Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.30 36 12.5 1.62 2 3.2 0.32 12 126.8 38.92 2 9.33 29 11.7 1.61 2 4.0 0.30 14 126.0 39.17 3 9.46 30 12.7 1.61 2 4.5 0.30 13 130.2 39.21 4 9.64 40 13.8 1.61 2 4.1 0.28 13 137.1 39.04 5 9.73 41 13.9 1.62 2 4.1 0.28 14 140.6 38.92 6 9.79 32 12.7 1.62 2 3.8 0.29 12 124.1 38.98 7 9.81 39 13.0 1.62 4 4.5 0.26 12 136.8 38.86 8 9.85 40 13.8 1.62 2 4.4 0.24 14 145.3 38.92 9 9.86 40 14.1 1.61 2 4.2 0.24 15 146.2 39.03 10 9.87 37 13.4 1.61 2 4.5 0.26 14 145.6 39.03 11 9.92 44 13.9 1.59 2 3.9 0.29 15 142.7 39.54 12 9.94 38 14.1 1.63 2 4.2 0.26 15 146.7 38.59 13 10.05 46 14.7 1.63 2 4.6 0.26 17 150.3 38.75 14 10.15 52 15.2 1.63 2 4.2 0.26 9 128.5 38.62 15 10.15 58 16.0 1.60 2 4.9 0.27 16 151.3 39.41 16 10.16 38 14.2 1.64 2 5.0 0.25 11 124.7 38.23 17 10.19 37 14.1 1.62 3 3.6 0.29 15 128.0 38.93 18 10.21 44 14.6 1.62 3 4.8 0.28 17 157.5 38.91 19 10.21 42 14.8 1.60 2 4.4 0.28 15 134.9 39.39 20 10.25 52 15.3 1.60 2 5.2 0.29 12 131.3 39.32 Ave 9.89 41 13.9 1.62 2 4.3 0.27 14 137.7 38.99 +/- 0.28 7 1.0 0.01 1 0.5 0.02 2 9.8 0.30 Min 9.30 29 11.7 1.59 2 3.2 0.24 9 124.1 38.23 Max 10.25 58 16.0 1.64 4 5.2 0.32 17 157.5 39.54 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 2.77 5 0.06 0.25 +*++ + Upper HA LEU 37 - HB3 LEU 37 2.90 7 0.10 0.10 ++ + ++ +* Upper HA THR 14 - HB THR 14 2.90 9 0.06 0.14 + ++ + + ++* + Upper HB3 LEU 68 - HN LYS+ 69 3.70 3 0.02 0.15 + *+ Upper HB THR 85 - HN GLY 86 3.79 3 0.04 0.18 + * + Upper HB VAL 4 - HN TYR 5 3.39 6 0.08 0.17 *+ + + + + Upper HB2 LEU 7 - HN GLU- 8 3.92 3 0.04 0.15 + * + Upper HB THR 11 - HN ASN 12 2.90 3 0.04 0.14 + * + Upper HN ALA 13 - HA ALA 13 2.80 3 0.08 0.14 + + * Upper HN PHE 16 - HB3 PHE 16 3.58 2 0.02 0.36 + * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 1 0.01 0.29 * Upper HA ALA 24 - HN LYS+ 69 3.73 20 0.15 0.23 ++++++++++++*+++++++ Upper HB2 LEU 28 - HN ASN 29 3.55 9 0.10 0.16 ++ ++ + *++ + Upper HB2 LEU 31 - HN LYS+ 32 3.52 1 0.02 0.10 * Upper HA LYS+ 32 - HB3 LEU 35 3.58 15 0.13 0.17 ++ +++ +++ ++++ + +* Upper HB2 LEU 35 - HN GLU- 36 4.10 1 0.01 0.20 * Upper HA VAL 39 - HN THR 41 4.04 4 0.07 0.14 + +* + Upper HB THR 41 - HN THR 42 3.21 4 0.08 0.36 + + * + Upper HB VAL 43 - HN ASP- 44 3.27 1 0.01 0.28 * Upper HB2 SER 45 - HN MET 46 4.10 2 0.04 0.13 +* Upper HA2 GLY 53 - HN ASP- 55 4.14 