Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.19 29 18.5 0.55 0 4.0 0.17 0 34.0 3.38 2 4.42 28 18.4 0.51 0 3.8 0.17 0 41.8 3.63 3 4.45 31 18.6 0.56 0 3.8 0.17 0 39.1 3.49 4 4.52 30 18.9 0.58 0 5.0 0.17 0 39.3 3.93 5 4.54 29 19.0 0.55 0 4.3 0.17 0 55.6 4.53 6 4.56 33 19.0 0.55 0 4.3 0.17 0 43.0 3.40 7 4.57 29 19.1 0.56 0 3.6 0.17 0 52.6 4.96 8 4.66 29 19.7 0.56 0 4.8 0.18 0 51.2 4.81 9 4.76 32 19.7 0.52 0 4.0 0.17 0 34.5 3.49 10 4.78 34 20.2 0.55 0 4.3 0.17 0 40.6 3.95 11 4.78 32 19.8 0.55 0 3.9 0.17 0 42.5 3.61 12 4.86 33 19.5 0.59 0 3.7 0.17 0 39.3 4.50 13 4.88 32 19.1 0.54 0 4.4 0.17 2 58.3 5.06 14 5.04 31 20.5 0.56 0 4.7 0.16 1 56.7 5.10 15 5.05 33 20.6 0.55 0 4.3 0.17 0 43.2 4.24 16 5.09 33 21.3 0.56 0 4.2 0.15 0 40.4 3.79 17 5.09 33 20.9 0.56 0 4.4 0.18 0 47.3 4.56 18 5.09 32 21.3 0.57 0 5.0 0.17 0 50.7 4.36 19 5.13 37 20.7 0.54 0 5.1 0.17 0 43.5 3.44 20 5.15 31 20.4 0.55 0 4.6 0.17 0 35.7 3.10 Ave 4.78 32 19.8 0.55 0 4.3 0.17 0 44.5 4.07 +/- 0.28 2 0.9 0.02 0 0.5 0.01 0 7.2 0.62 Min 4.19 28 18.4 0.51 0 3.6 0.15 0 34.0 3.10 Max 5.15 37 21.3 0.59 0 5.1 0.18 2 58.3 5.10 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 THR 41 - HB THR 41 2.83 13 0.15 0.23 ++++*+ ++ +++ ++ Upper HA THR 11 - HB THR 11 2.68 16 0.23 0.28 +++ +++ + ++++*++++ Upper HN GLU- 3 - HA GLU- 3 2.40 19 0.22 0.30 ++++++++++++++++*++ Upper HN LEU 7 - HB3 LEU 7 3.55 1 0.09 0.23 * Upper HB2 LEU 7 - HN GLU- 8 3.73 2 0.04 0.28 + * Upper HN GLU- 19 - HB2 GLU- 19 3.08 18 0.24 0.33 +++ ++++*++ ++++++++ Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 1 0.13 0.21 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 1 0.03 0.52 * Upper HA MET 26 - HN SER 27 2.59 11 0.15 0.26 + ++ + +++ +*++ Upper HA MET 26 - HB3 MET 26 2.80 7 0.21 0.27 + + * +++ + Upper HN GLU- 36 - HB2 GLU- 36 3.24 1 0.01 0.24 * Upper HB2 LEU 37 - HN VAL 38 3.64 20 0.44 0.46 +*++++++++++++++++++ Upper HA VAL 39 - HN THR 41 3.86 16 0.21 0.27 ++++ + +++ ++++ +++* Upper HB THR 41 - HN THR 42 3.21 6 0.10 0.35 *+ ++ + + Upper HA THR 41 - HN THR 42 2.74 6 0.08 0.28 +* ++ + + Upper HA VAL 38 - HN VAL 39 3.27 20 0.32 0.33 ++*+++++++++++++++++ Upper HB2 PHE 51 - HN ASP- 52 4.29 1 0.07 0.21 * Upper HB2 GLN 56 - HN LEU 57 3.92 3 0.11 0.26 * + + Upper HN GLN 56 - HB3 GLN 56 3.33 17 0.38 0.56 + +++ + +++++++*++++ Upper HA GLN 56 - HB2 LEU 57 4.17 20 0.35 0.37 ++++++++++++++*+++++ Upper HA GLN 56 - HB3 LEU 57 4.17 20 0.36 0.39 +++++++*++++++++++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.24 7 0.12 0.32 + * + + + + + Upper HA ASP- 70 - HN LEU 71 3.21 20 0.31 0.35 ++++++++++++++++*+++ Upper HA ASP- 75 - HB3 ASP- 75 2.83 1 0.10 0.21 * Upper HN ASP- 75 - HB2 ASP- 75 3.08 7 0.11 0.35 + + + +* ++ Upper HA ARG+ 78 - HB ILE 79 3.79 20 0.29 0.34 +++++++++++++*++++++ Upper HN VAL 84 - HB VAL 84 3.30 6 0.08 0.23 + +* ++ + Upper HN ASP- 90 - HB2 ASP- 90 3.24 1 0.02 0.24 * Upper HN ASP- 90 - HB3 ASP- 90 3.24 1 0.02 0.22 * Upper HN PHE 91 - HB2 PHE 91 3.14 1 0.01 0.25 * Upper HA ASP- 52 - HN GLY 53 3.30 2 0.03 0.28 + * Upper HB3 ASP- 52 - HN GLY 53 3.33 1 0.02 0.27 * Upper HA GLU- 3 - HG2 GLU- 3 2.99 1 0.03 0.56 * Upper HN GLN 56 - HG3 GLN 56 3.83 2 0.05 0.38 * + Upper HN LYS+ 66 - HG2 LYS+ 66 4.54 1 0.09 0.31 * Upper HG LEU 50 - HA ILE 79 4.32 1 0.08 0.26 * Upper HA LYS+ 33 - HG2 GLU- 36 3.70 5 0.17 0.39 + + + * + Upper HB3 TYR 5 - QD1 LEU 7 5.60 1 0.02 0.21 * Upper HA GLU- 36 - QG2 THR 41 4.95 1 0.08 0.20 * Upper HN GLY 25 - HA MET 26 4.35 1 0.10 0.20 * Upper HA THR 10 - HN ALA 81 4.35 5 0.17 0.26 + + * ++ Upper HN ARG+ 47 - HA ALA 81 3.83 20 0.25 0.35 +++++++*++++++++++++ Upper HB3 GLN 56 - HN LEU 57 3.92 2 0.04 0.43 + * Upper HB2 ASP- 6 - HN LEU 7 4.04 14 0.22 0.40 + + ++ ++++*++++ + Upper HB3 ASP- 6 - HN LEU 7 4.04 14 0.23 0.38 + + +* +++++++++ + Upper HN LYS+ 20 - HB3 LYS+ 20 3.48 2 0.10 0.24 + * Upper HA VAL 97 - HN GLU- 98 2.62 1 0.01 0.26 * Upper HN VAL 97 - HN GLU- 98 3.89 1 0.02 0.36 * Upper HN ASP- 6 - HB3 ASP- 6 3.14 2 0.05 0.32 + * Upper HN ASP- 6 - HB2 ASP- 6 3.14 3 0.04 0.26 + * + Upper HN VAL 4 - HB VAL 4 3.14 12 0.23 0.37 + ++ + + ++ ++ +*+ Upper HB VAL 4 - HN TYR 5 3.24 1 0.15 0.22 * Upper HA LEU 68 - HN ASP- 70 3.95 10 0.19 0.29 + + + * ++++ ++ Upper HN ASP- 63 - HB3 ASP- 63 3.11 8 0.15 0.39 + + + ++*+ + Upper HB3 ASP- 83 - HN VAL 84 4.01 1 0.02 0.21 * Upper HN GLU- 36 - HB3 GLU- 36 3.24 18 0.27 0.31 +++++++ +*+++++++++ Upper HN ALA 24 - HN MET 26 4.10 2 0.14 0.25 + * Upper HN MET 26 - HN SER 27 4.20 20 0.32 0.45 ++++++*+++++++++++++ Upper HN SER 27 - HN LEU 28 4.26 1 0.13 0.21 * Upper HN ASP- 54 - HB3 ASP- 54 3.30 7 0.15 0.49 + + ++ + * + Upper HN MET 46 - HN ARG+ 47 4.23 5 0.18 0.24 + + + +* Upper HN LYS+ 66 - HB2 LYS+ 66 3.24 8 0.16 0.53 + + + + + ++ * Upper HB2 ASP- 63 - HN