Structural statistics: str target upper limits van der Waals function # sum max # sum max 1 2.64 15 9.9 0.41 2 5.9 0.27 2 2.81 12 9.5 0.60 2 4.8 0.31 3 2.89 14 10.0 0.44 2 6.2 0.30 4 3.22 16 10.4 0.50 2 6.7 0.31 5 3.53 20 12.5 0.47 2 6.0 0.25 6 3.59 22 12.7 0.43 3 6.6 0.24 7 3.64 17 12.4 0.51 3 6.6 0.27 8 3.81 22 12.8 0.60 2 6.8 0.30 9 3.82 19 12.8 0.49 2 6.0 0.34 10 3.99 27 13.3 0.45 1 7.9 0.23 11 4.01 18 12.4 0.46 4 7.6 0.30 12 4.01 17 11.8 0.69 3 7.5 0.28 13 4.03 19 12.7 0.60 3 7.4 0.23 14 4.41 29 15.0 0.48 1 6.4 0.27 15 4.44 21 13.3 0.44 6 9.8 0.29 16 4.75 24 14.0 0.72 3 8.3 0.25 17 4.76 23 13.5 0.74 2 10.5 0.30 18 4.92 31 14.5 0.75 4 8.6 0.29 19 5.13 22 13.9 0.88 2 9.5 0.22 20 5.13 28 15.3 0.72 3 8.5 0.27 Ave 3.98 21 12.6 0.57 3 7.4 0.27 +/- 0.73 5 1.6 0.13 1 1.4 0.03 Min 2.64 12 9.5 0.41 1 4.8 0.22 Max 5.13 31 15.3 0.88 6 10.5 0.34 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 # mean max. 1 5 10 15 20 Upper HA VAL 7 - HN GLN 8 2.90 12 0.26 0.48 +++ + +++ ++ * ++ Upper HB VAL 7 - HN GLN 8 3.36 10 0.21 0.52 + + + ++ ++ ++* Upper HA GLN 8 - HN PHE 9 3.30 2 0.03 0.33 *+ Upper HN GLN 8 - HB3 GLN 8 3.64 1 0.03 0.26 * Upper HA PHE 9 - HN MET 10 3.39 2 0.02 0.25 *+ Upper HB3 PHE 9 - HN MET 10 3.67 1 0.01 0.22 * Upper HB ILE 14 - HN LYS+ 17 4.29 1 0.02 0.27 * Upper HA GLU- 23 - HN ILE 24 3.42 1 0.01 0.22 * Upper HA ASP- 41 - HN LEU 42 3.17 2 0.04 0.45 * + Upper HB3 LEU 43 - HN ASP- 44 3.70 2 0.07 0.23 + * Upper HA ARG+ 48 - HN SER 49 2.90 6 0.16 0.26 + + *+ ++ Upper HB3 TYR 86 - HN ASP- 87 4.20 3 0.04 0.26 + +* Upper HN ASP- 41 - HA THR 91 3.67 1 0.02 0.29 * Upper HA THR 51 - HN VAL 52 3.24 1 0.02 0.37 * Upper HB VAL 52 - HN ARG+ 53 3.48 3 0.06 0.33 + * + Upper HB2 LYS+ 55 - HN LYS+ 56 4.32 1 0.03 0.34 * Upper HA LYS+ 56 - HN ARG+ 57 3.08 1 0.03 0.23 * Upper HN LYS+ 56 - HB2 LYS+ 56 3.61 2 0.05 0.30 * + Upper HB2 LYS+ 56 - HN ARG+ 57 3.86 6 0.11 0.32 ++ + + * + Upper HN LYS+ 56 - HB3 LYS+ 56 3.61 2 0.09 0.34 + * Upper HN LYS+ 60 - HB2 LYS+ 60 3.27 1 0.04 0.27 * Upper HN VAL 61 - HB VAL 61 3.73 1 0.03 0.21 * Upper HA GLU- 23 - HA PHE 62 3.79 1 0.03 0.50 * Upper HA VAL 65 - HN GLU- 68 3.42 2 0.11 0.46 + * Upper HA2 GLY 66 - HN GLU- 68 4.04 1 0.10 0.69 * Upper HA ASP- 73 - HN ASN 75 4.04 3 0.11 0.34 * + + Upper HB2 ASN 75 - HN LEU 76 3.45 3 0.13 0.28 + + * Upper HB2 LEU 76 - HN GLU- 77 4.23 3 0.05 0.24 ++ * Upper HB2 TYR 93 - HN VAL 94 4.45 3 0.10 0.27 +* + Upper HA ILE 95 - HN ILE 96 3.14 1 0.02 0.36 * Upper HN ILE 96 - HB ILE 96 3.17 1 0.02 0.33 * Upper HG LEU 42 - HN VAL 94 5.50 1 0.02 0.41 * Upper HG2 ARG+ 48 - HN SER 49 4.97 1 0.01 0.23 * Upper HA TRP 67 - HE3 TRP 67 3.73 1 0.05 0.28 * Upper HG LEU 76 - HN GLU- 77 5.50 1 0.02 0.21 * Upper HN LEU 82 - HG LEU 82 4.38 1 0.02 0.23 * Upper HB2 PHE 84 - QD PHE 92 7.62 1 0.02 0.22 * Upper HB ILE 85 - HB3 TYR 93 4.91 1 0.03 0.23 * Upper QB ALA 34 - HN PHE 36 5.35 3 0.04 0.29 + * + Upper HN ARG+ 53 - QG2 THR 64 5.47 1 0.03 0.37 * Upper HE3 TRP 67 - QD1 LEU 82 5.69 1 0.01 0.26 * Upper HG LEU 43 - QG2 THR 91 4.82 1 0.02 0.34 * Upper HN VAL 7 - HN GLN 8 4.04 3 0.06 0.32 ++ * Upper HN VAL 7 - HN TYR 86 3.83 3 0.11 0.48 + * + Upper HN PHE 9 - HN PHE 84 3.92 5 0.09 0.37 * + + + + Upper HN PHE 9 - HA ILE 85 4.35 7 0.21 0.75 + ++ ++* + Upper HN LEU 43 - HN PHE 92 3.92 1 0.08 0.88 * Upper HN PHE 13 - HA TYR 81 4.04 1 0.03 0.31 * Upper HN PHE 13 - HN ILE 14 4.20 9 0.18 0.41 + +++ + ++ +* Upper HN ILE 14 - HN LYS+ 17 3.95 5 0.14 0.43 + + * + + Upper HN SER 15 - HN SER 18 4.48 1 0.05 0.21 * Upper HN ILE 14 - HN SER 15 4.01 5 0.11 0.40 + + + + * Upper HA ILE 14 - HN SER 15 3.14 5 0.14 0.44 ++ * ++ Upper HN GLU- 16 - HN SER 19 4.32 7 0.15 0.36 ++ + + + + * Upper HA LYS+ 17 - HN SER 19 3.42 1 0.16 0.21 * Upper HA LYS+ 17 - HN LYS+ 20 3.92 3 0.13 0.23 ++* Upper HA SER 18 - HN SER 21 3.73 1 0.09 0.23 * Upper HA SER 19 - HN SER 21 4.07 8 0.16 0.24 ++ + ++ *++ Upper HN SER 21 - HA GLU- 68 3.73 7 0.19 0.43 + +++ * ++ Upper HB3 LYS+ 20 - HN SER 21 3.67 1 0.02 0.29 * Upper HN LEU 22 - HA THR 64 4.14 6 0.17 0.48 + + + +* + Upper HN GLU- 23 - HB2 GLU- 23 3.45 2 0.02 0.22 + * Upper HN ILE 24 - HN PHE 62 4.10 3 0.13 0.34 * + + Upper HA PRO 35 - HN PHE 36 3.24 15 0.17 0.24 + ++ ++ ++++ +*++++ Upper HA THR 39 - HN VAL 40 3.33 10 0.15 0.27 *+ +++ + + +++ Upper HN LEU 43 - HN ASP- 44 4.20 2 0.07 0.47 * + Upper HB2 LEU 42 - HN LEU 43 4.07 1 0.02 0.20 * Upper HA LEU 43 - HN ASP- 44 3.14 1 0.03 0.49 * Upper HN ARG+ 48 - HN SER 49 3.73 20 0.40 0.60 ++++++++++++*+++++++ Upper HN TRP 50 - HN THR 51 3.95 1 0.04 0.27 * Upper HB3 TRP 50 - HN THR 51 4.07 1 0.02 0.23 * Upper HN LYS+ 55 - HA THR 64 3.98 11 0.21 0.44 + ++ + +++* + + + Upper HN LYS+ 56 - HN ARG+ 57 3.76 14 0.27 0.60 +*+ ++ ++ +++++++ Upper HN ARG+ 57 - HN LYS+ 60 4.20 1 0.04 0.22 * Upper HB3 LYS+ 56 - HN ARG+ 57 3.86 7 0.11 0.24 + + + ++ +* Upper HB2 LYS+ 60 - HN VAL 61 4.01 3 0.06 0.60 +* + Upper HB3 LYS+ 60 - HN VAL 61 4.01 3 0.04 0.25 * + + Upper HA1 GLY 58 - HN LYS+ 60 4.14 2 0.09 0.25 * + Upper HN LYS+ 60 - HB3 LYS+ 60 3.27 3 0.04 0.28 + * + Upper HN LYS+ 60 - HN VAL 61 3.86 6 0.08 0.35 + ++ + * + Upper HB THR 64 - HN VAL 65 4.14 2 0.03 0.36 * + Upper HA GLU- 23 - HN LEU 63 4.20 1 0.02 0.21 * Upper HA ARG+ 53 - HN THR 64 3.95 17 0.30 0.52 ++++++ *+++++++ ++ + Upper HN TRP 67 - HB2 TRP 67 3.61 1 0.03 0.39 * Upper HA ASN 75 - HN LEU 76 3.30 20 0.32 0.34 +++++++++*++++++++++ Upper HN LEU 76 - HN GLU- 77 3.95 9 0.16 0.47 + + +*+ +++ + Upper HN ASN 74 - HN LEU 76 4.04 2 0.09 0.32 + * Upper HN ASN 75 - HB3 ASN 75 3.55 20 0.31 0.41 +++++++++++++++*++++ Upper HN LEU 76 - HB3 LEU 76 3.76 1 0.02 0.21 * Upper HB3 LEU 76 - HN GLU- 77 4.23 6 0.09 0.23 +++ * + + Upper HA LEU 76 - HN GLU- 77 3.21 3 0.06 0.38 + + * Upper HN ILE 14 - HN ASP- 78 3.92 6 0.13 0.31 + + + + + * Upper HA ASP- 78 - HN LYS+ 80 3.92 2 0.05 0.34 + * Upper HA LYS+ 80 - HN TYR 81 3.14 2 0.05 0.45 *+ Upper HN TYR 81 - HA ILE 96 4.10 1 0.04 0.26 * Upper HN LEU 82 - HN GLN 83 4.20 2 0.09 0.34 + * Upper HN PHE 13 - HN TYR 81 4.14 4 0.12 0.23 + +* + Upper HB2 LEU 82 - HN GLN 83 4.23 1 0.04 0.24 * Upper HA MET 10 - HN PHE 84 3.92 1 0.02 0.23 * Upper HN ILE 85 - HB ILE 85 3.36 1 0.01 0.23 * Upper HN THR 91 - HB THR 91 3.45 1 0.02 0.39 * Upper HA GLN 8 - HN TYR 86 3.95 4 0.08 0.34 *++ + Upper HN TYR 86 - HN ASP- 87 4.04 8 0.15 0.45 *+++ + ++ + Upper HN ASP- 89 - HN THR 91 3.70 2 0.05 0.62 * + Upper HB3 ASP- 89 - HN THR 91 3.83 1 0.01 0.27 * Upper HN VAL 94 - HB VAL 94 3.33 1 0.04 0.22 * Upper HN VAL 94 - HN ILE 95 4.32 2 0.08 0.30 +* Upper HB3 GLN 8 - HE22 GLN 8 4.57 1 0.02 0.32 * Upper HN TRP 67 - HE3 TRP 67 5.50 1 0.02 0.23 * Upper HG2 MET 54 - HN LEU 63 5.07 1 0.02 0.23 * Upper HB ILE 85 - HN TYR 93 4.35 1 0.03 0.25 * Upper HN PHE 13 - QD2 LEU 82 6.50 1 0.03 0.23 * Upper