Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.27 16 15.2 0.50 0 4.2 0.17 1 28.0 6.77 2 3.33 20 15.4 0.45 0 3.8 0.17 1 37.6 5.80 3 3.49 19 14.7 0.50 0 4.5 0.17 1 34.8 6.31 4 3.53 22 16.3 0.47 0 4.4 0.15 1 44.4 5.90 5 3.61 20 17.1 0.43 0 4.5 0.15 1 39.0 6.56 6 3.63 18 16.1 0.53 0 4.9 0.17 1 36.4 5.97 7 3.64 21 16.0 0.42 0 4.7 0.17 1 39.7 8.92 8 3.77 21 16.2 0.56 0 3.8 0.17 1 37.3 6.01 9 3.86 18 16.3 0.55 0 3.8 0.16 1 32.8 5.37 10 3.97 21 16.7 0.58 0 4.4 0.15 1 34.0 6.82 11 4.04 25 17.1 0.45 0 5.3 0.18 1 42.7 5.71 12 4.08 21 17.3 0.56 0 4.3 0.19 1 36.8 7.03 13 4.12 22 15.5 0.60 1 5.2 0.35 1 32.2 6.05 14 4.19 26 17.6 0.43 0 5.1 0.17 1 42.8 10.32 15 4.29 23 17.7 0.43 0 5.8 0.17 1 38.5 8.83 16 4.30 21 18.0 0.57 0 4.9 0.16 1 41.2 5.91 17 4.31 21 16.6 0.57 1 5.5 0.28 1 52.2 8.48 18 4.50 25 18.5 0.58 0 4.4 0.17 1 42.2 6.53 19 4.56 22 18.3 0.58 0 5.6 0.17 1 40.0 8.63 20 4.60 19 18.0 0.58 1 4.9 0.27 2 40.6 6.78 Ave 3.95 21 16.7 0.52 0 4.7 0.19 1 38.7 6.93 +/- 0.40 2 1.1 0.06 0 0.6 0.05 0 5.1 1.32 Min 3.27 16 14.7 0.42 0 3.8 0.15 1 28.0 5.37 Max 4.60 26 18.5 0.60 1 5.8 0.35 2 52.2 10.32 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 41 - HB THR 41 2.77 10 0.14 0.29 + ++ + ++++*+ Upper HA VAL 84 - HB VAL 84 2.59 1 0.02 0.43 * Upper HA THR 11 - HB THR 11 2.65 12 0.21 0.31 +++ *+++ ++++ + Upper HN VAL 4 - HB VAL 4 3.08 20 0.30 0.43 +++++++++++++*++++++ Upper HB VAL 4 - HN TYR 5 3.17 10 0.24 0.38 + ++++ + ++ * + Upper HB2 TYR 5 - HN ASP- 6 3.36 15 0.35 0.51 ++++++ +++++* + + + Upper HB2 LYS+ 20 - HN LYS+ 21 3.86 3 0.18 0.27 + * + Upper HN LYS+ 21 - HB3 LYS+ 21 3.08 2 0.03 0.33 + * Upper HN LYS+ 21 - HB2 LYS+ 21 3.08 2 0.04 0.40 * + Upper HN TYR 5 - HA ALA 24 4.54 3 0.05 0.22 * + + Upper HN LYS+ 33 - HB3 LYS+ 33 2.83 20 0.23 0.25 +++++++++++*++++++++ Upper HA LYS+ 32 - HB3 LEU 35 3.33 1 0.08 0.22 * Upper HB2 LEU 35 - HN GLU- 36 4.01 2 0.03 0.29 * + Upper HA GLU- 36 - HN GLY 40 3.61 2 0.10 0.21 * + Upper HN GLU- 36 - HB2 GLU- 36 3.17 8 0.13 0.35 + + + +* ++ + Upper HN GLU- 36 - HB3 GLU- 36 3.17 12 0.21 0.39 + + ++++ + * ++++ Upper HA LEU 37 - HB3 LEU 37 2.68 20 0.33 0.34 +++++++++*++++++++++ Upper HA VAL 39 - HN THR 41 3.79 20 0.27 0.31 +++++++++++*++++++++ Upper HB THR 41 - HN THR 42 3.30 8 0.12 0.26 ++ + *+++ + Upper HA THR 41 - HN THR 42 2.68 8 0.16 0.31 + ++* +++ + Upper HB2 MET 46 - HN ARG+ 47 4.01 4 0.12 0.24 + + * + Upper HN ASP- 55 - HB2 ASP- 55 3.67 1 0.01 0.21 * Upper HB2 GLN 56 - HN LEU 