Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.53 64 33.8 0.57 1 7.5 0.20 2 65.3 6.53 2 10.05 66 36.0 0.67 1 6.3 0.23 3 78.2 5.19 3 10.10 63 34.9 0.59 3 6.9 0.26 0 54.9 4.96 4 10.18 73 36.1 0.64 1 6.1 0.22 2 58.4 5.54 5 10.58 75 37.2 0.74 0 6.1 0.17 1 77.4 5.29 6 10.60 75 37.5 0.61 1 6.6 0.26 5 88.9 6.65 7 10.64 66 36.0 0.60 2 6.5 0.23 3 87.9 6.30 8 10.67 64 36.5 0.63 0 7.3 0.20 0 71.5 4.68 9 10.71 68 37.2 0.66 2 6.8 0.26 0 75.0 4.85 10 11.16 72 37.5 0.56 1 7.3 0.24 1 68.9 6.76 11 11.52 76 37.5 0.72 1 6.5 0.20 0 72.2 4.94 12 11.65 75 38.7 0.59 3 8.2 0.28 2 73.9 7.04 13 11.78 75 38.3 0.61 4 9.4 0.29 1 66.1 5.06 14 11.82 76 38.3 0.65 3 9.6 0.30 0 61.7 4.59 15 11.84 80 38.3 0.80 2 7.6 0.25 2 74.6 5.97 16 11.97 80 38.0 0.57 5 9.1 0.30 0 65.3 4.55 17 12.14 78 38.1 0.60 4 8.8 0.28 0 55.5 4.74 18 12.21 74 39.2 0.65 2 9.3 0.37 0 60.6 4.73 19 12.22 72 39.6 0.75 1 7.4 0.25 5 83.7 7.90 20 12.25 80 39.3 0.58 4 9.6 0.26 1 57.2 5.81 Ave 11.18 73 37.4 0.64 2 7.6 0.25 1 69.9 5.60 +/- 0.84 5 1.5 0.06 1 1.2 0.04 2 10.0 0.94 Min 9.53 63 33.8 0.56 0 6.1 0.17 0 54.9 4.55 Max 12.25 80 39.6 0.80 5 9.6 0.37 5 88.9 7.90 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 11 - HB THR 11 2.68 6 0.18 0.28 + ++ + + * Upper HB3 LEU 68 - HN LYS+ 69 3.48 19 0.29 0.38 ++++ ++*++++++++++++ Upper HN ASP- 6 - HB3 ASP- 6 3.14 14 0.26 0.45 ++ + +*++ ++++ + ++ Upper HB2 LEU 7 - HN GLU- 8 3.73 2 0.02 0.26 + * Upper HN LEU 7 - HB2 LEU 7 3.33 5 0.14 0.31 + *+ + + Upper HB THR 11 - HN ASN 12 2.71 9 0.19 0.30 ++ + + ++ + + * Upper HN ASN 12 - HB2 ASN 12 3.27 14 0.19 0.29 +++ ++ +++ +*++++ Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 20 0.34 0.48 ++++++*+++++++++++++ Upper HA ALA 24 - HN LYS+ 69 3.48 8 0.19 0.29 + + + ++ ++* Upper HN MET 26 - HB3 MET 26 2.71 6 0.12 0.26 + + *+ + + Upper HB2 MET 26 - HN SER 27 3.64 11 0.16 0.31 +++++ + * +++ + Upper HA MET 26 - HN SER 27 2.62 5 0.09 0.32 + + ++ * Upper HB2 LEU 28 - HN ASN 29 3.33 5 0.19 0.30 + + * + + Upper HN LEU 28 - HB3 LEU 28 2.93 4 0.15 0.24 * + + + Upper HA LEU 35 - HN VAL 38 3.24 2 0.12 0.26 + * Upper HB3 LEU 37 - HN VAL 38 3.64 1 0.03 0.22 * Upper HA VAL 39 - HN THR 41 3.86 14 0.23 0.33 +*+ ++ ++ + + +++++ Upper HA THR 41 - HN THR 42 2.74 8 0.13 0.34 + + ++ + + * + Upper HA THR 41 - HB THR 41 2.83 20 0.23 0.23 ++*+++++++++++++++++ Upper HB VAL 43 - HN ASP- 44 3.05 1 0.08 