HN LYS+ 55 - QG2 VAL 61 5.44 1 0.07 0.24 * Upper QG1 VAL 52 - HN TRP 67 5.66 1 0.01 0.21 * Upper HN ASN 74 - QD1 ILE 96 6.09 1 0.03 0.22 * Upper HN TYR 81 - QG2 ILE 96 6.03 1 0.01 0.22 * Upper HB3 PHE 84 - QD PHE 92 7.62 2 0.03 0.23 * + Upper QE PHE 9 - HN PHE 84 7.22 1 0.02 0.22 * Upper HN SER 21 - QB LEU 63 5.79 1 0.04 0.22 * Upper HN LEU 22 - QB TRP 67 6.38 1 0.02 0.45 * Upper QB LYS+ 55 - HN LYS+ 56 3.69 1 0.02 0.36 * Upper QB GLU- 77 - HN LYS+ 80 4.98 1 0.05 0.24 * Upper QB PHE 92 - HN VAL 94 4.55 1 0.05 0.51 * VdW O GLU- 6 - O VAL 7 2.40 1 0.01 0.28 * VdW HB3 GLN 8 - HN PHE 9 1.95 1 0.03 0.25 * VdW O GLN 8 - HB2 PHE 9 2.20 1 0.01 0.21 * VdW HN PHE 9 - HA PHE 84 1.95 1 0.05 0.23 * VdW C PHE 9 - HA PHE 84 2.40 1 0.02 0.22 * VdW O PRO 12 - C PHE 13 2.60 1 0.03 0.27 * VdW HN ILE 14 - HN SER 15 1.90 5 0.08 0.28 ++ + * + VdW HN LYS+ 20 - HN SER 21 1.90 16 0.22 0.34 +++ ++++*++ ++++++ VdW O ASP- 41 - C LEU 42 2.60 1 0.01 0.22 * VdW O PHE 62 - C LEU 63 2.60 1 0.08 0.24 * VdW O VAL 65 - C GLY 66 2.60 1 0.02 0.24 * VdW O GLY 66 - CB TRP 67 2.60 1 0.01 0.22 * VdW O GLY 66 - HB3 TRP 67 2.20 1 0.02 0.30 * VdW O ASN 75 - C LEU 76 2.60 11 0.17 0.31 +++*+ ++ + + + + VdW HN LEU 76 - HG LEU 76 1.95 1 0.01 0.23 * VdW N LEU 76 - HD13 LEU 76 2.30 1 0.01 0.24 * VdW HB2 LEU 76 - HN GLU- 77 1.95 1 0.02 0.20 * VdW O GLY 79 - C LYS+ 80 2.60 1 0.01 0.29 * VdW O GLY 79 - N TYR 81 2.50 1 0.01 0.23 * VdW O LYS+ 80 - C TYR 81 2.60 1 0.01 0.21 * VdW O PHE 84 - C ILE 85 2.60 1 0.01 0.24 * VdW HD2 ARG+ 90 - HH22 ARG+ 90 1.95 1 0.01 0.23 * VdW HB3 PHE 92 - HN TYR 93 1.95 1 0.01 0.21 * 123 violated distance constraints. 23 violated van der Waals constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 1.45 +/- 0.22 A (1.10..1.78 A) Average heavy atom RMSD to mean : 2.21 +/- 0.25 A (1.78..2.71 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 1.77 2.17 1.84 2.10 2.19 2.12 2.25 1.70 1.58 1.84 2.28 1.84 1.90 2.24 2.06 1.55 1.58 1.92 1.69 1.20 2 2.54 1.55 1.99 2.00 2.05 2.00 2.03 1.52 1.83 1.37 1.84 1.75 1.85 2.07 1.81 2.02 1.85 2.22 1.93 1.10 3 3.05 2.48 2.04 2.14 2.54 2.06 2.27 1.86 2.12 1.49 2.31 2.05 2.19 2.50 1.90 2.48 1.92 2.49 2.25 1.49 4 2.79 3.14 3.21 1.71 2.48 2.16 2.52 1.82 1.59 1.69 2.38 1.84 2.44 2.68 1.81 1.96 1.51 