Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.34 20 14.7 1.32 2 3.8 0.26 6 172.6 26.95 2 9.34 27 14.6 0.76 1 5.2 0.20 9 217.1 27.41 3 9.47 24 14.7 1.38 2 4.1 0.24 6 163.9 26.89 4 9.50 24 14.4 1.29 2 4.0 0.24 5 159.4 27.02 5 9.50 25 14.8 1.35 1 3.7 0.23 6 152.4 27.02 6 9.54 22 14.7 1.39 1 4.0 0.25 10 193.7 27.22 7 9.55 25 14.9 1.35 2 3.8 0.23 6 156.5 26.99 8 9.57 24 15.3 1.34 2 4.2 0.26 7 176.7 27.23 9 9.68 24 14.8 1.34 1 4.1 0.24 8 171.6 27.51 10 9.69 28 15.4 0.65 1 5.5 0.21 12 250.9 27.23 11 9.71 22 15.2 1.35 2 3.9 0.26 6 183.8 28.18 12 9.72 23 14.6 1.39 1 4.1 0.26 10 201.3 26.99 13 9.73 26 15.4 1.35 1 5.0 0.25 6 173.0 27.40 14 9.73 23 14.1 1.33 2 4.0 0.24 7 174.7 27.25 15 9.76 27 15.0 1.34 1 4.3 0.24 5 162.1 27.18 16 9.76 23 14.7 1.29 2 4.0 0.26 8 173.3 27.31 17 9.77 32 15.0 0.66 2 6.1 0.24 12 226.0 27.65 18 9.79 25 15.1 1.28 1 4.2 0.25 5 169.2 28.56 19 9.79 27 15.1 1.35 2 4.0 0.24 5 173.4 27.50 20 9.80 27 14.7 1.27 1 4.8 0.24 5 172.9 27.15 Ave 9.64 25 14.9 1.24 2 4.3 0.24 7 181.2 27.33 +/- 0.14 3 0.3 0.23 0 0.6 0.02 2 24.4 0.40 Min 9.34 20 14.1 0.65 1 3.7 0.20 5 152.4 26.89 Max 9.80 32 15.4 1.39 2 6.1 0.26 12 250.9 28.56 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA SER 15 - HN LYS+ 17 3.58 20 0.24 0.33 +++++*++++++++++++++ Upper HA GLU- 30 - HN TYR 31 3.21 8 0.23 0.41 + + + *+ + + + Upper HA THR 39 - HN ARG+ 53 3.83 20 0.46 0.64 +++++++++*++++++++++ Upper HB2 LYS+ 56 - HN ARG+ 57 3.92 14 0.27 0.55 ++++++ ++++* +++ Upper HB3 LYS+ 56 - HN ARG+ 57 3.92 1 0.02 0.49 * Upper HA2 GLY 58 - HN LYS+ 60 4.35 4 0.09 0.48 + * + + Upper HA VAL 65 - HN GLU- 68 3.42 7 0.17 0.27 + + * + + ++ Upper HN ASN 75 - HB3 ASN 75 3.67 8 0.20 0.39 +++ +* + ++ Upper HA ASN 75 - HN LEU 76 3.30 20 0.35 0.36 +++++++++++++++*++++ Upper HB2 LEU 76 - HN GLU- 77 4.38 3 0.16 0.24 + * + Upper HN ASP- 89 - HB3 ASP- 89 3.42 20 0.28 0.32 ++++++*+++++++++++++ Upper HB3 PRO 33 - HN ALA 34 3.24 17 0.56 0.67 + +++++++ +++++* +++ Upper HB3 ARG+ 53 - HN VAL 65 4.91 2 0.08 0.23 + * Upper HB2 ARG+ 53 - HN VAL 65 4.91 1 0.04 0.23 * Upper HN ILE 14 - HN SER 15 4.23 5 0.11 0.23 ++ * + + Upper HA SER 19 - HN SER 21 4.32 19 0.39 0.44 +*+++ ++++++++++++++ Upper HN SER 21 - HA GLU- 68 3.95 3 0.16 0.23 * + + Upper HB2 LYS+ 20 - HN SER 21 3.89 20 0.32 0.36 ++++++++++*+++++++++ Upper HB3 LYS+ 20 - HN SER 21 3.89 20 0.42 0.51 +++++++++++++++++++* Upper HN LEU 22 - HA THR 64 4.38 2 0.11 0.27 + * Upper HN ILE 24 - HN LEU 63 4.35 1 0.05 0.29 * Upper HN VAL 40 - HN ASP- 41 4.20 16 0.23 0.29 *+++ + ++ +++++++++ Upper HN ASP- 41 - HN LEU 42 4.32 1 0.10 0.20 * Upper HN ASP- 44 - HN VAL 94 4.20 4 0.16 0.32 * + + + Upper HN ARG+ 48 - HN SER 49 3.95 20 0.65 0.66 ++++++++++++++++*+++ Upper HN TRP 50 - HN THR 51 4.17 1 0.11 0.20 * Upper HB VAL 52 - HN ARG+ 53 3.70 1 0.03 0.27 * Upper HN LYS+ 56 - HN ARG+ 57 3.98 15 0.29 0.46 ++++ + ++ ++++*+++ Upper HN ARG+ 57 - HA LYS+ 60 3.76 20 0.64 0.76 +++++++++++++++++++* Upper HA1 GLY 58 - HN LYS+ 60 4.35 10 0.20 0.24 + *+ +++++++ Upper HN TRP 67 - HN PHE 70 4.45 17 0.25 0.39 ++++*+ ++ ++++++++ + Upper HN PHE 70 - HN ASP- 73 4.04 19 0.24 0.30 +++++++++++++++ ++*+ Upper HB2 GLU- 77 - HN ASP- 78 3.55 2 0.03 0.24 *+ Upper HN ASP- 89 - HN ARG+ 90 3.79 20 0.53 0.54 ++++++++++++++++*+++ Upper HN TYR 86 - HN ASP- 87 4.29 1 0.08 0.22 * Upper HN ARG+ 90 - HN THR 91 3.55 20 0.32 0.32 ++++++++++++++*+++++ Upper HN ASP- 89 - HN THR 91 3.92 20 0.50 0.54 +++++++++++*++++++++ Upper HB2 ASP- 89 - HN THR 91 4.07 20 0.37 0.40 +++++++++*++++++++++ Upper HB3 ASP- 89 - HN THR 91 4.07 19 0.23 0.25 +++++++++ +++++++++* Upper HB2 PRO 33 - HN ALA 34 3.24 17 0.26 0.33 + +++++++ +++++* +++ Upper HD1 TRP 50 - HA ASN 69 5.04 1 0.12 0.26 * Upper HN TRP 50 - HD1 TRP 50 5.28 5 0.16 0.24 + + * + + Upper QD PRO 25 - QE PHE 32 7.66 3 0.06 0.30 + * + Upper QD PRO 33 - QD PRO 37 7.25 20 1.18 1.39 +++++*++++++++++++++ Upper QG PRO 37 - HA LYS+ 55 5.54 1 0.03 0.22 * Upper QB LYS+ 55 - HN ARG+ 57 4.49 10 0.24 0.46 + + ++ ++*+++ VdW O PRO 35 - HD3 PRO 37 2.20 19 0.23 0.26 +++++ +++++*++++++++ VdW HA THR 39 - HA ARG+ 53 2.00 1 0.11 0.23 * VdW N LYS+ 56 - HG2 LYS+ 56 2.30 1 0.06 0.23 * VdW HN ARG+ 57 - HA VAL 61 1.95 1 0.04 0.22 * VdW N ARG+ 57 - O LYS+ 60 2.50 8 0.17 0.26 * ++ + + + + + Angle PHI LYS+ 17 250.00 290.00 1 3.37 6.26 * Angle PSI SER 21 142.00 