Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.40 11 8.5 0.69 0 1.9 0.15 1 26.3 5.09 2 2.46 11 9.2 0.69 0 1.5 0.11 1 30.1 5.31 3 2.54 12 8.7 0.69 0 1.9 0.10 1 26.1 5.28 4 2.62 14 9.3 0.69 0 2.0 0.11 1 28.6 5.19 5 2.64 13 9.8 0.69 0 2.1 0.13 1 33.0 5.37 6 2.67 14 9.7 0.71 0 2.2 0.11 0 29.1 3.84 7 2.70 15 9.5 0.69 0 1.9 0.11 1 34.3 5.21 8 2.71 13 9.7 0.69 0 2.1 0.14 1 27.4 5.04 9 2.76 12 9.6 0.69 0 2.7 0.12 1 39.2 5.22 10 2.76 14 8.9 0.69 0 2.5 0.19 1 43.1 5.27 11 2.79 13 9.3 0.69 0 2.1 0.11 1 26.5 5.12 12 2.84 15 9.9 0.69 0 2.3 0.15 1 42.7 5.36 13 2.85 11 9.2 0.69 1 2.3 0.21 1 30.1 5.27 14 2.85 14 9.4 0.70 0 1.6 0.12 0 27.4 4.88 15 2.88 18 10.4 0.69 0 2.0 0.11 1 30.1 5.34 16 2.93 14 9.8 0.69 1 2.7 0.29 0 28.8 4.95 17 2.95 15 9.9 0.69 0 2.5 0.14 1 28.3 5.21 18 2.98 17 9.7 0.67 1 1.8 0.22 1 35.6 6.41 19 2.98 16 9.5 0.69 0 2.0 0.13 1 27.8 5.31 20 3.00 16 10.3 0.69 0 2.3 0.15 1 38.0 5.06 Ave 2.77 14 9.5 0.69 0 2.1 0.14 1 31.6 5.19 +/- 0.17 2 0.5 0.01 0 0.3 0.05 0 5.3 0.43 Min 2.40 11 8.5 0.67 0 1.5 0.10 0 26.1 3.84 Max 3.00 18 10.4 0.71 1 2.7 0.29 1 43.1 6.41 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 ARG+ 53 - HN GLU- 54 3.05 20 0.41 0.42 *+++++++++++++++++++ Upper HN LEU 17 - HB2 LEU 17 3.33 1 0.01 0.26 * Upper HA VAL 87 - HB VAL 87 2.77 4 0.05 0.26 * + + + Upper HN THR 38 - HB THR 38 3.14 2 0.03 0.38 + * Upper HB THR 38 - HN THR 39 3.55 1 0.03 0.20 * Upper HB3 PRO 35 - HN ALA 37 4.20 1 0.01 0.23 * Upper HB2 ASP- 36 - HN ALA 37 3.55 1 0.02 0.31 * Upper HB3 ASP- 36 - HN ALA 37 3.55 1 0.02 0.36 * Upper HB2 LEU 17 - HN GLU- 18 3.83 1 0.13 0.34 * Upper HN LEU 23 - HB3 LEU 23 3.52 1 0.06 0.21 * Upper HN GLN 16 - HB3 GLN 16 3.42 1 0.06 0.21 * Upper HA GLU- 56 - HB3 GLU- 56 2.62 8 0.19 0.43 ++* + + + + + Upper HB3 PRO 52 - HN LYS+ 55 3.80 2 0.17 0.30 * + Upper HN LYS+ 78 - HB3 LYS+ 78 3.45 2 0.07 0.30 * + Upper HA VAL 13 - HB VAL 13 2.80 8 0.12 0.23 +++ + ++ +* Upper HA LYS+ 32 - HG3 LYS+ 32 3.86 4 0.15 0.23 + ++* Upper HA LYS+ 32 - HG2 LYS+ 32 3.86 1 0.02 0.34 * Upper HG3 LYS+ 32 - HN ALA 33 4.11 1 0.01 0.23 * Upper HA LYS+ 20 - HG2 LYS+ 32 4.82 1 0.02 0.24 * Upper HA ILE 100 - QG2 ILE 101 5.07 1 0.12 0.20 * Upper HN ALA 33 - HN PHE 34 4.11 20 0.35 0.43 +++++++++++++*++++++ Upper HB2 GLU- 18 - HN ILE 19 3.95 20 0.30 0.39 ++++++++*+++++++++++ Upper HB3 LEU 17 - HN GLU- 18 3.83 12 0.13 0.23 ++ *+++ + + ++ + + Upper HA GLN 16 - HN LEU 17 3.14 1 0.02 0.29 * Upper HN LEU 17 - HB3 LEU 17 3.33 6 0.10 0.33 + + * ++ + Upper HA LYS+ 55 - HN GLU- 56 2.93 2 0.04 0.39 * + Upper HN GLU- 56 - HB3 GLU- 56 2.99 1 0.03 0.40 * Upper HN GLU- 56 - HB2 GLU- 56 2.99 12 0.28 0.54 + +++ + ++++ + +* Upper HN ALA 93 - HN VAL 94 3.67 20 0.45 0.45 ++++++++++++*+++++++ Upper HA SER 77 - HN LYS+ 78 3.24 2 0.06 0.31 * + Upper HA VAL 13 - HN HIS+ 14 2.87 3 0.04 0.26 * + + Upper HA GLU- 54 - HN LYS+ 55 3.14 20 0.31 0.34 +++++++++++++++++++* Upper HN LEU 17 - HN PHE 34 3.42 4 0.14 0.22 + + * + Upper HB2 LYS+ 44 - HN GLU- 45 3.67 1 0.02 0.31 * Upper HA THR 38 - HN THR 39 2.62 16 0.27 0.41 ++++++*+++ ++++ ++ Upper HN THR 38 - HN THR 39 3.92 20 0.40 0.58 +++++++++++++++++++* Upper HN ASN 57 - HA ASN 57 2.56 2 0.02 0.23 + * Upper HB2 GLU- 56 - HN ASN 57 3.67 1 0.05 0.21 * Upper HB3 GLU- 56 - HN ASN 57 3.67 6 0.09 0.26 * ++ ++ + Upper HA ALA 91 - HN GLY 92 2.93 1 0.01 0.27 * Upper HN ALA 91 - HN GLY 92 3.70 1 0.01 0.26 * Upper HN ASN 57 - HN GLY 58 3.36 2 0.02 0.24 * + Upper HA GLU- 56 - HN ASN 57 2.52 2 0.07 0.24 + * Upper HN LEU 90 - HN ALA 91 3.64 20 0.69 0.71 +++++*++++++++++++++ Upper HN ARG+ 84 - HB2 ARG+ 84 3.24 2 0.03 0.28 * + Upper HB VAL 87 - HN SER 88 4.11 2 0.07 0.34 + * Upper HB3 PRO 35 - HN THR 38 4.23 2 0.10 0.28 *+ Upper HN GLU- 75 - HA GLU- 75 2.49 11 0.19 0.26 +++++* ++ + + + Upper HG2 LYS+ 32 - HN ALA 33 4.11 3 0.13 0.30 + * + Upper HN LYS+ 78 - HG2 LYS+ 78 4.45 1 0.03 0.20 * Angle PSI LEU 90 115.00 149.00 17 5.19 6.41 +++++ +++++++ + +*++ 50 violated distance constraints. 1 violated angle constraint. RMSDs for residues 16..68, 94..103: Average backbone RMSD to mean : 0.91 +/- 0.33 A (0.50..1.64 A) Average heavy atom RMSD to mean : 1.34 +/- 0.40 A (0.93..2.40 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 16..68, 94..103.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.34 0.92 1.05 1.00 0.50 1.40 0.85 1.04 1.11 0.72 1.47 0.58 1.25 2.12 1.55 2.07 1.07 1.33 2.12 0.86 2 1.74 1.02 0.77 0.89 1.17 1.48 1.15 0.87 1.13 1.12 1.58 1.33 0.71 2.03 1.48 1.85 0.84 1.19 2.10 0.86 3 1.48 1.47 0.85 0.96 0.87 0.95 0.75 0.99 0.82 0.60 1.07 0.74 0.84 1.83 1.26 1.81 0.86 1.10 