2.28 1.69 1.36 5 3.03 2.86 2.98 2.96 2.68 2.22 2.66 1.82 2.02 1.83 2.59 2.06 2.61 2.72 2.02 2.35 1.91 2.19 2.10 1.59 6 3.30 3.22 3.62 3.48 3.80 2.64 2.09 2.47 1.96 2.38 2.08 2.22 2.66 1.65 2.36 2.12 2.14 2.77 2.10 1.72 7 2.97 2.92 2.99 3.38 3.26 3.65 2.39 2.12 1.90 1.94 2.68 2.11 2.48 2.65 1.92 2.44 2.10 2.20 2.14 1.62 8 3.30 3.30 3.33 3.75 3.67 3.30 3.54 2.16 2.37 2.11 1.70 2.12 2.53 2.15 2.16 2.63 2.42 2.38 2.47 1.69 9 2.81 2.65 2.97 3.04 2.65 3.79 3.28 3.32 2.13 1.51 2.01 1.64 1.93 2.61 2.06 2.30 1.98 1.89 1.96 1.28 10 2.37 2.87 3.07 2.69 3.05 3.11 3.07 3.55 3.19 1.88 2.51 2.08 2.37 2.19 1.80 1.71 1.32 2.39 1.41 1.26 11 2.84 2.43 2.57 2.89 2.69 3.54 3.02 3.25 2.41 2.89 1.99 1.67 1.97 2.44 1.76 2.16 1.71 2.04 1.97 1.14 12 3.36 2.83 3.40 3.63 3.54 3.48 3.61 2.79 2.98 3.66 3.05 1.82 2.17 2.05 2.38 2.42 2.35 2.35 2.38 1.62 13 2.96 2.78 3.06 3.13 3.20 3.54 3.15 3.37 2.78 3.28 2.64 2.96 2.00 2.30 2.06 2.02 1.87 2.15 1.90 1.27 14 2.52 2.59 3.06 3.24 3.40 3.62 3.23 3.48 2.79 3.12 2.66 3.15 2.88 2.39 2.61 2.43 2.29 2.15 2.26 1.69 15 3.30 3.26 3.78 4.07 4.03 2.88 3.65 3.26 3.84 3.53 3.60 3.23 3.74 3.45 2.50 2.19 2.22 2.69 2.33 1.78 16 3.22 2.90 2.95 3.20 3.23 3.49 3.20 3.38 3.27 3.05 3.08 3.56 3.28 3.58 3.88 2.03 1.68 2.42 1.76 1.40 17 2.50 2.98 3.29 2.97 3.38 3.20 3.39 3.77 3.35 2.65 3.19 3.61 3.15 3.25 3.48 3.05 1.43 2.44 1.51 1.49 18 2.83 3.13 3.03 2.81 3.31 3.50 3.23 3.91 3.35 2.64 3.23 3.83 3.46 3.46 3.67 2.89 2.55 2.37 1.34 1.18 19 3.06 3.22 3.60 3.50 3.18 3.81 3.11 3.62 2.84 3.42 2.89 3.45 3.16 2.97 3.88 3.78 3.52 3.80 2.47 1.72 20 2.74 3.14 3.28 2.91 3.17 3.34 3.29 3.73 3.26 2.40 3.20 3.67 3.38 3.37 3.62 3.05 2.63 2.50 3.82 1.31 mean 1.80 1.78 2.13 2.21 2.26 2.54 2.28 2.54 2.05 1.98 1.85 2.42 2.14 2.14 2.71 2.29 2.15 2.25 2.48 2.20 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.93 +/- 0.25 A (1.55..2.28 A) (heavy): 2.92 +/- 0.30 A (2.37..3.36 A) Structure 2 (bb ): 1.87 +/- 0.21 A (1.37..2.22 A) (heavy): 2.91 +/- 0.28 A (2.43..3.30 A) Structure 3 (bb ): 2.12 +/- 0.29 A (1.49..2.54 A) (heavy): 3.14 +/- 0.33 A (2.48..3.78 A) Structure 4 (bb ): 2.02 +/- 0.35 A (1.51..2.68 A) (heavy): 3.20 +/- 0.36 A (2.69..4.07 A) Structure 5 (bb ): 2.20 +/- 0.32 A (1.71..2.72 A) (heavy): 3.23 +/- 0.36 A (2.65..4.03 