Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.46 42 24.4 0.77 1 4.5 0.24 3 70.0 6.26 2 8.46 40 25.1 0.77 1 4.7 0.20 2 58.2 7.27 3 8.57 43 24.2 0.78 1 4.9 0.24 2 69.2 6.72 4 8.62 41 24.3 0.78 0 5.2 0.18 2 64.5 6.65 5 8.75 46 25.4 0.78 1 5.3 0.23 1 66.0 6.84 6 8.83 43 25.2 0.78 0 5.1 0.20 3 68.1 7.08 7 8.83 45 25.9 0.78 0 5.6 0.19 2 65.1 7.93 8 8.86 48 24.8 0.78 1 4.7 0.21 2 67.3 7.01 9 8.92 47 25.0 0.78 0 5.3 0.18 2 90.3 6.88 10 8.92 44 25.9 0.78 1 5.0 0.24 2 73.6 5.99 11 8.97 48 26.0 0.78 0 5.4 0.19 2 78.9 6.75 12 9.02 41 25.8 0.78 1 5.0 0.20 2 64.8 6.64 13 9.09 44 25.4 0.78 0 4.0 0.20 2 52.1 6.98 14 9.11 44 26.5 0.78 0 5.0 0.18 2 74.7 6.90 15 9.11 42 25.8 0.78 0 4.3 0.20 2 61.7 6.71 16 9.12 44 25.5 0.81 1 4.8 0.21 2 74.9 6.18 17 9.13 41 26.2 0.78 0 4.5 0.18 1 67.2 6.17 18 9.13 46 26.1 0.82 1 5.1 0.22 2 73.8 6.23 19 9.18 46 26.8 0.78 1 5.1 0.24 2 76.6 7.34 20 9.19 43 26.0 0.78 0 5.6 0.18 2 73.0 6.95 Ave 8.91 44 25.5 0.78 1 5.0 0.21 2 69.5 6.77 +/- 0.23 2 0.7 0.01 1 0.4 0.02 0 7.9 0.45 Min 8.46 40 24.2 0.77 0 4.0 0.18 1 52.1 5.99 Max 9.19 48 26.8 0.82 1 5.6 0.24 3 90.3 7.93 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 HN ARG+ 53 - HA ARG+ 53 2.59 20 0.24 0.25 *+++++++++++++++++++ Upper HN GLU- 54 - HA GLU- 54 2.52 20 0.34 0.36 +++++++++++*++++++++ Upper HA GLU- 54 - HN LYS+ 55 2.80 20 0.58 0.67 ++++++++++++*+++++++ Upper HA LYS+ 108 - HN GLU- 109 2.40 2 0.17 0.22 * + Upper HA LYS+ 108 - HN LYS+ 110 2.40 20 0.52 0.54 ++++++++*+++++++++++ Upper HA LYS+ 108 - HB2 LYS+ 108 2.43 1 0.03 0.27 * Upper HN LEU 17 - HB2 LEU 17 2.99 9 0.28 0.61 ++ ++* + +++ Upper HN ASP- 28 - HB3 ASP- 28 3.18 19 0.23 0.26 ++*++++++++++ ++++++ Upper HA ASP- 82 - HB3 ASP- 82 2.74 20 0.24 0.26 ++++++++*+++++++++++ Upper HN ILE 101 - HB ILE 101 2.74 19 0.32 0.37 ++++*+++++++++ +++++ Upper HA LYS+ 108 - HB3 LYS+ 108 2.43 2 0.07 0.57 + * Upper HN ARG+ 84 - HB3 ARG+ 84 3.08 5 0.09 0.36 + + *+ + Upper HA THR 24 - HB THR 24 2.40 3 0.14 0.24 * ++ Upper HA THR 79 - HB THR 79 2.65 1 0.14 0.27 * Upper HA VAL 40 - HN LYS+ 44 3.24 10 0.19 0.25 + ++ + ++ + ++ * Upper HB3 HIS+ 98 - HN VAL 99 3.64 3 0.04 0.28 + + * Upper