Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.12 60 33.6 0.59 0 2.8 0.13 1 83.9 6.32 2 9.44 63 34.1 0.54 0 3.8 0.15 1 86.4 5.86 3 9.50 59 33.8 0.64 0 4.7 0.18 2 87.5 6.28 4 9.51 61 33.6 0.61 0 4.2 0.17 2 83.7 6.79 5 9.52 61 33.9 0.61 0 3.5 0.16 2 82.6 6.62 6 9.56 60 34.4 0.66 0 3.6 0.14 1 85.3 6.34 7 9.57 61 33.8 0.63 0 3.5 0.16 2 78.9 7.09 8 9.62 63 34.9 0.65 0 3.6 0.13 1 94.0 6.89 9 9.64 59 34.0 0.63 0 3.9 0.15 1 79.0 7.08 10 9.65 60 35.0 0.60 0 3.9 0.14 1 89.2 6.55 11 9.67 62 34.5 0.54 0 3.8 0.17 1 81.2 5.99 12 9.71 60 33.7 0.63 0 3.9 0.17 1 79.4 6.24 13 9.72 60 34.2 0.66 0 4.2 0.17 1 81.3 7.57 14 9.73 63 33.4 0.65 0 3.8 0.19 1 87.6 6.16 15 9.76 61 34.9 0.65 0 3.5 0.17 1 84.1 5.87 16 9.83 64 35.3 0.63 0 3.8 0.17 1 83.0 6.28 17 9.86 61 35.2 0.63 0 3.5 0.13 1 86.4 6.29 18 9.87 59 34.2 0.65 0 4.6 0.15 1 84.0 6.75 19 9.94 63 35.4 0.62 0 4.0 0.15 1 89.1 6.17 20 9.94 62 34.0 0.68 0 4.2 0.18 1 84.8 6.01 Ave 9.66 61 34.3 0.62 0 3.8 0.16 1 84.6 6.46 +/- 0.19 1 0.6 0.04 0 0.4 0.02 0 3.7 0.44 Min 9.12 59 33.4 0.54 0 2.8 0.13 1 78.9 5.86 Max 9.94 64 35.4 0.68 0 4.7 0.19 2 94.0 7.57 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 77 - HN ASP- 78 3.30 2 0.16 0.21 + * Upper HN LYS+ 112 - HB3 LYS+ 112 2.80 20 0.39 0.40 ++++++++++*+++++++++ Upper HN GLU- 14 - HB3 GLU- 14 3.17 1 0.02 0.34 * Upper HN CYS 21 - HB3 CYS 21 3.14 1 0.01 0.20 * Upper HA ASN 28 - HN LEU 31 3.02 6 0.19 0.22 *+ ++ + + Upper HN GLN 30 - HB3 GLN 30 2.68 20 0.45 0.47 +++++++++++++++++++* Upper HB3 LEU 31 - HN GLN 32 3.17 20 0.52 0.55 ++++++++*+++++++++++ Upper HN LYS+ 33 - HA LYS+ 33 2.62 20 0.23 0.24 ++++++++++++++++*+++ Upper HB THR 39 - HN LEU 40 3.61 20 0.26 0.36 +++*++++++++++++++++ Upper HN VAL 41 - HB VAL 41 2.83 3 0.15 0.31 + + * Upper HN PHE 45 - HB3 PHE 45 3.11 1 0.09 0.21 * Upper HN PHE 60 - HA PHE 60 2.46 20 0.37 0.37 +++++++++++++++++++* Upper HA PHE 60 - HN ALA 61 3.36 20 0.22 0.23 +++++++++*++++++++++ Upper HB2 ASP- 62 - HN LEU 63 3.11 20 0.24 0.27 ++++++++++++++++++*+ Upper HB2 LEU 63 - HN ALA 64 3.21 9 0.21 0.28 + * ++ + + +++ Upper HN VAL 70 - HB VAL 70 2.59 9 0.19 0.38 + ++ + + + *+ + Upper HB2 GLU- 79 - HN LEU 80 2.96 20 0.26 0.37 ++*+++++++++++++++++ Upper HN GLU- 79 - HB3 GLU- 79 2.65 17 0.24 0.31 ++ ++++ +++++*+++++ Upper HN MET 92 - HB2 MET 92 3.24 9 0.13 0.30 * + +++ +++ + Upper HB2 MET 96 - HN PHE 97 3.42 3 0.07 0.46 *+ + Upper HN MET 96 - HB2 MET 96 3.05 9 0.24 0.47 +++ *+++ + + Upper HN MET 96 - HB3 MET 96 3.05 16 0.33 0.59 +++ + +++++*++++++ Upper HA ILE 119 - HN ALA 120 3.24 20 0.36 0.37 ++++++++++++++++++*+ Upper HN LYS+ 121 - HA LYS+ 121 2.59 14 0.20 0.23 + +++ ++ + ++++*++ Upper HB2 LYS+ 121 - HN HIS 122 3.02 1 0.15 0.21 * Upper HN HIS 122 - HB3 HIS 122 3.02 1 0.14 0.49 * Upper HB3 LEU 123 - HN ALA 124 3.67 1 0.03 0.54 * Upper HB2 PHE 72 - HN LEU 73 3.92 1 0.05 0.21 * Upper HN MET 11 - HA MET 11 2.55 6 0.15 0.26 + ++ +*+ Upper HN ALA 12 - HA ALA 12 2.46 7 0.17 0.21 + + + + ++ * Upper HN CYS 21 - HN LYS+ 74 3.11 1 0.10 0.21 * Upper HA PHE 59 - HN ASP- 62 3.05 20 0.46 0.48 +++++++*++++++++++++ Upper HN VAL 24 - HN GLU- 25 2.65 19 0.21 0.22 ++++++*++++++++++ ++ Upper HN THR 23 - HN TRP 27 3.21 1 0.15 0.20 * Upper HN LEU 31 - HN GLN 32 2.55 11 0.19 0.25 ++*+ + +++ + ++ Upper HA ASN 35 - HN GLU- 36 3.33 20 0.25 0.31 +++++++++++++++++*++ Upper HA SER 37 - HN LYS+ 38 3.05 2 0.17 0.23 + * Upper HA PRO 58 - HN ALA 61 3.14 20 0.29 0.34 +++++++++*++++++++++ Upper HA ALA 57 - HN ALA 61 3.55 20 0.32 0.35 ++++++++*+++++++++++ Upper HA ASP- 62 - HN LYS+ 65 3.21 3 0.17 0.22 + * + Upper HA LYS+ 66 - HN LEU 67 3.14 15 0.26 0.43 +++++ + ++++++* + + Upper HA LYS+ 81 - HN ALA 84 3.24 1 0.06 0.20 * Upper HN SER 82 - HN ALA 84 3.55 20 0.32 0.38 ++++++*+++++++++++++ Upper HN VAL 83 - HN SER 85 3.27 20 0.44 0.49 +++++++++*++++++++++ Upper HA TRP 87 - HN ALA 88 2.86 20 0.34 0.34 +++++++*++++++++++++ Upper HN ALA 91 - HA ALA 91 2.74 9 0.18 0.20 + + ++* +++ + Upper HA LEU 104 - HN ASP- 105 2.96 20 0.55 0.68 +++++++++++++++++++* Upper HN ASP- 113 - HN GLU- 114 2.40 11 0.19 0.23 +++*++ + + +++ Upper HA LYS+ 111 - HN ASP- 113 3.36 20 0.29 0.31 ++++++++++++++*+++++ Upper HN LEU 115 - HN GLN 116 2.40 5 0.19 0.24 + + *+ + Upper HN GLN 116 - HN SER 117 2.40 18 0.27 0.33 +*++++++++ ++++++++ Upper HA HIS 122 - HN LEU 123 3.24 1 0.18 0.20 * Upper HA LYS+ 121 - HN HIS 122 3.17 20 0.43 0.43 +++++++++++++*++++++ Upper HA THR 118 - HN LYS+ 121 2.90 3 0.18 0.21 + + * Upper HN LEU 115 - HB2 LEU 115 2.55 20 0.31 0.43 ++++++++++*+++++++++ Upper HN ASP- 