A) Structure 6 (bb ): 2.29 +/- 0.29 A (1.65..2.77 A) (heavy): 3.46 +/- 0.25 A (2.88..3.81 A) Structure 7 (bb ): 2.23 +/- 0.25 A (1.90..2.68 A) (heavy): 3.26 +/- 0.23 A (2.92..3.65 A) Structure 8 (bb ): 2.28 +/- 0.24 A (1.70..2.66 A) (heavy): 3.45 +/- 0.26 A (2.79..3.91 A) Structure 9 (bb ): 1.97 +/- 0.29 A (1.51..2.61 A) (heavy): 3.08 +/- 0.38 A (2.41..3.84 A) Structure 10 (bb ): 1.95 +/- 0.34 A (1.32..2.51 A) (heavy): 3.03 +/- 0.37 A (2.37..3.66 A) Structure 11 (bb ): 1.88 +/- 0.28 A (1.37..2.44 A) (heavy): 2.95 +/- 0.34 A (2.41..3.60 A) Structure 12 (bb ): 2.23 +/- 0.27 A (1.70..2.68 A) (heavy): 3.36 +/- 0.31 A (2.79..3.83 A) Structure 13 (bb ): 1.97 +/- 0.18 A (1.64..2.30 A) (heavy): 3.15 +/- 0.28 A (2.64..3.74 A) Structure 14 (bb ): 2.28 +/- 0.26 A (1.85..2.66 A) (heavy): 3.15 +/- 0.34 A (2.52..3.62 A) Structure 15 (bb ): 2.35 +/- 0.27 A (1.65..2.72 A) (heavy): 3.59 +/- 0.31 A (2.88..4.07 A) Structure 16 (bb ): 2.06 +/- 0.28 A (1.68..2.61 A) (heavy): 3.27 +/- 0.28 A (2.89..3.88 A) Structure 17 (bb ): 2.12 +/- 0.35 A (1.43..2.63 A) (heavy): 3.15 +/- 0.36 A (2.50..3.77 A) Structure 18 (bb ): 1.89 +/- 0.36 A (1.32..2.42 A) (heavy): 3.22 +/- 0.43 A (2.50..3.91 A) Structure 19 (bb ): 2.31 +/- 0.23 A (1.89..2.77 A) (heavy): 3.40 +/- 0.34 A (2.84..3.88 A) Structure 20 (bb ): 1.98 +/- 0.35 A (1.34..2.47 A) (heavy): 3.18 +/- 0.40 A (2.40..3.82 A) Mean structure (bb ): 1.45 +/- 0.22 A (1.10..1.78 A) (heavy): 2.21 +/- 0.25 A (1.78..2.71 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 10.13 10.55 0.00 0.00 2 ALA : 9.24 9.28 0.71 1.22 3 ASP- : 7.72 7.94 1.00 2.80 4 THR : 6.65 7.25 1.36 2.60 5 GLY : 5.25 5.19 0.82 1.06 6 GLU- : 3.56 4.09 0.53 1.68 7 VAL : 2.26 2.40 0.57 1.19 8 GLN : 2.17 3.01 0.43 1.52 9 PHE : 1.75 2.79 0.34 2.09 10 MET : 1.65 2.05 0.32 1.18 11 LYS+ : 1.64 2.28 0.31 1.34 12 PRO : 1.49 1.86 0.28 0.55 13 PHE : 1.16 3.35 0.44 2.69 14 ILE : 1.08 1.52 0.38 1.02 15 SER : 0.96 1.26 0.30 0.57 16 GLU- : 0.99 1.65 0.12 0.94 17 LYS+ : 0.87 1.43 0.08 0.91 18 SER : 0.80 1.04 0.06 0.53 19 SER : 0.72 0.93 0.07 0.54 20 LYS+ : 0.69 0.97 0.09 0.64 21 SER : 0.71 0.88 0.08 0.48 22 LEU : 0.86 1.44 0.24 0.98 23 GLU- : 0.99 1.78 0.21 1.12 24 ILE : 0.92 1.08 0.10 0.50 25 PRO : 1.22 1.33 0.19 0.35 26 LEU : 1.39 