HB2 HIS+ 98 - HN VAL 99 3.64 3 0.10 0.32 + * + Upper HN GLU- 45 - HB3 GLU- 45 3.05 20 0.42 0.47 +++++++++++++++++*++ Upper HB THR 38 - HN THR 39 3.14 16 0.22 0.28 +++ +*+++++ ++ ++++ Upper HB3 PRO 35 - HN ALA 37 3.73 2 0.07 0.41 * + Upper HN PHE 21 - HB3 PHE 21 3.27 13 0.21 0.27 ++ ++*++++ + +++ Upper HB3 ASP- 36 - HN ALA 37 3.52 2 0.04 0.32 + * Upper HB3 LEU 17 - HN GLU- 18 3.42 14 0.49 0.82 + ++ ++++ + + ++*++ Upper HB2 LEU 17 - HN GLU- 18 3.42 6 0.25 0.70 * + + + + + Upper HN LEU 23 - HB2 LEU 23 3.14 1 0.03 0.20 * Upper HA ALA 42 - HB3 GLU- 45 3.24 2 0.13 0.22 +* Upper HA SER 49 - HB3 SER 49 2.40 19 0.29 0.49 ++++++++++++*+++++ + Upper HN LEU 23 - HB3 LEU 23 3.14 19 0.33 0.51 +++++++++ ++++++*+++ Upper HN GLU- 56 - HA GLU- 56 2.40 20 0.27 0.48 ++++++++++++*+++++++ Upper HA GLU- 56 - HB3 GLU- 56 2.40 20 0.62 0.65 ++++++++++++*+++++++ Upper HB3 PRO 52 - HN LYS+ 55 3.89 20 0.38 0.43 ++++++++++++*+++++++ Upper HB3 PRO 52 - HN ARG+ 53 3.61 18 0.28 0.34 +++++++*+ ++ +++++++ Upper HN GLU- 75 - HA GLU- 75 2.40 19 0.35 0.42 +++++++++++++ ++*+++ Upper HA VAL 99 - HB ILE 100 3.42 20 0.59 0.62 ++++++++++*+++++++++ Upper HA2 GLY 58 - HD3 PRO 59 3.39 1 0.02 0.36 * Upper HB2 LEU 17 - HG LEU 17 2.65 11 0.19 0.37 +++ *+ + +++ ++ Upper HB3 LEU 17 - HG LEU 17 2.65 9 0.19 0.35 +* +++ + +++ Upper HA GLU- 64 - HG3 GLU- 64 3.27 1 0.07 0.21 * Upper HA2 GLY 58 - HD2 PRO 59 3.39 1 0.01 0.25 * Upper HA ILE 100 - HG13 ILE 100 3.30 3 0.03 0.23 + * + Upper HA LEU 17 - HG LEU 17 3.45 3 0.07 0.22 + +* Upper HN LEU 90 - HG LEU 90 3.42 1 0.01 0.27 * Upper HG LEU 17 - HN GLU- 18 3.73 4 0.10 0.23 + +* + Upper HN LEU 17 - HG LEU 17 3.80 2 0.07 0.28 + * Upper HB3 TRP 51 - HE3 TRP 51 3.80 12 0.20 0.24 + ++ + ++ ++* +++ Upper HA GLU- 45 - HG3 GLU- 45 3.33 4 0.12 0.29 + + +* Upper HN ILE 101 - HG13 ILE 101 3.98 1 0.01 0.21 * Upper HB ILE 101 - HG13 ILE 101 2.71 1 0.01 0.29 * Upper HA LEU 90 - HG LEU 90 3.05 1 0.02 0.33 * Upper HA GLN 102 - HG2 GLN 102 3.45 8 0.12 0.30 ++ * +++ + + Upper QG2 ILE 48 - HB THR 61 3.64 2 0.05 0.25 * + Upper QD1 ILE 48 - HN THR 61 4.02 18 0.27 0.35 +++++*+++ ++ +++++++ Upper HA GLU- 45 - QD1 