0.20 * Upper HN SER 45 - HB3 SER 45 3.08 1 0.15 0.20 * Upper HA SER 45 - HN MET 46 2.99 20 0.23 0.27 ++++++*+++++++++++++ Upper HB2 MET 46 - HN ARG+ 47 4.07 2 0.13 0.24 * + Upper HB2 PHE 51 - HN ASP- 52 4.29 1 0.08 0.21 * Upper HN ASP- 54 - HB3 ASP- 54 3.30 5 0.11 0.50 * + +++ Upper HN ASP- 55 - HA ASP- 55 2.52 7 0.09 0.40 + +* +++ + Upper HN GLN 56 - HB2 GLN 56 3.33 2 0.03 0.34 * + Upper HB2 GLN 56 - HN LEU 57 3.92 11 0.23 0.47 +* +++ + +++++ Upper HB3 GLN 56 - HN LEU 57 3.92 1 0.03 0.41 * Upper HA LEU 57 - HN GLY 59 3.58 2 0.11 0.22 * + Upper HB THR 62 - HN ASP- 63 3.61 20 0.37 0.45 +++++++++++*++++++++ Upper HN ASN 29 - HA2 GLY 64 3.83 1 0.01 0.21 * Upper HA ALA 65 - HN LYS+ 66 2.80 20 0.37 0.62 ++++++++*+++++++++++ Upper HN LYS+ 66 - HB3 LYS+ 66 3.02 16 0.27 0.63 ++ ++++*++ +++ ++ ++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.02 4 0.15 0.80 + + * + Upper HA LYS+ 66 - HN SER 67 2.65 1 0.12 0.21 * Upper HN LEU 71 - HB3 LEU 71 3.17 14 0.22 0.32 + ++++++ + +++ ++ * Upper HB2 ARG+ 74 - HN ASP- 75 2.99 17 0.28 0.53 ++++++++++++++*++ Upper HN ASP- 75 - HB2 ASP- 75 3.08 11 0.21 0.37 +++ + *++ ++ ++ Upper HN ASP- 75 - HB3 ASP- 75 3.08 3 0.07 0.28 * + + Upper HA THR 85 - HN GLY 86 2.93 20 0.31 0.33 ++++++++*+++++++++++ Upper HA ASP- 52 - HN GLY 53 3.30 11 0.17 0.33 + *+ ++++++++ Upper HN ASP- 52 - HB3 ASP- 52 3.21 2 0.04 0.31 * + Upper HB3 ASP- 52 - HN GLY 53 3.33 1 0.02 0.49 * Upper HA GLU- 3 - HG2 GLU- 3 2.99 1 0.03 0.57 * Upper HN LEU 68 - HG LEU 68 2.83 4 0.08 0.35 + + * + Upper HB2 PHE 16 - HD3 PRO 17 4.29 2 0.08 0.27 * + Upper HB3 PHE 16 - HD3 PRO 17 4.29 2 0.06 0.26 * + Upper HA ALA 24 - HG LEU 68 4.01 5 0.13 0.49 + + + + * Upper HG LEU 50 - HN ARG+ 78 4.57 6 0.13 0.50 +* +++ + Upper HG LEU 50 - HA TYR 77 5.50 1 0.03 0.49 * Upper HG LEU 50 - HA VAL 73 3.92 3 0.11 0.27 +* + Upper HN GLN 56 - HG2 GLN 56 3.83 1 0.02 0.21 * Upper HN GLN 56 - HG3 GLN 56 3.83 1 0.02 0.33 * Upper HG3 GLN 56 - HN LEU 57 5.16 2 0.04 0.22 + * Upper HG LEU 57 - HA2 GLY 59 5.50 1 0.02 0.40 * Upper HN LYS+ 66 - HG2 LYS+ 66 4.54 3 0.13 0.21 + + * Upper HA LEU 68 - HG LEU 71 3.79 2 0.13 0.30 + * Upper HG LEU 57 - HA LYS+ 58 5.50 1 0.01 0.27 * Upper HG LEU 50 - HA ILE 79 4.32 9 0.21 0.52 + + +++*++ + Upper HA LYS+ 33 - HG2 GLU- 36 3.70 8 0.21 0.42 + + + + + ++* Upper HB3 TYR 5 - QD1 LEU 7 5.60 3 0.06 0.42 + * + Upper HA