57 3.83 5 0.13 0.25 * ++ + + Upper HB THR 62 - HN ASP- 63 3.98 2 0.17 0.58 + * Upper HA SER 27 - HA2 GLY 64 4.17 8 0.21 0.41 ++ + + +* + + Upper HA ASP- 75 - HB3 ASP- 75 2.77 14 0.18 0.29 +++ +* +++ +++++ + Upper HN ASP- 75 - HB2 ASP- 75 3.02 4 0.08 0.40 *++ + Upper HN ARG+ 47 - HA ALA 81 3.73 13 0.23 0.36 ++ ++++ + * +++ + + Upper HN ASP- 83 - HB2 ASP- 83 3.05 6 0.13 0.26 + + + *+ + Upper HB2 ASP- 83 - HN VAL 84 3.83 6 0.09 0.35 + + + * + + Upper HN ASP- 83 - HB3 ASP- 83 3.05 13 0.21 0.38 +++ + + + ++ ++ +*+ Upper HB3 ASP- 83 - HN VAL 84 3.83 7 0.10 0.33 + + + + + + * Upper HN ASP- 54 - HB3 ASP- 54 3.24 9 0.17 0.56 + *++ + + +++ Upper HA ASP- 52 - HN GLY 53 3.24 2 0.04 0.41 + * Upper HA LEU 31 - HB3 LYS+ 34 3.21 1 0.13 0.21 * Upper HA LYS+ 32 - HB2 LEU 35 3.33 3 0.05 0.36 + * + Upper HB3 TYR 5 - HN ASP- 6 3.36 5 0.10 0.42 * ++ + + Upper HB3 PRO 23 - HN MET 26 3.86 3 0.17 0.23 + * + Upper HB2 PHE 16 - HD3 PRO 17 4.17 4 0.06 0.23 + + *+ Upper HN LYS+ 34 - HG2 LYS+ 34 4.17 3 0.17 0.22 + * + Upper HN GLN 56 - HG2 GLN 56 3.73 1 0.07 0.34 * Upper HA LYS+ 66 - HG3 LYS+ 66 3.42 13 0.21 0.25 + +*+++ +++++ ++ Upper HG LEU 50 - HA ILE 79 4.20 1 0.07 0.21 * Upper HA LYS+ 33 - HG2 GLU- 36 3.58 4 0.13 0.60 * + ++ Upper HA LYS+ 33 - HG3 GLU- 36 3.58 4 0.10 0.24 + + + * Upper HA GLU- 36 - QG2 THR 41 4.82 1 0.06 0.22 * Upper HB2 SER 45 - QG2 VAL 84 5.50 1 0.07 0.26 * Upper HB3 GLN 56 - HN LEU 57 3.83 1 0.02 0.31 * Upper HB2 ASP- 6 - HN LEU 7 4.14 4 0.19 0.33 * + + + Upper HB3 ASP- 6 - HN LEU 7 4.14 1 0.17 0.25 * Upper HN TYR 5 - HA PRO 23 3.67 1 0.06 0.20 * Upper HN VAL 84 - HB VAL 84 3.24 5 0.06 0.26 + + ++ * Upper HN ARG+ 47 - HN VAL 84 4.45 1 0.07 0.23 * Upper HB2 SER 45 - HN MET 46 4.01 3 0.16 0.27 + + * Upper HN LYS+ 66 - HB3 LYS+ 66 3.33 16 0.25 0.38 +++++ +++++++ + + +* Upper HB2 LEU 37 - HN VAL 38 3.58 5 0.18 0.31 + +++ * Upper HA LEU 37 - HN VAL 38 3.36 20 0.26 0.27 +++++++++++++++++*++ Upper HN GLN 56 - HB3 GLN 56 3.30 11 0.33 0.58 + + + +++++ + +* Upper HA PHE 51 - HN GLN 56 4.42 1 0.06 0.33 * Upper HB2 GLU- 36 - HN LEU 37 3.70 8 0.17 0.45 + * + ++ ++ + Upper HB3 GLU- 36 - HN LEU 37 3.70 5 0.15 0.36 + + * ++ Upper HA LEU 61 - HN THR 62 3.05 3 0.13 0.24 * ++ Upper HN THR 42 - HN VAL 43 4.29 2 0.13 0.21 * + Upper HN LEU 28 - HN LYS+ 66 4.48 1 0.16 0.27 * Upper HN TYR 5 - HN ALA 24 4.04 2 0.05 0.27 +* Upper HN ASP- 54 - HN GLN 56 3.48 3 0.09 0.48 + + * Upper HN LEU 50 - HN LEU 61 4.10 1 0.07 0.28 * Upper