Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.45 20 15.2 0.45 2 5.4 0.22 0 27.4 3.19 2 3.49 19 16.0 0.43 0 4.0 0.17 0 36.1 4.32 3 3.52 24 16.5 0.45 0 4.6 0.17 0 32.6 2.10 4 3.59 23 16.7 0.56 0 3.7 0.17 0 31.1 3.30 5 3.63 19 15.6 0.46 0 4.4 0.17 0 48.7 4.94 6 3.77 23 16.3 0.51 0 4.7 0.16 0 31.9 1.93 7 3.80 27 17.3 0.45 0 3.9 0.17 0 37.0 4.00 8 3.82 24 16.7 0.53 0 4.4 0.17 0 41.6 3.90 9 3.87 25 16.3 0.46 0 5.0 0.17 0 32.5 3.43 10 3.89 29 17.5 0.44 0 4.3 0.17 0 45.6 2.71 11 3.92 25 16.9 0.54 0 4.8 0.17 0 45.8 4.29 12 3.95 25 16.5 0.51 0 4.6 0.16 1 54.0 5.45 13 3.98 24 16.6 0.44 1 5.3 0.25 0 27.5 2.54 14 4.01 24 17.5 0.45 0 4.2 0.17 0 51.4 4.83 15 4.08 26 17.0 0.46 0 4.6 0.16 1 51.4 5.21 16 4.23 27 17.5 0.47 0 5.3 0.18 0 38.2 4.68 17 4.24 29 18.2 0.52 1 5.1 0.25 0 41.1 3.38 18 4.24 25 17.5 0.40 0 6.3 0.17 0 42.2 3.61 19 4.28 30 18.6 0.40 0 5.3 0.17 0 46.4 4.42 20 4.28 27 18.3 0.40 1 5.0 0.22 1 45.2 5.22 Ave 3.90 25 16.9 0.47 0 4.7 0.18 0 40.4 3.87 +/- 0.26 3 0.9 0.05 1 0.6 0.03 0 8.0 1.02 Min 3.45 19 15.2 0.40 0 3.7 0.16 0 27.4 1.93 Max 4.28 30 18.6 0.56 2 6.3 0.25 1 54.0 5.45 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 MET 26 - HB3 MET 26 2.80 10 0.21 0.27 + + +*++ + + ++ Upper HA THR 11 - HB THR 11 2.68 19 0.24 0.28 ++++++++++++ ++*++++ Upper HB3 LEU 68 - HN LYS+ 69 3.67 4 0.15 0.29 + + + * Upper HB2 SER 67 - HN LEU 68 3.36 1 0.01 0.21 * Upper HN GLU- 3 - HA GLU- 3 2.40 16 0.18 0.32 +++ +++* +++ ++ ++++ Upper HN ASP- 6 - HB3 ASP- 6 3.14 2 0.05 0.33 * + Upper HB2 LEU 7 - HN GLU- 8 3.73 1 0.03 0.24 * Upper HN GLU- 19 - HB3 GLU- 19 3.08 19 0.35 0.45 + ++++*+++++++++++++ Upper HN GLU- 19 - HB2 GLU- 19 3.08 5 0.14 0.42 * + + ++ Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 5 0.19 0.27 + + + + * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 1 0.03 0.56 * Upper HA MET 26 - HN SER 27 2.62 7 0.12 0.27 + * + ++ ++ Upper HN LYS+ 34 - HB3 LYS+ 34 3.02 1 0.12 0.20 * Upper HB2 LEU 37 - HN VAL 38 3.64 19 0.36 0.43 +*++++ +++++++++++++ Upper HB3 LEU 37 - HN VAL 38 3.64 2 0.03 0.25 + * Upper HA VAL 39 - HN THR 41 3.86 17 0.24 0.33 *+++ + +++ +++++++++ Upper HA THR 41 - HB THR 41 2.83 13 0.15 0.24 + + ++++ + +++++ * Upper HA VAL 38 - HN VAL 39 3.33 20 0.26 0.27 +++++*++++++++++++++ Upper HN