GLU- 36 - QG2 THR 41 4.95 17 0.28 0.43 +++ +++++ +++++ +*++ Upper HG LEU 50 - QD1 ILE 79 3.74 6 0.17 0.65 +* +++ + Upper HN GLY 25 - HA MET 26 4.07 19 0.32 0.47 ++++++++++*++ ++++++ Upper HB3 HIS 80 - HN ALA 81 4.07 7 0.21 0.34 + ++ +++ * Upper HN HIS 80 - HN ALA 81 4.04 20 0.36 0.39 ++++++++++++++*+++++ Upper HN THR 10 - HN ILE 79 3.98 1 0.11 0.25 * Upper HN ARG+ 47 - HA ALA 81 3.83 18 0.29 0.39 +++ +++ ++++++++*+++ Upper HN MET 46 - HN ARG+ 47 3.95 20 0.47 0.50 *+++++++++++++++++++ Upper HN LEU 61 - HN THR 62 4.10 5 0.08 0.29 + * + ++ Upper HN LEU 7 - HB3 LEU 7 3.33 19 0.28 0.51 ++++*++++++++++++ ++ Upper HB2 ASP- 6 - HN LEU 7 3.79 3 0.13 0.74 + * + Upper HB3 ASP- 6 - HN LEU 7 3.79 8 0.20 0.60 ++ ++ ++ * + Upper HN LEU 7 - HA LYS+ 20 4.63 6 0.14 0.24 + + *+ + + Upper HN ASP- 6 - HN TYR 77 4.57 13 0.21 0.38 + +++++++*++ + + Upper HN VAL 4 - HB VAL 4 3.05 20 0.34 0.41 +++++++++*++++++++++ Upper HB VAL 4 - HN TYR 5 3.17 20 0.27 0.38 +++++++++*++++++++++ Upper HN ASP- 63 - HB3 ASP- 63 2.90 19 0.56 0.67 +* +++++++++++++++++ Upper HN ASP- 63 - HN GLY 64 4.14 8 0.20 0.49 +++ ++ + * + Upper HN VAL 84 - HB VAL 84 3.30 1 0.01 0.24 * Upper HN GLU- 36 - HB3 GLU- 36 3.14 20 0.31 0.39 *+++++++++++++++++++ Upper HN ALA 24 - HN MET 26 3.86 17 0.32 0.44 + +++*++++++++++++ Upper HN SER 27 - HN ASP- 30 3.76 6 0.17 0.34 +++ + *+ Upper HA THR 11 - HN ALA 13 3.70 19 0.29 0.36 ++++++++++*+++++++ + Upper HB2 ASN 12 - HN ALA 13 3.89 10 0.18 0.34 ++ + ++ + +*++ Upper HB3 ASN 12 - HN ALA 13 3.89 3 0.11 0.24 + * + Upper HA LYS+ 69 - HN VAL 73 3.61 1 0.06 0.21 * Upper HB2 SER 45 - HN MET 46 3.83 20 0.29 0.36 +*++++++++++++++++++ Upper HB2 ASP- 70 - HN LEU 71 3.39 20 0.32 0.39 +++++++++++++++++++* Upper HN LYS+ 21 - HN TYR 22 4.26 15 0.22 0.29 +++ ++ + ++++ ++++* Upper HA ASP- 6 - HN LYS+ 21 4.23 12 0.23 0.34 + +++ + ++++*+ + Upper HB ILE 9 - HN THR 10 3.67 8 0.17 0.32 +++ + + +* + Upper HN THR 10 - HN ALA 81 3.70 1 0.07 0.29 * Upper HB2 ASP- 63 - HN LYS+ 66 3.98 1 0.02 0.34 * Upper HB3 ASP- 63 - HN LYS+ 66 3.98 3 0.08 0.25 ++ * Upper HN ASP- 52 - HB2 ASP- 52 3.21 4 0.06 0.32 * + + + Upper HN LYS+ 34 - HB3 LYS+ 34 2.83 20 0.26 0.28 +++++++++*++++++++++ Upper HA SER 27 - HN ASN 29 3.73 1 0.10 0.21 * Upper HN ASP- 55 - HB3 ASP- 55 3.33 10 0.15 0.23 +* + ++++++ + Upper HN ASP- 54 - HN ASP- 55 2.77 5 0.11 0.23 +* ++ + Upper HA2 GLY 