Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.09 12 15.2 0.44 0 4.8 0.17 0 36.8 3.68 2 3.46 13 15.4 0.46 1 4.2 0.20 3 61.1 7.35 3 3.46 19 17.1 0.39 1 5.0 0.20 1 46.8 5.60 4 3.48 19 16.8 0.45 0 4.1 0.17 0 34.8 2.81 5 3.59 17 17.0 0.44 0 4.1 0.18 0 33.9 2.60 6 3.66 22 17.4 0.48 0 4.3 0.19 0 38.0 2.95 7 3.94 22 17.0 0.49 1 5.5 0.27 0 41.6 4.15 8 4.13 27 19.2 0.42 0 5.5 0.19 0 30.1 2.93 9 4.17 24 17.6 0.45 3 4.7 0.24 0 36.7 3.38 10 4.20 24 18.2 0.43 0 5.3 0.19 3 55.7 5.45 11 4.21 19 17.4 0.54 1 4.7 0.31 2 51.1 10.20 12 4.21 20 17.6 0.52 1 4.9 0.21 0 42.1 4.30 13 4.24 25 18.7 0.43 0 5.6 0.18 0 47.1 4.02 14 4.25 26 18.0 0.44 1 6.4 0.31 0 32.2 2.89 15 4.27 19 17.6 0.41 2 5.5 0.34 1 45.1 10.16 16 4.37 25 18.0 0.52 1 5.9 0.29 0 33.7 3.62 17 4.50 23 17.5 0.54 2 6.4 0.26 0 38.3 4.29 18 4.63 22 19.3 0.50 1 5.3 0.27 1 56.6 6.66 19 4.67 22 17.4 0.43 1 6.6 0.57 1 48.5 10.56 20 4.68 25 18.0 0.56 1 5.3 0.23 0 34.4 3.59 Ave 4.06 21 17.5 0.47 1 5.2 0.25 1 42.2 5.06 +/- 0.44 4 1.0 0.05 1 0.7 0.09 1 8.7 2.53 Min 3.09 12 15.2 0.39 0 4.1 0.17 0 30.1 2.60 Max 4.68 27 19.3 0.56 3 6.6 0.57 3 61.1 10.56 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 VAL 84 - HB VAL 84 2.77 1 0.02 0.23 * Upper HN VAL 4 - HB VAL 4 3.17 13 0.23 0.34 + + +++++* ++++ + Upper HB VAL 4 - HN TYR 5 3.30 1 0.16 0.23 * Upper HN LEU 7 - HB3 LEU 7 3.45 5 0.13 0.25 + + ++ * Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 1 0.12 0.20 * Upper HN MET 26 - HB3 MET 26 2.83 9 0.15 0.25 +++ *+ + + + + Upper HB2 MET 26 - HN SER 27 3.79 7 0.08 0.25 ++ + + ++ * Upper HB2 LEU 28 - HN ASN 29 3.45 2 0.15 0.25 * + Upper HB2 LEU 35 - HN GLU- 36 4.07 1 0.01 0.30 * Upper HA VAL 39 - HN THR 41 4.04 1 0.08 0.26 * Upper HB2 GLN 56 - HN LEU 57 3.55 7 0.13 0.26 + ++ + + *+ Upper HN GLN 56 - HB3 GLN 56 3.21 14 0.26 0.54 ++ ++ +++ ++++* ++ Upper HB THR 62 - HN ASP- 63 3.76 20 0.25 0.31 ++++++*+++++++++++++ Upper HA SER 27 - HA2 GLY 64 4.48 3 0.14 0.23 * + + Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 3 0.08 0.32 *+ + Upper HN ASP- 75 - HB2 ASP- 75 3.24 1 0.06 0.23 * Upper HN ASP- 75 - HB3 ASP- 75 3.24 1 0.04 0.23 * Upper HB ILE 9 - HN THR 10 3.83 1 0.09 0.20 * Upper HN ARG+ 47 - HA ALA 81 4.01 3 0.17 0.30 ++ * Upper HB2 ASP- 83 - HN VAL 84 4.07 