2 0.03 0.13 + * Upper HN ASP- 54 - HB3 ASP- 54 3.45 6 0.09 0.37 * + ++ ++ Upper HN GLN 56 - HB2 GLN 56 3.30 8 0.09 0.31 + + * + +++ + Upper HN GLN 56 - HB3 GLN 56 3.30 18 0.22 0.52 +++++++ +++ +*++++++ Upper HB2 LYS+ 58 - HN GLY 59 3.45 1 0.02 0.13 * Upper HA SER 27 - HA2 GLY 64 4.48 8 0.09 0.14 + ++ + ++ * + Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 2 0.02 0.14 +* Upper HA VAL 73 - HN ARG+ 74 3.05 1 0.02 0.49 * Upper HN ASP- 75 - HB2 ASP- 75 3.24 6 0.08 0.23 + + + + *+ Upper HN ASP- 75 - HB3 ASP- 75 3.24 4 0.05 0.22 +* + + Upper HN ARG+ 47 - HA ALA 81 4.01 4 0.07 0.16 + + +* Upper HN ASP- 83 - HB3 ASP- 83 3.27 8 0.09 0.22 + + ++ + + *+ Upper HB3 ASP- 83 - HN VAL 84 4.07 1 0.01 0.14 * Upper HA THR 85 - HN GLY 86 3.42 10 0.09 0.20 +++ + + * + ++ + Upper HN ASP- 90 - HB3 ASP- 90 3.33 2 0.02 0.16 *+ Upper HN ASP- 52 - HB3 ASP- 52 3.42 9 0.06 0.18 + +++ * + ++ + Upper HB3 ASP- 52 - HN GLY 53 3.24 2 0.02 0.13 * + Upper HB2 ASP- 52 - HN GLY 53 3.24 2 0.03 0.20 * + Upper HA LYS+ 33 - HB2 GLU- 36 3.36 3 0.03 0.20 * + + Upper HA LYS+ 34 - HB2 LEU 37 3.21 4 0.07 0.18 * + + + Upper HA LYS+ 34 - HB3 LEU 37 3.21 1 0.04 0.11 * Upper HA LYS+ 33 - HB3 GLU- 36 3.36 15 0.19 0.34 ++ ++ ++++ +++++ * + Upper HA LYS+ 32 - HB2 LEU 35 3.58 1 0.02 0.41 * Upper HB3 PRO 23 - HN MET 26 4.10 20 0.25 0.29 +++++++++++++++*++++ Upper HN GLU- 8 - HB2 GLU- 8 3.14 1 0.01 0.11 * Upper HB2 GLU- 8 - HN ILE 9 4.07 6 0.08 0.20 + + + * ++ Upper HB3 GLU- 8 - HN ILE 9 4.07 2 0.05 0.27 * + Upper HA ASP- 44 - HB3 ASP- 44 2.90 1 0.01 0.13 * Upper HA GLU- 3 - HG2 GLU- 3 3.21 2 0.02 0.15 * + Upper HB2 PHE 16 - HD3 PRO 17 4.60 6 0.09 0.18 + + + +*+ Upper HB3 PHE 16 - HD3 PRO 17 4.60 9 0.11 0.22 +++ + +*++ + Upper HG3 MET 26 - HN LEU 31 5.31 1 0.01 0.17 * Upper HN LYS+ 34 - HG LEU 35 5.50 1 0.08 0.10 * Upper HN GLU- 36 - HG3 GLU- 36 4.32 3 0.04 0.30 + * + Upper HG LEU 50 - HA TYR 77 5.50 1 0.02 0.14 * Upper HG LEU 50 - QB TYR 77 5.51 1 0.01 0.15 * Upper HN LEU 71 - HG LEU 71 3.58 1 0.01 0.17 * Upper HG LEU 50 - HA VAL 73 4.23 2 0.04 0.35 + * Upper HB3 ARG+ 74 - QE TYR 77 6.70 1 0.01 0.11 * Upper HG LEU 57 - HA LYS+ 58 5.50 1 0.01 0.17 * Upper HG LEU 50 - HA ILE 79 4.63 2 0.04 0.20 + * Upper HA LYS+ 33 - HG2 GLU- 36 4.14 7 0.10 0.37 + + + + * ++ Upper HA LYS+ 33 - HG3 GLU- 36 4.14 7 0.06 0.17 + ++ ++* + Upper HN LEU 28 - HG