1.82 0.16 1.01 27 GLY : 1.72 1.74 0.16 0.19 28 PHE : 1.52 2.23 0.21 1.20 29 ASN : 1.45 1.85 0.38 1.26 30 GLU- : 1.77 2.65 0.40 1.43 31 TYR : 1.70 2.70 0.37 1.84 32 PHE : 1.33 1.73 0.26 1.27 33 PRO : 1.18 1.29 0.26 0.47 34 ALA : 1.43 1.61 0.28 0.40 35 PRO : 1.84 2.01 0.29 0.63 36 PHE : 1.61 2.37 0.28 1.59 37 PRO : 1.25 1.33 0.19 0.31 38 ILE : 1.36 1.66 0.22 0.48 39 THR : 1.29 1.77 0.46 0.95 40 VAL : 0.83 1.26 0.27 0.79 41 ASP- : 0.85 1.53 0.30 1.18 42 LEU : 0.78 1.06 0.24 0.81 43 LEU : 1.05 1.64 0.49 1.35 44 ASP- : 1.52 2.71 0.54 1.79 45 TYR : 1.86 2.74 0.38 2.43 46 SER : 1.75 2.06 0.32 0.71 47 GLY : 1.78 1.80 0.29 0.47 48 ARG+ : 1.34 2.38 0.18 1.85 49 SER : 0.83 0.95 0.21 0.42 50 TRP : 0.81 1.02 0.29 0.81 51 THR : 0.93 1.33 0.43 0.92 52 VAL : 0.84 1.24 0.30 0.83 53 ARG+ : 0.92 1.83 0.33 1.51 54 MET : 0.94 1.14 0.30 1.09 55 LYS+ : 0.93 1.62 0.35 1.33 56 LYS+ : 1.10 1.60 0.38 1.46 57 ARG+ : 1.59 3.08 0.42 2.11 58 GLY : 1.93 2.09 0.47 0.92 59 GLU- : 1.98 2.99 0.37 1.36 60 LYS+ : 1.50 2.71 0.54 1.95 61 VAL : 0.99 1.30 0.34 0.82 62 PHE : 0.85 1.68 0.15 1.82 63 LEU : 0.83 1.18 0.10 0.70 64 THR : 0.77 1.11 0.19 0.74 65 VAL : 0.94 1.44 0.30 1.01 66 GLY : 1.19 1.31 0.33 0.57 67 TRP : 0.79 0.90 0.16 0.88 68 GLU- : 0.58 1.20 0.09 1.07 69 ASN : 0.54 0.84 0.07 0.51 70 PHE : 0.73 2.13 0.06 1.85 71 VAL : 0.71 0.79 0.06 0.15 72 LYS+ : 0.71 1.32 0.07 1.10 73 ASP- : 0.83 1.27 0.12 0.82 74 ASN : 1.06 1.59 0.14 0.72 75 ASN : 1.12 1.59 0.13 0.62 76 LEU : 1.23 1.54 0.26 1.06 77 GLU- : 1.17 2.09 0.38 1.64 78 ASP- : 1.07 1.74 0.39 1.26 79 GLY : 1.80 1.88 0.43 0.48 80 LYS+ : 1.62 2.63 0.48 1.97 81 TYR : 1.24 2.69 0.46 2.21 82 LEU : 1.03 1.37 0.32 1.07 83 GLN : 1.09 1.66 0.26 1.18 84 PHE : 1.74 3.69 0.38 2.34 85 ILE : 1.56 1.86 0.45 1.15 86 TYR : 2.25 4.24 0.59 2.76 87 ASP- : 3.00 4.09 0.81 2.13 88 ARG+ : 2.51 3.07 0.40 2.43 89 ASP- : 1.73 2.57 0.40 1.16 90 ARG+ : 1.40 2.95 0.67 3.05 91 THR : 1.00 1.27 0.33 0.67 92 PHE : 0.99 2.22 0.26 1.77 93 TYR : 0.93 2.12 0.17 1.95 94 VAL : 0.95 1.34 0.19 0.77 95 ILE : 0.84 1.30 0.22 0.97 96 ILE : 1.02 1.32 0.20 0.74 97 TYR : 1.34 2.07 0.30 1.78 98 GLY : 1.88 2.10 0.40 0.86 99 HIS : 2.26 3.57 0.45 1.87 100 ASN : 2.16 2.64 0.46 1.53 101 MET : 3.16 4.06 0.88 2.81 102 CYS : 4.98 5.55 0.00 0.00