53 - HN ASP- 55 3.92 13 0.18 0.30 +++ ++ + ++++*+ + Upper HA1 GLY 53 - HN ASP- 55 3.92 3 0.09 0.53 + + * Upper HA LEU 68 - HN LYS+ 69 3.33 16 0.21 0.22 ++ ++++ +++++++++ * Upper HA ASP- 63 - HN ALA 65 3.67 1 0.09 0.33 * Upper HB2 LEU 37 - HN VAL 38 3.64 20 0.35 0.42 +++++++++++++++++*++ Upper HA ASP- 30 - HN LYS+ 33 3.21 3 0.15 0.21 + + * Upper HN GLN 56 - HB3 GLN 56 3.33 16 0.31 0.54 +++++* +++++ ++++ + Upper HN GLN 56 - HA GLN 56 2.71 14 0.19 0.21 + ++ + +++ +++++* + Upper HA PHE 51 - HN GLN 56 4.04 7 0.19 0.46 + ++++ + * Upper HA TYR 5 - HN ASP- 75 4.32 1 0.06 0.27 * Upper HA THR 42 - HN ASP- 44 3.89 3 0.08 0.35 + *+ Upper HN ASN 12 - HB3 ASN 12 3.27 3 0.04 0.27 * + + Upper HN LEU 37 - HN VAL 39 3.55 3 0.16 0.21 * ++ Upper HN THR 85 - HA THR 85 2.68 20 0.23 0.24 ++++++++*+++++++++++ Upper HB3 GLU- 36 - HN LEU 37 3.36 5 0.17 0.38 + + + +* Upper HB2 LYS+ 66 - HN SER 67 3.61 1 0.07 0.23 * Upper HN SER 67 - HN LYS+ 69 4.23 19 0.30 0.40 +++++*+ ++++++++++++ Upper HA LEU 61 - HN THR 62 2.77 16 0.37 0.64 +++*++++ +++++ ++ + Upper HA2 GLY 40 - HN THR 41 3.33 1 0.13 0.21 * Upper HB2 ASP- 63 - HN GLY 64 3.79 4 0.09 0.46 * ++ + Upper HN THR 42 - HN VAL 43 3.92 20 0.51 0.59 ++*+++++++++++++++++ Upper HB THR 10 - HN THR 11 2.65 2 0.12 0.33 + * Upper HN THR 11 - HA HIS 80 4.42 5 0.15 0.24 ++ + *+ Upper HB2 ASP- 52 - HN GLY 53 3.33 2 0.08 0.30 + * Upper HN GLY 53 - HN ASP- 55 3.83 4 0.12 0.52 * +++ Upper HN GLY 53 - HA TYR 77 4.20 5 0.17 0.43 * +++ + Upper HB3 LEU 71 - HN GLY 72 3.73 3 0.15 0.27 + * + Upper HN LEU 28 - HN LYS+ 66 4.07 3 0.09 0.27 + + * Upper HN SER 27 - HN LEU 28 3.98 20 0.38 0.44 ++*+++++++++++++++++ Upper HN ASP- 83 - HB3 ASP- 83 3.05 20 0.34 0.37 ++++++++++++*+++++++ Upper HN TYR 5 - HN ALA 24 3.70 4 0.14 0.23 * + + + Upper HN VAL 4 - HN ALA 24 3.79 16 0.24 0.32 + +++++++++*+++++ Upper HN MET 18 - HN GLU- 19 3.95 20 0.28 0.31 ++++++++++++++*+++++ Upper HN SER 45 - HN VAL 84 4.72 3 0.15 0.22 + +* Upper HN ILE 48 - HN GLN 49 4.23 7 0.19 0.26 + + * + ++ + Upper HN ASP- 54 - HN GLN 56 3.17 5 0.12 0.46 + + +*+ Upper HN LEU 57 - HN LYS+ 58 4.26 16 0.22 0.31 ++++++ +++ +++ +++* Upper HN GLY 59 - HN GLU- 60 3.95 20 0.40 0.43 +++++*++++++++++++++ Upper HN LEU 50 - HN LEU 61 3.73 1 0.10 0.48 * Upper HN LYS+ 69 - HN GLY 72 4.57 2 0.09 0.31 + * Upper HN SER 67 - HN LEU 68 4.26 20 0.25 0.28 ++++++++++++++++++*+ Upper HA TYR 5 - HN GLY 76 4.63 5 0.16 0.39 ++ ++* Upper HN ARG+ 78 - HN ILE 79 4.32 5 0.17 0.22 + +* + + Upper HN VAL 82 - HN ASP- 83 3.92 20 0.31 0.36 +++++++++++++++++++* Upper HN ALA 13 - HA ALA 13 2.62 20 0.27 0.31 ++++++*+++++++++++++ Upper HN PHE 51 - HA LEU 57 4.66 2 0.13 0.24 * + Upper HA2 GLY 64 - HN LYS+ 66 4.32 4 0.12 0.42 +* + + Upper HN LYS+ 69 - HB3 ASP- 70 4.79 20 0.27 0.34 +++++++++++++++++*++ Upper HB3 ARG+ 74 - HN TYR 77 4.69 9 0.15 0.28 + ++++*+ + + Upper HN THR 42 - HB THR 42 3.42 1 0.14 0.23 * Upper HA ASN 29 - HN ASP- 30 3.14 20 0.43 0.45 +++++++++++*++++++++ Upper HA LYS+ 33 - HN GLU- 36 3.08 1 0.08 0.22 * Upper HA LYS+ 34 - HN LEU 37 2.99 20 0.37 0.47 ++++++*+++++++++++++ Upper HA PHE 51 - HN GLY 59 4.32 1 0.04 0.24 * Upper HN THR 11 - HB THR 11 3.08 20 0.42 0.52 ++++++++++++++*+++++ Upper HA ASP- 70 - HN LEU 71 3.14 20 0.40 0.43 ++++++++++++++++*+++ Upper HA ASP- 63 - HN GLY 64 2.52 14 0.34 0.52 + ++ ++++ +++++ *+ Upper HB THR 11 - HN ALA 81 4.54 1 0.12 0.27 * Upper HN LEU 61 - HG LEU 61 3.52 1 0.02 0.27 * Upper HN ASP- 6 - HG LEU 7 5.50 1 0.01 0.25 * Upper HN ASP- 63 - QD LYS+ 66 6.38 1 0.09 0.22 * Upper HB2 LEU 68 - HN VAL 73 5.50 1 0.02 0.21 * Upper HG3 GLU- 36 - HN THR 41 5.50 2 0.12 0.38 + * Upper HG LEU 28 - HN GLY 64 4.60 1 0.05 0.20 * Upper HN ASN 12 - HD22 ASN 12 5.50 3 0.04 0.31 + +* Upper HN ALA 65 - HG LEU 71 5.50 9 0.19 0.26 + ++* + + ++ + Upper QG2 THR 10 - HN ASN 12 6.40 1 0.09 0.25 * Upper HB3 ARG+ 74 - QE TYR 77 7.20 6 0.11 0.42 ++ +++ * Upper QB GLU- 19 - HN LYS+ 21 5.48 4 0.14 0.36 * + + + Upper HN LYS+ 34 - QD LYS+ 34 3.85 4 0.05 0.28 * + + + Upper HG LEU 50 - QB ASP- 52 5.95 7 0.14 0.32 + + + +++ * Upper HN GLY 53 - QB GLN 56 3.93 5 0.14 0.27 + *++ + Upper HN ASP- 54 - QB ASP- 54 2.96 1 0.03 0.22 * Upper HN LYS+ 66 - QB LYS+ 66 2.76 4 0.05 0.31 + + + * Upper HN ASP- 75 - QB ASP- 75 2.77 3 0.09 0.25 + + * Angle PSI TYR 5 112.00 140.00 1 2.16 6.02 * Angle PSI ASP- 6 116.00 142.00 4 2.50 7.83 + + + * Angle PHI LEU 7 235.00 273.00 3 2.29 7.90 + + * Angle PSI LEU 7 129.00 155.00 3 1.95 6.65 *+ + Angle PHI GLU- 8 213.00 249.00 2 1.43 5.87 +* Angle PHI LEU 37 285.00 305.00 4 2.95 6.02 + + * + Angle PSI THR 62 358.00 18.00 2 4.38 5.04 + * Angle PHI LYS+ 69 285.00 305.00 6 3.00 6.76 + ++ * ++ Angle PSI LEU 71 347.00 19.00 2 3.56 5.97 * + Angle PSI TYR 77 118.00 156.00 1 1.94 5.79 * 176 violated distance constraints. 