LEU 71 4.85 9 0.10 0.14 ++ *++ ++++ Upper QG2 VAL 4 - HA PRO 23 5.13 5 0.03 0.12 + + + + * Upper HB3 TYR 5 - QD1 LEU 7 5.94 3 0.03 0.30 *+ + Upper HB2 SER 45 - QG2 VAL 84 6.20 1 0.02 0.10 * Upper HN ARG+ 47 - QG1 VAL 84 5.41 2 0.03 0.13 + * Upper HB3 PRO 23 - HN GLY 25 3.98 20 1.62 1.64 +++++++++++++++*++++ Upper HA PRO 23 - HN GLY 25 4.20 20 0.78 0.80 +++++++++++++++*++++ Upper HN ALA 24 - HN GLY 25 3.21 20 0.81 0.82 +++++++++++++++*++++ Upper HN HIS+ 80 - HN ALA 81 4.32 4 0.06 0.17 +* + + Upper HA GLN 56 - HN LEU 57 2.65 2 0.03 0.33 * + Upper HB2 GLN 56 - HN LEU 57 3.64 2 0.03 0.23 * + Upper HN LEU 7 - HB3 LEU 7 3.55 3 0.06 0.17 * + + Upper HB2 ASP- 6 - HN LEU 7 4.04 8 0.10 0.31 ++ ++++*+ Upper HB3 ASP- 6 - HN LEU 7 4.04 8 0.11 0.29 ++ ++++*+ Upper HN LEU 7 - HA LYS+ 20 4.97 1 0.04 0.14 * Upper HN ILE 9 - HN LYS+ 20 4.51 1 0.05 0.13 * Upper HN ASP- 6 - HB3 ASP- 6 3.24 4 0.06 0.20 + ++ * Upper HN ASP- 6 - HB2 ASP- 6 3.24 1 0.04 0.21 * Upper HN VAL 4 - HB VAL 4 3.27 9 0.08 0.29 + + + + +* + + + Upper HN TYR 5 - HA PRO 23 3.58 8 0.09 0.28 + ++ + + * ++ Upper HB THR 62 - HN ASP- 63 3.89 2 0.01 0.12 * + Upper HN ASP- 63 - HN GLY 64 4.45 16 0.12 0.17 ++++++*+ + +++ ++++ Upper HN VAL 84 - HB VAL 84 3.45 3 0.05 0.12 * + + Upper HB2 ASP- 83 - HN VAL 84 4.07 1 0.01 0.11 * Upper HN GLU- 36 - HB3 GLU- 36 3.36 9 0.07 0.13 +* ++ ++ + ++ Upper HN MET 26 - HB3 MET 26 2.90 20 0.16 0.19 +++++++++++++++*++++ Upper HN ALA 24 - HN MET 26 4.10 20 0.15 0.18 ++++++++++++*+++++++ Upper HA THR 11 - HN ALA 13 3.98 2 0.04 0.16 + * Upper HA ASN 88 - HN GLU- 89 2.93 1 0.01 0.11 * Upper QA GLY 87 - HN GLU- 89 5.54 1 0.01 0.13 * Upper HB3 PRO 17 - HN MET 18 3.70 2 0.03 0.13 + * Upper HA THR 10 - HN MET 18 4.23 2 0.04 0.24 + * Upper HB2 ASP- 70 - HN LEU 71 3.64 12 0.11 0.17 + +++++++*+ ++ Upper HA ASP- 6 - HN LYS+ 21 4.51 2 0.05 0.13 + * Upper HN LEU 7 - HN LYS+ 21 4.97 5 0.05 0.14 + + +* + Upper HB ILE 9 - HN THR 10 3.95 3 0.04 0.15 + + * Upper HA SER 27 - HN LYS+ 66 4.14 7 0.09 0.15 ++++ +*+ Upper HB THR 14 - HN PHE 16 3.64 1 0.01 0.12 * Upper HA THR 14 - HN PHE 16 4.07 1 0.01 0.11 * Upper HN ASP- 55 - HB3 ASP- 55 3.52 10 0.16 0.31 + ++++ + *+ + + Upper HN ASP- 55 - HA ASP- 55 2.68 8 0.08 0.24 + + +* + ++ + Upper HA1 GLY 53 - HN ASP- 55 4.14 3 0.04 0.25 + * + Upper HA ALA 24 - HN LEU 68 4.48 6 0.07 0.17 ++ *+ + + Upper