76 - HB2 ASP- 76 2.80 10 0.13 0.28 ++ + + ++ * + ++ Upper HN ASP- 76 - HB3 ASP- 76 2.80 10 0.31 0.63 ++ + + *+ + + ++ Upper HA LYS+ 112 - HN ASP- 113 3.27 20 0.31 0.32 +++++++++++++++++++* Upper HB2 LYS+ 112 - HN ASP- 113 3.05 20 0.32 0.35 ++*+++++++++++++++++ Upper HB3 MET 96 - HN PHE 97 3.42 5 0.13 0.37 ++ *+ + Upper HN MET 92 - HB3 MET 92 3.24 1 0.09 0.20 * Upper HN TRP 87 - HB3 TRP 87 3.05 2 0.15 0.22 + * Upper HN SER 82 - HB2 SER 82 3.02 1 0.01 0.26 * Upper HN SER 82 - HB3 SER 82 3.02 1 0.01 0.25 * Upper HA ASP- 76 - HN ASP- 78 3.39 11 0.26 0.43 +++ + + +++ + + * Upper HB2 ASP- 76 - HN THR 77 3.76 10 0.29 0.47 ++* + + ++ + + + Upper HB3 ASP- 76 - HN THR 77 3.76 10 0.16 0.37 +++ + + ++ + + * Upper HB VAL 70 - HN LEU 71 3.45 20 0.48 0.66 ++++++++++++*+++++++ Upper HN ASN 69 - HB VAL 70 3.64 10 0.20 0.28 ++ + ++ * ++++ Upper HA LYS+ 65 - HN LYS+ 66 3.21 20 0.27 0.31 ++++++++++++++++++*+ Upper HA ALA 64 - HN LYS+ 65 3.24 20 0.32 0.33 +++++++++++++++*++++ Upper HA ASP- 62 - HN LEU 63 3.27 20 0.36 0.37 +++++++*++++++++++++ Upper HN ASP- 62 - HB3 ASP- 62 2.65 20 0.26 0.29 ++++++++*+++++++++++ Upper HB ILE 56 - HN ALA 57 3.36 4 0.18 0.23 + + *+ Upper HB2 GLN 30 - HN LEU 31 2.80 20 0.36 0.38 +*++++++++++++++++++ Upper HA GLN 30 - HN LEU 31 3.24 20 0.39 0.39 +++++++++++*++++++++ Upper HB VAL 42 - HN VAL 43 3.64 13 0.30 0.52 ++ ++ ++ *+ +++ ++ Upper HB VAL 41 - HN VAL 42 3.42 8 0.20 0.40 + ++ + + ++* Upper HN VAL 42 - HB VAL 42 2.83 8 0.21 0.45 + + ++ + * ++ Upper HN THR 39 - HB THR 39 2.46 5 0.19 0.27 + * ++ + Upper HN LYS+ 38 - HB2 LYS+ 38 3.48 1 0.04 0.21 * Upper HN LYS+ 38 - HB3 LYS+ 38 3.48 2 0.09 0.41 * + Upper HA GLU- 29 - HN GLN 30 3.30 20 0.22 0.23 +++++++++++++++*++++ Upper HA LEU 31 - HN GLN 32 3.33 20 0.29 0.29 +++++++++++++++*++++ Upper HA VAL 24 - HN TRP 27 2.90 19 0.26 0.28 +++*+++++++++++++ ++ Upper HN TRP 27 - HB2 TRP 27 2.59 9 0.18 0.30 + + +++ + * ++ Upper HB2 GLU- 25 - HN THR 26 3.14 20 0.26 0.27 ++++*+++++++++++++++ Upper HN GLU- 25 - HB3 GLU- 25 2.77 20 0.30 0.31 ++*+++++++++++++++++ Upper HN THR 23 - HN VAL 24 3.58 20 0.51 0.65 +++++++++++++++++*++ Upper HN VAL 75 - HN ASP- 76 3.64 20 0.47 0.52 ++++++++*+++++++++++ Upper HB THR 77 - HN ASP- 78 3.42 1 0.06 0.34 * Upper HN GLN 17 - HB2 GLN 