LYS+ 66 4.26 1 0.03 0.23 * Upper HN ASP- 52 - HB3 ASP- 52 3.42 1 0.02 0.21 * Upper HN ASP- 55 - HA ASP- 55 2.65 1 0.06 0.26 * Upper HB3 LEU 68 - HN LYS+ 69 3.67 2 0.10 0.26 + * Upper HN LEU 37 - HB2 LEU 37 3.05 20 0.23 0.25 ++++++++++++++++*+++ Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.02 0.49 * Upper HB3 GLU- 36 - HN LEU 37 3.61 7 0.15 0.24 * + + + ++ + Upper HN LYS+ 66 - HN SER 67 4.07 20 0.27 0.34 ++++++++*+++++++++++ Upper HN SER 67 - HN LYS+ 69 4.51 4 0.13 0.26 + + *+ Upper HN ASP- 105 - HN THR 106 3.70 4 0.06 0.34 + ++ * Upper HA LEU 61 - HN THR 62 2.96 4 0.15 0.26 + * ++ Upper HN GLY 53 - HN ASP- 55 4.07 10 0.14 0.29 + +++++++ *+ Upper HA TYR 100 - HN GLU- 101 2.74 1 0.02 0.38 * Upper HN GLU- 19 - HN LYS+ 20 3.83 20 0.55 0.59 +++++++++++*++++++++ Upper HN VAL 4 - HN ALA 24 4.07 1 0.14 0.26 * Upper HN ASP- 54 - HN GLN 56 3.39 10 0.15 0.32 +* +++++ ++ + Upper HN GLU- 19 - HB3 GLU- 19 3.08 20 0.41 0.46 +*++++++++++++++++++ Upper HA2 GLY 64 - HN LYS+ 66 4.45 2 0.16 0.20 * + Upper HA THR 85 - HN GLY 86 3.14 1 0.16 0.30 * Upper QA GLY 87 - HN ASP- 90 6.38 1 0.01 0.23 * Upper HN THR 42 - HN VAL 43 4.20 13 0.19 0.24 ++++++ +* +++ ++ Upper HA ASN 29 - HN ASP- 30 3.36 20 0.23 0.26 +*++++++++++++++++++ Upper HA LYS+ 34 - HN LEU 37 3.21 8 0.18 0.27 + + * + ++++ Upper HN THR 11 - HB THR 11 3.30 1 0.12 0.23 * Upper HB2 TYR 5 - HN TYR 22 5.50 1 0.01 0.21 * Upper HN GLY 53 - QB GLN 56 4.12 1 0.07 0.28 * Angle PSI TYR 5 112.00 140.00 1 1.65 5.06 * Angle PHI LEU 7 235.00 273.00 2 3.33 5.10 +* 88 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.63 +/- 0.08 A (0.48..0.84 A) Average heavy atom RMSD to mean : 1.15 +/- 0.09 A (1.04..1.40 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.91 0.99 1.02 0.81 0.82 0.87 0.87 0.83 0.83 1.00 0.96 0.99 0.97 1.05 1.14 0.98 0.77 0.98 1.09 0.67 2 1.69 0.67 0.79 0.46 0.58 0.91 0.97 0.54 1.13 0.62 1.03 0.72 1.04 1.15 1.31 1.20 0.67 1.19 0.65 0.61 3 1.76 1.42 0.73 0.78 0.64 1.14 1.05 0.66 1.06 0.45 1.01 0.60 0.97 1.10 1.28 1.15 0.69 1.05 0.58 0.61 4 1.84 1.52 1.36 0.92 0.81 1.07 1.24 0.73 1.24 0.71 1.20 0.89 1.28 1.31 1.36 1.39 0.80 1.28 0.79 0.81 5 1.58 1.31 1.70 1.78 0.56 0.73 0.85 0.63 0.91 0.74 0.83 0.79 0.88 1.01 1.20 1.05 0.63 1.05 0.82 0.52 6 1.73 1.43 1.51 1.68 1.33 0.86 0.78 0.63 0.98 0.67 0.91 0.56 0.94 1.04 1.13 1.02 0.59 1.02 0.66 0.48 7 1.61 1.54 1.80 1.77 1.20 