Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 6.31 43 25.9 0.60 0 0.1 0.05 0 3.3 0.13 0 51.7 4.04 2 6.44 44 25.9 0.63 0 0.1 0.06 0 3.0 0.14 0 52.2 4.07 3 6.45 41 25.9 0.61 0 0.0 0.05 0 3.0 0.10 0 59.3 4.72 4 6.59 46 26.0 0.61 0 0.0 0.04 1 4.0 0.29 0 55.9 4.91 5 6.68 44 26.7 0.63 0 0.0 0.03 0 3.0 0.14 0 59.0 4.22 6 6.80 44 26.1 0.57 0 0.1 0.13 1 4.2 0.29 1 59.0 5.06 7 6.82 41 25.1 0.83 0 0.0 0.05 0 3.2 0.12 1 57.3 5.89 8 6.84 42 26.5 0.63 0 0.1 0.06 0 3.5 0.17 0 66.7 4.72 9 6.87 48 26.7 0.62 0 0.2 0.19 0 3.5 0.14 1 54.4 5.35 10 6.99 45 27.3 0.63 0 0.1 0.06 1 3.2 0.21 1 59.5 5.10 11 7.00 42 25.3 0.82 0 0.1 0.06 0 3.0 0.14 2 71.0 6.83 12 7.06 50 27.6 0.55 0 0.1 0.07 0 4.0 0.19 0 66.5 4.87 13 7.09 46 27.4 0.61 0 0.1 0.06 1 4.1 0.29 1 65.8 5.05 14 7.15 48 27.9 0.57 0 0.1 0.08 1 4.2 0.22 0 60.7 4.38 15 7.19 47 27.8 0.61 0 0.0 0.00 1 3.2 0.23 1 72.8 5.53 16 7.30 50 26.7 0.83 0 0.0 0.00 1 3.3 0.23 2 52.3 7.05 17 7.31 49 27.3 0.63 0 0.0 0.04 0 3.6 0.16 1 73.1 7.13 18 7.32 50 27.2 0.60 0 0.0 0.05 0 3.8 0.15 1 65.0 6.40 19 7.42 50 28.1 0.63 0 0.1 0.08 1 4.5 0.29 0 62.5 4.69 20 7.48 49 28.6 0.63 0 0.1 0.07 1 3.8 0.29 1 62.5 5.84 Ave 6.96 46 26.8 0.64 0 0.1 0.06 0 3.6 0.20 1 61.4 5.29 +/- 0.33 3 0.9 0.08 0 0.0 0.04 0 0.5 0.06 1 6.4 0.93 Min 6.31 41 25.1 0.55 0 0.0 0.00 0 3.0 0.10 0 51.7 4.04 Max 7.48 50 28.6 0.83 0 0.2 0.19 1 4.5 0.29 2 73.1 7.13 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLN 30 - HB2 GLN 30 2.65 20 0.29 0.30 +++++++*++++++++++++ Upper HA LEU 31 - HB2 LEU 31 2.68 20 0.25 0.27 +++++++++*++++++++++ Upper HA SER 37 - HB3 SER 37 2.80 3 0.04 0.25 * + + Upper HA LYS+ 38 - HB2 LYS+ 38 2.65 19 0.25 0.30 +++ +*++++++++++++++ Upper HA LYS+ 38 - HB3 LYS+ 38 2.65 3 0.17 0.22 * + + Upper HA VAL 41 - HB VAL 41 2.49 4 0.08 0.41 +* ++ Upper HA THR 46 - HB THR 46 2.65 1 0.01 0.27 * Upper HA ASP- 62 - HB3 ASP- 62 2.65 20 0.37 0.38 ++++++*+++++++++++++ Upper HA ASN 69 - HB3 ASN 69 2.80 1 0.11 0.22 * Upper HA ASP- 76 - HB3 ASP- 76 2.71 17 0.22 0.26 ++++ ++*+++++++ +++ Upper HA TRP 87 - HB2 TRP 87 2.74 20 0.23 0.27 +++++++++*++++++++++ Upper HA THR 94 - HB THR 94 2.55 1 0.14 0.43 * Upper HA LYS+ 99 - HB3 LYS+ 99 2.80 14 0.20 0.23 +++ + ++*++ +++++ Upper HA GLU- 100 - HB2 