1 0.04 0.26 * Upper HN ASP- 83 - HB3 ASP- 83 3.17 2 0.10 0.26 *+ Upper HB2 ASP- 52 - HN GLY 53 3.14 6 0.10 0.35 + ++ + + * Upper HB2 ASP- 70 - HN LEU 71 3.52 11 0.21 0.26 ++ ++ +++*+ ++ Upper HA LYS+ 33 - HB3 GLU- 36 3.36 1 0.09 0.21 * Upper HA LYS+ 32 - HB2 LEU 35 3.58 1 0.02 0.42 * Upper HB3 PRO 23 - HN MET 26 3.86 20 0.27 0.37 ++++++++++++*+++++++ Upper HB3 PHE 16 - HD3 PRO 17 4.60 7 0.13 0.23 + *++ + + + Upper HG LEU 50 - HN ARG+ 78 4.82 1 0.03 0.27 * Upper HG LEU 50 - HA TYR 77 5.50 1 0.04 0.21 * Upper HG LEU 57 - HA LYS+ 58 5.50 1 0.01 0.27 * Upper HG LEU 57 - HA2 GLY 59 5.50 1 0.02 0.35 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.76 1 0.02 0.21 * Upper HG LEU 50 - HA VAL 73 4.23 1 0.05 0.29 * Upper HB3 ARG+ 74 - QE TYR 77 6.69 1 0.04 0.21 * Upper HG LEU 50 - HA ILE 79 4.63 2 0.05 0.25 *+ Upper HB3 TYR 5 - QD1 LEU 7 5.94 1 0.03 0.24 * Upper HA GLU- 36 - QG2 THR 41 5.23 4 0.15 0.34 +* + + Upper HG LEU 50 - QD1 ILE 79 3.95 2 0.04 0.30 + * Upper HN HIS 80 - HN ALA 81 4.20 11 0.20 0.25 + + ++ ++ +++*+ Upper HB2 ASP- 6 - HN LEU 7 3.92 6 0.11 0.50 + + ++ *+ Upper HB3 ASP- 6 - HN LEU 7 3.92 6 0.14 0.52 + + ++ *+ Upper HN ASP- 6 - HB3 ASP- 6 3.14 12 0.16 0.32 + + ++ + ++++*++ Upper HN ASP- 6 - HN TYR 77 4.76 3 0.10 0.22 + + * Upper HN TYR 5 - HA PRO 23 3.48 1 0.07 0.21 * Upper HN MET 26 - HN LEU 68 4.04 3 0.08 0.29 + * + Upper HN ALA 24 - HN MET 26 4.01 1 0.14 0.21 * Upper HA THR 11 - HN ALA 13 3.86 2 0.17 0.21 + * Upper HB2 SER 45 - HN MET 46 3.98 1 0.14 0.21 * Upper HN LYS+ 21 - HB2 LYS+ 21 2.93 4 0.10 0.55 + + + * Upper HN LYS+ 21 - HB3 LYS+ 21 2.93 4 0.09 0.50 + + * + Upper HA ASP- 6 - HN LYS+ 21 4.38 1 0.10 0.21 * Upper HN ASP- 52 - HB2 ASP- 52 3.33 1 0.07 0.32 * Upper HN ASP- 55 - HB3 ASP- 55 3.48 17 0.37 0.45 +++*++++ +++++ + +++ Upper HA1 GLY 53 - HN ASP- 55 4.07 2 0.03 0.30 + * Upper HB3 LEU 68 - HN LYS+ 69 3.61 4 0.17 0.39 + * + + Upper HB2 LEU 68 - HN LYS+ 69 3.61 1 0.02 0.42 * Upper HB2 LYS+ 34 - HN LEU 35 3.45 1 0.06 0.22 * Upper HB2 ASP- 55 - HN GLN 56 3.83 19 0.37 0.56 ++++++++++++++ ++++* Upper HA PHE 51 - HN GLN 56 4.20 16 0.25 0.34 ++ ++ ++++++ +++*++ Upper HB2 ARG+ 74 - HN ASP- 75 3.11 5 0.17 0.52 ++ + + * Upper HA ARG+ 74 - HN ASP- 75 2.74 1 0.07 0.20 * Upper HN