10 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.60 +/- 0.13 A (0.41..0.89 A) Average heavy atom RMSD to mean : 1.15 +/- 0.09 A (1.02..1.35 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 0.61 0.95 0.72 0.77 0.79 0.76 0.72 0.65 0.75 0.67 0.85 0.57 0.47 0.80 0.55 0.52 0.97 1.16 0.97 0.43 2 1.56 0.91 0.78 0.88 0.63 0.67 0.77 0.80 0.85 0.63 0.85 0.79 0.71 0.93 0.71 0.73 0.96 1.07 0.99 0.51 3 1.61 1.61 1.08 0.64 1.07 1.03 1.07 1.12 1.14 1.01 1.18 1.03 0.96 1.18 1.04 0.99 0.58 0.78 0.74 0.74 4 1.38 1.55 1.61 0.95 0.83 0.62 0.86 0.98 0.75 0.57 0.71 0.89 0.78 1.06 0.72 0.72 1.18 1.28 1.06 0.62 5 1.68 1.63 1.36 1.67 1.00 0.92 0.88 0.89 1.02 0.82 1.09 0.86 0.80 1.06 0.93 0.87 0.67 0.84 0.74 0.61 6 1.72 1.39 1.90 1.75 1.53 0.64 0.95 0.76 0.68 0.78 0.63 0.90 0.79 0.70 0.85 0.92 1.15 1.19 1.20 0.61 7 1.75 1.47 1.93 1.54 1.67 1.32 0.76 0.80 0.67 0.61 0.63 0.87 0.75 0.91 0.79 0.83 1.04 1.13 1.06 0.53 8 1.64 1.46 1.94 1.56 1.87 1.69 1.48 0.69 0.87 0.62 0.91 0.72 0.70 0.98 0.77 0.70 1.03 0.99 0.94 0.56 9 1.61 1.54 2.05 1.87 1.69 1.33 1.49 1.56 0.78 0.73 0.86 0.60 0.66 0.65 0.73 0.76 1.07 1.14 1.04 0.55 10 1.49 1.58 1.99 1.48 1.95 1.55 1.50 1.45 1.57 0.66 0.53 0.83 0.68 0.65 0.78 0.84 1.26 1.20 1.23 0.60 11 1.66 1.24 1.74 1.43 1.73 1.60 1.30 1.29 1.65 1.46 0.71 0.74 0.70 0.94 0.72 0.68 1.06 1.05 0.96 0.46 12 1.65 1.51 1.90 1.39 1.90 1.47 1.28 1.35 1.71 1.26 1.24 0.92 0.80 0.76 0.90 0.96 1.31 1.29 1.29 0.67 13 1.56 1.66 1.73 1.64 1.62 1.84 1.95 1.79 1.63 1.82 1.78 1.87 0.47 0.83 0.59 0.56 1.00 1.17 0.85 0.51 14 1.25 1.62 1.58 1.48 1.69 1.84 1.74 1.70 1.76 1.60 1.62 1.64 1.29 0.70 0.49 0.47 0.98 1.12 0.92 0.41 15 1.66 1.74 2.03 1.90 1.75 1.23 1.63 1.76 1.31 1.48 1.88 1.58 1.85 1.76 0.80 0.99 1.27 1.24 1.28 0.70 16 1.37 1.73 1.69 1.43 1.53 1.66 1.64 1.83 1.60 1.74 1.75 1.79 1.39 1.28 1.60 0.55 1.05 1.20 0.96 0.51 17 1.21 1.68 1.64 1.44 1.73 1.82 1.83 1.63 1.73 1.66 1.66 1.78 1.30 1.07 1.86 1.26 0.98 1.21 0.87 0.51 18 1.87 1.88 1.48 1.83 1.40 1.90 1.92 2.11 2.00 2.19 1.95 2.13 1.68 1.61 2.03 1.50 1.70 0.82 0.64 0.78 19 1.94 1.55 1.47 1.84 1.61 1.77 1.75 1.62 1.92 1.85 1.52 1.73 2.01 1.88 1.98 2.01 2.01 1.77 0.88 0.89 20 1.74 1.80 1.38 1.67 1.51 2.06 2.03 1.92 1.98 2.07 1.79 2.00 1.28 1.40 2.16 1.55 1.44 1.36 1.73 0.75 mean 1.06 1.04 1.23 1.06 1.14 