ILE 48 3.43 1 0.08 0.21 * Upper QD1 ILE 48 - HA VAL 62 3.71 1 0.09 0.24 * Upper HA LEU 43 - QD2 LEU 43 3.83 6 0.07 0.28 + * + + ++ Upper HA ILE 100 - QG2 ILE 101 4.42 20 0.56 0.65 +++++++++*++++++++++ Upper HN GLN 102 - HN ALA 103 4.17 3 0.14 0.28 + + * Upper HN ALA 33 - HN PHE 34 4.23 16 0.21 0.23 + + ++++++++++*+++ Upper HN HIS+ 98 - HB3 HIS+ 98 3.18 17 0.25 0.33 +++++ + ++ +*+++++++ Upper HN GLU- 18 - HB3 GLU- 18 3.24 20 0.37 0.45 +*++++++++++++++++++ Upper HN LEU 17 - HB3 LEU 17 2.99 6 0.14 0.51 + + * + + + Upper HN LYS+ 55 - HN GLU- 56 3.98 2 0.07 0.30 + * Upper HA SER 77 - HN LYS+ 78 3.36 2 0.06 0.23 * + Upper HA GLU- 109 - HN LYS+ 110 2.71 20 0.45 0.51 ++++++++*+++++++++++ Upper HN LEU 43 - HB3 LEU 43 3.08 14 0.28 0.43 + ++ + ++ ++++*++ + Upper HN GLN 16 - HB3 GLN 16 3.05 20 0.23 0.24 +++++++++*++++++++++ Upper HN THR 46 - HB THR 46 3.18 1 0.01 0.30 * Upper HB2 LYS+ 44 - HN GLU- 45 3.80 5 0.12 0.49 + +*++ Upper HB THR 24 - HN ASP- 25 3.95 1 0.13 0.22 * Upper HN THR 38 - HN THR 39 4.04 20 0.54 0.58 +++++++*++++++++++++ Upper HA SER 27 - HN ASP- 28 2.40 7 0.12 0.36 + + ++++ * Upper HB2 ASP- 36 - HN ALA 37 3.52 2 0.05 0.39 + * Upper HA ARG+ 53 - HN GLU- 54 2.71 20 0.78 0.78 ++++*+++++++++++++++ Upper HN TYR 83 - HB2 TYR 83 3.18 1 0.01 0.29 * Upper HB3 GLU- 56 - HN ASN 57 3.80 1 0.16 0.26 * Upper HN SER 77 - HB2 LYS+ 78 4.29 1 0.05 0.21 * Upper HN SER 77 - HB3 LYS+ 78 4.29 4 0.14 0.41 * + + + Upper HN ALA 91 - HN GLY 92 3.83 6 0.12 0.21 + + * + + + Upper HB3 LYS+ 78 - HN THR 79 3.52 2 0.11 0.26 * + Upper HB2 LYS+ 78 - HN THR 79 3.52 14 0.19 0.27 ++ +++ + *++++ +++ Upper HN LEU 90 - HN ALA 91 3.73 20 0.58 0.60 ++++++*+++++++++++++ Upper HN ALA 93 - HN VAL 94 3.76 20 0.42 0.43 ++*+++++++++++++++++ Upper HN VAL 94 - HA VAL 94 2.65 20 0.22 0.25 ++++++++++++*+++++++ Upper HB3 PRO 52 - HN GLU- 54 3.73 16 0.23 0.27 +++++ +*+ + +++++++ Upper HN LEU 43 - HB2 LEU 43 3.08 6 0.07 0.25 + + * + ++ Upper HN ARG+ 84 - HB2 ARG+ 84 3.08 17 0.38 0.47 +*++++++ +++++++++ Upper HN ILE 101 - HG12 ILE 101 3.98 1 0.03 0.52 * Upper HN LYS+ 78 - HG2 LYS+ 78 4.73 1 0.05 0.29 * Upper HE1 TRP 51 - HB3 PRO 59 4.85 