GLU- 100 2.74 8 0.20 0.27 ++ + +* + + + Upper HA LEU 123 - HB2 LEU 123 2.71 20 0.26 0.28 ++++++++++*+++++++++ Upper HA LYS+ 121 - HB3 LYS+ 121 2.62 20 0.30 0.31 ++++++++++*+++++++++ Upper HN ASP- 76 - HB2 ASP- 76 2.96 3 0.07 0.47 *+ + Upper HN LYS+ 112 - HB2 LYS+ 112 3.05 3 0.04 0.27 + *+ Upper HN GLU- 14 - HB2 GLU- 14 3.17 3 0.05 0.38 * + + Upper HA VAL 24 - HN GLU- 25 3.17 20 0.39 0.40 +*++++++++++++++++++ Upper HA VAL 24 - HB VAL 24 2.77 20 0.22 0.25 +++++++++++++++++*++ Upper HA ASN 28 - HN GLU- 29 3.39 16 0.21 0.24 +++++ +++ ++++ +++* Upper HN LEU 31 - HB3 LEU 31 2.99 20 0.36 0.39 +++++++++*++++++++++ Upper HN ASN 35 - HB3 ASN 35 2.77 20 0.23 0.27 ++++++*+++++++++++++ Upper HB2 ASN 35 - HN GLU- 36 3.02 4 0.18 0.21 + ++* Upper HB2 CYSS 53 - HN ARG+ 54 3.52 5 0.11 0.46 +*+ + + Upper HB3 CYSS 53 - HN ARG+ 54 3.52 4 0.14 0.36 + ++ * Upper HN ARG+ 54 - HB3 ARG+ 54 2.83 1 0.06 0.32 * Upper HB3 PRO 58 - HN PHE 59 3.89 20 0.23 0.29 ++++++++++*+++++++++ Upper HB2 LEU 63 - HN ALA 64 3.48 1 0.03 0.60 * Upper HN ASN 69 - HB2 ASN 69 3.27 4 0.07 0.34 + + * + Upper HN ASN 69 - HB3 ASN 69 3.27 1 0.05 0.31 * Upper HN MET 92 - HB2 MET 92 3.42 1 0.08 0.36 * Upper HA LEU 115 - HB3 LEU 115 2.65 20 0.30 0.31 ++++*+++++++++++++++ Upper HN LEU 115 - HB3 LEU 115 2.77 15 0.18 0.23 ++++ + ++ ++++ ++*+ Upper HB2 LEU 115 - HN GLN 116 3.17 4 0.28 0.83 + * + + Upper HN LEU 115 - HB2 LEU 115 2.77 1 0.03 0.26 * Upper HA GLN 116 - HN SER 117 3.33 1 0.18 0.21 * Upper HA THR 118 - HB THR 118 2.43 20 0.53 0.58 +++++++*++++++++++++ Upper HA THR 118 - HN ILE 119 3.02 20 0.52 0.53 +++*++++++++++++++++ Upper HN LYS+ 121 - HB3 LYS+ 121 2.80 20 0.29 0.31 ++++++++*+++++++++++ Upper HN HIS 122 - HB3 HIS 122 3.24 9 0.20 0.22 * + + ++ ++ ++ Upper HN LEU 80 - HB2 LEU 80 3.08 1 0.02 0.35 * Upper HN LEU 80 - HB3 LEU 80 3.08 2 0.10 0.36 + * Upper HA GLU- 29 - HB3 GLU- 29 2.65 20 0.37 0.40 +++++++++*++++++++++ Upper HA LEU 98 - HN ASP- 105 3.36 20 0.25 0.32 ++++++++++++++++++*+ Upper HB3 MET 96 - HN PHE 97 3.58 19 0.27 0.31 +*+ ++++++++++++++++ Upper HA GLU- 114 - HN SER 117 2.96 7 0.18 0.23 ++ + + + +* Upper HA LEU 63 - HG LEU 63 3.27 2 0.03 0.27 + * Upper HB3 LEU 63 - HG LEU 63 2.68 18 0.25 0.33 +++ ++++++++++++* ++ Upper HB2 LEU 63 - HG LEU 63 2.68 1 0.07 0.33 * Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.55 13 0.32 0.50 +++ ++ +++++ +*+ Upper HG2 LYS+ 111 - HD3 LYS+ 111 2.55 7 0.17 0.50 +++ + * + + Upper HA LYS+ 112 - HG2 LYS+ 112 3.30 3 0.06 0.44 * ++ Upper HA ILE 119 - HG13 ILE 119 3.52 1 0.05 0.20 * Upper HA LEU 123 - HG LEU 123 3.36 19 0.27 0.30 ++++++++++ ++++++*++ Upper HB2 LEU 123 - HG LEU 123 2.46 1 0.02 0.38 * Upper HB3 LEU 123 - HG LEU 123 2.46 1 0.14 0.42 * Upper HN ARG+ 54 - HG3 ARG+ 54 4.17 1 0.05 0.25 * Upper HN LEU 73 - HG LEU 73 3.27 3 0.07 0.36 * + + Upper HN LEU 115 - HG LEU 115 3.79 17 0.32 0.40 ++++*+ +++ ++++ ++++ Upper HB2 LEU 73 - HG LEU 73 2.40 4 0.12 0.63 * + ++ Upper HB3 LEU 73 - HG LEU 73 2.40 15 0.45 0.63 +++ +*++++++++++ Upper HN ASN 69 - HN VAL 70 3.24 1 0.02 0.32 * Upper HN TRP 87 - HA TRP 87 2.65 10 0.20 0.23 ++ ++ +++* + + Upper HA LYS+ 99 - HN GLY 101 4.57 5 0.06 0.25 + * + ++ Upper HA ALA 110 - HN LYS+ 111 2.86 1 0.02 0.32 * Upper HB2 LEU 123 - HN ALA 124 3.95 20 0.29 0.31 +++++++++++++++++++* Upper HA ALA 120 - HN LEU 123 2.74 7 0.18 0.23 + + + * + ++ Upper HB2 LYS+ 121 - HN HIS 122 3.27 3 0.18 0.20 + * + Upper HN ASP- 105 - HB3 ASP- 105 3.52 12 0.22 0.31 + + +++++ ++ +*+ Upper HB2 LYS+ 112 - HN ASP- 113 3.76 3 0.05 0.32 + +* Upper HN PHE 97 - HB3 PHE 97 3.14 2 0.13 0.29 + * Upper HB2 MET 96 - HN PHE 97 3.58 20 0.26 0.38 +++*++++++++++++++++ Upper HN ASP- 78 - HB2 ASP- 78 3.02 1 0.02 0.37 * Upper HN LEU 73 - HB3 LEU 73 3.55 2 0.12 0.23 *+ Upper HN PHE 72 - HB3 PHE 72 3.21 20 0.34 0.40 +++++++++++++++++++* Upper HA LYS+ 65 - HN LYS+ 66 3.27 11 0.20 0.23 + + ++ + + ++*++ Upper HN LEU 63 - HB3 LEU 63 3.11 1 0.17 0.27 * Upper HA PHE 60 - HN ALA 61 3.30 20 0.28 0.29 +*++++++++++++++++++ Upper HB ILE 56 - HN ALA 57 4.14 1 0.09 0.21 * Upper HN ASP- 44 - HB2 ASP- 44 3.02 1 0.01 0.27 * Upper HN ASP- 44 - HB3 ASP- 44 3.02 1 0.02 0.46 * Upper HN VAL 41 - HB VAL 41 2.96 1 0.06 0.21 * Upper HB THR 39 - HN LEU 40 3.30 20 0.28 0.35 +++++++++++++++++++* Upper HN THR 39 - HB THR 39 2.68 12 0.22 0.31 +* +++ +++ ++++ Upper HN GLN 30 - HB3 GLN 30 3.08 20 0.26 0.28 +++++++*++++++++++++ Upper HB2 TRP 27 - HN ASN 28 3.36 20 0.39 0.44 +++++++++++*++++++++ Upper