168.00 1 1.92 5.26 * Angle PSI ILE 24 110.00 132.00 1 2.38 5.44 * Angle PSI PHE 28 309.00 339.00 3 1.33 9.19 * + + Angle PHI ASN 29 284.00 304.00 3 1.27 8.81 + * + Angle PSI PRO 33 137.00 161.00 3 5.84 18.01 + * + Angle PHI ALA 34 211.00 263.00 20 17.04 18.45 +++++++++*++++++++++ Angle PSI ALA 34 132.00 160.00 20 18.57 24.95 ++++++++++++++++*+++ Angle PSI PRO 35 131.00 155.00 3 1.31 6.63 * + + Angle PHI PHE 36 224.00 290.00 20 18.62 20.62 +++*++++++++++++++++ Angle PSI PHE 36 109.00 147.00 20 7.63 8.89 +++*++++++++++++++++ Angle PHI THR 39 206.00 248.00 1 0.79 7.46 * Angle PHI ARG+ 53 211.00 257.00 1 2.24 6.53 * Angle PHI GLU- 59 249.00 269.00 1 3.18 5.02 * Angle PSI GLU- 59 320.00 2.00 6 3.01 6.89 + + + + +* Angle PHI LYS+ 60 191.00 245.00 4 2.51 9.03 + + * + Angle PHI VAL 61 226.00 274.00 2 2.30 5.99 * + Angle PSI ASP- 73 321.00 341.00 5 4.04 6.23 ++ + + * Angle PHI ASN 74 255.00 275.00 4 4.05 6.04 + * + + Angle PHI LEU 76 50.00 70.00 4 4.26 7.36 * + ++ Angle PHI GLU- 77 217.00 253.00 1 3.42 5.04 * Angle PSI ARG+ 90 109.00 147.00 20 27.33 28.56 +++++++++++++++++*++ 46 violated distance constraints. 5 violated van der Waals constraints. 22 violated angle constraints. RMSDs for residues 8..97: Average backbone RMSD to mean : 0.76 +/- 0.25 A (0.41..1.33 A) Average heavy atom RMSD to mean : 1.45 +/- 0.26 A (1.12..2.04 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 8..97.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.77 0.85 0.84 1.00 1.03 1.14 0.65 1.01 1.65 0.95 0.66 1.11 0.71 0.87 0.73 1.88 0.91 0.90 0.98 0.70 2 2.71 1.73 1.60 1.46 1.78 1.54 1.64 1.68 0.71 1.71 1.77 1.49 1.49 1.53 1.56 0.78 1.61 1.52 1.55 1.28 3 1.99 2.78 0.78 0.85 1.26 0.78 0.87 1.20 1.74 0.83 1.05 0.92 0.66 1.10 0.86 1.84 0.63 0.88 1.15 0.73 4 1.74 2.47 1.79 0.96 1.04 0.92 0.84 0.86 1.68 0.83 1.01 0.99 0.67 0.93 0.66 1.64 0.63 0.66 0.90 0.59 5 2.05 2.63 1.79 1.88 1.34 0.69 1.02 1.18 1.44 1.02 1.12 0.79 0.67 1.00 0.87 1.62 0.87 0.94 1.13 0.69 6 2.05 2.78 2.22 2.10 2.33 1.40 0.93 1.00 1.74 1.03 0.89 1.36 1.01 0.89 1.01 1.62 1.24 0.95 0.91 0.87 7 2.08 2.74 1.71 1.95 1.77 2.43 1.15 1.29 1.55 0.86 1.31 0.76 0.75 1.19 0.97 