15 0.22 0.30 +++++ +++++ +*+ ++ Upper HE1 TRP 51 - HB2 PRO 59 4.85 1 0.01 0.21 * Upper HN THR 46 - QB GLU- 50 4.64 20 0.37 0.53 ++++++++++++*+++++++ Upper HA THR 46 - QB SER 49 3.28 2 0.16 0.22 +* Upper HA LYS+ 78 - QB ASP- 82 4.06 3 0.13 0.31 + * + Upper QG LYS+ 78 - HB THR 79 4.06 4 0.15 0.22 + + + * Upper HA ILE 101 - QB GLN 102 3.99 6 0.17 0.25 + *+ + + + Upper HN GLU- 109 - QG GLU- 109 3.65 2 0.02 0.23 *+ Angle PSI LEU 17 116.00 146.00 20 6.77 7.93 ++++++*+++++++++++++ Angle PHI ARG+ 53 285.00 305.00 1 3.31 5.18 * Angle PSI ARG+ 53 314.00 334.00 18 5.47 6.13 *+++ +++++++++++ +++ Angle PSI HIS+ 98 121.00 149.00 1 0.70 5.04 * 96 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 1.19 +/- 0.23 A (0.80..1.84 A) Average heavy atom RMSD to mean : 1.68 +/- 0.26 A (1.25..2.43 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 16..108.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.62 1.29 1.52 1.61 2.07 1.48 1.57 1.62 1.82 1.39 2.00 2.33 1.69 1.81 1.59 1.64 1.87 1.29 1.65 1.12 2 2.20 1.30 1.54 1.62 1.73 2.01 1.93 1.37 1.98 2.13 1.84 2.41 1.55 1.36 1.08 1.40 1.13 1.07 1.43 1.05 3 1.96 1.81 1.35 1.08 1.89 1.36 1.42 1.25 1.59 1.57 1.63 2.08 1.54 1.72 1.50 1.42 1.38 1.37 1.20 0.80 4 1.97 2.13 2.11 1.46 1.68 1.86 1.64 1.64 1.64 1.60 1.67 2.17 1.57 1.72 1.75 1.52 1.61 1.47 1.13 1.01 5 2.29 2.17 1.66 2.29 1.84 1.45 1.47 1.39 1.50 1.60 1.58 2.03 1.63 1.85 1.65 1.47 1.57 1.39 1.42 0.94 6 2.84 2.36 2.58 2.48 2.54 2.22 2.25 1.82 2.32 2.14 1.54 2.58 1.63 1.50 1.86 1.86 2.06 1.77 2.04 1.47 7 2.38 2.49 1.90 2.61 1.96 2.98 1.51 1.74 1.55 1.61 1.82 1.89 1.93 2.21 2.00 2.07 2.00 1.83 1.83 1.31 8 2.22 2.46 2.02 2.32 2.13 2.85 2.12 1.67 1.28 1.60 1.85 1.78 2.18 2.31 2.07 1.93 1.79 1.77 1.50 1.25 9 2.36 2.26 2.20 2.47 2.25 2.63 2.66 2.60 1.63 1.82 1.77 2.15 1.76 1.62 1.32 1.52 1.60 1.39 1.39 1.01 10 2.55 2.67 2.32 2.44 2.03 3.07 2.14 2.08 2.59 1.80 1.78 1.87 2.26 2.35 1.98 1.91 1.79 1.92 1.42 1.31 11 2.08 2.66 2.19 2.21 2.22 2.62 2.37 2.19 2.62 2.43 1.97 1.93 1.70 2.22 2.25 1.91 2.32 1.85 1.75 1.36 12 2.76 2.36 2.18 2.43 2.27 2.30 2.43 2.52 2.73 2.56 2.63 2.22 2.05 1.62 1.81 1.81 1.83 1.78 1.88 