SER 67 - HN LYS+ 69 4.38 5 0.17 0.31 + + + * + Upper HA LEU 61 - HN THR 62 2.86 12 0.20 0.32 + ++ +++++* + + + Upper HB2 ASP- 63 - HN GLY 64 3.95 1 0.03 0.26 * Upper HB THR 41 - HN THR 42 3.11 1 0.04 0.33 * Upper HB THR 10 - HN THR 11 2.74 9 0.20 0.36 ++ ++ +* + ++ Upper HA ASP- 52 - HN GLY 53 3.21 2 0.04 0.36 * + Upper HN GLY 53 - HN ASP- 55 3.95 4 0.12 0.43 +* + + Upper HN LEU 28 - HN LYS+ 66 4.23 1 0.13 0.22 * Upper HN SER 27 - HN LEU 28 4.14 8 0.19 0.25 + * + ++ ++ + Upper HN ASP- 54 - HB3 ASP- 54 3.45 3 0.06 0.37 + * + Upper HN TYR 5 - HN ALA 24 3.83 1 0.06 0.23 * Upper HN MET 18 - HN GLU- 19 4.07 5 0.19 0.22 * ++ + + Upper HN SER 45 - HN VAL 84 4.88 2 0.08 0.21 +* Upper HN ASP- 54 - HN GLN 56 3.30 3 0.09 0.27 * + + Upper HN GLY 59 - HN GLU- 60 4.10 15 0.22 0.28 + *+++++++++++++ Upper HN LEU 50 - HN LEU 61 3.89 2 0.10 0.33 + * Upper HN LYS+ 69 - HN GLY 72 4.72 1 0.09 0.20 * Upper HA TYR 5 - HN GLY 76 4.79 1 0.07 0.20 * Upper HN LYS+ 69 - HB3 ASP- 70 4.97 5 0.19 0.24 + * + ++ Upper QA GLY 87 - HN ASP- 90 6.22 2 0.03 0.23 + * Upper HN PHE 51 - HA LEU 57 4.85 1 0.05 0.20 * Upper HA LYS+ 34 - HN LEU 37 3.08 5 0.18 0.23 +*+ + + Upper HN THR 11 - HB THR 11 3.21 14 0.21 0.29 + +++++* ++ +++++ Upper HA ASP- 70 - HN LEU 71 3.27 20 0.25 0.28 ++++*+++++++++++++++ Upper HN ARG+ 74 - HN ASP- 75 4.32 2 0.06 0.23 + * Upper HA ALA 24 - HN GLY 25 3.11 7 0.19 0.31 + +* + + + + Upper HB3 ASP- 55 - HN GLN 56 3.83 3 0.07 0.41 + + * Upper HN GLN 56 - HB2 GLN 56 3.21 3 0.05 0.29 + * + Upper HN LEU 68 - HG LEU 68 2.99 1 0.05 0.31 * Upper HN LEU 50 - QG2 ILE 79 5.26 2 0.04 0.24 + * Upper HN GLY 53 - QE TYR 77 6.98 1 0.02 0.21 * Upper QB ASP- 54 - HN GLN 56 4.36 1 0.02 0.21 * Upper QB LEU 68 - HN LYS+ 69 3.24 1 0.02 0.34 * Angle PSI TYR 5 112.00 140.00 5 3.44 10.56 + ++ + * Angle PSI ASP- 6 116.00 142.00 1 1.58 5.60 * Angle PSI LEU 7 129.00 155.00 4 2.13 7.35 * ++ + Angle PHI GLU- 8 213.00 249.00 2 1.43 5.78 * + 94 violated distance constraints. 