HB2 ASP- 55 - HN GLN 56 3.95 3 0.04 0.14 + * + Upper HB2 ARG+ 74 - HN ASP- 75 3.21 8 0.08 0.28 ++ + + + + + * Upper HA TYR 5 - HN ASP- 75 4.57 8 0.10 0.22 ++ + + * + + + Upper HN LEU 37 - HN VAL 39 3.79 1 0.05 0.18 * Upper HA ASP- 83 - HN THR 85 3.89 1 0.02 0.20 * Upper HB2 GLU- 36 - HN LEU 37 3.61 3 0.09 0.59 * + + Upper HN SER 45 - HB3 SER 45 3.27 1 0.02 0.11 * Upper HB2 ASP- 75 - HN GLY 76 3.61 1 0.01 0.11 * Upper HB THR 10 - HN THR 11 2.83 9 0.13 0.32 + ++* ++ + ++ Upper HN THR 11 - HA HIS+ 80 4.72 6 0.07 0.18 ++ *+ + + Upper HA THR 85 - HN GLY 87 3.76 3 0.03 0.17 * + + Upper HA ASP- 52 - HN GLY 53 3.30 6 0.09 0.35 + +* ++ + Upper HN GLY 53 - HN ASP- 54 3.39 1 0.01 0.22 * Upper HN SER 27 - HN LEU 28 4.26 20 0.12 0.16 *+++++++++++++++++++ Upper HN ASP- 83 - HB2 ASP- 83 3.27 5 0.06 0.22 ++ + *+ Upper HN VAL 4 - HN ALA 24 4.07 1 0.05 0.11 * Upper HN MET 18 - HN GLU- 19 4.20 1 0.04 0.12 * Upper HN SER 45 - HN VAL 84 5.04 2 0.04 0.13 + * Upper HN ASP- 54 - HN GLN 56 3.39 5 0.10 0.44 * + + ++ Upper HN LEU 50 - HN LEU 61 4.01 2 0.06 0.18 + * Upper HN LYS+ 69 - HN GLY 72 4.88 1 0.02 0.15 * Upper HA TYR 5 - HN GLY 76 4.94 2 0.05 0.19 + * Upper HN VAL 82 - HN ASP- 83 4.20 4 0.06 0.15 * + ++ Upper HN THR 11 - HB THR 14 5.07 1 0.01 0.16 * Upper HA LEU 35 - HN VAL 39 4.07 5 0.06 0.23 * + + + + Upper HA SER 67 - HN LYS+ 69 4.17 17 0.15 0.23 + +++ +++++ *+++++++ Upper HN LYS+ 69 - HB3 ASP- 70 5.13 6 0.08 0.13 + ++++* Upper HB3 ARG+ 74 - HN TYR 77 5.00 6 0.05 0.15 ++ * + + + Upper HA LYS+ 34 - HN LEU 37 3.21 16 0.12 0.20 ++ +++++ +++ + +*+++ Upper HN THR 11 - HB THR 11 3.30 15 0.14 0.25 + ++++++ +++++ +* + Upper HA ASP- 70 - HN LEU 71 3.39 20 0.14 0.17 ++++++++++++++++*+++ Upper HA GLU- 8 - HN MET 18 4.29 1 0.01 0.10 * Upper HN ARG+ 74 - HN ASP- 75 4.45 2 0.03 0.13 + * Upper HB3 PRO 23 - HN ALA 24 3.86 16 0.11 0.13 +++++++* ++ + + ++++ Upper HB THR 11 - HN ALA 81 5.04 2 0.05 0.13 + * Upper HG2 GLU- 19 - HN LYS+ 20 5.22 1 0.01 0.14 * Upper HN GLY 53 - QE TYR 77 7.23 1 0.01 0.13 * Upper HG LEU 57 - HN GLY 59 3.86 1 0.01 0.24 * Upper HG2 GLU- 36 - HN THR 41 5.50 4 0.03 0.18 + +* + Upper HG LEU 7 - HN TYR 77 5.50 5 0.04 0.17 + + + + * Upper QG2 THR 10 - HN ASN 12 6.53 7 0.09 0.21 + +++ ++ * Upper QG2 THR 14 - QE PHE 16 8.65 1 0.01 0.13 * Upper QG GLU- 3 - QE TYR 5 7.83 4 0.04 0.19 + * + + Upper QB