1.30 13 3.05 3.15 2.86 2.98 2.70 3.25 2.82 2.60 3.06 2.65 2.58 2.98 2.46 2.75 2.57 2.57 2.32 2.43 2.08 1.84 14 2.31 2.22 2.21 2.25 2.40 2.49 2.51 2.87 2.64 3.03 2.44 2.78 3.35 1.54 1.86 1.60 2.04 1.62 1.84 1.31 15 2.38 1.97 2.39 2.44 2.46 2.30 2.86 2.93 2.26 3.04 2.87 2.41 3.44 2.34 1.24 1.37 1.75 1.30 2.00 1.33 16 2.24 1.79 2.24 2.51 2.31 2.61 2.73 2.78 2.05 2.79 2.94 2.51 3.29 2.76 1.78 1.28 1.23 0.98 1.59 1.15 17 2.28 1.97 2.08 2.10 2.11 2.74 2.73 2.59 2.24 2.65 2.63 2.61 3.33 2.39 2.17 2.08 1.29 0.97 1.54 1.09 18 2.48 1.77 1.98 2.17 2.14 2.85 2.62 2.53 2.49 2.58 2.94 2.49 3.23 2.74 2.34 1.98 1.72 1.17 1.32 1.17 19 1.97 1.75 2.07 2.10 2.07 2.64 2.58 2.51 2.17 2.72 2.54 2.53 3.24 2.40 1.97 1.73 1.55 1.65 1.49 0.92 20 2.15 2.21 2.07 1.65 2.35 2.78 2.68 2.34 2.27 2.37 2.38 2.72 3.04 2.56 2.76 2.42 2.23 2.01 2.28 1.03 mean 1.55 1.40 1.25 1.48 1.38 2.00 1.78 1.71 1.70 1.86 1.77 1.81 2.43 1.86 1.77 1.66 1.55 1.60 1.43 1.61 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.68 +/- 0.26 A (1.29..2.33 A) (heavy): 2.34 +/- 0.30 A (1.96..3.05 A) Structure 2 (bb ): 1.60 +/- 0.37 A (1.07..2.41 A) (heavy): 2.23 +/- 0.36 A (1.75..3.15 A) Structure 3 (bb ): 1.47 +/- 0.24 A (1.08..2.08 A) (heavy): 2.15 +/- 0.27 A (1.66..2.86 A) Structure 4 (bb ): 1.61 +/- 0.21 A (1.13..2.17 A) (heavy): 2.30 +/- 0.28 A (1.65..2.98 A) Structure 5 (bb ): 1.56 +/- 0.20 A (1.08..2.03 A) (heavy): 2.23 +/- 0.23 A (1.66..2.70 A) Structure 6 (bb ): 1.94 +/- 0.28 A (1.50..2.58 A) (heavy): 2.68 +/- 0.26 A (2.30..3.25 A) Structure 7 (bb ): 1.81 +/- 0.26 A (1.36..2.22 A) (heavy): 2.50 +/- 0.30 A (1.90..2.98 A) Structure 8 (bb ): 1.76 +/- 0.29 A (1.28..2.31 A) (heavy): 2.46 +/- 0.28 A (2.02..2.93 A) Structure 9 (bb ): 1.60 +/- 0.22 A (1.25..2.15 A) (heavy): 2.45 +/- 0.25 A (2.05..3.06 A) Structure 10 (bb ): 1.81 +/- 0.29 A (1.28..2.35 A) (heavy): 2.56 +/- 0.30 A (2.03..3.07 A) Structure 11 (bb ): 1.85 +/- 0.27 A (1.39..2.32 A) (heavy): 2.50 +/- 0.26 A (2.08..2.94 A) Structure 12 (bb ): 1.81 +/- 0.17 A (1.54..2.22 A) (heavy): 2.54 +/- 0.20 A (2.18..2.98 A) Structure 13 (bb ): 2.24 +/- 0.28 A (1.78..2.75 A) (heavy): 3.03 +/- 0.27 