1.76 0.50 4 1.73 1.44 1.55 0.73 1.00 1.28 0.99 0.57 1.14 0.91 1.41 1.03 0.58 2.01 1.25 1.76 0.64 1.03 2.05 0.64 5 1.56 1.46 1.56 1.51 0.95 1.61 0.91 0.83 1.19 0.92 1.61 1.09 0.93 1.98 1.58 1.74 0.84 1.32 2.01 0.79 6 1.26 1.68 1.55 1.58 1.50 1.38 0.89 0.88 0.98 0.79 1.44 0.72 1.17 1.96 1.51 1.92 0.92 1.29 2.01 0.75 7 1.91 1.95 1.50 1.93 2.12 1.94 1.37 1.37 1.00 1.23 0.70 1.24 1.10 2.04 0.96 2.04 1.20 1.10 2.04 0.96 8 1.47 1.51 1.24 1.64 1.48 1.48 1.91 1.20 1.05 0.60 1.47 0.64 1.03 2.12 1.66 2.11 1.13 1.26 2.01 0.83 9 1.69 1.44 1.59 1.34 1.42 1.45 1.76 1.81 1.12 1.09 1.47 1.13 0.82 2.03 1.21 1.74 0.56 1.09 2.09 0.72 10 1.71 1.76 1.45 1.87 1.75 1.61 1.65 1.60 1.78 0.92 0.87 1.10 1.03 1.94 1.35 1.93 0.96 1.01 2.00 0.74 11 1.41 1.61 1.24 1.51 1.51 1.47 1.88 1.33 1.76 1.70 1.32 0.57 0.99 1.97 1.45 1.99 1.01 1.06 1.95 0.66 12 2.05 2.12 1.78 1.99 2.26 2.09 1.51 2.11 2.10 1.75 2.06 1.40 1.30 2.02 1.22 1.99 1.23 1.20 2.06 1.04 13 1.36 1.63 1.36 1.65 1.63 1.42 1.76 1.30 1.63 1.81 1.33 1.96 1.14 2.14 1.47 2.15 1.10 1.18 2.06 0.81 14 1.77 1.28 1.38 1.46 1.60 1.72 1.59 1.58 1.37 1.78 1.62 1.95 1.43 1.96 1.10 1.77 0.59 0.84 2.00 0.64 15 3.09 2.82 2.85 2.88 2.96 2.87 3.05 3.01 3.01 3.01 2.87 3.03 2.92 2.80 2.10 0.91 1.87 2.18 0.72 1.62 16 2.09 2.06 1.75 1.93 2.07 2.01 1.57 2.10 1.71 1.89 2.07 1.96 2.05 1.77 3.15 1.95 1.10 1.06 2.13 1.07 17 2.63 2.48 2.44 2.47 2.36 2.51 2.76 2.70 2.48 2.67 2.57 2.73 2.67 2.44 1.85 2.63 1.60 2.06 1.21 1.52 18 1.54 1.38 1.43 1.40 1.46 1.46 1.59 1.63 1.09 1.62 1.61 1.84 1.55 1.20 2.85 1.58 2.29 0.93 1.95 0.55 19 1.82 1.58 1.60 1.54 1.78 1.79 1.68 1.72 1.61 1.77 1.55 1.86 1.51 1.36 3.07 1.68 2.71 1.41 2.22 0.89 20 2.86 2.71 2.57 2.75 2.72 2.68 2.83 2.70 2.81 2.86 2.66 2.84 2.62 2.69 1.42 2.87 1.77 2.66 2.92 1.64 mean 1.24 1.14 0.95 1.14 1.19 1.14 1.35 1.18 1.14 1.28 1.12 1.55 1.11 1.03 2.40 1.48 1.99 0.93 1.22 2.18 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.24 +/- 0.48 A (0.50..2.12 A) (heavy): 1.85 +/- 0.50 A (1.26..3.09 A) Structure 2 (bb ): 1.27 +/- 0.41 A (0.71..2.10 A) (heavy): 1.80 +/- 0.45 A (1.28..2.82 A) Structure 3 (bb ): 1.05 +/- 0.36 A (0.60..1.83 A) (heavy): 1.67 +/- 0.45 A (1.24..2.85 A) Structure 4 (bb ): 1.11 +/- 0.44 A (0.57..2.05 A) (heavy): 1.80 +/- 0.45 A (1.34..2.88 A) Structure 5 (bb ): 1.21 +/- 0.41 A (0.73..2.01 A) (heavy): 1.83 +/- 0.46 A (1.42..2.96 A) Structure 6 (bb ): 1.18 +/- 0.43 A (0.50..2.01 A) (heavy): 1.79 +/- 0.45 A (1.26..2.87 A) Structure 7 (bb ): 1.34 +/- 0.38 A (0.70..2.04 A) (heavy): 1.94 +/- 0.45 A (1.50..3.05 A) Structure 8 (bb ): 1.22 +/- 0.47 A (0.60..2.12 A) (heavy): 1.81 +/- 0.51 A (1.24..3.01 A) Structure 9 (bb ): 1.16 +/- 0.42 A (0.56..2.09 A) (heavy): 1.78 +/- 0.50 A (1.09..3.01 A) Structure 10 (bb ): 1.19 +/- 0.36 A (0.82..2.00 A) (heavy): 1.90 +/- 0.44 A (1.45..3.01 A) Structure 11 (bb ): 1.12 +/- 0.45 A (0.57..1.99 A) (heavy): 1.78 +/- 0.47 A (1.24..2.87 A) Structure 12 (bb ): 1.41 +/- 0.36 A (0.70..2.06 A) (heavy): 2.10 +/- 0.38 A (1.51..3.03 A) Structure 13 (bb ): 1.20 +/- 0.49 A (0.57..2.15 A) (heavy): 1.77 +/- 0.48 A (1.30..2.92 A) Structure 14 (bb ): 1.11 +/- 0.41 A (0.58..2.00 A) (heavy): 1.73 +/- 0.45 A (1.20..2.80 A) Structure 15 (bb ): 1.89 +/- 0.39 A (0.72..2.18 A) (heavy): 2.82 +/- 0.43 A (1.42..3.15 A) Structure 16 (bb ): 1.44 +/- 0.34 A (0.96..2.13 A) (heavy): 2.05 +/- 0.42 A (1.57..3.15 A) Structure 17 (bb ): 1.82 +/- 0.31 A (0.91..2.15 A) (heavy): 2.48 +/- 0.27 A (1.77..2.76 A) Structure 18 (bb ): 1.07 +/- 0.38 A (0.56..1.95 A) (heavy): 1.66 +/- 0.46 A (1.09..2.85 A) Structure 19 (bb ): 1.29 +/- 0.41 A (0.84..2.22 A) (heavy): 1.84 +/- 0.49 A (1.36..3.07 A) Structure 20 (bb ): 1.92 +/- 0.36 A (0.72..2.22 A) (heavy): 2.63 +/- 0.38 A (1.42..2.92 A) Mean structure (bb ): 0.91 +/- 0.33 A (0.50..1.64 A) (heavy): 1.34 +/- 0.40 A (0.93..2.40 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 8.90 9.69 0.00 0.00 11 ALA : 7.29 7.32 0.89 1.47 12 GLU- : 5.65 6.33 0.77 2.88 13 VAL : 4.83 5.25 0.82 1.97 14 HIS+ : 3.52 4.91 0.89 2.87 15 ASN : 1.53 2.34 0.82 2.66 16 GLN : 0.84 1.27 0.21 1.10 17 LEU : 0.63 1.24 0.03 0.98 18 GLU- : 0.58 0.93 0.03 0.56 19 ILE : 0.48 0.60 0.07 0.33 20 LYS+ : 0.40 0.80 0.05 0.68 21 PHE : 0.42 0.88 0.06 0.81 22 ARG+ : 0.48 1.45 0.09 1.40 23 LEU : 0.55 0.84 0.13 0.59 24 THR : 0.76 1.23 0.20 0.65 25 ASP- : 1.48 2.25 0.26 1.12 26 GLY : 2.09 2.14 0.86 0.91 27 SER : 0.87 1.09 0.53 0.94 28 ASP- : 0.55 0.99 0.17 0.69 29 ILE : 0.49 0.71 0.04 0.55 30 GLY : 0.61 0.61 0.08 0.14 31 PRO : 0.56 0.62 0.05 0.09 32 LYS+ : 0.56 0.98 0.04 0.80 33 ALA : 0.71 0.80 0.06 