Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.56 12 3.7 0.16 0 1.8 0.16 0 10.6 1.42 2 0.61 10 4.1 0.25 0 1.8 0.16 0 15.1 1.67 3 0.68 13 4.7 0.16 0 2.2 0.16 0 18.6 1.99 4 0.68 12 4.4 0.26 0 1.7 0.16 1 10.4 2.11 5 0.69 11 4.3 0.31 0 1.6 0.15 0 9.8 1.78 6 0.70 12 4.4 0.25 0 2.0 0.16 0 10.5 1.72 7 0.79 9 3.5 0.39 0 1.9 0.19 0 6.9 1.34 8 0.81 12 4.5 0.17 1 2.1 0.24 2 19.5 6.25 9 0.88 18 5.9 0.31 0 2.3 0.16 0 24.0 1.81 10 0.95 11 4.5 0.29 0 3.0 0.19 4 28.0 5.69 11 0.98 14 5.1 0.27 0 2.5 0.16 1 22.2 7.82 12 0.99 15 5.4 0.42 1 2.5 0.21 0 17.1 1.74 13 1.05 17 5.4 0.31 1 2.8 0.21 1 17.6 3.18 14 1.06 15 5.2 0.50 0 1.9 0.17 1 15.4 2.40 15 1.07 13 4.4 0.23 0 2.8 0.16 3 25.8 8.07 16 1.09 17 5.8 0.33 1 2.8 0.21 1 16.2 2.37 17 1.12 23 6.1 0.21 0 2.7 0.20 5 34.7 5.51 18 1.12 16 5.7 0.40 0 2.9 0.16 0 11.4 1.59 19 1.12 11 4.8 0.24 0 3.3 0.17 3 25.1 7.25 20 1.13 16 5.8 0.25 1 3.2 0.23 2 26.3 6.66 Ave 0.90 14 4.9 0.29 0 2.4 0.18 1 18.3 3.62 +/- 0.19 3 0.7 0.09 0 0.5 0.03 1 7.2 2.39 Min 0.56 9 3.5 0.16 0 1.6 0.15 0 6.9 1.34 Max 1.13 23 6.1 0.50 1 3.3 0.24 5 34.7 8.07 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 2.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HB VAL 84 2.86 7 0.05 0.16 *+ + +++ + Upper HB3 LEU 68 - HN LYS+ 69 3.70 4 0.06 0.16 *+ + + Upper HB THR 85 - HN GLY 86 3.92 1 0.01 0.10 * Upper HN VAL 4 - HB VAL 4 3.36 17 0.13 0.21 + ++++++++++++ +*+ + Upper HB VAL 4 - HN TYR 5 3.39 2 0.06 0.12 * + Upper HB2 LEU 7 - HN GLU- 8 4.04 1 0.02 0.10 * Upper HA LEU 7 - HN GLY 76 4.14 1 0.01 0.12 * Upper HN ASN 12 - HB2 ASN 12 3.52 2 0.07 0.11 + * Upper HN ALA 13 - HA ALA 13 2.80 2 0.08 0.11 * + Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 2 0.04 0.40 + * Upper HA ALA 24 - HN GLY 25 3.24 1 0.02 0.11 * Upper HB2 MET 26 - HN SER 27 3.89 2 0.03 0.23 + * Upper HN LYS+ 34 - HB3 LYS+ 34 3.02 1 0.01 0.11 * Upper HA LYS+ 32 - HB3 LEU 35 3.67 1 0.06 0.12 * Upper HB2 LEU 35 - HN GLU- 36 4.17 1 0.01 0.14 * Upper HN GLU- 36 - HB3 GLU- 36 3.36 1 0.04 0.11 * Upper HB VAL 43 - HN ASP- 44 3.27 1 0.01 0.15 * Upper HN GLN 56 - HB2 GLN 56 3.58 1 0.02 0.16 * Upper HN GLN 56 - HB3 GLN 56 3.58 3 0.05 0.31 ++* Upper HB THR 62 - HN ASP- 63 4.51 5 0.04 0.19 + * + ++ Upper HA SER 27 - HA2 GLY 64 4.57 2 0.06 0.14 +* Upper