1.63 0.81 0.98 1.15 0.77 8 1.91 2.73 1.65 1.90 2.11 2.05 2.05 1.01 1.53 0.99 0.70 1.17 0.78 0.79 0.85 1.67 0.88 0.75 0.88 0.63 9 2.00 2.47 2.00 1.64 2.04 1.98 2.11 1.97 1.71 1.11 0.94 1.00 0.84 0.74 0.79 1.67 1.00 0.77 0.91 0.76 10 2.53 1.89 2.73 2.57 2.41 2.74 2.46 2.49 2.59 1.67 1.62 1.51 1.48 1.49 1.51 0.99 1.68 1.58 1.57 1.27 11 2.08 2.82 1.73 2.00 2.14 2.23 1.86 1.86 2.01 2.80 1.07 1.06 0.74 0.99 0.81 1.66 0.85 0.85 0.97 0.70 12 1.73 2.68 1.92 1.85 2.02 1.78 2.18 1.91 1.73 2.55 2.06 1.20 0.84 0.86 0.90 1.80 1.08 0.90 0.99 0.76 13 2.20 2.70 1.79 2.08 1.66 2.37 1.73 2.11 2.16 2.47 2.15 2.08 0.70 1.09 0.91 1.65 0.91 1.05 1.11 0.75 14 1.80 2.55 1.62 1.63 1.72 1.97 1.75 1.85 1.72 2.42 1.90 1.53 1.86 0.77 0.53 1.59 0.70 0.69 0.92 0.41 15 2.02 2.59 2.13 1.90 1.97 1.95 2.12 1.90 1.66 2.45 2.13 1.80 2.19 1.86 0.75 1.51 0.99 0.72 0.80 0.61 16 1.86 2.49 1.85 1.64 1.83 1.92 2.04 1.90 1.52 2.52 1.98 1.72 2.00 1.47 1.71 1.61 0.71 0.75 0.89 0.51 17 2.83 1.90 2.85 2.50 2.73 2.53 2.74 2.66 2.42 2.09 2.76 2.60 2.74 2.51 2.38 2.53 1.68 1.48 1.46 1.33 18 1.91 2.65 1.65 1.71 1.95 2.24 1.73 1.85 1.86 2.68 1.77 2.00 1.91 1.75 2.04 1.74 2.65 0.70 0.92 0.63 19 1.89 2.61 1.84 1.74 1.92 1.98 1.91 1.86 1.71 2.57 2.00 1.78 1.97 1.64 1.92 1.63 2.55 1.64 0.84 0.53 20 2.20 2.67 2.03 2.03 2.24 2.05 2.11 1.84 1.92 2.68 1.91 2.12 2.26 2.00 2.00 2.07 2.39 1.88 2.02 0.68 mean 1.43 2.04 1.33 1.24 1.40 1.57 1.42 1.35 1.27 1.96 1.48 1.32 1.49 1.12 1.35 1.19 2.01 1.29 1.25 1.48 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.03 +/- 0.36 A (0.65..1.88 A) (heavy): 2.08 +/- 0.30 A (1.73..2.83 A) Structure 2 (bb ): 1.52 +/- 0.29 A (0.71..1.78 A) (heavy): 2.57 +/- 0.26 A (1.89..2.82 A) Structure 3 (bb ): 1.05 +/- 0.36 A (0.63..1.84 A) (heavy): 2.00 +/- 0.38 A (1.62..2.85 A) Structure 4 (bb ): 0.97 +/- 0.32 A (0.63..1.68 A) (heavy): 1.95 +/- 0.29 A (1.63..2.57 A) Structure 5 (bb ): 1.05 +/- 0.26 A (0.67..1.62 A) (heavy): 2.06 +/- 0.30 A (1.66..2.73 A) Structure 6 (bb ): 1.18 +/- 0.29 A (0.89..1.78 A) (heavy): 2.19 +/- 0.28 A (1.78..2.78 A) Structure 7 (bb ): 1.10 +/- 0.30 A (0.69..1.63 A) (heavy): 2.08 +/- 0.32 A (1.71..2.74 A) Structure 8 (bb ): 1.00 +/- 0.30 A (0.65..1.67 A) (heavy): 2.03 +/- 0.29 A (1.65..2.73 A) Structure 9 (bb ): 1.09 +/- 0.30 A (0.74..1.71 A) (heavy): 1.97 +/- 0.29 A (1.52..2.59 A) Structure 10 (bb ): 1.52 +/- 0.26 A (0.71..1.74 A) (heavy): 2.51 +/- 0.22 A (1.89..2.80 A) Structure 11 (bb ): 1.05 +/- 0.30 A (0.74..1.71 A) (heavy): 2.12 +/- 0.33 A (1.73..2.82 A) Structure 12 (bb ): 1.09 +/- 0.33 A (0.66..1.80 A) (heavy): 2.00 +/- 0.32 A (1.53..2.68 A) Structure 13 (bb ): 1.09 +/- 0.26 A (0.70..1.65 A) (heavy): 2.13 +/- 0.29 A (1.66..2.74 A) Structure 14 (bb ): 0.87 +/- 0.31 A (0.53..1.59 A) (heavy): 1.87 +/- 0.31 A (1.47..2.55 A) Structure 15 (bb ): 1.00 +/- 0.26 A (0.72..1.53 A) (heavy): 2.04 +/- 0.24 A (1.66..2.59 A) Structure 16 (bb ): 0.93 +/- 0.30 A (0.53..1.61 A) (heavy): 1.92 +/- 0.31 A (1.47..2.53 A) Structure 17 (bb ): 1.57 +/- 0.26 A (0.78..1.88 A) (heavy): 2.54 +/- 0.24 A (1.90..2.85 A) Structure 18 (bb ): 0.99 +/- 0.33 A (0.63..1.68 A) (heavy): 1.98 +/- 0.34 A (1.64..2.68 A) Structure 19 (bb ): 0.94 +/- 0.28 A (0.66..1.58 A) (heavy): 1.96 +/- 0.30 A (1.63..2.61 A) Structure 20 (bb ): 1.05 +/- 0.23 A (0.80..1.57 A) (heavy): 2.13 +/- 0.24 A (1.84..2.68 A) Mean structure (bb ): 0.76 +/- 0.25 A (0.41..1.33 A) (heavy): 1.45 +/- 0.26 A (1.12..2.04 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 6.69 7.67 0.00 0.00 2 ALA : 4.96 4.94 0.66 1.22 3 ASP- : 3.63 4.17 0.79 2.23 4 THR : 2.78 3.55 0.91 1.82 5 GLY : 1.72 1.78 0.62 0.84 6 GLU- : 1.03 1.53 0.41 1.19 7 VAL : 0.72 0.82 0.09 0.16 8 GLN : 0.65 1.34 0.11 1.05 9 PHE : 0.63 1.87 0.08 1.90 10 MET : 0.70 1.43 0.09 1.23 11 LYS+ : 0.67 1.32 0.08 1.18 12 PRO : 0.74 0.97 0.08 0.16 13 PHE : 0.65 1.70 0.15 2.04 14 ILE : 0.46 0.71 0.09 0.44 15 SER : 0.44 0.64 0.03 0.37 16 GLU- : 0.48 1.14 0.02 0.90 17 LYS+ : 0.45 1.24 0.02 1.15 18 SER : 0.41 0.68 0.02 0.51 19 SER : 0.40 0.72 0.03 0.52 20 LYS+ : 0.42 0.95 0.02 0.75 21 SER : 0.44 0.72 0.05 0.50 22 LEU : 0.49 0.91 0.07 0.72 23 GLU- : 0.56 1.58 0.06 1.56 24 ILE : 0.52 0.86 0.07 0.61 25 PRO : 0.67 0.77 0.07 0.12 26 LEU : 0.84 1.09 0.05 0.54 27 GLY : 0.97 1.00 0.06 0.08 28 PHE : 0.97 1.84 0.08 1.31 29 ASN : 1.35 1.71 0.11 0.70 