1.50 0.84 1.00 0.81 1.01 0.67 1.04 0.87 0.85 0.82 0.90 0.97 0.96 1.06 0.63 8 1.66 1.66 1.79 1.90 1.36 1.33 1.47 1.06 0.72 1.08 0.78 0.89 0.71 0.79 0.96 0.74 1.00 0.75 1.01 0.62 9 1.60 1.22 1.33 1.46 1.49 1.48 1.71 1.74 1.11 0.62 1.08 0.81 1.12 1.23 1.36 1.23 0.42 1.16 0.78 0.65 10 1.55 2.03 1.84 2.01 1.61 1.79 1.58 1.57 1.97 1.06 0.57 1.08 0.58 0.59 0.86 0.63 0.99 0.55 1.12 0.62 11 1.73 1.42 1.33 1.40 1.64 1.62 1.66 1.78 1.41 1.85 0.96 0.69 0.97 1.10 1.23 1.13 0.67 1.05 0.57 0.59 12 1.53 1.85 1.61 1.84 1.72 1.78 1.57 1.60 1.80 1.55 1.72 0.98 0.52 0.49 0.63 0.61 0.99 0.66 0.99 0.54 13 2.02 1.74 1.59 1.65 1.58 1.56 1.64 1.63 1.74 1.89 1.65 1.86 0.92 1.08 1.19 1.05 0.84 1.06 0.60 0.60 14 1.73 1.87 1.81 2.07 1.53 1.80 1.47 1.44 2.01 1.31 1.91 1.40 1.68 0.54 0.86 0.47 1.02 0.58 1.03 0.58 15 1.68 1.72 1.49 1.78 1.73 1.83 1.67 1.65 1.73 1.62 1.73 1.16 1.88 1.43 0.67 0.63 1.16 0.63 1.07 0.68 16 1.89 2.09 1.87 1.97 2.07 2.02 1.85 1.89 2.05 1.81 2.00 1.33 1.92 1.78 1.51 0.79 1.30 0.85 1.15 0.84 17 1.75 1.82 1.76 2.04 1.54 1.60 1.46 1.43 1.88 1.48 1.89 1.48 1.70 1.18 1.37 1.79 1.13 0.49 1.18 0.70 18 1.60 1.55 1.47 1.70 1.33 1.31 1.53 1.55 1.36 1.71 1.57 1.69 1.72 1.77 1.75 2.02 1.56 1.04 0.82 0.60 19 1.94 1.90 1.66 1.91 1.72 1.81 1.70 1.61 1.88 1.59 1.87 1.54 1.50 1.41 1.40 1.56 1.35 1.71 1.11 0.67 20 1.88 1.47 1.38 1.46 1.80 1.73 1.75 1.88 1.58 2.03 1.37 1.78 1.45 1.95 1.73 1.74 1.92 1.74 1.65 0.64 mean 1.23 1.14 1.07 1.26 1.04 1.10 1.06 1.10 1.15 1.24 1.15 1.09 1.20 1.16 1.10 1.40 1.12 1.08 1.16 1.20 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.94 +/- 0.10 A (0.77..1.14 A) (heavy): 1.72 +/- 0.14 A (1.53..2.02 A) Structure 2 (bb ): 0.87 +/- 0.26 A (0.46..1.31 A) (heavy): 1.65 +/- 0.24 A (1.22..2.09 A) Structure 3 (bb ): 0.87 +/- 0.24 A (0.45..1.28 A) (heavy): 1.60 +/- 0.19 A (1.33..1.87 A) Structure 4 (bb ): 1.03 +/- 0.25 A (0.71..1.39 A) (heavy): 1.74 +/- 0.22 A (1.36..2.07 A) Structure 5 (bb ): 0.82 +/- 0.18 A (0.46..1.20 A) (heavy): 1.58 +/- 0.21 A (1.20..2.07 A) Structure 6 (bb ): 0.80 +/- 0.19 A (0.56..1.13 A) (heavy): 1.62 +/- 0.20 A (1.31..2.02 A) Structure 7 (bb ): 0.92 +/- 0.12 A (0.67..1.14 A) (heavy): 1.60 +/- 0.15 A (1.20..1.85 A) Structure 8 (bb ): 0.90 +/- 0.15 A (0.71..1.24 A) (heavy): 1.63 +/- 0.17 A (1.33..1.90 A) Structure 9 (bb ): 0.90 +/- 0.27 A (0.42..1.36 A) (heavy): 1.66 +/- 0.24 A (1.22..2.05 