR 51 4.17 1 0.08 0.26 * Upper HN LYS+ 55 - HA THR 64 4.20 19 0.37 0.49 ++ +++*+++++++++++++ Upper HN LYS+ 56 - HN ARG+ 57 3.98 15 0.23 0.32 + ++* ++++++++ +++ Upper HB3 LYS+ 56 - HN ARG+ 57 3.92 2 0.08 0.34 + * Upper HN LYS+ 60 - HN VAL 61 4.10 17 0.25 0.34 + ++ ++ ++++++++*+++ Upper HA ARG+ 53 - HN THR 64 4.20 18 0.33 0.46 +++++++++++++ ++*++ Upper HA ASN 75 - HN LEU 76 3.30 20 0.35 0.36 +++++++++++++++++++* Upper HN ASN 75 - HN LEU 76 3.45 9 0.20 0.27 ++ + ++ + + * + Upper HN ASN 74 - HN LEU 76 4.29 1 0.11 0.24 * Upper HN ASN 75 - HB3 ASN 75 3.67 11 0.24 0.39 ++ +++ ++ * +++ Upper HN ILE 14 - HN ASP- 78 4.14 20 0.40 0.60 +++++++++*++++++++++ Upper HN TYR 81 - HA ILE 96 4.32 1 0.06 0.20 * Upper HN PHE 13 - HN TYR 81 4.38 15 0.23 0.37 + ++ ++ ++ ++++*+++ Upper HN TYR 86 - HN ASP- 87 4.29 2 0.11 0.28 * + Upper HN ASP- 89 - HN THR 91 3.92 20 0.52 0.68 ++++++++++*+++++++++ Upper HN ASP- 89 - HB3 ASP- 89 3.42 20 0.29 0.40 ++++++++++*+++++++++ Upper HN ASP- 89 - HN ARG+ 90 3.79 20 0.54 0.60 ++++++++++++*+++++++ Upper HN ARG+ 90 - HN THR 91 3.55 20 0.34 0.43 ++++++++++*+++++++++ Upper HB2 ASP- 89 - HN THR 91 4.07 20 0.37 0.42 ++++++++++++++++++*+ Upper HB3 ASP- 89 - HN THR 91 4.07 19 0.24 0.30 +*++++++++++++ +++++ Upper HG2 MET 54 - HN LEU 63 5.50 1 0.03 0.31 * Upper HB ILE 85 - HN TYR 93 4.72 1 0.06 0.35 * Upper HN PHE 13 - QD2 LEU 82 6.53 1 0.02 0.20 * Upper QG1 VAL 7 - HG2 ARG+ 88 8.25 2 0.05 0.28 * + Upper HB3 PRO 33 - HG2 PRO 37 5.67 6 0.16 0.26 + + + +* + Upper QB PRO 33 - HN ILE 38 5.92 8 0.18 0.55 + + + ++++ * Upper QB LEU 42 - HN TYR 93 6.38 1 0.03 0.23 * Upper QB GLU- 77 - HN LYS+ 80 5.23 1 0.09 0.23 * Upper QB PHE 92 - HN VAL 94 4.74 5 0.14 0.26 + + *+ + VdW O VAL 7 - HB3 TYR 86 2.20 3 0.06 0.26 * ++ VdW O PHE 13 - HA ASP- 78 2.20 1 0.11 0.21 * VdW C LYS+ 17 - HN SER 19 2.35 15 0.21 0.27 + +++++++++* ++ ++ VdW O LYS+ 17 - O SER 21 2.40 1 0.14 0.21 * VdW HN LYS+ 20 - HN SER 21 1.90 7 0.20 0.46 + + + +++* VdW O PRO 25 - N ASN 29 2.50 1 0.03 0.23 * VdW HA ASN 29 - HB3 PHE 32 2.00 1 0.02 0.23 * VdW O ASN 29 - HB3 PHE 32 2.20 1 0.01 0.20 * VdW O ASN 29 - HD2 PRO 33 2.20 1 0.03 0.35 * VdW CB PHE 32 - HD3 PRO 33 2.40 4 0.08 0.24 + + +* VdW HB3 PHE 32 - HD3 PRO 33 2.00 8 0.13 0.44 + + + ++++ * VdW HB3 PHE 32 - HD2 PRO 33 2.00 1 0.04 0.23 * VdW CD1 PHE 32 - HD2 PRO 33 2.35 1 0.04 0.21 * VdW HG12 ILE 38 - N THR 39 2.30 1 0.01 0.21 * VdW O ARG+ 53 - N THR 