0.10 34 PHE : 0.66 1.23 0.13 0.76 35 PRO : 0.69 0.84 0.08 0.18 36 ASP- : 0.95 1.47 0.17 0.81 37 ALA : 1.31 1.51 0.30 0.50 38 THR : 0.99 1.15 0.15 0.64 39 THR : 0.68 0.81 0.13 0.29 40 VAL : 0.73 0.87 0.05 0.11 41 SER : 0.59 0.81 0.03 0.51 42 ALA : 0.47 0.50 0.03 0.05 43 LEU : 0.57 1.23 0.02 1.12 44 LYS+ : 0.62 1.66 0.03 1.35 45 GLU- : 0.53 0.89 0.03 0.58 46 THR : 0.55 0.66 0.03 0.19 47 VAL : 0.58 0.75 0.04 0.35 48 ILE : 0.58 0.72 0.06 0.38 49 SER : 0.85 1.00 0.14 0.36 50 GLU- : 0.94 1.89 0.22 1.28 51 TRP : 0.66 0.75 0.13 0.26 52 PRO : 0.71 0.79 0.06 0.10 53 ARG+ : 1.15 2.36 0.07 1.95 54 GLU- : 1.62 2.27 0.07 1.06 55 LYS+ : 1.53 2.09 0.12 1.26 56 GLU- : 1.80 2.92 0.33 1.48 57 ASN : 1.19 1.59 0.31 0.80 58 GLY : 0.82 0.79 0.34 0.44 59 PRO : 0.63 0.72 0.14 0.22 60 LYS+ : 0.75 1.61 0.15 1.11 61 THR : 0.59 0.68 0.08 0.20 62 VAL : 0.64 0.97 0.06 0.57 63 LYS+ : 0.77 1.31 0.07 0.81 64 GLU- : 0.72 1.33 0.15 1.16 65 VAL : 0.59 0.81 0.19 0.55 66 LYS+ : 0.51 1.14 0.08 0.95 67 LEU : 0.49 1.06 0.07 0.75 68 ILE : 0.63 0.81 0.09 0.38 69 SER : 1.14 1.29 0.07 0.19 70 ALA : 1.50 1.60 0.06 0.11 71 GLY : 1.41 1.44 0.05 0.08 72 LYS+ : 1.21 1.60 0.07 0.90 73 VAL : 0.97 1.18 0.06 0.62 74 LEU : 0.98 1.38 0.29 1.10 75 GLU- : 1.40 2.06 0.40 1.29 76 ASN : 1.69 2.09 0.14 0.95 77 SER : 1.80 2.12 0.25 0.62 78 LYS+ : 1.33 2.10 0.26 1.39 79 THR : 1.22 1.34 0.16 0.46 80 VAL : 1.05 1.09 0.06 0.16 81 LYS+ : 1.36 1.76 0.06 0.98 82 ASP- : 1.54 1.94 0.09 0.78 83 TYR : 1.59 2.45 0.18 1.90 84 ARG+ : 1.60 2.17 0.33 1.63 85 SER : 2.35 2.81 0.35 0.89 86 PRO : 3.07 3.56 0.41 0.95 87 VAL : 3.53 3.99 0.58 1.07 88 SER : 3.28 3.54 0.89 1.82 89 ASN : 2.72 3.71 0.63 1.90 90 LEU : 2.15 3.30 0.84 2.62 91 ALA : 1.98 2.22 0.43 0.71 92 GLY : 1.21 1.20 0.29 0.34 93 ALA : 0.90 0.92 0.06 0.07 94 VAL : 0.68 1.02 0.03 0.62 95 THR : 0.57 0.76 0.07 0.31 96 THR : 0.55 0.59 0.04 0.13 97 MET : 0.51 0.91 0.08 0.70 98 HIS+ : 0.49 1.16 0.05 0.95 99 VAL : 0.49 0.59 0.04 0.12 100 ILE : 0.48 0.76 0.08 0.52 101 ILE : 0.58 0.85 0.07 0.49 102 GLN : 0.81 1.37 0.08 1.06 103 ALA : 1.09 1.16 0.12 0.16 104 PRO : 1.50 1.58 0.07 0.14 105 VAL : 2.03 2.37 0.17 0.57 106 THR : 2.39 2.92 1.00 2.26 107 GLU- : 3.59 5.18 0.76 3.02 108 LYS+ : 4.88 6.05 0.81 3.10 109 GLU- : 5.97 7.03 0.81 3.00 110 LYS+ : 7.25 8.31 0.00 0.00