1.14 1.13 1.16 1.18 1.17 1.06 1.13 1.16 1.02 1.27 1.06 1.08 1.35 1.31 1.26 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.75 +/- 0.18 A (0.47..1.16 A) (heavy): 1.60 +/- 0.19 A (1.21..1.94 A) Structure 2 (bb ): 0.80 +/- 0.13 A (0.61..1.07 A) (heavy): 1.59 +/- 0.15 A (1.24..1.88 A) Structure 3 (bb ): 0.97 +/- 0.17 A (0.58..1.18 A) (heavy): 1.72 +/- 0.22 A (1.36..2.05 A) Structure 4 (bb ): 0.87 +/- 0.19 A (0.57..1.28 A) (heavy): 1.60 +/- 0.17 A (1.38..1.90 A) Structure 5 (bb ): 0.87 +/- 0.12 A (0.64..1.09 A) (heavy): 1.66 +/- 0.15 A (1.36..1.95 A) Structure 6 (bb ): 0.87 +/- 0.19 A (0.63..1.20 A) (heavy): 1.65 +/- 0.23 A (1.23..2.06 A) Structure 7 (bb ): 0.81 +/- 0.16 A (0.61..1.13 A) (heavy): 1.64 +/- 0.23 A (1.28..2.03 A) Structure 8 (bb ): 0.84 +/- 0.13 A (0.62..1.07 A) (heavy): 1.67 +/- 0.21 A (1.29..2.11 A) Structure 9 (bb ): 0.83 +/- 0.17 A (0.60..1.14 A) (heavy): 1.68 +/- 0.21 A (1.31..2.05 A) Structure 10 (bb ): 0.85 +/- 0.22 A (0.53..1.26 A) (heavy): 1.67 +/- 0.25 A (1.26..2.19 A) Structure 11 (bb ): 0.77 +/- 0.16 A (0.57..1.06 A) (heavy): 1.59 +/- 0.22 A (1.24..1.95 A) Structure 12 (bb ): 0.90 +/- 0.23 A (0.53..1.31 A) (heavy): 1.64 +/- 0.26 A (1.24..2.13 A) Structure 13 (bb ): 0.80 +/- 0.18 A (0.47..1.17 A) (heavy): 1.67 +/- 0.22 A (1.28..2.01 A) Structure 14 (bb ): 0.73 +/- 0.18 A (0.47..1.12 A) (heavy): 1.57 +/- 0.22 A (1.07..1.88 A) Structure 15 (bb ): 0.93 +/- 0.21 A (0.65..1.28 A) (heavy): 1.75 +/- 0.24 A (1.23..2.16 A) Structure 16 (bb ): 0.80 +/- 0.19 A (0.49..1.20 A) (heavy): 1.60 +/- 0.20 A (1.26..2.01 A) Structure 17 (bb ): 0.80 +/- 0.19 A (0.47..1.21 A) (heavy): 1.60 +/- 0.25 A (1.07..2.01 A) Structure 18 (bb ): 1.00 +/- 0.20 A (0.58..1.31 A) (heavy): 1.80 +/- 0.25 A (1.36..2.19 A) Structure 19 (bb ): 1.09 +/- 0.16 A (0.78..1.29 A) (heavy): 1.79 +/- 0.17 A (1.47..2.01 A) Structure 20 (bb ): 0.98 +/- 0.18 A (0.64..1.29 A) (heavy): 1.73 +/- 0.28 A (1.28..2.16 A) Mean structure (bb ): 0.60 +/- 0.13 A (0.41..0.89 A) (heavy): 1.15 +/- 0.09 A (1.02..1.35 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.38 3.37 0.00 0.00 2 THR : 1.28 1.70 0.25 0.90 3 GLU- : 0.56 1.32 0.28 0.98 4 VAL : 0.35 0.38 0.10 0.13 5 TYR : 0.33 2.72 0.06 2.53 6 ASP- : 0.36 0.99 0.09 0.87 7 LEU : 0.47 0.90 0.09 0.54 8 GLU- : 0.46 1.37 0.06 1.38 9 ILE : 0.36 0.56 0.06 0.29 10 THR : 0.29 0.42 0.06 0.24 11 