HN CYS 21 - HB3 CYS 21 3.24 20 0.33 0.38 +++++++++*++++++++++ Upper HB2 PHE 72 - HN LEU 73 3.55 8 0.18 0.32 + + + * + ++ + Upper HG LEU 115 - HN GLN 116 4.45 16 0.20 0.28 ++++ + +++ ++++ ++*+ Upper HN LYS+ 112 - HG3 LYS+ 112 3.95 3 0.05 0.22 + +* Upper HG LEU 115 - HN SER 117 5.50 12 0.18 0.28 + ++ *++ + + ++++ Upper HN LEU 63 - HG LEU 63 3.42 1 0.09 0.21 * Upper HB2 TRP 49 - HD1 TRP 49 3.30 20 0.56 0.62 ++++++++++*+++++++++ Upper HZ2 TRP 49 - QB PRO 52 5.05 2 0.06 0.39 +* Angle PSI THR 39 117.00 143.00 4 4.45 5.84 + + + * Angle PSI PRO 52 313.00 329.00 3 2.80 7.05 +* + Angle PHI VAL 70 230.00 274.00 1 0.51 7.13 * Angle PSI MET 96 123.00 155.00 2 4.37 5.10 + * Angle PSI LEU 115 307.00 327.00 3 3.62 6.83 + * + 96 violated distance constraints. 5 violated angle constraints. RMSDs for residues 17..120: Average backbone RMSD to mean : 0.64 +/- 0.09 A (0.52..0.87 A) Average heavy atom RMSD to mean : 1.05 +/- 0.08 A (0.92..1.22 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 17..120.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.54 0.50 0.94 0.86 1.14 0.64 1.00 0.90 0.95 1.05 0.98 0.95 0.94 0.91 0.59 0.92 0.73 1.16 1.04 0.60 2 1.23 0.49 1.00 0.94 1.19 0.46 0.96 0.99 1.00 1.05 1.02 1.00 1.06 1.08 0.72 0.88 0.68 1.23 1.13 0.66 3 1.10 1.12 0.99 0.78 1.13 0.51 0.97 1.00 0.98 1.05 0.98 1.02 0.99 0.91 0.72 0.82 0.65 1.21 1.09 0.61 4 1.61 1.61 1.68 0.83 0.93 0.98 0.91 0.83 1.02 0.86 1.01 1.11 0.88 0.90 0.83 0.89 0.98 0.85 0.80 0.64 5 1.51 1.51 1.41 1.32 0.91 0.92 0.72 0.95 0.86 0.85 0.85 1.09 0.74 0.60 0.74 0.60 0.76 1.08 0.87 0.52 6 1.74 1.77 1.72 1.43 1.47 1.22 0.69 0.78 0.97 0.98 0.75 1.12 0.68 0.76 1.07 0.99 1.10 0.78 0.73 0.68 7 1.22 1.06 1.12 1.57 1.51 1.77 0.97 1.05 0.98 1.08 1.04 1.13 1.09 1.10 0.82 0.88 0.76 1.31 1.28 0.71 8 1.70 1.57 1.62 1.50 1.35 1.32 1.65 0.76 0.67 0.91 0.60 1.19 0.57 0.72 0.92 0.78 0.98 0.87 0.90 0.54 9 1.66 1.75 1.80 1.54 1.57 1.39 1.80 1.41 0.73 1.05 0.68 1.06 0.62 0.77 0.87 0.90 1.08 0.85 0.82 0.58 10 1.64 1.71 1.67 1.59 1.44 1.51 1.57 1.35 1.28 1.28 0.72 1.42 0.65 0.72 1.04 0.78 1.21 1.09 1.10 0.70 11 1.59 1.60 1.63 1.45 1.37 1.64 1.65 1.45 1.70 1.79 1.08 1.02 0.98 1.05 0.81 1.02 0.77 1.13 0.94 0.74 12 1.67 1.61 1.61 1.60 1.43 1.35 1.66 