64 2.50 1 0.09 0.24 * VdW C TYR 86 - HD2 TYR 86 2.40 2 0.03 0.27 * + Angle PSI VAL 7 141.00 161.00 6 4.10 13.02 ++ * + + + Angle PHI GLN 8 224.00 260.00 4 3.21 7.32 + ++ * Angle PHI PHE 9 190.00 234.00 1 0.70 5.04 * Angle PHI ILE 14 232.00 270.00 15 6.23 10.79 +++++ + + +++++++ * Angle PHI LYS+ 17 250.00 290.00 17 5.86 7.91 * +++++++++++ +++ ++ Angle PSI LYS+ 17 320.00 0.00 1 3.19 5.33 * Angle PHI SER 21 200.00 268.00 3 3.15 5.53 + + * Angle PSI ILE 24 110.00 132.00 7 3.66 8.02 ++ +++* + Angle PHI GLY 27 283.00 303.00 1 1.05 7.45 * Angle PSI GLY 27 324.00 350.00 3 2.42 6.66 + +* Angle PHI PHE 28 272.00 306.00 7 3.57 12.05 + + + ++*+ Angle PSI ASN 29 314.00 336.00 2 2.19 6.55 *+ Angle PHI GLU- 30 281.00 305.00 2 1.10 5.67 + * Angle PHI TYR 31 253.00 291.00 7 3.31 9.03 + + +++* + Angle PSI PRO 33 137.00 161.00 16 8.90 13.79 +++ +++++++++ ++*+ Angle PHI ALA 34 211.00 263.00 14 9.90 15.67 +*+ +++ + +++ ++++ Angle PSI ALA 34 132.00 160.00 20 25.20 28.34 +++++++++++++++*++++ Angle PHI PHE 36 224.00 290.00 5 2.56 6.28 + + *+ + Angle PSI PHE 36 109.00 147.00 20 19.80 23.78 ++++++++++++++++++*+ Angle PHI THR 39 206.00 248.00 1 1.51 5.13 * Angle PSI VAL 40 140.00 162.00 3 2.95 6.36 * + + Angle PHI ASP- 41 218.00 250.00 3 2.57 6.64 * + + Angle PSI THR 51 115.00 135.00 1 0.52 5.39 * Angle PHI VAL 52 235.00 257.00 1 0.54 5.48 * Angle PHI LYS+ 55 208.00 238.00 8 4.82 7.40 +* ++ ++ + + Angle PSI PHE 62 133.00 161.00 1 1.04 5.90 * Angle PHI LEU 63 258.00 278.00 6 4.39 7.38 + * + + ++ Angle PSI VAL 65 123.00 143.00 1 1.85 5.19 * Angle PSI ASP- 73 321.00 341.00 11 5.38 10.81 ++ ++++ +++ *+ Angle PHI ASN 74 255.00 275.00 12 5.39 9.89 ++ ++++ +++ +*+ Angle PHI LEU 76 50.00 70.00 19 6.96 8.81 + ++++++++++++++++*+ Angle PSI LEU 76 7.00 49.00 2 1.92 7.55 + * Angle PHI GLU- 77 217.00 253.00 1 1.83 5.86 * Angle PHI ASP- 78 273.00 307.00 18 6.46 9.65 +++++++*++ ++ ++++++ Angle PSI ILE 85 116.00 136.00 1 1.25 8.03 * Angle PHI TYR 86 233.00 253.00 4 1.89 9.45 + + + * Angle PHI ARG+ 90 224.00 264.00 1 0.75 5.26 * Angle PSI ARG+ 90 109.00 147.00 20 27.04 30.27 ++++++++++++++*+++++ Angle PHI THR 91 224.00 256.00 1 1.07 9.25 * Angle PHI VAL 94 223.00 261.00 1 2.08 5.29 * 69 violated distance constraints. 16 violated van der Waals constraints. 