GLU- 19 - HN LYS+ 21 5.79 4 0.06 0.16 + + *+ Upper QB PRO 23 - HN GLY 25 3.71 20 0.22 0.24 +++++++++++++++*++++ Upper HG LEU 50 - QB ASP- 52 6.32 1 0.02 0.11 * Upper HN GLN 56 - QB GLN 56 3.05 2 0.03 0.24 + * VdW HG2 PRO 23 - HB2 MET 26 2.00 20 0.23 0.25 ++++++*+++++++++++++ VdW HB2 PRO 23 - HB2 MET 26 2.00 20 0.27 0.32 *+++++++++++++++++++ VdW C GLU- 36 - HG2 GLU- 36 2.40 1 0.03 0.23 * VdW C ASP- 52 - HN ASP- 54 2.35 1 0.02 0.22 * VdW HN ASP- 55 - HN GLN 56 1.90 1 0.03 0.26 * VdW HN ASP- 75 - CG ASP- 75 2.35 1 0.15 0.21 * Angle PHI TYR 5 233.00 259.00 4 0.78 3.09 * + + + Angle PSI TYR 5 117.00 165.00 5 0.81 3.53 +* + + + Angle PHI ASP- 6 228.00 270.00 2 0.48 2.22 + * Angle PHI LEU 7 233.00 263.00 11 2.38 7.48 + *++ + ++++++ Angle PSI LEU 7 129.00 157.00 19 4.10 6.70 +++++++++++*++++++ + Angle PHI GLU- 8 209.00 247.00 16 3.22 6.12 ++++++++++*+ + ++ + Angle PHI ILE 9 231.00 257.00 1 0.70 2.07 * Angle PSI THR 10 143.00 163.00 2 0.66 2.23 + * Angle PHI THR 11 218.00 250.00 1 0.98 2.09 * Angle PHI LYS+ 21 241.00 273.00 1 0.65 2.45 * Angle PSI TYR 22 134.00 164.00 16 4.10 8.34 +++++ +++++++ + +* + Angle PSI PRO 23 133.00 151.00 20 4.96 6.04 +++++++*++++++++++++ Angle PHI ALA 24 286.00 314.00 20 17.71 19.04 ++++++++*+++++++++++ Angle PSI ALA 24 125.00 145.00 20 38.99 39.54 ++++++++++*+++++++++ Angle PHI GLY 25 86.00 106.00 20 22.05 23.50 +++++++++++++++*++++ Angle PSI GLY 25 336.00 356.00 20 3.26 4.17 +*++++++++++++++++++ Angle PHI SER 27 261.00 281.00 10 1.98 2.83 ++ + + ++ * + ++ Angle PHI LEU 28 287.00 307.00 11 2.11 4.14 ++ ++* + +++ ++ Angle PHI ASP- 30 281.00 301.00 1 0.37 2.00 * Angle PSI LYS+ 34 318.00 340.00 3 0.89 2.63 + + * Angle PSI LEU 35 307.00 329.00 6 1.18 2.27 + +* ++ + Angle PHI GLU- 36 289.00 309.00 2 0.89 2.25 + * Angle PSI VAL 39 345.00 19.00 19 3.02 7.43 ++++++++++*++ ++++++ Angle PHI GLY 40 70.00 98.00 12 2.38 5.56 +++ +++ * + ++++ Angle PHI THR 42 255.00 281.00 3 1.30 3.60 + * + Angle PSI THR 42 155.00 175.00 3 0.36 2.30 + + * Angle PHI ASP- 44 276.00 296.00 1 0.25 3.20 * Angle PHI LEU 50 216.00 252.00 2 0.70 2.62 + * Angle PHI LEU 57 272.00 300.00 2 0.62 2.50 * + Angle PHI LYS+ 66 243.00 299.00 2 1.05 2.58 * + Angle PSI SER 67 160.00 180.00 19 2.94 5.00 +++++++++++*+++++++ Angle PHI LEU 68 292.00 312.00 1 0.87 2.85 * 153 violated distance constraints. 