ASP- 54 - HB3 ASP- 54 3.30 3 0.09 0.52 + + * Upper HN ASP- 55 - HA ASP- 55 2.65 1 0.04 0.26 * Upper HB2 GLN 56 - HN LEU 57 3.92 5 0.13 0.40 + + + + * Upper HB3 GLN 56 - HN LEU 57 3.92 1 0.02 0.35 * Upper HN LYS+ 66 - HB3 LYS+ 66 3.24 12 0.20 0.35 + + +* + ++ ++ +++ Upper HN ASP- 75 - HB2 ASP- 75 3.08 5 0.09 0.34 + + + +* Upper HN ARG+ 47 - HA ALA 81 3.83 11 0.20 0.27 + + + * + ++++++ Upper HA ASP- 52 - HN GLY 53 3.30 5 0.08 0.35 * + ++ + Upper HB2 PHE 16 - HD3 PRO 17 4.29 1 0.07 0.20 * Upper HN GLN 56 - HG3 GLN 56 3.83 1 0.02 0.24 * Upper HG3 GLN 56 - HN LEU 57 5.16 2 0.03 0.30 + * Upper HN LYS+ 66 - HG3 LYS+ 66 4.54 1 0.02 0.21 * Upper HG LEU 50 - HA VAL 73 3.92 1 0.07 0.21 * Upper HA LYS+ 33 - HG2 GLU- 36 3.70 5 0.11 0.38 * ++ + + Upper HB3 TYR 5 - QD1 LEU 7 5.60 3 0.04 0.29 + +* Upper HN GLY 25 - HA MET 26 4.35 1 0.10 0.24 * Upper HN MET 46 - HN ARG+ 47 4.23 9 0.20 0.25 ++ * ++ +++ + Upper HN ALA 24 - HN MET 26 4.10 7 0.15 0.25 + ++ * ++ + Upper HN GLU- 3 - HA VAL 4 4.76 2 0.03 0.21 + * Upper HN LEU 7 - HB3 LEU 7 3.55 4 0.11 0.25 + *+ + Upper HB2 ASP- 6 - HN LEU 7 4.04 11 0.21 0.51 + + + ++ * ++ + ++ Upper HB3 ASP- 6 - HN LEU 7 4.04 11 0.20 0.37 + + + ++ ++++ +* Upper HN ASP- 6 - HB2 ASP- 6 3.14 3 0.05 0.26 + + * Upper HN VAL 4 - HB VAL 4 3.14 12 0.22 0.33 ++ ++*++ + ++++ Upper HB VAL 4 - HN TYR 5 3.24 1 0.13 0.23 * Upper HN ASP- 63 - HB3 ASP- 63 3.11 18 0.33 0.45 ++++++++++* +++++++ Upper HB THR 62 - HN ASP- 63 3.89 2 0.17 0.21 * + Upper HN VAL 84 - HB VAL 84 3.30 3 0.07 0.23 ++ * Upper HN GLU- 36 - HB3 GLU- 36 3.24 14 0.24 0.31 + ++*+++ + +++++ + Upper HN MET 26 - HB2 MET 26 3.11 1 0.01 0.28 * Upper HN MET 26 - HN SER 27 4.20 19 0.33 0.46 +++ *+++++++++++++++ Upper HN LYS+ 66 - HB2 LYS+ 66 3.24 13 0.22 0.45 + + ++ ++ * +++ +++ Upper HB2 ASP- 63 - HN LYS+ 66 4.26 1 0.04 0.44 * Upper HA1 GLY 53 - HN ASP- 55 4.20 1 0.01 0.21 * Upper HA ASP- 63 - HN ALA 65 3.92 1 0.04 0.27 * Upper HN GLN 56 - HB3 GLN 56 3.33 10 0.28 0.54 +++++ * + +++ Upper HA PHE 51 - HN GLN 56 4.32 1 0.08 0.26 * Upper HB3 GLU- 36 - HN LEU 37 3.61 2 0.09 0.25 + * Upper HA LEU 61 - HN THR 62 2.96 10 0.20 0.40 + + ++ + * + + + + Upper HA THR 41 - HN THR 42 2.74 6 0.10 0.30 ++ + + *+ Upper HB THR 41 - HN THR 42 3.21 7 0.11 0.45 ++ * + + ++ Upper HN THR 42 - HN VAL 43 4.20 9 0.21 0.29 + + ++ ++ *+ + Upper HB THR 10 - HN THR 11 2.83 4 0.10 0.24 * + + + Upper HN GLY 53 - HN ASP- 55 4.07 7 0.10 0.28 + ++ + ++* Upper HN GLY 53 - HA TYR 77 4.48 1 0.07 0.23 * Upper HN SER 27 - HN LEU 28 4.26 5 0.15 0.25 + + + * + Upper HN ASP- 83 - HB3 ASP- 83 3.27 1 0.07 0.21 * Upper HN VAL 4 - HN ALA 24 4.07 4 0.15 0.27 + * + + Upper HN ASP- 54 - HN GLN 56 3.39 7 0.10 0.30 + ++ + + *+ Upper HN LEU 50 - HN LEU 61 4.01 1 0.05 0.22 * Upper HN SER 67 - HN LYS+ 69 4.51 1 0.10 0.21 * Upper HA2 GLY 64 - HN LYS+ 66 4.45 5 0.11 0.28 + * ++ + Upper QA GLY 87 - HN ASP- 90 6.38 1 0.03 0.23 * Upper HA ASN 29 - HN ASP- 30 3.36 20 0.22 0.26 ++++++++++++++++*+++ Upper HA LYS+ 34 - HN LEU 37 3.21 7 0.16 0.26 + * ++ ++ + Upper HN THR 11 - HB THR 11 3.30 1 0.12 0.21 * Upper HA ALA 65 - HN LYS+ 66 3.02 16 0.30 0.44 ++ + ++ +*++++++ +++ Upper HA ASP- 63 - HN GLY 64 2.68 7 0.10 0.31 + + ++* + + Upper HN LEU 61 - HG LEU 61 3.89 1 0.03 0.29 * Upper HN LEU 68 - HG LEU 68 3.11 1 0.06 0.22 * Upper HG3 GLU- 36 - HN THR 41 5.50 1 0.08 0.26 * Upper HN ALA 65 - HG LEU 71 5.50 1 0.11 0.20 * Upper HN LYS+ 34 - QD LYS+ 34 3.97 2 0.03 0.24 + * Upper HN GLY 53 - QB GLN 56 4.12 2 0.08 0.34 + * Upper HN LYS+ 66 - QB LYS+ 66 2.99 1 0.10 0.22 * Angle PHI LEU 7 235.00 273.00 3 3.11 5.45 * + + 83 violated distance constraints. 1 violated angle constraint. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.64 +/- 0.12 A (0.45..0.87 A) Average heavy atom RMSD to mean : 1.20 +/- 0.11 A (1.00..1.44 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 0.96 0.94 0.64 1.14 0.66 1.10 0.85 0.85 0.77 0.81 0.86 0.81 0.93 0.93 0.84 0.76 0.77 0.85 0.52 2 1.49 1.04 0.92 0.61 1.10 0.63 1.00 0.91 0.78 0.77 0.70 0.96 0.62 0.76 0.98 0.74 0.65 0.71 0.71 0.45 3 1.40 1.88 1.44 1.21 0.71 1.19 0.79 1.13 1.12 1.19 0.99 1.23 1.07 1.05 1.10 1.25 1.24 1.07 1.18 0.87 4 1.65 1.69 1.87 1.07 1.51 0.97 1.38 0.88 1.11 0.88 1.14 0.95 1.09 1.17 0.88 0.92 0.92 0.92 1.04 0.82 5 1.47 1.38 1.82 1.84 1.24 0.74 1.13 1.04 0.94 0.90 0.83 1.05 0.82 1.04 1.15 0.87 0.85 0.88 0.98 0.67 6 1.85 1.97 1.61 2.09 1.99 1.17 0.56 1.02 1.09 1.19 0.93 1.25 1.16 0.92 1.02 1.19 1.28 1.01 1.21 0.86 7 1.55 1.71 1.84 1.75 1.73 1.87 1.14 0.86 0.86 0.79 