40 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.86 +/- 0.13 A (0.62..1.08 A) Average heavy atom RMSD to mean : 1.51 +/- 0.13 A (1.27..1.73 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 0.61 0.87 1.56 0.67 0.74 0.71 1.60 0.74 1.62 0.75 0.97 0.79 1.61 1.45 1.53 1.51 1.20 1.15 1.45 0.78 2 1.52 0.81 1.58 0.70 0.61 0.65 1.67 0.80 1.64 0.77 0.99 0.70 1.70 1.55 1.53 1.50 1.18 1.10 1.47 0.80 3 2.00 2.08 1.38 0.77 0.91 0.87 1.39 0.92 1.43 0.64 0.78 0.59 1.43 1.34 1.27 1.34 1.00 0.89 1.33 0.61 4 2.30 2.44 2.01 1.66 1.60 1.59 0.67 1.53 0.81 1.49 1.49 1.41 0.97 0.66 0.66 0.62 1.59 1.79 0.75 0.95 5 1.79 1.84 1.91 2.40 0.85 0.74 1.70 0.77 1.76 0.77 0.93 0.73 1.74 1.59 1.59 1.61 1.28 0.91 1.57 0.86 6 1.76 1.54 1.99 2.46 2.02 0.58 1.72 0.79 1.65 0.92 1.12 0.94 1.70 1.54 1.55 1.54 1.14 0.99 1.53 0.85 7 1.55 1.63 2.14 2.53 1.91 1.70 1.63 0.76 1.55 0.77 0.93 0.81 1.63 1.56 1.54 1.50 0.97 0.95 1.47 0.76 8 2.47 2.48 2.24 1.60 2.54 2.66 2.64 1.64 0.74 1.50 1.50 1.44 0.75 0.82 0.76 0.79 1.53 1.84 0.85 1.00 9 1.64 1.79 1.94 2.41 1.92 1.78 1.69 2.55 1.61 0.67 0.86 0.79 1.59 1.52 1.62 1.58 1.07 1.06 1.49 0.80 10 2.41 2.47 2.41 1.95 2.59 2.50 2.47 2.06 2.49 1.46 1.41 1.40 0.99 0.96 0.85 0.75 1.31 1.82 0.77 0.98 11 1.89 1.84 1.67 2.15 1.94 2.04 1.87 2.33 1.64 2.22 0.58 0.47 1.48 1.44 1.49 1.45 0.80 1.05 1.38 0.65 12 1.79 2.06 1.84 2.13 2.13 2.06 1.99 2.49 1.84 2.10 1.60 0.68 1.52 1.52 1.49 1.38 0.85 1.03 1.42 0.74 13 1.97 1.88 1.54 2.22 2.00 2.05 2.01 2.27 1.75 2.43 1.51 1.71 1.54 1.40 1.40 1.35 0.96 1.04 1.32 0.62 14 2.27 2.49 2.26 1.73 2.45 2.56 2.50 1.64 2.50 2.05 2.35 2.36 2.41 1.02 1.07 1.12 1.51 1.86 0.98 1.08 15 2.30 2.43 2.32 1.63 2.47 2.44 2.55 1.94 2.51 2.00 2.32 2.37 2.43 1.93 0.72 0.77 1.60 1.80 0.77 0.95 16 2.45 2.44 2.06 1.61 2.51 2.43 2.62 1.99 2.65 1.91 2.27 2.36 2.43 1.90 1.73 0.57 1.57 1.66 0.79 0.93 17 2.23 2.34 2.29 1.67 2.55 2.40 2.35 1.98 2.45 1.80 2.12 2.11 2.34 2.05 1.77 1.75 1.52 1.75 0.72 0.91 18 2.20 2.37 2.22 2.57 2.60 2.16 2.08 2.80 2.26 2.11 2.05 1.76 2.24 2.57 2.63 2.54 2.46 1.21 1.52 0.90 19 2.00 2.09 1.86 2.53 1.95 2.05 2.05 2.74 1.97 2.79 2.16 2.11 2.15 2.64 2.72 2.50 2.77 2.45 1.79 1.06 20 2.35 2.45 2.36 1.88 2.52 2.58 2.46 2.09 2.37 1.61 2.20 2.21 2.38 1.95 1.98 1.88 1.86 2.41 2.80 0.90 mean 1.34 1.44 1.34 1.44 1.57 1.51 1.48 1.68 1.44 1.59 1.27 1.33 1.39 1.61 1.60 1.57 1.51 1.73 1.73 1.59 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.13 +/- 0.39 A (0.61..1.62 A) (heavy): 2.05 +/- 0.31 A (1.52..2.47 A) Structure 2 (bb ): 1.13 +/- 0.42 A (0.61..1.70 