17 3.14 1 0.03 0.48 * Upper HA LYS+ 33 - HN ALA 34 3.17 20 0.38 0.39 ++++++++*+++++++++++ Upper HA GLU- 79 - HN LEU 80 3.36 17 0.24 0.29 ++ ++++ ++*++++++++ Upper HA LEU 31 - HN ALA 34 2.80 1 0.17 0.21 * Upper HN PHE 97 - HA PHE 97 2.46 20 0.47 0.48 +++++*++++++++++++++ Upper HN LEU 104 - HA LEU 104 2.40 20 0.41 0.54 +++*++++++++++++++++ Upper HN LYS+ 65 - HG3 LYS+ 65 3.73 1 0.01 0.27 * Upper HN GLN 30 - HG LEU 31 3.95 18 0.23 0.25 +++*+++++++++++ +++ Upper HG LEU 115 - HN SER 117 4.57 20 0.29 0.32 ++++++++++++++++++*+ Upper QB GLN 30 - HN GLN 32 4.40 20 0.29 0.32 +++++++++++++++*++++ Upper QG LYS+ 33 - HN ALA 34 3.59 3 0.06 0.26 + + * Upper HN MET 96 - QB MET 96 2.84 1 0.12 0.21 * Upper HN LYS+ 111 - QG LYS+ 111 3.71 2 0.14 0.21 * + Angle PSI VAL 70 114.00 134.00 20 6.45 7.57 ++++++++++++*+++++++ Angle PHI THR 77 288.00 308.00 1 1.25 6.24 * Angle PSI MET 96 123.00 155.00 3 1.63 6.62 +* + 104 violated distance constraints. 3 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.70 +/- 0.15 A (0.51..1.00 A) Average heavy atom RMSD to mean : 1.15 +/- 0.14 A (0.98..1.40 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 16..123.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.91 1.54 1.34 0.78 1.13 1.50 1.32 1.23 0.54 0.75 1.43 1.04 1.25 1.48 1.29 1.26 1.32 1.14 1.70 0.97 2 1.47 1.20 0.93 0.80 0.92 0.94 1.14 1.24 0.77 0.92 0.99 0.74 0.84 1.12 0.98 0.96 0.99 0.87 1.16 0.63 3 2.14 1.79 0.86 1.31 1.14 1.18 1.14 0.78 1.49 1.44 0.75 1.18 0.93 1.01 1.03 0.87 1.00 1.35 1.17 0.86 4 1.92 1.41 1.57 1.20 1.26 1.04 1.39 1.13 1.33 1.32 1.02 0.91 1.13 1.13 1.19 1.02 1.11 1.21 1.33 0.87 5 1.20 1.56 1.98 1.89 0.99 1.24 1.19 1.10 0.57 0.54 1.09 0.90 1.05 1.33 1.16 1.23 1.11 1.05 1.31 0.76 6 1.60 1.47 1.81 1.88 1.61 0.96 0.53 0.99 0.97 1.21 0.79 0.83 0.62 0.80 0.51 0.80 0.60 0.73 0.95 0.51 7 1.99 1.48 1.77 1.59 1.80 1.64 1.03 1.27 1.28 1.55 0.87 0.83 0.90 0.73 0.79 0.88 0.74 0.84 0.74 0.72 8 1.87 1.68 1.64 1.95 1.83 1.25 1.72 1.01 1.17 1.40 0.89 0.93 0.72 0.77 0.50 0.82 0.62 0.75 0.94 0.66 9 1.78 2.04 1.59 1.98 1.73 1.66 2.03 1.66 1.23 1.26 0.98 1.09 0.98 1.02 0.97 0.90 0.98 1.19 1.32 0.79 10 1.16 1.58 2.17 2.06 1.32 1.59 2.00 1.88 1.93 0.75 1.26 0.95 1.10 1.35 1.15 1.20 1.18 0.97 1.44 0.82 11 1.32 1.55 2.04 1.92 1.30 