HN LYS+ 66 - HB2 LYS+ 66 3.61 12 0.11 0.21 + +++ ++ + + *+++ Upper HA ARG+ 74 - HN ASP- 75 2.83 1 0.01 0.10 * Upper HB3 ARG+ 74 - HN ASP- 75 3.21 1 0.01 0.25 * Upper HN ASP- 75 - HB2 ASP- 75 3.30 14 0.11 0.18 ++ +++*+ + ++++ ++ Upper HN ASP- 75 - HB3 ASP- 75 3.30 3 0.02 0.19 * ++ Upper HB ILE 9 - HN THR 10 3.95 1 0.04 0.13 * Upper HN ASP- 83 - HB2 ASP- 83 3.27 1 0.05 0.10 * Upper HN ASP- 83 - HB3 ASP- 83 3.27 1 0.06 0.11 * Upper HA ASP- 52 - HN GLY 53 3.30 3 0.04 0.31 + * + Upper HA LYS+ 33 - HB3 GLU- 36 3.45 11 0.08 0.16 + + *+ ++ +++ ++ Upper HA LYS+ 32 - HB2 LEU 35 3.67 1 0.01 0.25 * Upper HB3 PRO 23 - HN MET 26 4.23 4 0.07 0.20 * +++ Upper HA LYS+ 34 - HB2 LEU 37 3.27 1 0.02 0.10 * Upper HA LEU 61 - HG LEU 61 3.83 1 0.01 0.11 * Upper HN LEU 68 - HG LEU 68 3.11 3 0.03 0.18 + * + Upper HN GLU- 36 - HG3 GLU- 36 4.51 1 0.01 0.13 * Upper HG LEU 50 - HA TYR 77 5.50 1 0.02 0.18 * Upper HG LEU 57 - HA2 GLY 59 5.50 1 0.01 0.14 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.92 4 0.04 0.14 + * + + Upper HG LEU 50 - HA VAL 73 4.38 1 0.03 0.26 * Upper HG LEU 57 - HA LYS+ 58 5.50 1 0.01 0.24 * Upper HA LYS+ 33 - HG2 GLU- 36 4.29 3 0.06 0.28 + * + Upper HA LYS+ 33 - HG3 GLU- 36 4.29 1 0.03 0.10 * Upper HB3 TYR 5 - QD1 LEU 7 6.12 1 0.01 0.14 * Upper HA GLN 56 - HN LEU 57 2.65 1 0.01 0.11 * Upper HN TYR 5 - HN ALA 24 3.95 2 0.03 0.29 * + Upper HN LEU 7 - HB3 LEU 7 3.55 3 0.05 0.15 + * + Upper HB2 ASP- 6 - HN LEU 7 4.04 4 0.04 0.20 ++ +* Upper HB3 ASP- 6 - HN LEU 7 4.04 4 0.04 0.17 +* ++ Upper HN ASP- 6 - HB3 ASP- 6 3.24 10 0.10 0.26 ++ +++ + +*++ Upper HN TYR 5 - HA PRO 23 3.58 2 0.02 0.12 + * Upper HB2 ASP- 83 - HN VAL 84 4.20 1 0.01 0.12 * Upper HN MET 26 - HN LEU 68 4.17 3 0.04 0.12 + +* Upper HN ASP- 90 - HB3 ASP- 90 3.39 1 0.01 0.10 * Upper HN VAL 73 - HB VAL 73 3.08 1 0.02 0.42 * Upper HB2 ASP- 70 - HN LEU 71 3.64 1 0.04 0.10 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 2 0.03 0.34 * + Upper HA ASP- 6 - HN LYS+ 21 4.51 1 0.04 0.14 * Upper HN ASP- 52 - HB3 ASP- 52 3.42 6 0.04 0.17 +* ++ + + Upper HB2 LEU 28 - HN ASN 29 3.55 1 0.05 0.14 * Upper HN ASP- 55 - HA ASP- 55 2.68 2 0.05 0.18 * + Upper HB2 ARG+ 74 - HN ASP- 75 3.21 1 0.02 0.33 * Upper HB THR 11 - HN ASN 12 2.90 15 0.10 0.12 + ++++++*+++++++ Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.03 0.50 * Upper HA LEU 61 - HN THR 62 2.96 10 0.09 0.20 + ++ + + +++*+ Upper HB2 ASP- 63 - HN GLY 64 4.07 4 0.03 0.13 + ++ * Upper HA THR 41 - HN THR 42 2.83 3 0.03 0.17 * + + Upper HB THR 41 - HN THR 42 3.21 3 0.05 0.31 + * + Upper HB THR 10 - HN THR 11 2.83 5 0.05 0.16 ++* + + Upper HB2 ASP- 52 - HN GLY 53 3.24 7 0.07 0.23 * + + + + + + Upper HN GLY 53 - HN ASP- 54 3.39 3 0.02 0.14 + * + Upper HN LEU 28 - HN LYS+ 66 4.35 6 0.07 0.16 ++ + +*+ Upper HN VAL 4 - HN ALA 24 4.07 2 0.06 0.12 + * Upper HN LEU 50 - HN LEU 61 4.01 1 0.03 0.18 * Upper HN SER 67 - HN LYS+ 69 4.51 4 0.06 0.16 + ++* Upper HA TYR 5 - HN GLY 76 4.94 2 0.05 0.17 + * Upper HN VAL 82 - HN ASP- 83 4.20 2 0.06 0.10 +* Upper HA LEU 35 - HN VAL 39 4.07 2 0.02 0.12 + * Upper QA GLY 87 - HN ASP- 90 6.38 2 0.02 0.17 + * Upper HA LYS+ 34 - HN LEU 37 3.21 13 0.10 0.22 +++ ++ ++ +++* + + Upper HN THR 11 - HB THR 11 3.30 1 0.05 0.10 * Upper HB2 GLU- 8 - HN ILE 9 4.20 1 0.02 0.11 * Upper HN ARG+ 74 - HN ASP- 75 4.45 4 0.07 0.20 + * ++ Upper HB3 ASP- 75 - HN GLY 76 3.64 1 0.03 0.10 * Upper HN ASP- 6 - HG LEU 7 5.50 2 0.03 0.23 * + Upper HN LYS+ 32 - HE2 LYS+ 32 5.50 1 0.01 0.12 * Upper HB2 TYR 5 - HN TYR 22 5.50 1 0.01 0.14 * Upper HB3 TYR 5 - HN TYR 22 5.50 1 0.01 0.12 * Upper QG2 THR 10 - HN ASN 12 6.53 4 0.05 0.12 + + * + VdW HN ASP- 6 - CG ASP- 6 2.35 3 0.09 0.21 ++ * VdW O LEU 61 - OG1 THR 62 2.40 2 0.05 0.24 * + Angle PHI TYR 5 236.00 262.00 1 0.96 2.37 * Angle PSI TYR 5 112.00 140.00 4 1.16 5.69 * + + + Angle PSI ASP- 6 116.00 142.00 4 1.03 3.86 + * + + Angle PHI LEU 7 235.00 273.00 3 0.83 2.79 + + * Angle PSI LEU 7 129.00 155.00 2 0.75 2.56 * + Angle PSI LYS+ 34 317.00 339.00 1 0.50 2.40 * Angle PSI GLN 49 140.00 160.00 1 0.55 3.18 * Angle PHI THR 62 83.00 103.00 5 1.80 8.07 + + * ++ Angle PSI LEU 68 314.00 334.00 1 0.45 2.58 * Angle PSI ASN 88 124.00 160.00 2 0.33 3.48 + * 90 violated distance constraints. 2 violated van der Waals constraints. 