4 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.50 +/- 0.10 A (0.32..0.71 A) Average heavy atom RMSD to mean : 1.07 +/- 0.10 A (0.89..1.23 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 0.69 0.53 0.49 0.52 0.54 0.71 0.70 0.66 0.52 0.61 0.54 0.59 0.61 0.85 0.58 0.69 0.69 0.60 0.76 0.34 2 1.37 0.53 0.64 0.87 0.84 0.80 0.82 0.87 0.68 0.55 0.44 0.91 0.92 0.88 0.71 0.80 0.84 0.66 0.80 0.54 3 1.22 1.18 0.54 0.73 0.65 0.87 0.65 0.67 0.70 0.50 0.41 0.83 0.85 0.83 0.71 0.68 0.82 0.59 0.65 0.43 4 1.33 1.43 1.38 0.46 0.58 0.68 0.59 0.69 0.59 0.59 0.57 0.63 0.64 0.82 0.49 0.58 0.77 0.64 0.60 0.32 5 1.36 1.66 1.55 1.19 0.62 0.62 0.66 0.81 0.59 0.77 0.76 0.53 0.64 0.82 0.62 0.63 0.86 0.75 0.70 0.44 6 1.51 1.61 1.53 1.36 1.36 0.83 0.61 0.59 0.64 0.68 0.71 0.62 0.75 1.00 0.56 0.84 0.66 0.60 0.83 0.46 7 1.60 1.69 1.66 1.37 1.48 1.53 0.84 1.03 0.77 0.80 0.82 0.81 0.72 0.77 0.67 0.89 0.93 0.75 0.92 0.60 8 1.65 1.62 1.54 1.36 1.47 1.35 1.30 0.76 0.78 0.69 0.79 0.83 0.68 0.96 0.58 0.81 0.88 0.74 0.73 0.52 9 1.55 1.79 1.58 1.35 1.56 1.46 1.69 1.63 0.79 0.81 0.71 0.82 0.86 0.99 0.71 0.72 0.82 0.76 0.71 0.57 10 1.33 1.34 1.34 1.39 1.47 1.48 1.72 1.62 1.71 0.66 0.63 0.41 0.80 0.93 0.61 0.66 0.64 0.69 0.83 0.44 11 1.19 1.38 1.30 1.45 1.54 1.44 1.68 1.60 1.70 1.35 0.56 0.81 0.89 0.72 0.74 0.77 0.74 0.46 0.75 0.45 12 1.28 1.19 1.29 1.43 1.61 1.67 1.85 1.80 1.50 1.37 1.39 0.79 0.90 0.87 0.71 0.72 0.79 0.56 0.73 0.45 13 1.35 1.45 1.41 1.51 1.42 1.52 1.69 1.65 1.73 1.16 1.33 1.51 0.77 1.01 0.67 0.75 0.71 0.77 0.85 0.53 14 1.63 1.82 1.78 1.44 1.52 1.59 1.42 1.45 1.56 1.74 1.73 1.67 1.76 1.01 0.53 0.89 0.97 0.89 0.89 0.60 15 1.49 1.58 1.53 1.60 1.67 1.83 1.63 1.85 1.61 1.68 1.57 1.48 1.68 1.70 1.01 0.71 1.12 0.84 0.78 0.71 16 1.59 1.60 1.60 1.33 1.44 1.46 1.30 1.22 1.62 1.62 1.52 1.69 1.62 1.27 1.92 0.80 0.72 0.69 0.82 0.44 17 1.43 1.56 1.47 1.45 1.59 1.73 1.78 1.77 1.43 1.48 1.66 1.33 1.56 1.69 1.26 1.88 0.97 0.82 0.46 0.53 18 1.46 1.56 1.62 1.72 1.74 1.45 1.88 1.79 1.88 1.35 1.34 1.63 1.43 1.92 1.92 1.74 1.82 0.69 1.05 0.63 19 1.35 1.43 1.29 1.50 1.59 1.55 1.72 1.67 1.60 1.41 1.27 1.21 1.37 1.67 1.49 1.63 1.59 1.54 0.81 0.47 20 1.52 1.70 1.67 1.40 1.52 1.53 1.63 1.60 1.51 1.77 1.46 1.67 1.67 1.69 1.65 1.55 1.62 1.84 1.70 0.57 mean 0.91 1.05 0.97 0.89 1.02 1.04 1.16 1.11 1.15 1.00 0.96 1.02 1.03 1.19 1.20 1.09 1.13 1.23 1.01 1.16 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.63 +/- 0.10 A (0.49..0.85 A) (heavy): 1.43 +/- 0.14 A (1.19..1.65 A) Structure 2 (bb ): 0.75 +/- 0.14 A (0.44..0.92 A) (heavy): 1.52 +/- 0.18 A (1.18..1.82 A) Structure 3 (bb ): 0.67 +/- 0.13 A (0.41..0.87 A) (heavy): 1.47 +/- 0.17 A (1.18..1.78 A) Structure 4 (bb ): 0.61 +/- 0.09 A (0.46..0.82 A) (heavy): 1.42 +/- 0.11 A (1.19..1.72 A) Structure 5 (bb ): 0.68 +/- 0.12 A (0.46..0.87 A) (heavy): 1.51 +/- 0.13 A (1.19..1.74 A) Structure 6 (bb ): 0.69 +/- 0.12 A (0.54..1.00 A) (heavy): 1.52 +/- 0.12 A (1.35..1.83 A) Structure 7 (bb ): 0.80 +/- 0.10 A (0.62..1.03 A) (heavy): 1.61 +/- 0.17 A (1.30..1.88 A) Structure 8 (bb ): 0.74 +/- 0.10 A (0.58..0.96 A) (heavy): 1.58 +/- 0.18 A (1.22..1.85 A) Structure 9 (bb ): 0.78 +/- 0.11 A (0.59..1.03 A) (heavy): 1.60 +/- 0.13 A (1.35..1.88 A) Structure 10 (bb ): 0.68 +/- 0.12 A (0.41..0.93 A) (heavy): 1.49 +/- 0.18 A (1.16..1.77 A) Structure 11 (bb ): 0.69 +/- 0.12 A (0.46..0.89 A) (heavy): 1.47 +/- 0.16 A (1.19..1.73 A) Structure 12 (bb ): 0.68 +/- 0.14 A (0.41..0.90 A) (heavy): 1.50 +/- 0.20 A (1.19..1.85 A) Structure 13 (bb ): 0.74 +/- 0.14 A (0.41..1.01 A) (heavy): 1.52 +/- 0.16 A (1.16..1.76 A) Structure 14 (bb ): 0.80 +/- 0.13 A (0.53..1.01 A) (heavy): 1.63 +/- 0.16 A (1.27..1.92 A) Structure 15 (bb ): 0.89 +/- 0.11 A (0.71..1.12 A) (heavy): 1.64 +/- 0.16 A (1.26..1.92 A) Structure 16 (bb ): 0.68 +/- 0.12 A (0.49..1.01 A) (heavy): 1.56 +/- 0.19 A (1.22..1.92 A) Structure 17 (bb ): 0.75 +/- 0.12 A (0.46..0.97 A) (heavy): 1.58 +/- 0.17 A (1.26..1.88 A) Structure 18 (bb ): 0.83 +/- 0.14 A (0.64..1.12 A) (heavy): 1.66 +/- 0.20 A (1.34..1.92 A) Structure 19 (bb ): 0.70 +/- 0.11 A (0.46..0.89 A) (heavy): 1.50 +/- 0.15 A (1.21..1.72 A) Structure 20 (bb ): 0.77 +/- 0.13 A (0.46..1.05 A) (heavy): 1.62 +/- 0.11 A (1.40..1.84 A) Mean structure (bb ): 0.50 +/- 0.10 A (0.32..0.71 A) (heavy): 1.07 +/- 0.10 A (0.89..1.23 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.23 1.88 0.00 0.00 2 THR : 0.73 1.14 0.12 0.74 3 GLU- : 0.45 0.87 0.11 0.63 4 VAL : 0.30 0.33 0.06 0.11 5 TYR : 0.33 2.57 0.06 2.43 6 ASP- : 0.38 1.25 0.08 1.10 7 LEU : 0.41 1.05 0.06 1.03 8 GLU- : 0.43 0.80 0.04 0.63 9 ILE : 0.38 0.54 0.07 0.36 10 THR : 0.37 0.72 0.10 0.63 11 THR : 0.31 0.34 0.03 0.05 12 ASN : 0.36 0.64 0.02 0.48 13 ALA : 0.39 0.41 0.03 0.06 14 THR : 0.33 0.37 0.04 0.12 