A) Structure 10 (bb ): 0.89 +/- 0.23 A (0.55..1.24 A) (heavy): 1.73 +/- 0.21 A (1.31..2.03 A) Structure 11 (bb ): 0.86 +/- 0.23 A (0.45..1.23 A) (heavy): 1.66 +/- 0.20 A (1.33..2.00 A) Structure 12 (bb ): 0.83 +/- 0.21 A (0.49..1.20 A) (heavy): 1.62 +/- 0.19 A (1.16..1.86 A) Structure 13 (bb ): 0.88 +/- 0.18 A (0.56..1.19 A) (heavy): 1.71 +/- 0.15 A (1.45..2.02 A) Structure 14 (bb ): 0.86 +/- 0.23 A (0.47..1.28 A) (heavy): 1.66 +/- 0.26 A (1.18..2.07 A) Structure 15 (bb ): 0.92 +/- 0.26 A (0.49..1.31 A) (heavy): 1.62 +/- 0.18 A (1.16..1.88 A) Structure 16 (bb ): 1.06 +/- 0.24 A (0.63..1.36 A) (heavy): 1.85 +/- 0.20 A (1.33..2.09 A) Structure 17 (bb ): 0.93 +/- 0.27 A (0.47..1.39 A) (heavy): 1.63 +/- 0.23 A (1.18..2.04 A) Structure 18 (bb ): 0.87 +/- 0.22 A (0.42..1.30 A) (heavy): 1.61 +/- 0.17 A (1.31..2.02 A) Structure 19 (bb ): 0.92 +/- 0.24 A (0.49..1.28 A) (heavy): 1.67 +/- 0.18 A (1.35..1.94 A) Structure 20 (bb ): 0.90 +/- 0.21 A (0.57..1.18 A) (heavy): 1.70 +/- 0.20 A (1.37..2.03 A) Mean structure (bb ): 0.63 +/- 0.08 A (0.48..0.84 A) (heavy): 1.15 +/- 0.09 A (1.04..1.40 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 3.33 3.98 0.00 0.00 2 THR : 1.66 1.96 0.31 0.92 3 GLU- : 0.55 1.47 0.41 1.10 4 VAL : 0.32 0.36 0.12 0.18 5 TYR : 0.31 2.66 0.04 2.47 6 ASP- : 0.33 1.02 0.07 0.94 7 LEU : 0.32 0.80 0.05 0.64 8 GLU- : 0.32 0.87 0.05 0.88 9 ILE : 0.31 0.56 0.05 0.33 10 THR : 0.31 0.57 0.10 0.44 11 THR : 0.33 0.36 0.04 0.08 12 ASN : 0.52 0.88 0.04 0.83 13 ALA : 0.57 0.61 0.06 0.09 14 THR : 0.48 0.53 0.06 0.19 15 ASP- : 0.52 1.04 0.08 0.66 16 PHE : 0.43 1.93 0.12 1.71 17 PRO : 0.36 0.45 0.05 0.09 18 MET : 0.28 0.70 0.04 0.52 19 GLU- : 0.34 1.16 0.03 1.01 20 LYS+ : 0.35 0.77 0.07 0.71 21 LYS+ : 0.36 0.89 0.04 0.81 22 TYR : 0.32 0.91 0.05 0.74 23 PRO : 0.31 0.34 0.04 0.05 24 ALA : 0.31 0.35 0.04 0.10 25 GLY : 0.30 0.32 0.04 0.06 26 MET : 0.37 0.72 0.08 0.49 27 SER : 0.42 0.48 0.06 0.08 28 LEU : 0.43 0.76 0.03 0.59 29 ASN : 0.46 1.06 0.03 1.07 30 ASP- : 0.45 0.79 0.03 0.56 31 LEU : 0.41 0.71 0.04 0.50 32 LYS+ : 0.39 0.95 0.03 0.91 33 LYS+ : 0.36 1.16 0.02 1.12 34 LYS+ : 0.37 0.84 0.03 0.69 35 LEU : 0.42 0.59 0.02 0.32 36 GLU- : 0.43 1.20 0.03 1.00 37 LEU : 0.41 0.48 0.02 0.08 38 VAL : 0.49 0.60 0.02 0.11 39 VAL : 0.47 0.53 0.03 0.10 40 GLY : 0.47 0.49 0.04 0.07 41 THR : 0.51 0.83 0.08 0.62 42 THR : 0.48 0.61 