10 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.60 +/- 0.10 A (0.45..0.87 A) Average heavy atom RMSD to mean : 1.11 +/- 0.12 A (0.96..1.45 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 0.71 0.55 0.73 0.99 0.89 0.74 0.84 0.67 0.78 0.82 0.78 1.02 0.80 0.93 0.81 0.99 0.82 0.87 0.88 0.53 2 1.40 0.70 0.85 0.81 0.89 0.88 0.76 0.74 0.87 0.77 1.03 1.03 0.76 0.88 0.75 0.83 0.96 0.92 0.81 0.56 3 1.32 1.57 0.69 0.91 0.77 0.82 0.63 0.52 0.73 0.70 0.81 1.05 0.75 1.01 0.64 0.88 0.83 0.89 0.85 0.47 4 1.37 1.59 1.52 0.84 0.60 0.75 0.68 0.67 0.81 0.58 0.80 1.16 0.87 1.06 0.89 0.87 0.60 0.93 0.99 0.52 5 1.47 1.40 1.68 1.46 0.94 0.89 0.87 0.88 0.88 0.83 1.01 1.15 0.90 0.88 0.87 0.96 0.91 1.00 1.03 0.67 6 1.45 1.64 1.57 1.42 1.54 1.03 0.65 0.78 0.93 0.53 0.94 0.99 0.88 1.04 0.91 0.70 0.65 1.01 1.01 0.58 7 1.29 1.48 1.58 1.36 1.43 1.62 0.98 0.70 0.70 0.96 0.79 1.23 0.84 0.96 0.96 1.09 0.77 0.73 0.82 0.61 8 1.45 1.32 1.44 1.46 1.58 1.43 1.52 0.75 0.95 0.54 0.89 0.99 0.75 1.05 0.66 0.80 0.89 1.09 0.89 0.54 9 1.45 1.50 1.28 1.53 1.66 1.68 1.54 1.48 0.59 0.73 0.94 1.05 0.74 0.99 0.76 0.91 0.71 0.67 0.71 0.45 10 1.44 1.59 1.44 1.55 1.58 1.64 1.34 1.64 1.40 0.96 0.89 1.20 0.92 1.03 0.90 0.91 0.81 0.67 0.91 0.60 11 1.38 1.34 1.53 1.28 1.37 1.40 1.56 1.37 1.47 1.75 0.89 0.96 0.74 0.99 0.78 0.82 0.73 1.07 0.93 0.52 12 1.37 1.53 1.58 1.56 1.53 1.52 1.46 1.46 1.68 1.64 1.47 1.12 0.95 1.05 0.88 0.98 0.83 1.09 1.08 0.69 13 1.92 1.82 1.80 1.95 2.07 1.89 2.00 1.79 1.80 1.91 1.88 1.92 1.03 1.01 0.93 1.16 1.09 1.30 1.11 0.87 14 1.55 1.46 1.41 1.79 1.64 1.74 1.59 1.55 1.30 1.55 1.53 1.66 1.88 0.65 0.76 0.79 0.84 0.78 0.75 0.52 15 1.57 1.60 1.59 1.75 1.53 1.74 1.55 1.77 1.61 1.56 1.69 1.71 1.77 1.26 1.04 0.87 0.95 0.83 0.99 0.71 16 1.52 1.48 1.58 1.64 1.65 1.53 1.61 1.30 1.68 1.73 1.51 1.54 1.72 1.70 1.80 0.97 1.03 1.09 0.89 0.60 17 1.59 1.52 1.46 1.70 1.63 1.51 1.73 1.59 1.63 1.56 1.60 1.66 1.89 1.47 1.44 1.75 0.89 0.96 1.06 0.66 18 1.65 1.75 1.58 1.58 1.73 1.64 1.47 1.78 1.51 1.51 1.68 1.75 1.86 1.63 1.52 1.86 1.69 0.84 0.92 0.57 19 1.59 1.73 1.60 1.71 1.79 1.81 1.46 1.76 1.34 1.30 1.87 1.88 1.97 1.45 1.38 1.89 1.71 1.40 0.77 0.68 20 1.84 1.76 1.77 1.84 1.99 1.95 1.83 1.81 1.68 1.73 1.85 2.02 1.82 1.78 1.85 1.85 1.85 1.79 1.60 0.66 mean 0.96 1.03 1.01 1.07 1.12 1.12 1.03 1.03 1.01 1.06 1.04 1.14 1.45 1.06 1.12 1.16 1.14 1.16 1.16 1.38 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.82 +/- 0.12 A (0.55..1.02 A) (heavy): 1.51 +/- 0.16 A (1.29..1.92 