6 violated van der Waals constraints. 32 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.61 +/- 0.17 A (0.41..1.00 A) Average heavy atom RMSD to mean : 1.18 +/- 0.19 A (0.92..1.65 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 0.72 0.59 0.50 0.50 0.84 0.64 0.89 1.02 0.94 0.69 0.51 1.07 0.63 0.84 0.89 0.74 0.74 0.95 0.42 2 1.52 0.79 0.84 0.73 0.66 0.71 0.73 0.90 0.86 1.17 0.95 0.81 1.27 0.81 0.54 0.64 0.87 0.73 0.74 0.51 3 1.48 1.44 0.71 0.75 0.63 0.68 0.65 1.03 1.06 0.86 0.84 0.77 1.16 0.77 0.79 0.99 0.81 0.83 1.13 0.55 4 1.48 1.57 1.39 0.51 0.63 0.85 0.61 0.93 0.89 0.94 0.67 0.54 1.06 0.61 0.80 0.93 0.63 0.93 1.04 0.45 5 1.35 1.58 1.53 1.14 0.58 0.83 0.59 0.89 0.94 1.00 0.72 0.48 1.03 0.62 0.72 0.91 0.68 0.80 0.99 0.41 6 1.30 1.60 1.42 1.54 1.49 0.76 0.53 0.89 1.07 0.92 0.72 0.58 1.04 0.47 0.81 0.98 0.78 0.69 0.94 0.41 7 1.61 1.28 1.48 1.75 1.66 1.64 0.85 0.96 0.94 1.09 0.94 0.89 1.30 0.95 0.60 0.89 0.93 0.78 1.00 0.61 8 1.64 1.55 1.39 1.24 1.34 1.50 1.80 1.13 1.09 0.80 0.63 0.69 0.94 0.58 0.80 1.00 0.55 0.89 1.13 0.47 9 1.69 1.69 1.83 1.71 1.63 1.69 1.69 1.94 0.93 1.45 1.08 0.92 1.46 0.98 0.88 0.89 1.26 0.88 0.97 0.79 10 1.84 1.53 1.80 1.49 1.57 1.93 1.69 1.79 1.60 1.41 0.98 0.93 1.57 1.05 0.77 0.65 1.00 1.12 0.93 0.78 11 1.82 1.96 1.53 1.82 1.87 1.80 1.90 1.80 2.26 2.18 0.94 0.99 0.84 0.92 1.21 1.40 0.85 1.13 1.45 0.86 12 1.61 1.75 1.57 1.29 1.40 1.55 1.92 1.28 1.87 1.69 1.87 0.71 1.07 0.69 0.90 1.05 0.72 0.92 1.13 0.58 13 1.44 1.60 1.46 1.13 1.06 1.54 1.76 1.42 1.66 1.53 1.80 1.32 1.18 0.55 0.87 0.92 0.67 0.80 0.96 0.46 14 2.07 2.13 2.09 1.93 1.86 2.10 2.22 1.86 2.31 2.29 1.72 2.02 1.99 1.05 1.24 1.55 1.12 1.21 1.49 1.00 15 1.65 1.72 1.57 1.28 1.24 1.51 1.87 1.26 1.84 1.68 1.85 1.33 1.28 1.85 0.92 1.11 0.73 0.81 1.03 0.50 16 1.81 1.36 1.73 1.70 1.49 1.90 1.40 1.59 1.61 1.59 2.09 1.77 1.66 2.06 1.75 0.66 0.87 0.87 0.87 0.55 17 1.76 1.35 1.64 1.75 1.80 1.71 1.58 1.78 1.71 1.59 2.16 1.88 1.77 2.40 1.96 1.59 1.00 1.03 0.82 0.73 18 1.69 1.84 1.69 1.45 1.53 1.69 1.94 1.40 2.01 1.85 1.84 1.53 1.45 2.11 1.49 1.85 2.04 1.07 1.14 0.59 19 1.60 1.55 1.63 1.80 1.68 1.63 1.46 1.93 1.63 1.81 1.88 1.91 1.68 2.15 1.80 1.63 1.71 2.02 0.89 0.63 20 1.90 1.61 1.94 1.92 1.87 1.94 1.78 2.07 1.90 1.85 2.23 2.10 1.87 2.35 2.02 1.86 1.63 2.20 1.79 0.81 mean 1.09 1.04 1.04 0.95 0.92 1.11 1.18 1.05 1.31 1.24 1.45 