A (2.58..3.44 A) Structure 14 (bb ): 1.81 +/- 0.27 A (1.54..2.46 A) (heavy): 2.56 +/- 0.30 A (2.21..3.35 A) Structure 15 (bb ): 1.80 +/- 0.41 A (1.24..2.75 A) (heavy): 2.48 +/- 0.41 A (1.78..3.44 A) Structure 16 (bb ): 1.66 +/- 0.42 A (0.98..2.57 A) (heavy): 2.40 +/- 0.43 A (1.73..3.29 A) Structure 17 (bb ): 1.64 +/- 0.36 A (0.97..2.57 A) (heavy): 2.33 +/- 0.41 A (1.55..3.33 A) Structure 18 (bb ): 1.69 +/- 0.37 A (1.13..2.32 A) (heavy): 2.35 +/- 0.44 A (1.65..3.23 A) Structure 19 (bb ): 1.52 +/- 0.37 A (0.97..2.43 A) (heavy): 2.24 +/- 0.43 A (1.55..3.24 A) Structure 20 (bb ): 1.61 +/- 0.28 A (1.13..2.08 A) (heavy): 2.38 +/- 0.32 A (1.65..3.04 A) Mean structure (bb ): 1.19 +/- 0.23 A (0.80..1.84 A) (heavy): 1.68 +/- 0.26 A (1.25..2.43 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 8.45 8.96 0.00 0.00 11 ALA : 7.39 7.45 0.73 1.22 12 GLU- : 5.75 6.33 0.78 2.60 13 VAL : 4.03 4.48 0.72 1.64 14 HIS+ : 2.99 4.51 0.63 1.70 15 ASN : 1.54 1.99 0.58 1.62 16 GLN : 1.11 1.28 0.11 0.52 17 LEU : 0.88 1.19 0.02 1.08 18 GLU- : 0.68 0.94 0.05 0.55 19 ILE : 0.55 0.61 0.03 0.12 20 LYS+ : 0.40 0.74 0.03 0.63 21 PHE : 0.43 0.89 0.04 0.74 22 ARG+ : 0.61 1.45 0.13 1.30 23 LEU : 0.82 1.22 0.16 0.81 24 THR : 1.16 1.62 0.26 0.78 25 ASP- : 1.69 2.62 0.29 1.40 26 GLY : 2.07 2.17 0.73 1.04 27 SER : 1.16 1.14 0.40 0.73 28 ASP- : 0.67 0.98 0.09 0.56 29 ILE : 0.45 0.46 0.06 0.19 30 GLY : 0.60 0.59 0.08 0.12 31 PRO : 0.56 0.60 0.04 0.08 32 LYS+ : 0.62 1.31 0.04 1.03 33 ALA : 0.78 0.82 0.02 0.03 34 PHE : 0.81 1.13 0.08 0.75 35 PRO : 0.89 0.88 0.05 0.08 36 ASP- : 1.15 1.74 0.08 0.77 37 ALA : 1.02 1.09 0.15 0.35 38 THR : 0.91 1.17 0.17 0.33 39 THR : 0.68 1.00 0.13 0.62 40 VAL : 0.61 0.69 0.04 0.15 41 SER : 0.64 0.79 0.03 0.29 42 ALA : 0.52 0.54 0.04 0.08 43 LEU : 0.49 1.13 0.03 0.96 44 LYS+ : 0.54 1.70 0.03 1.47 45 GLU- : 0.53 0.85 0.04 0.56 46 THR : 0.56 0.76 0.03 0.46 47 VAL : 0.51 0.58 0.02 0.21 48 ILE : 0.50 0.70 0.03 0.46 49 SER : 0.56 0.66 0.03 0.12 50 GLU- : 0.51 1.21 0.03 1.16 51 TRP : 0.43 0.54 0.03 0.27 52 PRO : 0.56 0.58 0.03 0.04 53 ARG+ : 0.72 1.78 0.02 1.50 54 GLU- : 0.92 1.61 0.03 1.06 55 LYS+ : 0.86 