A) Structure 2 (bb ): 0.84 +/- 0.10 A (0.70..1.03 A) (heavy): 1.55 +/- 0.14 A (1.32..1.82 A) Structure 3 (bb ): 0.78 +/- 0.14 A (0.52..1.05 A) (heavy): 1.54 +/- 0.13 A (1.28..1.80 A) Structure 4 (bb ): 0.81 +/- 0.16 A (0.58..1.16 A) (heavy): 1.58 +/- 0.18 A (1.28..1.95 A) Structure 5 (bb ): 0.92 +/- 0.08 A (0.81..1.15 A) (heavy): 1.62 +/- 0.18 A (1.37..2.07 A) Structure 6 (bb ): 0.85 +/- 0.16 A (0.53..1.04 A) (heavy): 1.62 +/- 0.16 A (1.40..1.95 A) Structure 7 (bb ): 0.88 +/- 0.14 A (0.70..1.23 A) (heavy): 1.55 +/- 0.17 A (1.29..2.00 A) Structure 8 (bb ): 0.82 +/- 0.15 A (0.54..1.09 A) (heavy): 1.55 +/- 0.16 A (1.30..1.81 A) Structure 9 (bb ): 0.76 +/- 0.14 A (0.52..1.05 A) (heavy): 1.54 +/- 0.14 A (1.28..1.80 A) Structure 10 (bb ): 0.87 +/- 0.14 A (0.59..1.20 A) (heavy): 1.57 +/- 0.15 A (1.30..1.91 A) Structure 11 (bb ): 0.81 +/- 0.15 A (0.53..1.07 A) (heavy): 1.55 +/- 0.19 A (1.28..1.88 A) Structure 12 (bb ): 0.94 +/- 0.11 A (0.78..1.12 A) (heavy): 1.63 +/- 0.17 A (1.37..2.02 A) Structure 13 (bb ): 1.08 +/- 0.10 A (0.93..1.30 A) (heavy): 1.88 +/- 0.09 A (1.72..2.07 A) Structure 14 (bb ): 0.82 +/- 0.09 A (0.65..1.03 A) (heavy): 1.58 +/- 0.16 A (1.26..1.88 A) Structure 15 (bb ): 0.96 +/- 0.10 A (0.65..1.06 A) (heavy): 1.61 +/- 0.15 A (1.26..1.85 A) Structure 16 (bb ): 0.87 +/- 0.12 A (0.64..1.09 A) (heavy): 1.65 +/- 0.15 A (1.30..1.89 A) Structure 17 (bb ): 0.92 +/- 0.11 A (0.70..1.16 A) (heavy): 1.63 +/- 0.13 A (1.44..1.89 A) Structure 18 (bb ): 0.84 +/- 0.12 A (0.60..1.09 A) (heavy): 1.65 +/- 0.13 A (1.40..1.86 A) Structure 19 (bb ): 0.92 +/- 0.17 A (0.67..1.30 A) (heavy): 1.64 +/- 0.21 A (1.30..1.97 A) Structure 20 (bb ): 0.92 +/- 0.12 A (0.71..1.11 A) (heavy): 1.82 +/- 0.10 A (1.60..2.02 A) Mean structure (bb ): 0.60 +/- 0.10 A (0.45..0.87 A) (heavy): 1.11 +/- 0.12 A (0.96..1.45 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.25 2.02 0.00 0.00 2 THR : 0.78 1.24 0.13 0.78 3 GLU- : 0.48 0.91 0.13 0.70 4 VAL : 0.38 0.43 0.06 0.09 5 TYR : 0.38 2.53 0.05 2.45 6 ASP- : 0.41 1.16 0.08 1.05 7 LEU : 0.40 1.08 0.05 0.93 8 GLU- : 0.37 0.86 0.04 0.61 9 ILE : 0.31 0.54 0.05 0.33 10 THR : 0.31 0.59 0.10 0.51 11 THR : 0.29 0.32 0.03 0.04 12 ASN : 0.43 0.87 0.02 0.72 13 ALA : 0.51 0.55 0.02 0.04 14 THR : 0.43 0.48 