QA GLY 87 - HN ASP- 90 6.38 1 0.03 0.20 * Upper HN THR 11 - HB THR 11 3.39 5 0.15 0.51 + *+ + + Upper HB3 TYR 5 - HN TYR 22 5.50 1 0.06 0.21 * Upper HG LEU 50 - QB ASP- 52 5.79 1 0.06 0.20 * Upper HN GLY 53 - QB GLN 56 4.21 2 0.07 0.25 * + Angle PSI TYR 5 112.00 140.00 20 6.93 10.32 +++++++++++++*++++++ Angle PHI THR 62 83.00 103.00 1 0.52 5.65 * 72 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.51 +/- 0.12 A (0.38..0.85 A) Average heavy atom RMSD to mean : 1.01 +/- 0.12 A (0.85..1.32 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 0.54 0.69 0.56 0.56 0.88 0.63 0.86 0.84 1.07 0.71 0.84 0.39 0.88 0.63 0.77 0.65 0.85 0.85 0.94 0.53 2 1.14 0.61 0.49 0.46 0.74 0.51 0.66 0.70 1.03 0.84 0.74 0.49 0.67 0.46 0.76 0.51 0.71 0.71 0.76 0.39 3 1.25 1.31 0.72 0.70 0.43 0.65 0.57 0.65 0.80 0.89 0.63 0.64 0.73 0.67 0.52 0.72 0.71 0.55 0.58 0.38 4 1.21 1.02 1.45 0.54 0.78 0.53 0.69 0.67 1.13 0.80 0.71 0.51 0.72 0.43 0.79 0.48 0.73 0.72 0.88 0.43 5 1.44 1.52 1.54 1.50 0.86 0.60 0.68 0.75 1.11 0.93 0.83 0.55 0.77 0.57 0.81 0.61 0.75 0.79 0.89 0.50 6 1.31 1.29 1.04 1.33 1.71 0.68 0.53 0.65 0.94 0.96 0.59 0.83 0.69 0.68 0.68 0.81 0.83 0.58 0.49 0.48 7 1.20 1.18 1.28 1.28 1.45 1.32 0.69 0.71 1.12 0.84 0.80 0.62 0.62 0.45 0.74 0.37 0.83 0.61 0.87 0.43 8 1.59 1.60 1.36 1.57 1.38 1.38 1.55 0.56 0.98 1.01 0.57 0.80 0.74 0.65 0.70 0.75 0.58 0.58 0.64 0.45 9 1.37 1.32 1.25 1.40 1.69 1.25 1.35 1.44 1.07 1.01 0.51 0.83 0.68 0.66 0.71 0.68 0.84 0.66 0.69 0.50 10 1.76 1.66 1.50 1.77 1.95 1.56 1.81 1.65 1.65 1.07 0.97 1.00 1.19 1.10 0.85 1.14 0.93 1.00 0.91 0.85 11 1.30 1.38 1.46 1.38 1.64 1.50 1.41 1.69 1.57 1.73 1.02 0.73 0.97 0.81 1.01 0.89 0.96 1.03 1.02 0.74 12 1.43 1.32 1.19 1.36 1.69 1.14 1.45 1.43 1.02 1.50 1.49 0.76 0.82 0.67 0.64 0.81 0.82 0.62 0.58 0.50 13 1.08 1.16 1.40 1.17 1.56 1.48 1.33 1.70 1.52 1.81 1.48 1.49 0.85 0.55 0.72 0.59 0.77 0.76 0.88 0.46 14 1.41 1.23 1.43 1.30 1.63 1.39 1.18 1.63 1.44 1.91 1.48 1.51 1.41 0.58 0.92 0.67 0.97 0.79 0.73 0.58 15 1.42 1.25 1.44 1.33 1.52 1.45 1.18 1.68 1.49 1.76 1.35 1.36 1.35 1.20 0.78 0.44 0.79 0.65 0.77 0.39 16 1.48 1.50 1.27 1.50 1.66 1.30 1.53 1.46 1.35 1.50 1.64 1.24 1.53 1.63 1.63 0.76 0.74 0.61 0.81 0.52 17 1.27 1.21 1.41 1.26 1.56 1.44 1.03 1.65 1.58 1.88 1.50 1.60 1.26 1.20 1.24 1.57 0.83 0.63 0.95 0.47 18 1.56 1.44 1.62 1.36 1.54 1.56 1.63 1.34 1.64 1.74 1.67 1.54 1.58 1.68 1.65 1.53 1.77 0.78 0.91 0.59 19 1.59 1.56 1.41 1.49 1.65 1.30 1.48 1.38 