THR : 0.31 0.35 0.04 0.09 12 ASN : 0.45 1.01 0.03 1.03 13 ALA : 0.49 0.52 0.03 0.06 14 THR : 0.39 0.45 0.04 0.15 15 ASP- : 0.47 0.99 0.04 0.71 16 PHE : 0.53 2.46 0.10 2.15 17 PRO : 0.46 0.50 0.04 0.07 18 MET : 0.42 0.82 0.03 0.56 19 GLU- : 0.40 0.82 0.04 0.67 20 LYS+ : 0.40 1.07 0.06 0.91 21 LYS+ : 0.39 0.75 0.06 0.63 22 TYR : 0.38 0.92 0.05 0.73 23 PRO : 0.41 0.45 0.04 0.05 24 ALA : 0.40 0.45 0.06 0.12 25 GLY : 0.32 0.34 0.05 0.07 26 MET : 0.38 0.71 0.09 0.60 27 SER : 0.44 0.48 0.06 0.07 28 LEU : 0.47 0.52 0.02 0.15 29 ASN : 0.53 1.09 0.01 0.97 30 ASP- : 0.52 0.84 0.02 0.54 31 LEU : 0.45 0.63 0.02 0.31 32 LYS+ : 0.43 0.95 0.03 0.92 33 LYS+ : 0.41 1.19 0.02 1.04 34 LYS+ : 0.40 0.94 0.01 0.73 35 LEU : 0.39 0.48 0.01 0.09 36 GLU- : 0.35 1.36 0.03 1.25 37 LEU : 0.36 0.44 0.03 0.15 38 VAL : 0.43 0.52 0.03 0.10 39 VAL : 0.35 0.37 0.04 0.09 40 GLY : 0.35 0.38 0.06 0.10 41 THR : 0.40 0.53 0.09 0.21 42 THR : 0.51 0.73 0.09 0.18 43 VAL : 0.53 0.69 0.05 0.12 44 ASP- : 0.45 0.80 0.03 0.54 45 SER : 0.41 0.44 0.02 0.05 46 MET : 0.42 0.85 0.06 0.67 47 ARG+ : 0.39 1.21 0.04 1.12 48 ILE : 0.32 0.56 0.04 0.42 49 GLN : 0.26 0.67 0.04 0.65 50 LEU : 0.27 0.46 0.07 0.31 51 PHE : 0.34 0.87 0.10 0.76 52 ASP- : 0.68 1.33 0.43 1.19 53 GLY : 1.25 1.32 0.63 0.80 54 ASP- : 1.23 2.25 0.63 1.24 55 ASP- : 0.77 1.30 0.27 0.72 56 GLN : 0.52 1.32 0.11 0.93 57 LEU : 0.46 0.77 0.05 0.44 58 LYS+ : 0.49 0.96 0.05 0.70 59 GLY : 0.63 0.62 0.11 0.18 60 GLU- : 0.53 1.02 0.08 0.79 61 LEU : 0.50 0.94 0.12 0.68 62 THR : 0.71 0.86 0.05 0.11 63 ASP- : 0.46 0.95 0.20 0.84 64 GLY : 0.64 0.69 0.19 0.18 65 ALA : 0.56 0.62 0.08 0.15 66 LYS+ : 0.47 0.87 0.06 0.84 67 SER : 0.39 0.41 0.04 0.05 68 LEU : 0.43 0.72 0.02 0.41 69 LYS+ : 0.37 0.76 0.03 0.57 70 ASP- : 0.37 0.72 0.02 0.53 71 LEU : 0.41 0.56 0.03 0.17 72 GLY : 0.46 0.49 0.07 0.16 73 VAL : 0.49 0.86 0.30 0.75 74 ARG+ : 0.42 1.07 0.26 1.07 75 ASP- : 0.33 1.17 0.09 1.07 76 GLY : 0.31 0.32 0.04 0.05 77 TYR : 0.29 1.95 0.08 1.82 78 ARG+ : 0.27 1.55 0.06 1.63 79 ILE : 0.23 0.53 0.04 0.47 80 HIS : 0.24 0.29 0.07 0.14 81 ALA : 0.24 0.25 0.04 0.04 82 VAL : 0.28 0.34 0.03 0.07 83 ASP- : 0.38 0.68 0.02 0.52 84 VAL : 0.50 0.60 0.03 0.18 85 THR : 0.58 0.61 0.03 0.08 86 GLY : 0.79 0.84 0.07 0.10 87 GLY : 1.08 1.28 0.21 0.57 88 ASN : 1.41 1.62 0.39 1.15 89 GLU- : 2.72 3.05 0.31 1.15 90 ASP- : 3.64 3.86 0.00 0.00