A) (heavy): 2.11 +/- 0.35 A (1.52..2.49 A) Structure 3 (bb ): 1.05 +/- 0.29 A (0.59..1.43 A) (heavy): 2.06 +/- 0.23 A (1.54..2.41 A) Structure 4 (bb ): 1.25 +/- 0.42 A (0.62..1.79 A) (heavy): 2.12 +/- 0.35 A (1.60..2.57 A) Structure 5 (bb ): 1.18 +/- 0.44 A (0.67..1.76 A) (heavy): 2.21 +/- 0.30 A (1.79..2.60 A) Structure 6 (bb ): 1.18 +/- 0.40 A (0.58..1.72 A) (heavy): 2.17 +/- 0.33 A (1.54..2.66 A) Structure 7 (bb ): 1.12 +/- 0.40 A (0.58..1.63 A) (heavy): 2.14 +/- 0.36 A (1.55..2.64 A) Structure 8 (bb ): 1.29 +/- 0.42 A (0.67..1.84 A) (heavy): 2.29 +/- 0.35 A (1.60..2.80 A) Structure 9 (bb ): 1.15 +/- 0.39 A (0.67..1.64 A) (heavy): 2.11 +/- 0.36 A (1.64..2.65 A) Structure 10 (bb ): 1.29 +/- 0.38 A (0.74..1.82 A) (heavy): 2.23 +/- 0.31 A (1.61..2.79 A) Structure 11 (bb ): 1.05 +/- 0.38 A (0.47..1.50 A) (heavy): 2.01 +/- 0.27 A (1.51..2.35 A) Structure 12 (bb ): 1.13 +/- 0.32 A (0.58..1.52 A) (heavy): 2.05 +/- 0.25 A (1.60..2.49 A) Structure 13 (bb ): 1.04 +/- 0.35 A (0.47..1.54 A) (heavy): 2.09 +/- 0.30 A (1.51..2.43 A) Structure 14 (bb ): 1.38 +/- 0.33 A (0.75..1.86 A) (heavy): 2.24 +/- 0.30 A (1.64..2.64 A) Structure 15 (bb ): 1.26 +/- 0.37 A (0.66..1.80 A) (heavy): 2.23 +/- 0.33 A (1.63..2.72 A) Structure 16 (bb ): 1.25 +/- 0.39 A (0.57..1.66 A) (heavy): 2.21 +/- 0.34 A (1.61..2.65 A) Structure 17 (bb ): 1.23 +/- 0.39 A (0.57..1.75 A) (heavy): 2.17 +/- 0.31 A (1.67..2.77 A) Structure 18 (bb ): 1.25 +/- 0.27 A (0.80..1.60 A) (heavy): 2.34 +/- 0.25 A (1.76..2.80 A) Structure 19 (bb ): 1.35 +/- 0.39 A (0.89..1.86 A) (heavy): 2.33 +/- 0.34 A (1.86..2.80 A) Structure 20 (bb ): 1.23 +/- 0.35 A (0.72..1.79 A) (heavy): 2.23 +/- 0.30 A (1.61..2.80 A) Mean structure (bb ): 0.86 +/- 0.13 A (0.61..1.08 A) (heavy): 1.51 +/- 0.13 A (1.27..1.73 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 7.37 7.57 0.00 0.00 2 ALA : 6.91 7.08 0.86 1.38 3 ASP- : 6.20 6.79 0.77 2.32 4 THR : 5.29 6.02 1.09 2.10 5 GLY : 3.39 3.40 0.73 0.96 6 GLU- : 1.70 2.18 0.58 1.54 7 VAL : 1.08 1.22 0.11 0.36 8 GLN : 0.77 1.32 0.08 1.04 9 PHE : 0.70 1.75 0.14 1.45 10 MET : 0.68 1.35 0.06 1.13 11 LYS+ : 0.58 1.14 0.04 1.01 12 PRO : 0.53 0.62 0.04 0.05 13 PHE : 0.51 1.33 0.09 1.10 14 ILE : 0.45 0.77 0.11 0.46 15 SER : 0.40 0.71 0.05 0.45 16 GLU- : 0.44 1.14 0.03 0.88 17 LYS+ : 0.43 1.45 0.03 1.19 18 SER : 0.32 0.68 0.03 0.54 19 SER : 0.32 0.57 0.03 0.34 20 LYS+ : 0.34 0.76 0.02 0.67 21 SER : 