1.13 0.95 1.65 1.07 1.17 1.28 1.27 1.23 1.48 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.76 +/- 0.17 A (0.50..1.07 A) (heavy): 1.65 +/- 0.19 A (1.30..2.07 A) Structure 2 (bb ): 0.81 +/- 0.17 A (0.54..1.27 A) (heavy): 1.61 +/- 0.21 A (1.28..2.13 A) Structure 3 (bb ): 0.84 +/- 0.16 A (0.63..1.16 A) (heavy): 1.61 +/- 0.19 A (1.39..2.09 A) Structure 4 (bb ): 0.77 +/- 0.17 A (0.51..1.06 A) (heavy): 1.55 +/- 0.25 A (1.13..1.93 A) Structure 5 (bb ): 0.75 +/- 0.18 A (0.48..1.03 A) (heavy): 1.53 +/- 0.24 A (1.06..1.87 A) Structure 6 (bb ): 0.75 +/- 0.18 A (0.47..1.07 A) (heavy): 1.66 +/- 0.20 A (1.30..2.10 A) Structure 7 (bb ): 0.88 +/- 0.16 A (0.60..1.30 A) (heavy): 1.71 +/- 0.22 A (1.28..2.22 A) Structure 8 (bb ): 0.78 +/- 0.20 A (0.53..1.13 A) (heavy): 1.61 +/- 0.26 A (1.24..2.07 A) Structure 9 (bb ): 1.02 +/- 0.18 A (0.88..1.46 A) (heavy): 1.80 +/- 0.21 A (1.60..2.31 A) Structure 10 (bb ): 1.01 +/- 0.20 A (0.65..1.57 A) (heavy): 1.75 +/- 0.21 A (1.49..2.29 A) Structure 11 (bb ): 1.07 +/- 0.22 A (0.80..1.45 A) (heavy): 1.92 +/- 0.19 A (1.53..2.26 A) Structure 12 (bb ): 0.86 +/- 0.16 A (0.63..1.13 A) (heavy): 1.67 +/- 0.26 A (1.28..2.10 A) Structure 13 (bb ): 0.78 +/- 0.19 A (0.48..1.18 A) (heavy): 1.55 +/- 0.24 A (1.06..1.99 A) Structure 14 (bb ): 1.19 +/- 0.21 A (0.84..1.57 A) (heavy): 2.08 +/- 0.19 A (1.72..2.40 A) Structure 15 (bb ): 0.80 +/- 0.20 A (0.47..1.11 A) (heavy): 1.63 +/- 0.25 A (1.24..2.02 A) Structure 16 (bb ): 0.84 +/- 0.17 A (0.54..1.24 A) (heavy): 1.71 +/- 0.19 A (1.36..2.09 A) Structure 17 (bb ): 0.96 +/- 0.22 A (0.64..1.55 A) (heavy): 1.78 +/- 0.24 A (1.35..2.40 A) Structure 18 (bb ): 0.86 +/- 0.19 A (0.55..1.26 A) (heavy): 1.77 +/- 0.25 A (1.40..2.20 A) Structure 19 (bb ): 0.90 +/- 0.15 A (0.69..1.21 A) (heavy): 1.75 +/- 0.17 A (1.46..2.15 A) Structure 20 (bb ): 1.03 +/- 0.19 A (0.74..1.49 A) (heavy): 1.94 +/- 0.19 A (1.61..2.35 A) Mean structure (bb ): 0.61 +/- 0.17 A (0.41..1.00 A) (heavy): 1.18 +/- 0.19 A (0.92..1.65 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.68 2.71 0.00 0.00 2 THR : 0.89 1.32 0.40 0.81 3 GLU- : 0.53 1.08 0.21 0.88 4 VAL : 0.39 0.66 0.11 0.22 5 TYR : 0.36 2.48 0.12 2.46 6 ASP- : 0.36 1.30 0.08 1.21 7 LEU : 0.33 1.02 0.03 0.97 8 GLU- : 0.31 1.16 0.03 1.09 9 ILE : 0.31 0.61 0.04 0.45 10 THR : 0.27 0.61 0.04 0.54 11 THR : 0.30 0.33 