0.12 0.28 43 VAL : 0.42 0.52 0.05 0.11 44 ASP- : 0.35 0.74 0.02 0.56 45 SER : 0.31 0.35 0.02 0.05 46 MET : 0.27 0.74 0.04 0.63 47 ARG+ : 0.25 1.77 0.04 1.77 48 ILE : 0.23 0.46 0.04 0.34 49 GLN : 0.21 0.84 0.03 0.79 50 LEU : 0.23 0.47 0.06 0.38 51 PHE : 0.31 0.91 0.11 0.79 52 ASP- : 0.67 1.55 0.35 1.23 53 GLY : 1.26 1.34 0.60 0.89 54 ASP- : 1.37 2.46 0.70 1.32 55 ASP- : 0.68 1.29 0.29 0.82 56 GLN : 0.33 1.05 0.11 0.82 57 LEU : 0.40 0.68 0.05 0.40 58 LYS+ : 0.57 1.35 0.05 1.06 59 GLY : 0.67 0.68 0.11 0.18 60 GLU- : 0.54 1.14 0.08 0.97 61 LEU : 0.41 0.79 0.05 0.69 62 THR : 0.42 0.46 0.04 0.07 63 ASP- : 0.50 1.26 0.21 1.10 64 GLY : 0.59 0.64 0.17 0.19 65 ALA : 0.45 0.52 0.08 0.17 66 LYS+ : 0.37 0.89 0.08 0.93 67 SER : 0.39 0.47 0.07 0.19 68 LEU : 0.40 0.69 0.02 0.45 69 LYS+ : 0.37 0.97 0.01 0.84 70 ASP- : 0.36 0.71 0.02 0.55 71 LEU : 0.40 0.51 0.03 0.21 72 GLY : 0.43 0.45 0.07 0.17 73 VAL : 0.45 0.62 0.21 0.49 74 ARG+ : 0.38 1.00 0.17 0.98 75 ASP- : 0.31 1.19 0.06 1.12 76 GLY : 0.26 0.27 0.03 0.05 77 TYR : 0.25 0.79 0.03 0.73 78 ARG+ : 0.24 1.77 0.03 1.75 79 ILE : 0.24 0.37 0.02 0.27 80 HIS : 0.24 0.27 0.04 0.12 81 ALA : 0.24 0.25 0.04 0.06 82 VAL : 0.26 0.30 0.04 0.11 83 ASP- : 0.32 0.75 0.04 0.64 84 VAL : 0.41 0.77 0.04 0.63 85 THR : 0.51 0.58 0.04 0.11 86 GLY : 0.68 0.74 0.06 0.09 87 GLY : 0.80 0.82 0.19 0.33 88 ASN : 0.70 1.06 0.13 0.77 89 GLU- : 0.84 1.64 0.19 1.31 90 ASP- : 0.88 1.65 0.22 1.19 91 PHE : 0.98 2.20 0.27 1.66 92 LYS+ : 1.25 2.53 0.18 1.40 93 ASP- : 1.31 2.01 0.20 1.18 94 GLU- : 1.31 2.46 0.25 1.40 95 SER : 1.19 1.60 0.38 1.06 96 MET : 1.97 3.13 0.91 3.17 97 VAL : 3.19 4.11 0.96 2.28 98 GLU- : 3.65 4.69 0.61 3.08 99 LYS+ : 4.76 6.01 0.53 2.67 100 TYR : 5.93 6.59 0.48 3.20 101 GLU- : 7.21 8.24 0.58 2.48 102 MET : 8.18 8.66 0.74 2.65 103 SER : 9.53 9.88 0.74 1.78 104 ASP- : 10.86 10.97 0.59 2.27 105 ASP- : 12.65 13.29 0.61 2.35 106 THR : 14.26 14.40 0.60 1.75 107 TYR : 16.04 17.45 0.49 3.20 108 GLY : 17.83 17.98 0.50 0.77 109 LYS+ : 19.55 20.36 0.68 2.92 110 ARG+ : 21.44 22.10 0.64 3.16 111 THR : 23.56 23.83 0.54 1.62 112 ASP- : 25.66 25.87 0.50 2.08 113 SER : 27.88 28.10 0.58 1.56 114 VAL : 29.97 30.16 0.64 1.90 115 ARG+ : 32.13 33.08 0.64 3.34 116 ALA : 34.39 34.57 0.69 1.33 117 TRP : 36.60 36.94 0.81 3.98 118 LYS+ : 38.70 39.63 0.83 2.90 119 LYS+ : 40.92 42.10 1.10 3.29 120 LYS+ : 42.75 44.22 0.00 0.00