0.35 0.39 0.03 0.12 22 LEU : 0.42 0.88 0.10 0.77 23 GLU- : 0.45 1.17 0.09 0.96 24 ILE : 0.50 0.79 0.12 0.54 25 PRO : 0.84 0.90 0.07 0.11 26 LEU : 1.29 1.73 0.07 0.82 27 GLY : 1.37 1.34 0.07 0.08 28 PHE : 0.83 2.19 0.11 1.76 29 ASN : 1.15 1.72 0.14 0.73 30 GLU- : 1.41 2.31 0.16 0.91 31 TYR : 0.79 1.61 0.18 1.59 32 PHE : 1.12 2.29 0.48 1.28 33 PRO : 1.04 1.31 0.25 0.59 34 ALA : 2.04 2.15 0.25 0.34 35 PRO : 3.31 3.74 0.37 0.56 36 PHE : 2.19 3.09 0.24 1.55 37 PRO : 0.94 1.29 0.24 0.35 38 ILE : 1.54 1.78 0.30 0.67 39 THR : 1.44 1.66 0.12 0.43 40 VAL : 1.01 1.22 0.05 0.58 41 ASP- : 0.64 1.10 0.11 0.74 42 LEU : 0.49 0.78 0.10 0.50 43 LEU : 0.46 0.89 0.10 0.81 44 ASP- : 0.50 1.02 0.10 1.00 45 TYR : 0.74 2.43 0.13 2.59 46 SER : 0.81 1.06 0.27 0.56 47 GLY : 0.79 0.81 0.19 0.21 48 ARG+ : 0.68 1.60 0.08 1.23 49 SER : 0.56 0.65 0.10 0.22 50 TRP : 0.45 0.60 0.09 0.80 51 THR : 0.42 0.86 0.09 0.72 52 VAL : 0.36 0.79 0.09 0.57 53 ARG+ : 0.43 1.48 0.10 1.16 54 MET : 0.55 0.91 0.14 0.92 55 LYS+ : 0.45 1.12 0.07 0.96 56 LYS+ : 0.39 0.85 0.04 0.55 57 ARG+ : 0.56 1.38 0.09 1.19 58 GLY : 0.74 0.74 0.05 0.08 59 GLU- : 0.70 1.47 0.03 1.17 60 LYS+ : 0.53 1.45 0.09 1.31 61 VAL : 0.44 0.68 0.07 0.43 62 PHE : 0.37 1.07 0.03 1.00 63 LEU : 0.41 0.78 0.05 0.65 64 THR : 0.41 0.80 0.11 0.68 65 VAL : 0.35 0.88 0.03 0.76 66 GLY : 0.42 0.42 0.04 0.06 67 TRP : 0.41 0.52 0.02 0.41 68 GLU- : 0.39 0.82 0.04 0.71 69 ASN : 0.35 0.65 0.04 0.49 70 PHE : 0.36 1.88 0.04 1.81 71 VAL : 0.38 0.55 0.03 0.32 72 LYS+ : 0.46 1.59 0.02 1.45 73 ASP- : 0.53 0.95 0.02 0.75 74 ASN : 0.57 0.95 0.02 0.66 75 ASN : 0.49 1.03 0.02 0.84 76 LEU : 0.44 0.83 0.02 0.66 77 GLU- : 0.42 1.18 0.04 1.06 78 ASP- : 0.46 1.15 0.04 0.99 79 GLY : 0.59 0.62 0.06 0.09 80 LYS+ : 0.55 1.21 0.05 1.01 81 TYR : 0.56 1.52 0.12 1.46 82 LEU : 0.60 1.07 0.09 1.06 83 GLN : 0.53 1.22 0.09 1.12 84 PHE : 0.60 1.85 0.09 1.61 85 ILE : 0.61 0.97 0.10 0.53 86 TYR : 0.90 3.43 0.21 2.78 87 ASP- : 0.88 1.51 0.34 1.25 88 ARG+ : 0.82 1.71 0.26 1.33 89 ASP- : 0.71 0.96 0.07 0.56 90 ARG+ : 0.72 1.31 0.04 0.99 91 THR : 0.56 0.66 0.07 0.21 92 PHE : 0.45 1.24 0.07 1.16 93 TYR : 0.38 1.84 0.04 1.72 94 VAL : 0.48 0.72 0.07 0.38 95 ILE : 0.54 1.08 0.09 0.93 96 ILE : 0.62 0.84 0.07 0.47 97 TYR : 0.82 1.34 0.11 1.03 98 GLY : 1.15 1.32 0.27 0.66 99 HIS : 1.34 2.19 0.35 1.41 100 ASN : 1.39 1.93 0.47 1.53 101 MET : 2.75 3.96 1.02 3.56 102 CYS : 4.09 4.68 0.00 0.00