1.86 2.13 2.01 1.91 1.46 1.32 1.13 1.24 1.55 1.38 1.36 1.36 1.26 1.62 1.00 12 2.00 1.54 1.47 1.54 1.80 1.51 1.58 1.55 1.79 2.00 1.87 0.99 0.61 0.82 0.74 0.77 0.69 1.08 0.76 0.61 13 1.71 1.29 1.83 1.45 1.75 1.57 1.46 1.62 1.85 1.78 1.80 1.62 0.94 0.88 0.82 0.89 0.72 0.65 1.09 0.55 14 1.87 1.30 1.55 1.62 1.80 1.46 1.54 1.38 1.88 1.93 1.81 1.30 1.55 0.83 0.67 0.73 0.70 0.90 0.87 0.53 15 2.04 1.58 1.63 1.59 2.03 1.44 1.49 1.38 1.78 2.07 2.11 1.42 1.36 1.48 0.70 0.67 0.71 0.79 0.85 0.67 16 1.84 1.59 1.52 1.77 1.75 1.27 1.57 1.15 1.66 1.85 1.97 1.43 1.58 1.36 1.46 0.65 0.43 0.76 0.85 0.52 17 1.99 1.63 1.47 1.69 2.04 1.70 1.58 1.52 1.72 2.06 2.10 1.49 1.59 1.47 1.46 1.44 0.79 0.94 1.11 0.60 18 1.87 1.60 1.53 1.70 1.75 1.28 1.42 1.37 1.68 1.87 1.95 1.44 1.54 1.43 1.48 1.07 1.65 0.83 0.78 0.52 19 1.74 1.34 1.92 1.69 1.81 1.53 1.53 1.44 1.99 1.72 1.83 1.65 1.14 1.47 1.37 1.51 1.63 1.68 1.00 0.63 20 2.22 1.62 1.59 1.79 1.87 1.53 1.36 1.51 1.89 2.08 2.16 1.36 1.65 1.50 1.50 1.41 1.72 1.30 1.66 0.84 mean 1.32 0.99 1.25 1.25 1.24 1.00 1.16 1.07 1.35 1.36 1.40 1.06 1.04 1.01 1.09 0.98 1.18 1.01 1.08 1.17 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.21 +/- 0.30 A (0.54..1.70 A) (heavy): 1.78 +/- 0.30 A (1.16..2.22 A) Structure 2 (bb ): 0.97 +/- 0.14 A (0.74..1.24 A) (heavy): 1.55 +/- 0.17 A (1.29..2.04 A) Structure 3 (bb ): 1.12 +/- 0.23 A (0.75..1.54 A) (heavy): 1.74 +/- 0.22 A (1.47..2.17 A) Structure 4 (bb ): 1.15 +/- 0.16 A (0.86..1.39 A) (heavy): 1.74 +/- 0.19 A (1.41..2.06 A) Structure 5 (bb ): 1.05 +/- 0.23 A (0.54..1.33 A) (heavy): 1.73 +/- 0.24 A (1.20..2.04 A) Structure 6 (bb ): 0.88 +/- 0.22 A (0.51..1.26 A) (heavy): 1.56 +/- 0.18 A (1.25..1.88 A) Structure 7 (bb ): 1.02 +/- 0.25 A (0.73..1.55 A) (heavy): 1.67 +/- 0.23 A (1.36..2.13 A) Structure 8 (bb ): 0.96 +/- 0.27 A (0.50..1.40 A) (heavy): 1.60 +/- 0.24 A (1.15..2.01 A) Structure 9 (bb ): 1.09 +/- 0.15 A (0.78..1.32 A) (heavy): 1.82 +/- 0.14 A (1.59..2.04 A) Structure 10 (bb ): 1.09 +/- 0.27 A (0.54..1.49 A) (heavy): 1.82 +/- 0.28 A (1.16..2.17 A) Structure 11 (bb ): 1.23 +/- 0.29 A (0.54..1.62 A) (heavy): 1.85 +/- 0.26 A (1.30..2.16 A) Structure 12 (bb ): 0.94 +/- 0.22 A (0.61..1.43 A) (heavy): 1.60 +/- 0.21 A (1.30..2.00 A) Structure 13 (bb ): 0.92 +/- 0.14 A (0.65..1.18 A) (heavy): 1.59 +/- 0.19 A (1.14..1.85 A) Structure 14 (bb ): 0.90 +/- 0.19 A (0.61..1.25 A) (heavy): 1.56 +/- 0.20 A (1.30..1.93 A) Structure 15 (bb ): 0.97 +/- 0.28 A (0.67..1.55 A) (heavy): 1.61 +/- 0.26 A (1.36..2.11 A) Structure 16 (bb ): 0.87 +/- 0.28 A (0.43..1.38 A) (heavy): 1.54 +/- 0.24 A (1.07..1.97 A) Structure 17 (bb ): 0.94 +/- 0.21 A (0.65..1.36 A) (heavy): 1.68 +/- 0.21 A (1.44..2.10 A) Structure 18 (bb ): 0.88 +/- 0.25 A (0.43..1.36 A) (heavy): 1.56 +/- 0.23 A (1.07..1.95 A) Structure 19 (bb ): 0.96 +/- 0.20 A (0.65..1.35 A) (heavy): 1.61 +/- 0.21 A (1.14..1.99 A) Structure 20 (bb ): 1.10 +/- 0.29 A (0.74..1.70 A) (heavy): 1.67 +/- 0.27 A (1.30..2.22 A) Mean structure (bb ): 0.70 +/- 0.15 A (0.51..1.00 A) (heavy): 1.15 +/- 0.14 A (0.98..1.40 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 18.55 19.21 0.00 0.00 2 GLY : 16.47 16.37 0.62 0.95 3 HIS : 14.50 14.64 0.69 2.96 4 HIS : 12.73 13.07 0.57 2.41 5 HIS : 10.90 11.34 0.70 3.27 6 HIS : 9.43 9.73 0.63 2.90 7 HIS : 7.99 8.44 0.57 3.01 8 HIS : 6.72 7.42 0.58 3.02 9 LEU : 5.60 5.86 0.49 1.86 10 GLU- : 4.73 5.48 0.44 2.17 11 MET : 4.18 4.92 0.48 1.76 12 ALA : 3.46 3.57 0.37 0.67 13 SER : 2.79 3.07 0.41 1.14 14 GLU- : 2.19 3.15 0.40 1.68 15 GLU- : 1.68 2.10 0.38 1.15 16 GLY : 1.39 1.42 0.10 0.12 17 GLN : 1.00 1.59 0.08 1.05 18 VAL : 0.68 0.81 0.06 0.33 19 ILE : 0.53 0.67 0.09 0.21 20 ALA : 0.49 0.50 0.03 0.06 21 CYS : 0.44 0.51 0.04 0.14 22 HIS : 0.60 0.95 0.02 0.56 23 THR : 0.66 0.73 0.03 0.07 24 VAL : 0.69 0.91 0.01 0.50 25 GLU- : 0.72 1.21 0.01 0.90 26 THR : 0.63 0.66 0.01 0.03 27 TRP : 0.49 1.10 0.02 0.88 28 ASN : 0.50 0.60 0.02 0.13 29 GLU- : 0.58 1.39 0.01 1.06 30 GLN : 0.55 1.17 0.02 0.96 31 LEU : 0.48 0.52 0.02 0.05 32 GLN : 0.54 0.91 0.02 0.64 33 LYS+ : 0.53 1.77 0.02 1.79 34 ALA : 0.45 0.46 0.04 0.09 35 ASN : 0.53 0.69 0.03 0.33 36 GLU- : 0.57 1.43 0.04 1.24 37 SER : 0.48 0.51 0.04 0.12 38 LYS+ : 0.41 1.20 0.03 1.11 39 THR : 0.37 0.72 0.04 0.57 40 LEU : 0.42 0.60 0.05 0.30 41 VAL : 0.35 0.53 0.05 0.30 42 VAL : 0.33 0.80 0.05 0.74 43 VAL : 0.36 0.48 0.05 0.16 44 ASP- : 0.32 0.72 0.08 0.59 45 PHE : 0.41 0.89 0.07 0.75 46 THR : 0.58 0.74 0.15 0.35 47 ALA : 0.63 0.65 0.09 0.09 48 SER : 0.82 1.03 0.05 0.51 49 