1.28 0.08 0.99 56 GLU- : 1.10 1.61 0.09 0.55 57 ASN : 0.97 1.48 0.09 0.80 58 GLY : 0.60 0.58 0.13 0.17 59 PRO : 0.45 0.50 0.05 0.08 60 LYS+ : 0.55 1.28 0.12 1.05 61 THR : 0.55 0.71 0.11 0.19 62 VAL : 0.58 0.71 0.05 0.19 63 LYS+ : 0.80 1.71 0.06 1.21 64 GLU- : 0.55 0.90 0.12 0.59 65 VAL : 0.47 0.63 0.08 0.23 66 LYS+ : 0.46 1.25 0.07 1.09 67 LEU : 0.56 0.99 0.05 0.80 68 ILE : 0.66 0.68 0.07 0.13 69 SER : 0.93 1.07 0.06 0.28 70 ALA : 1.13 1.18 0.03 0.06 71 GLY : 1.10 1.12 0.03 0.04 72 LYS+ : 0.94 1.34 0.05 0.79 73 VAL : 0.81 1.02 0.06 0.56 74 LEU : 0.93 1.22 0.22 0.58 75 GLU- : 1.40 2.46 0.46 1.53 76 ASN : 1.94 2.76 0.45 1.14 77 SER : 1.72 2.07 0.45 0.87 78 LYS+ : 1.24 1.94 0.23 1.16 79 THR : 1.04 1.25 0.12 0.27 80 VAL : 1.04 1.33 0.08 0.41 81 LYS+ : 1.14 1.80 0.07 1.18 82 ASP- : 1.25 1.68 0.10 0.61 83 TYR : 1.14 1.83 0.13 1.10 84 ARG+ : 0.97 2.06 0.16 1.63 85 SER : 1.39 1.76 0.16 0.45 86 PRO : 1.99 2.17 0.21 0.44 87 VAL : 2.77 3.44 0.67 1.35 88 SER : 2.37 2.98 0.97 1.93 89 ASN : 2.15 2.88 0.57 1.45 90 LEU : 1.75 3.24 0.81 2.32 91 ALA : 1.17 1.28 0.40 0.71 92 GLY : 0.88 0.86 0.06 0.09 93 ALA : 0.71 0.72 0.03 0.04 94 VAL : 0.56 0.59 0.03 0.20 95 THR : 0.55 0.68 0.06 0.16 96 THR : 0.55 0.62 0.05 0.12 97 MET : 0.52 1.19 0.05 1.11 98 HIS+ : 0.57 1.49 0.06 1.17 99 VAL : 0.50 0.58 0.03 0.18 100 ILE : 0.43 0.60 0.04 0.34 101 ILE : 0.46 0.56 0.05 0.17 102 GLN : 0.63 1.38 0.08 1.25 103 ALA : 1.01 1.05 0.09 0.14 104 PRO : 1.46 1.65 0.14 0.22 105 VAL : 1.50 1.70 0.10 0.71 106 THR : 1.85 2.14 0.13 0.66 107 GLU- : 2.32 2.91 0.53 1.70 108 LYS+ : 3.13 5.08 0.96 2.93 109 GLU- : 3.18 4.38 1.09 2.95 110 LYS+ : 3.19 4.70 0.62 2.13 111 LYS+ : 2.79 3.47 0.35 1.96 112 PRO : 2.69 2.67 0.37 0.63 113 LYS+ : 3.60 4.71 0.64 2.46 114 GLY : 4.53 4.65 0.69 1.06 115 ASP- : 5.28 5.78 0.70 1.98 116 PRO : 6.43 6.72 0.71 1.34 117 LYS+ : 7.04 7.75 0.51 1.88 118 MET : 7.72 8.42 0.57 1.59 119 ASN : 7.31 7.70 0.86 2.77 120 LYS+ : 6.32 7.59 0.66 2.59 121 CYS : 4.94 5.08 0.64 1.28 122 VAL : 4.35 4.47 0.45 1.23 123 CYS : 5.28 5.60 0.49 1.00 124 SER : 6.54 6.80 0.43 0.94 125 VAL : 7.94 8.36 0.51 1.33 126 MET : 9.27 9.39 0.00 0.00