1.28 1.24 1.39 1.69 1.22 0.62 0.73 0.91 0.78 1.03 0.84 0.90 0.59 13 1.31 1.44 1.50 1.70 1.59 1.72 1.59 1.81 1.77 1.90 1.59 1.74 1.17 1.27 0.84 1.21 0.79 1.22 1.05 0.87 14 1.57 1.66 1.70 1.40 1.36 1.19 1.62 1.19 1.22 1.26 1.58 1.22 1.72 0.54 0.89 0.75 1.06 0.87 0.82 0.54 15 1.55 1.66 1.55 1.40 1.18 1.20 1.63 1.26 1.33 1.35 1.58 1.33 1.85 1.05 0.87 0.76 1.03 0.92 0.76 0.57 16 1.18 1.22 1.20 1.52 1.40 1.68 1.24 1.54 1.65 1.66 1.45 1.50 1.41 1.53 1.46 0.84 0.57 1.00 0.89 0.52 17 1.48 1.43 1.44 1.50 1.25 1.56 1.46 1.38 1.61 1.43 1.51 1.51 1.71 1.43 1.40 1.42 0.94 1.11 0.99 0.59 18 1.27 1.18 1.10 1.59 1.45 1.69 1.24 1.62 1.82 1.87 1.43 1.62 1.35 1.69 1.60 1.08 1.57 1.14 1.00 0.64 19 1.74 1.74 1.69 1.41 1.55 1.40 1.84 1.42 1.51 1.64 1.67 1.36 1.73 1.41 1.45 1.60 1.63 1.67 0.65 0.77 20 1.75 1.71 1.77 1.28 1.45 1.31 1.88 1.48 1.52 1.60 1.57 1.49 1.70 1.42 1.31 1.63 1.59 1.68 1.26 0.66 mean 1.04 1.05 1.04 1.04 0.92 1.06 1.09 0.99 1.11 1.12 1.13 1.02 1.22 0.94 0.93 0.95 1.01 1.05 1.12 1.10 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.88 +/- 0.19 A (0.50..1.16 A) (heavy): 1.50 +/- 0.21 A (1.10..1.75 A) Structure 2 (bb ): 0.92 +/- 0.23 A (0.46..1.23 A) (heavy): 1.50 +/- 0.23 A (1.06..1.77 A) Structure 3 (bb ): 0.88 +/- 0.22 A (0.49..1.21 A) (heavy): 1.50 +/- 0.25 A (1.10..1.80 A) Structure 4 (bb ): 0.92 +/- 0.08 A (0.80..1.11 A) (heavy): 1.51 +/- 0.12 A (1.28..1.70 A) Structure 5 (bb ): 0.84 +/- 0.13 A (0.60..1.09 A) (heavy): 1.43 +/- 0.11 A (1.18..1.59 A) Structure 6 (bb ): 0.94 +/- 0.18 A (0.68..1.22 A) (heavy): 1.52 +/- 0.20 A (1.19..1.77 A) Structure 7 (bb ): 0.96 +/- 0.24 A (0.46..1.31 A) (heavy): 1.53 +/- 0.24 A (1.06..1.88 A) Structure 8 (bb ): 0.85 +/- 0.16 A (0.57..1.19 A) (heavy): 1.47 +/- 0.16 A (1.19..1.81 A) Structure 9 (bb ): 0.88 +/- 0.14 A (0.62..1.08 A) (heavy): 1.56 +/- 0.20 A (1.22..1.82 A) Structure 10 (bb ): 0.96 +/- 0.21 A (0.65..1.42 A) (heavy): 1.56 +/- 0.19 A (1.26..1.90 A) Structure 11 (bb ): 1.00 +/- 0.12 A (0.77..1.28 A) (heavy): 1.58 +/- 0.11 A (1.37..1.79 A) Structure 12 (bb ): 0.88 +/- 0.17 A (0.60..1.22 A) (heavy): 1.49 +/- 0.16 A (1.22..1.74 A) Structure 13 (bb ): 1.10 +/- 0.15 A (0.79..1.42 A) (heavy): 1.64 +/- 0.17 A (1.31..1.90 A) Structure 