TRP : 0.86 1.31 0.24 1.11 50 CYSS : 0.62 0.90 0.21 0.61 51 GLY : 0.54 0.55 0.10 0.13 52 PRO : 0.53 0.56 0.02 0.04 53 CYSS : 0.45 0.47 0.01 0.02 54 ARG+ : 0.61 2.56 0.02 2.25 55 PHE : 0.66 1.20 0.04 0.69 56 ILE : 0.44 0.43 0.04 0.14 57 ALA : 0.56 0.60 0.01 0.02 58 PRO : 0.63 0.67 0.01 0.02 59 PHE : 0.46 0.85 0.01 0.61 60 PHE : 0.46 0.94 0.01 0.72 61 ALA : 0.65 0.70 0.01 0.02 62 ASP- : 0.59 0.83 0.02 0.54 63 LEU : 0.64 0.70 0.02 0.07 64 ALA : 0.88 0.94 0.02 0.03 65 LYS+ : 0.96 1.95 0.04 1.58 66 LYS+ : 1.05 1.54 0.15 1.05 67 LEU : 1.22 2.54 0.42 1.72 68 PRO : 1.01 1.48 0.41 0.84 69 ASN : 0.63 1.46 0.13 1.23 70 VAL : 0.42 0.52 0.05 0.20 71 LEU : 0.34 0.96 0.07 0.81 72 PHE : 0.32 1.09 0.05 0.85 73 LEU : 0.31 0.73 0.06 0.62 74 LYS+ : 0.28 0.88 0.05 0.78 75 VAL : 0.32 0.43 0.02 0.07 76 ASP- : 0.37 1.40 0.08 1.24 77 THR : 0.61 0.81 0.04 0.34 78 ASP- : 0.67 0.96 0.04 0.62 79 GLU- : 0.69 1.40 0.18 0.99 80 LEU : 0.55 0.81 0.10 0.49 81 LYS+ : 0.61 1.22 0.03 1.15 82 SER : 0.70 0.84 0.02 0.20 83 VAL : 0.65 0.68 0.01 0.05 84 ALA : 0.53 0.53 0.01 0.02 85 SER : 0.69 0.81 0.02 0.29 86 ASP- : 0.85 1.18 0.02 0.62 87 TRP : 0.73 0.84 0.02 0.32 88 ALA : 0.69 0.72 0.03 0.05 89 ILE : 0.55 0.59 0.04 0.15 90 GLN : 0.64 1.28 0.06 1.04 91 ALA : 0.67 0.80 0.11 0.24 92 MET : 0.45 1.41 0.13 1.39 93 PRO : 0.44 0.49 0.04 0.07 94 THR : 0.39 0.47 0.08 0.16 95 PHE : 0.36 1.21 0.04 1.20 96 MET : 0.30 0.97 0.08 0.97 97 PHE : 0.34 0.77 0.07 0.69 98 LEU : 0.52 1.20 0.03 1.11 99 LYS+ : 0.76 1.02 0.10 0.58 100 GLU- : 1.17 1.59 0.07 1.05 101 GLY : 1.06 1.06 0.06 0.07 102 LYS+ : 0.69 1.38 0.05 0.99 103 ILE : 0.43 0.87 0.14 0.63 104 LEU : 0.51 1.09 0.23 0.92 105 ASP- : 0.56 1.62 0.16 0.91 106 LYS+ : 0.47 1.45 0.13 1.03 107 VAL : 0.37 0.49 0.07 0.13 108 VAL : 0.45 0.79 0.08 0.51 109 GLY : 0.40 0.40 0.07 0.12 110 ALA : 0.36 0.38 0.05 0.06 111 LYS+ : 0.40 0.96 0.02 0.73 112 LYS+ : 0.46 0.74 0.03 0.59 113 ASP- : 0.56 0.97 0.03 0.64 114 GLU- : 0.62 1.23 0.04 1.01 115 LEU : 0.61 0.69 0.02 0.07 116 GLN : 0.67 1.23 0.02 0.92 117 SER : 0.73 0.83 0.02 0.30 118 THR : 0.93 1.03 0.02 0.10 119 ILE : 1.06 1.15 0.02 0.27 120 ALA : 1.05 1.06 0.02 0.02 121 LYS+ : 1.17 1.38 0.02 0.74 122 HIS : 1.46 1.81 0.04 0.33 123 LEU : 1.45 1.58 0.10 0.39 124 ALA : 1.75 1.94 0.00 0.00