1.42 1.76 1.79 1.39 1.59 1.57 1.60 1.34 1.57 1.49 0.73 0.48 20 1.64 1.55 1.28 1.64 1.73 1.36 1.60 1.35 1.41 1.47 1.66 1.34 1.75 1.55 1.57 1.45 1.74 1.74 1.63 0.58 mean 0.91 0.85 0.86 0.90 1.18 0.88 0.90 1.08 0.96 1.32 1.10 0.91 1.00 1.01 0.99 1.03 1.02 1.16 1.09 1.12 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.74 +/- 0.17 A (0.39..1.07 A) (heavy): 1.39 +/- 0.18 A (1.08..1.76 A) Structure 2 (bb ): 0.65 +/- 0.15 A (0.46..1.03 A) (heavy): 1.35 +/- 0.18 A (1.02..1.66 A) Structure 3 (bb ): 0.66 +/- 0.10 A (0.43..0.89 A) (heavy): 1.36 +/- 0.14 A (1.04..1.62 A) Structure 4 (bb ): 0.68 +/- 0.17 A (0.43..1.13 A) (heavy): 1.39 +/- 0.17 A (1.02..1.77 A) Structure 5 (bb ): 0.72 +/- 0.16 A (0.46..1.11 A) (heavy): 1.60 +/- 0.13 A (1.38..1.95 A) Structure 6 (bb ): 0.72 +/- 0.15 A (0.43..0.96 A) (heavy): 1.37 +/- 0.15 A (1.04..1.71 A) Structure 7 (bb ): 0.68 +/- 0.17 A (0.37..1.12 A) (heavy): 1.38 +/- 0.19 A (1.03..1.81 A) Structure 8 (bb ): 0.70 +/- 0.14 A (0.53..1.01 A) (heavy): 1.52 +/- 0.13 A (1.34..1.70 A) Structure 9 (bb ): 0.73 +/- 0.14 A (0.51..1.07 A) (heavy): 1.43 +/- 0.16 A (1.02..1.69 A) Structure 10 (bb ): 1.02 +/- 0.10 A (0.80..1.19 A) (heavy): 1.71 +/- 0.15 A (1.47..1.95 A) Structure 11 (bb ): 0.92 +/- 0.11 A (0.71..1.07 A) (heavy): 1.53 +/- 0.14 A (1.30..1.79 A) Structure 12 (bb ): 0.73 +/- 0.14 A (0.51..1.02 A) (heavy): 1.39 +/- 0.16 A (1.02..1.69 A) Structure 13 (bb ): 0.70 +/- 0.16 A (0.39..1.00 A) (heavy): 1.45 +/- 0.20 A (1.08..1.81 A) Structure 14 (bb ): 0.79 +/- 0.15 A (0.58..1.19 A) (heavy): 1.46 +/- 0.19 A (1.18..1.91 A) Structure 15 (bb ): 0.65 +/- 0.16 A (0.43..1.10 A) (heavy): 1.45 +/- 0.17 A (1.18..1.76 A) Structure 16 (bb ): 0.75 +/- 0.11 A (0.52..1.01 A) (heavy): 1.48 +/- 0.13 A (1.24..1.66 A) Structure 17 (bb ): 0.70 +/- 0.19 A (0.37..1.14 A) (heavy): 1.46 +/- 0.23 A (1.03..1.88 A) Structure 18 (bb ): 0.81 +/- 0.09 A (0.58..0.97 A) (heavy): 1.58 +/- 0.12 A (1.34..1.77 A) Structure 19 (bb ): 0.72 +/- 0.14 A (0.55..1.03 A) (heavy): 1.53 +/- 0.13 A (1.30..1.79 A) Structure 20 (bb ): 0.79 +/- 0.15 A (0.49..1.02 A) (heavy): 1.55 +/- 0.15 A (1.28..1.75 A) Mean structure (bb ): 0.51 +/- 0.12 A (0.38..0.85 A) (heavy): 1.01 +/- 0.12 A (0.85..1.32 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.39 2.39 0.00 0.00 2 THR : 0.55 1.06 0.20 0.80 3 GLU- : 0.26 0.63 0.12 0.59 4 VAL : 0.23 0.24 0.04 0.08 5 TYR : 0.24 1.29 0.03 1.31 6 ASP- : 0.28 0.64 0.04 0.53 7 LEU : 0.28 0.69 0.03 