14 (bb ): 0.84 +/- 0.19 A (0.54..1.17 A) (heavy): 1.43 +/- 0.20 A (1.05..1.72 A) Structure 15 (bb ): 0.86 +/- 0.19 A (0.54..1.27 A) (heavy): 1.43 +/- 0.20 A (1.05..1.85 A) Structure 16 (bb ): 0.84 +/- 0.13 A (0.57..1.07 A) (heavy): 1.44 +/- 0.18 A (1.08..1.68 A) Structure 17 (bb ): 0.89 +/- 0.14 A (0.60..1.21 A) (heavy): 1.49 +/- 0.11 A (1.25..1.71 A) Structure 18 (bb ): 0.91 +/- 0.19 A (0.57..1.21 A) (heavy): 1.50 +/- 0.24 A (1.08..1.87 A) Structure 19 (bb ): 1.02 +/- 0.18 A (0.65..1.31 A) (heavy): 1.56 +/- 0.16 A (1.26..1.84 A) Structure 20 (bb ): 0.93 +/- 0.16 A (0.65..1.28 A) (heavy): 1.55 +/- 0.18 A (1.26..1.88 A) Mean structure (bb ): 0.64 +/- 0.09 A (0.52..0.87 A) (heavy): 1.05 +/- 0.08 A (0.92..1.22 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 22.80 23.59 0.00 0.00 2 GLY : 20.59 20.47 0.99 1.27 3 HIS : 18.53 18.64 0.95 3.27 4 HIS : 16.53 16.98 0.83 2.85 5 HIS : 14.39 14.73 0.88 3.04 6 HIS : 12.69 13.17 0.91 3.32 7 HIS : 10.66 10.94 0.77 3.29 8 HIS : 8.92 9.59 0.69 3.03 9 LEU : 7.57 7.64 0.72 2.69 10 GLU- : 6.53 7.29 0.62 3.00 11 MET : 5.42 6.24 0.57 2.49 12 ALA : 4.17 4.24 0.45 0.89 13 SER : 3.00 3.29 0.59 1.38 14 GLU- : 2.25 2.75 0.49 1.62 15 GLU- : 1.49 2.09 0.30 1.36 16 GLY : 1.05 1.04 0.06 0.09 17 GLN : 0.75 1.41 0.05 1.01 18 VAL : 0.46 0.76 0.06 0.58 19 ILE : 0.31 0.53 0.08 0.37 20 ALA : 0.32 0.35 0.06 0.09 21 CYS : 0.32 0.43 0.05 0.15 22 HIS : 0.45 0.90 0.07 0.48 23 THR : 0.47 0.58 0.09 0.19 24 VAL : 0.47 0.51 0.03 0.07 25 GLU- : 0.48 1.18 0.01 0.96 26 THR : 0.41 0.45 0.02 0.08 27 TRP : 0.37 0.52 0.02 0.22 28 ASN : 0.40 0.48 0.02 0.10 29 GLU- : 0.44 1.04 0.02 0.87 30 GLN : 0.37 0.55 0.01 0.27 31 LEU : 0.36 0.42 0.01 0.08 32 GLN : 0.44 0.89 0.01 0.60 33 LYS+ : 0.42 0.79 0.01 0.54 34 ALA : 0.40 0.41 0.01 0.03 35 ASN : 0.49 0.75 0.01 0.46 36 GLU- : 0.59 1.07 0.02 0.75 37 SER : 0.60 0.65 0.02 0.17 38 LYS+ : 0.54 0.81 0.02 0.40 39 THR : 0.44 0.47 0.03 0.06 40 LEU : 0.43 0.83 0.05 0.73 41 VAL : 0.31 0.63 0.07 0.52 42 VAL : 0.27 0.33 0.05 0.13 43 VAL : 0.27 0.29 0.03 0.10 44 ASP- : 0.34 0.79 0.04 0.66 45 PHE : 0.31 0.76 0.03 0.70 46 THR : 0.45 0.55 0.04 0.17 47 ALA : 0.60 0.62 0.03 0.05 48 SER : 0.82 1.04 0.05 0.51 49 TRP : 0.86 0.93 0.25 0.87 50 CYSS : 