0.04 0.10 12 ASN : 0.35 0.55 0.03 0.36 13 ALA : 0.44 0.48 0.08 0.15 14 THR : 0.48 1.04 0.22 0.83 15 ASP- : 0.65 1.64 0.19 1.15 16 PHE : 0.40 1.76 0.16 1.71 17 PRO : 0.39 0.46 0.05 0.08 18 MET : 0.30 0.97 0.03 0.86 19 GLU- : 0.32 0.88 0.04 0.80 20 LYS+ : 0.30 0.96 0.03 0.85 21 LYS+ : 0.28 0.67 0.06 0.60 22 TYR : 0.31 0.87 0.07 0.74 23 PRO : 0.28 0.31 0.01 0.01 24 ALA : 0.27 0.29 0.01 0.01 25 GLY : 0.28 0.29 0.01 0.01 26 MET : 0.29 0.54 0.03 0.36 27 SER : 0.29 0.32 0.02 0.03 28 LEU : 0.29 0.38 0.02 0.15 29 ASN : 0.35 0.75 0.02 0.68 30 ASP- : 0.31 0.71 0.03 0.56 31 LEU : 0.32 0.83 0.03 0.72 32 LYS+ : 0.36 0.73 0.04 0.69 33 LYS+ : 0.29 0.58 0.02 0.47 34 LYS+ : 0.30 0.85 0.01 0.84 35 LEU : 0.38 0.54 0.01 0.22 36 GLU- : 0.33 1.58 0.03 1.47 37 LEU : 0.30 0.43 0.05 0.12 38 VAL : 0.37 0.48 0.04 0.11 39 VAL : 0.33 0.37 0.02 0.10 40 GLY : 0.35 0.37 0.02 0.03 41 THR : 0.36 0.48 0.04 0.27 42 THR : 0.36 0.44 0.06 0.18 43 VAL : 0.51 0.67 0.04 0.20 44 ASP- : 0.53 0.91 0.03 0.59 45 SER : 0.46 0.49 0.03 0.10 46 MET : 0.41 1.13 0.08 0.98 47 ARG+ : 0.33 1.54 0.06 1.50 48 ILE : 0.28 0.55 0.04 0.43 49 GLN : 0.27 0.78 0.04 0.72 50 LEU : 0.32 0.62 0.04 0.43 51 PHE : 0.39 1.01 0.10 0.87 52 ASP- : 0.55 1.29 0.36 1.27 53 GLY : 1.28 1.38 0.64 0.74 54 ASP- : 2.37 3.87 0.98 2.35 55 ASP- : 1.83 2.63 0.47 1.21 56 GLN : 0.98 1.70 0.23 1.35 57 LEU : 0.53 0.71 0.08 0.47 58 LYS+ : 0.50 0.97 0.08 0.86 59 GLY : 0.48 0.45 0.06 0.06 60 GLU- : 0.44 1.21 0.06 1.19 61 LEU : 0.37 1.00 0.07 0.93 62 THR : 0.41 0.79 0.05 0.63 63 ASP- : 0.32 0.69 0.06 0.60 64 GLY : 0.29 0.30 0.04 0.08 65 ALA : 0.33 0.35 0.03 0.04 66 LYS+ : 0.31 1.05 0.02 1.11 67 SER : 0.30 0.32 0.03 0.05 68 LEU : 0.29 0.51 0.02 0.40 69 LYS+ : 0.33 0.72 0.02 0.63 70 ASP- : 0.36 0.72 0.01 0.54 71 LEU : 0.36 0.41 0.02 0.15 72 GLY : 0.40 0.49 0.08 0.19 73 VAL : 0.44 0.73 0.22 0.56 74 ARG+ : 0.49 1.19 0.19 1.17 75 ASP- : 0.44 0.78 0.08 0.62 76 GLY : 0.35 0.39 0.06 0.12 77 TYR : 0.33 0.97 0.08 0.87 78 ARG+ : 0.31 1.82 0.06 1.85 79 ILE : 0.27 0.49 0.04 0.39 80 HIS+ : 0.25 0.28 0.05 0.11 81 ALA : 0.24 0.25 0.05 0.08 82 VAL : 0.30 0.34 0.05 0.09 83 ASP- : 0.37 0.87 0.06 0.74 84 VAL : 0.50 0.87 0.14 0.73 85 THR : 0.90 1.31 0.29 0.83 86 GLY : 2.03 2.22 0.52 0.70 87 GLY : 1.87 2.10 0.46 0.87 88 ASN : 2.20 2.73 0.70 1.77 89 GLU- : 3.45 4.00 0.60 1.63 90 ASP- : 5.20 5.91 0.00 0.00