15 ASP- : 0.37 0.78 0.03 0.61 16 PHE : 0.36 2.02 0.05 1.89 17 PRO : 0.36 0.43 0.02 0.03 18 MET : 0.36 0.79 0.02 0.61 19 GLU- : 0.41 0.87 0.02 0.71 20 LYS+ : 0.38 0.85 0.05 0.72 21 LYS+ : 0.38 1.32 0.07 1.27 22 TYR : 0.38 0.98 0.06 0.76 23 PRO : 0.38 0.40 0.04 0.06 24 ALA : 0.40 0.45 0.05 0.09 25 GLY : 0.31 0.34 0.04 0.05 26 MET : 0.36 0.76 0.10 0.55 27 SER : 0.34 0.39 0.04 0.11 28 LEU : 0.36 0.65 0.02 0.46 29 ASN : 0.38 0.79 0.02 0.69 30 ASP- : 0.37 0.73 0.03 0.57 31 LEU : 0.36 0.76 0.03 0.63 32 LYS+ : 0.36 1.22 0.03 1.32 33 LYS+ : 0.33 0.57 0.02 0.39 34 LYS+ : 0.31 1.11 0.01 1.04 35 LEU : 0.35 0.53 0.01 0.24 36 GLU- : 0.33 1.07 0.01 0.98 37 LEU : 0.31 0.37 0.04 0.14 38 VAL : 0.37 0.42 0.03 0.11 39 VAL : 0.33 0.37 0.03 0.14 40 GLY : 0.36 0.37 0.03 0.05 41 THR : 0.34 0.44 0.07 0.23 42 THR : 0.32 0.39 0.08 0.16 43 VAL : 0.43 0.52 0.04 0.12 44 ASP- : 0.44 0.78 0.04 0.56 45 SER : 0.41 0.44 0.04 0.06 46 MET : 0.37 0.76 0.06 0.65 47 ARG+ : 0.33 1.26 0.06 1.19 48 ILE : 0.29 0.52 0.03 0.40 49 GLN : 0.25 0.87 0.03 0.80 50 LEU : 0.28 0.62 0.05 0.48 51 PHE : 0.30 0.83 0.10 0.72 52 ASP- : 0.54 1.35 0.29 1.42 53 GLY : 1.11 1.18 0.43 0.59 54 ASP- : 1.19 2.05 0.45 1.12 55 ASP- : 0.85 1.27 0.16 0.62 56 GLN : 0.58 1.51 0.13 1.13 57 LEU : 0.51 0.76 0.06 0.45 58 LYS+ : 0.51 1.08 0.06 0.85 59 GLY : 0.56 0.57 0.12 0.22 60 GLU- : 0.45 1.02 0.07 0.81 61 LEU : 0.36 0.95 0.08 0.74 62 THR : 0.44 0.56 0.05 0.08 63 ASP- : 0.36 0.82 0.25 0.84 64 GLY : 0.40 0.42 0.18 0.21 65 ALA : 0.49 0.54 0.05 0.08 66 LYS+ : 0.42 1.00 0.05 0.86 67 SER : 0.40 0.45 0.05 0.11 68 LEU : 0.41 0.85 0.02 0.57 69 LYS+ : 0.41 0.88 0.02 0.75 70 ASP- : 0.48 0.88 0.02 0.56 71 LEU : 0.48 0.59 0.02 0.20 72 GLY : 0.55 0.59 0.07 0.17 73 VAL : 0.51 0.73 0.17 0.42 74 ARG+ : 0.45 1.58 0.17 1.48 75 ASP- : 0.38 1.14 0.06 1.02 76 GLY : 0.32 0.33 0.04 0.06 77 TYR : 0.27 1.50 0.06 1.40 78 ARG+ : 0.24 1.61 0.07 1.64 79 ILE : 0.25 0.44 0.04 0.33 80 HIS : 0.26 0.30 0.05 0.13 81 ALA : 0.28 0.31 0.05 0.08 82 VAL : 0.29 0.34 0.03 0.07 83 ASP- : 0.38 1.18 0.04 1.12 84 VAL : 0.51 0.79 0.03 0.50 85 THR : 0.66 0.72 0.03 0.11 86 GLY : 0.82 0.87 0.07 0.09 87 GLY : 1.08 1.25 0.21 0.56 88 ASN : 1.14 1.52 0.40 1.22 89 GLU- : 2.41 3.20 0.42 1.37 90 ASP- : 3.35 3.75 0.00 0.00