0.87 1.10 0.33 0.77 51 GLY : 0.55 0.56 0.20 0.20 52 PRO : 0.49 0.54 0.05 0.09 53 CYSS : 0.75 0.88 0.05 0.69 54 ARG+ : 1.03 2.24 0.09 1.11 55 PHE : 0.78 1.00 0.07 0.73 56 ILE : 0.51 0.67 0.15 0.28 57 ALA : 0.51 0.55 0.03 0.03 58 PRO : 0.51 0.52 0.01 0.02 59 PHE : 0.35 1.02 0.01 0.92 60 PHE : 0.33 0.87 0.01 0.83 61 ALA : 0.51 0.58 0.04 0.09 62 ASP- : 0.59 0.87 0.03 0.56 63 LEU : 0.78 1.05 0.03 0.35 64 ALA : 0.90 0.98 0.05 0.11 65 LYS+ : 0.97 1.54 0.09 0.90 66 LYS+ : 1.12 1.95 0.20 1.37 67 LEU : 1.33 2.66 0.51 1.82 68 PRO : 1.34 1.93 0.58 1.08 69 ASN : 0.69 1.41 0.23 1.34 70 VAL : 0.45 0.54 0.15 0.18 71 LEU : 0.34 0.84 0.05 0.69 72 PHE : 0.33 0.87 0.06 0.76 73 LEU : 0.37 0.80 0.08 0.85 74 LYS+ : 0.35 1.03 0.05 0.90 75 VAL : 0.29 0.36 0.08 0.17 76 ASP- : 0.33 0.99 0.06 0.82 77 THR : 0.43 0.57 0.03 0.27 78 ASP- : 0.59 1.17 0.04 0.87 79 GLU- : 0.59 1.31 0.05 1.15 80 LEU : 0.55 0.96 0.04 0.75 81 LYS+ : 0.46 1.55 0.03 1.41 82 SER : 0.50 0.76 0.02 0.53 83 VAL : 0.48 0.53 0.02 0.09 84 ALA : 0.41 0.42 0.02 0.04 85 SER : 0.50 0.59 0.02 0.22 86 ASP- : 0.57 0.89 0.02 0.56 87 TRP : 0.53 0.53 0.03 0.26 88 ALA : 0.62 0.67 0.06 0.13 89 ILE : 0.57 0.63 0.10 0.35 90 GLN : 0.55 1.48 0.07 1.19 91 ALA : 0.50 0.52 0.08 0.14 92 MET : 0.42 1.09 0.05 1.03 93 PRO : 0.40 0.44 0.01 0.03 94 THR : 0.30 0.38 0.04 0.18 95 PHE : 0.28 1.23 0.02 1.23 96 MET : 0.26 0.60 0.03 0.52 97 PHE : 0.30 0.86 0.04 0.74 98 LEU : 0.39 0.64 0.09 0.48 99 LYS+ : 0.50 0.99 0.11 0.77 100 GLU- : 0.76 1.50 0.21 1.01 101 GLY : 1.41 1.36 0.34 0.44 102 LYS+ : 1.00 1.87 0.17 1.20 103 ILE : 0.69 0.88 0.17 0.46 104 LEU : 0.57 0.63 0.17 0.26 105 ASP- : 0.49 0.76 0.04 0.56 106 LYS+ : 0.44 1.25 0.05 1.16 107 VAL : 0.42 0.55 0.08 0.20 108 VAL : 0.54 0.76 0.11 0.29 109 GLY : 0.67 0.75 0.26 0.47 110 ALA : 0.56 0.59 0.18 0.26 111 LYS+ : 0.65 1.30 0.06 0.85 112 LYS+ : 0.64 0.94 0.05 0.71 113 ASP- : 0.78 1.22 0.04 0.74 114 GLU- : 0.68 1.24 0.02 1.00 115 LEU : 0.55 0.72 0.02 0.40 116 GLN : 0.57 1.25 0.02 1.22 117 SER : 0.55 0.63 0.02 0.19 118 THR : 0.50 0.82 0.02 0.53 119 ILE : 0.56 0.79 0.01 0.44 120 ALA : 0.65 0.68 0.01 0.03 121 LYS+ : 0.63 0.83 0.01 0.37 122 HIS : 0.66 0.67 0.02 0.11 123 LEU : 0.82 0.90 0.10 0.26 124 ALA : 1.21 1.46 0.00 0.00