0.05 0.16 15 ASP- : 0.37 0.93 0.03 0.83 16 PHE : 0.36 1.69 0.04 1.58 17 PRO : 0.34 0.37 0.02 0.02 18 MET : 0.35 0.81 0.07 0.63 19 GLU- : 0.39 0.97 0.06 0.87 20 LYS+ : 0.38 0.86 0.05 0.82 21 LYS+ : 0.39 1.08 0.06 1.00 22 TYR : 0.42 1.00 0.08 0.76 23 PRO : 0.37 0.40 0.04 0.06 24 ALA : 0.35 0.42 0.06 0.15 25 GLY : 0.33 0.38 0.08 0.13 26 MET : 0.37 0.82 0.08 0.56 27 SER : 0.40 0.44 0.06 0.12 28 LEU : 0.48 0.85 0.02 0.65 29 ASN : 0.54 0.88 0.03 0.57 30 ASP- : 0.48 0.84 0.04 0.61 31 LEU : 0.44 0.77 0.04 0.56 32 LYS+ : 0.48 1.04 0.03 1.06 33 LYS+ : 0.45 0.67 0.02 0.48 34 LYS+ : 0.41 1.02 0.01 0.96 35 LEU : 0.44 0.64 0.02 0.24 36 GLU- : 0.46 1.50 0.02 1.30 37 LEU : 0.42 0.52 0.05 0.18 38 VAL : 0.53 0.61 0.04 0.10 39 VAL : 0.54 0.58 0.04 0.11 40 GLY : 0.52 0.53 0.05 0.08 41 THR : 0.55 0.72 0.08 0.39 42 THR : 0.54 0.71 0.14 0.40 43 VAL : 0.72 0.94 0.07 0.25 44 ASP- : 0.76 1.21 0.10 0.61 45 SER : 0.52 0.59 0.11 0.16 46 MET : 0.49 0.94 0.09 0.77 47 ARG+ : 0.40 1.26 0.06 1.10 48 ILE : 0.37 0.61 0.05 0.46 49 GLN : 0.26 0.97 0.03 0.96 50 LEU : 0.29 0.67 0.05 0.53 51 PHE : 0.37 0.98 0.13 0.86 52 ASP- : 0.69 1.85 0.45 1.69 53 GLY : 1.62 1.77 0.47 0.64 54 ASP- : 1.49 2.15 0.46 1.30 55 ASP- : 1.16 1.73 0.33 0.95 56 GLN : 0.89 1.51 0.20 0.90 57 LEU : 0.69 0.88 0.05 0.50 58 LYS+ : 0.55 1.21 0.07 0.81 59 GLY : 0.61 0.60 0.16 0.21 60 GLU- : 0.46 0.92 0.08 0.72 61 LEU : 0.43 1.05 0.09 0.94 62 THR : 0.57 0.90 0.07 0.52 63 ASP- : 0.55 1.05 0.33 1.00 64 GLY : 0.51 0.50 0.24 0.27 65 ALA : 0.54 0.58 0.03 0.05 66 LYS+ : 0.44 0.88 0.05 0.68 67 SER : 0.40 0.45 0.06 0.19 68 LEU : 0.41 0.75 0.03 0.43 69 LYS+ : 0.42 0.96 0.03 0.81 70 ASP- : 0.44 0.85 0.02 0.55 71 LEU : 0.43 0.57 0.03 0.22 72 GLY : 0.40 0.43 0.06 0.12 73 VAL : 0.40 0.62 0.15 0.39 74 ARG+ : 0.44 1.43 0.15 1.37 75 ASP- : 0.40 0.92 0.06 0.81 76 GLY : 0.38 0.42 0.06 0.12 77 TYR : 0.39 1.10 0.08 0.91 78 ARG+ : 0.36 1.66 0.07 1.70 79 ILE : 0.33 0.55 0.06 0.45 80 HIS+ : 0.25 0.27 0.05 0.10 81 ALA : 0.31 0.34 0.05 0.08 82 VAL : 0.43 0.47 0.06 0.12 83 ASP- : 0.63 1.24 0.07 1.12 84 VAL : 0.82 1.13 0.09 0.76 85 THR : 0.95 1.20 0.08 0.56 86 GLY : 1.15 1.20 0.08 0.12 87 GLY : 1.36 1.63 0.28 0.71 88 ASN : 1.51 1.94 0.65 1.74 89 GLU- : 3.22 4.21 0.60 1.72 90 ASP- : 4.69 5.36 0.00 0.00