0.64 8 GLU- : 0.29 1.20 0.07 1.23 9 ILE : 0.35 0.62 0.04 0.25 10 THR : 0.33 0.71 0.11 0.64 11 THR : 0.31 0.37 0.04 0.17 12 ASN : 0.32 0.73 0.04 0.63 13 ALA : 0.34 0.37 0.05 0.09 14 THR : 0.36 0.40 0.06 0.15 15 ASP- : 0.55 1.14 0.10 0.70 16 PHE : 0.53 1.99 0.10 1.79 17 PRO : 0.56 0.77 0.05 0.09 18 MET : 0.32 1.02 0.06 0.95 19 GLU- : 0.29 0.97 0.08 0.90 20 LYS+ : 0.26 0.69 0.02 0.66 21 LYS+ : 0.32 0.97 0.04 0.94 22 TYR : 0.31 0.93 0.06 0.77 23 PRO : 0.26 0.29 0.03 0.05 24 ALA : 0.24 0.28 0.04 0.09 25 GLY : 0.26 0.27 0.04 0.05 26 MET : 0.26 0.53 0.03 0.42 27 SER : 0.30 0.32 0.03 0.04 28 LEU : 0.38 0.50 0.02 0.19 29 ASN : 0.40 0.67 0.02 0.55 30 ASP- : 0.36 0.73 0.02 0.58 31 LEU : 0.33 0.55 0.01 0.39 32 LYS+ : 0.36 1.20 0.02 1.23 33 LYS+ : 0.35 0.41 0.03 0.11 34 LYS+ : 0.36 0.57 0.03 0.47 35 LEU : 0.37 0.77 0.03 0.56 36 GLU- : 0.42 1.41 0.03 1.55 37 LEU : 0.43 0.56 0.03 0.08 38 VAL : 0.42 0.50 0.02 0.09 39 VAL : 0.38 0.42 0.03 0.08 40 GLY : 0.43 0.45 0.03 0.07 41 THR : 0.41 0.80 0.07 0.68 42 THR : 0.40 0.47 0.07 0.16 43 VAL : 0.49 0.59 0.04 0.17 44 ASP- : 0.49 0.87 0.04 0.57 45 SER : 0.48 0.55 0.04 0.08 46 MET : 0.36 0.89 0.04 0.75 47 ARG+ : 0.27 1.23 0.03 1.25 48 ILE : 0.28 0.64 0.05 0.50 49 GLN : 0.26 0.97 0.03 0.97 50 LEU : 0.29 0.51 0.05 0.35 51 PHE : 0.35 0.85 0.11 0.70 52 ASP- : 0.63 1.50 0.36 1.28 53 GLY : 1.17 1.28 0.60 0.93 54 ASP- : 1.25 2.32 0.67 1.22 55 ASP- : 0.77 1.48 0.28 0.88 56 GLN : 0.55 1.43 0.09 0.99 57 LEU : 0.56 0.74 0.04 0.32 58 LYS+ : 0.62 0.89 0.04 0.64 59 GLY : 0.72 0.72 0.13 0.20 60 GLU- : 0.56 1.04 0.10 0.79 61 LEU : 0.42 0.96 0.10 0.80 62 THR : 0.57 0.76 0.05 0.28 63 ASP- : 0.58 1.04 0.30 0.95 64 GLY : 0.44 0.44 0.21 0.22 65 ALA : 0.50 0.53 0.04 0.07 66 LYS+ : 0.45 0.64 0.08 0.43 67 SER : 0.38 0.43 0.05 0.11 68 LEU : 0.48 0.68 0.03 0.25 69 LYS+ : 0.46 0.86 0.02 0.58 70 ASP- : 0.37 0.71 0.02 0.56 71 LEU : 0.39 0.65 0.03 0.36 72 GLY : 0.40 0.44 0.06 0.15 73 VAL : 0.36 0.56 0.20 0.48 74 ARG+ : 0.36 1.07 0.18 0.97 75 ASP- : 0.30 0.99 0.06 0.93 76 GLY : 0.35 0.37 0.04 0.06 77 TYR : 0.28 0.81 0.03 0.73 78 ARG+ : 0.27 1.98 0.05 2.08 79 ILE : 0.24 0.57 0.05 0.51 80 HIS : 0.20 0.23 0.04 0.10 81 ALA : 0.23 0.25 0.05 0.09 82 VAL : 0.31 0.38 0.06 0.19 83 ASP- : 0.45 1.29 0.07 1.15 84 VAL : 0.55 0.77 0.07 0.46 85 THR : 0.76 0.83 0.04 0.12 86 GLY : 0.98 1.05 0.08 0.15 87 GLY : 1.20 1.44 0.26 0.55 88 ASN : 1.66 2.08 0.40 1.27 89 GLU- : 3.08 3.80 0.50 1.54 90 ASP- : 4.01 4.77 0.00 0.00