30 GLU- : 1.44 2.07 0.16 1.01 31 TYR : 1.04 1.81 0.19 1.37 32 PHE : 0.97 2.38 0.34 2.09 33 PRO : 1.04 1.37 0.30 0.64 34 ALA : 1.03 1.01 0.18 0.22 35 PRO : 0.97 1.00 0.03 0.06 36 PHE : 0.81 1.70 0.03 2.01 37 PRO : 0.60 0.66 0.06 0.08 38 ILE : 0.70 0.93 0.16 0.44 39 THR : 0.52 0.71 0.12 0.44 40 VAL : 0.42 0.78 0.06 0.65 41 ASP- : 0.54 1.05 0.05 0.78 42 LEU : 0.56 0.93 0.09 0.73 43 LEU : 0.56 0.90 0.11 0.74 44 ASP- : 0.70 1.31 0.25 1.18 45 TYR : 0.92 2.62 0.29 2.22 46 SER : 1.21 2.02 0.51 1.38 47 GLY : 0.98 1.00 0.27 0.28 48 ARG+ : 0.80 2.31 0.14 1.68 49 SER : 0.70 0.80 0.11 0.23 50 TRP : 0.54 0.71 0.12 0.68 51 THR : 0.57 0.68 0.04 0.19 52 VAL : 0.64 0.92 0.08 0.55 53 ARG+ : 0.64 1.47 0.06 1.31 54 MET : 0.54 0.87 0.09 0.68 55 LYS+ : 0.47 0.99 0.16 0.77 56 LYS+ : 0.66 1.18 0.10 0.91 57 ARG+ : 1.11 2.31 0.21 1.20 58 GLY : 1.58 1.67 0.19 0.28 59 GLU- : 1.51 2.58 0.23 1.43 60 LYS+ : 0.88 1.61 0.28 1.21 61 VAL : 0.49 0.83 0.14 0.68 62 PHE : 0.42 1.71 0.08 1.70 63 LEU : 0.40 0.69 0.08 0.60 64 THR : 0.39 0.77 0.10 0.64 65 VAL : 0.41 0.81 0.05 0.66 66 GLY : 0.41 0.41 0.04 0.08 67 TRP : 0.38 0.53 0.02 0.34 68 GLU- : 0.35 0.84 0.02 0.75 69 ASN : 0.34 0.44 0.02 0.20 70 PHE : 0.36 0.99 0.02 0.89 71 VAL : 0.40 0.65 0.02 0.41 72 LYS+ : 0.38 1.71 0.02 1.67 73 ASP- : 0.44 1.01 0.01 0.90 74 ASN : 0.48 0.89 0.02 0.67 75 ASN : 0.44 0.77 0.02 0.56 76 LEU : 0.41 0.86 0.01 0.72 77 GLU- : 0.39 1.12 0.02 0.99 78 ASP- : 0.42 1.26 0.04 1.10 79 GLY : 0.43 0.49 0.08 0.18 80 LYS+ : 0.45 1.13 0.08 1.08 81 TYR : 0.54 1.25 0.08 1.08 82 LEU : 0.60 1.20 0.10 1.14 83 GLN : 0.57 1.25 0.08 1.03 84 PHE : 0.57 1.20 0.08 0.97 85 ILE : 0.66 1.14 0.07 0.73 86 TYR : 0.81 1.74 0.08 1.45 87 ASP- : 1.17 1.99 0.43 1.44 88 ARG+ : 0.96 2.15 0.24 1.83 89 ASP- : 0.75 0.95 0.06 0.65 90 ARG+ : 0.62 1.62 0.02 1.46 91 THR : 0.51 0.67 0.07 0.34 92 PHE : 0.50 1.08 0.09 0.87 93 TYR : 0.44 1.93 0.03 1.82 94 VAL : 0.46 0.84 0.08 0.60 95 ILE : 0.50 0.99 0.08 0.79 96 ILE : 0.56 0.93 0.08 0.67 97 TYR : 0.75 1.37 0.17 1.30 98 GLY : 1.47 1.78 0.70 0.96 99 HIS : 3.17 4.72 0.72 2.54 100 ASN : 4.60 5.27 1.00 2.52 101 MET : 6.88 7.91 1.13 3.00 102 CYS : 9.43 10.00 0.00 0.00