0.70 1.11 0.80 0.90 0.98 0.91 0.55 0.79 0.91 0.58 8 1.84 1.62 1.66 2.04 1.66 1.35 1.97 1.03 1.04 1.07 0.89 1.24 1.06 0.84 0.99 1.14 1.19 0.96 1.15 0.79 9 1.76 1.70 1.84 1.53 1.92 1.71 1.75 1.70 0.94 0.65 0.93 0.73 0.94 0.82 0.49 0.94 0.91 0.76 0.87 0.57 10 1.69 1.83 1.79 1.94 1.85 1.90 1.44 1.96 1.87 1.01 0.68 1.07 0.73 0.76 0.95 1.02 0.89 0.67 0.91 0.62 11 1.66 1.46 1.89 1.81 1.45 1.82 1.83 1.43 1.59 1.98 0.95 0.93 0.83 0.78 0.78 0.81 0.80 0.91 0.77 0.58 12 1.75 1.55 1.78 2.00 1.62 1.82 1.44 1.71 1.96 1.48 1.75 1.19 0.70 0.73 0.97 1.05 0.80 0.62 0.94 0.56 13 1.77 1.88 2.01 1.58 2.07 2.01 1.99 2.01 1.39 2.14 1.89 2.24 1.04 1.05 0.79 1.04 1.10 0.94 0.80 0.76 14 1.80 1.59 2.04 1.90 1.55 2.17 1.62 1.94 1.98 1.61 1.72 1.42 2.11 0.62 1.01 1.05 0.75 0.81 0.76 0.58 15 2.01 1.60 2.11 2.16 1.86 1.87 1.74 1.63 1.73 1.75 1.53 1.46 2.11 1.51 0.83 0.97 0.90 0.76 0.81 0.56 16 1.89 1.86 1.90 1.77 2.07 1.80 1.56 1.79 1.32 1.73 1.72 1.78 1.68 1.84 1.50 0.96 1.01 0.74 0.94 0.63 17 1.64 1.38 1.83 1.74 1.50 1.84 1.77 1.62 1.77 1.89 1.47 1.74 1.98 1.77 1.71 1.85 1.05 0.92 1.03 0.71 18 1.55 1.37 1.82 1.71 1.54 2.03 1.59 1.74 1.79 1.76 1.55 1.63 1.93 1.66 1.77 1.90 1.64 0.75 0.77 0.62 19 1.66 1.48 1.75 1.75 1.55 1.83 1.51 1.62 1.75 1.44 1.66 1.23 1.93 1.43 1.55 1.62 1.55 1.39 0.86 0.50 20 1.80 1.51 2.00 1.84 1.63 1.88 1.96 1.69 1.65 1.94 1.39 1.80 1.68 1.61 1.64 1.82 1.69 1.61 1.64 0.63 mean 1.14 1.05 1.33 1.32 1.17 1.37 1.17 1.20 1.18 1.27 1.10 1.15 1.44 1.22 1.22 1.23 1.15 1.12 1.00 1.18 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.85 +/- 0.14 A (0.61..1.14 A) (heavy): 1.70 +/- 0.16 A (1.40..2.01 A) Structure 2 (bb ): 0.80 +/- 0.16 A (0.61..1.10 A) (heavy): 1.63 +/- 0.19 A (1.37..1.97 A) Structure 3 (bb ): 1.10 +/- 0.17 A (0.71..1.44 A) (heavy): 1.83 +/- 0.16 A (1.40..2.11 A) Structure 4 (bb ): 1.06 +/- 0.19 A (0.88..1.51 A) (heavy): 1.82 +/- 0.17 A (1.53..2.16 A) Structure 5 (bb ): 0.95 +/- 0.18 A (0.61..1.24 A) (heavy): 1.71 +/- 0.22 A (1.38..2.07 A) Structure 6 (bb ): 1.09 +/- 0.21 A (0.56..1.51 A) (heavy): 1.86 +/- 0.18 A (1.35..2.17 A) Structure 7 (bb ): 0.88 +/- 0.19 A (0.55..1.19 A) (heavy): 1.72 +/- 0.17 A (1.44..1.99 A) Structure 8 (bb ): 1.04 +/- 0.18 A (0.56..1.38 A) (heavy): 1.74 +/- 0.19 A (1.35..2.04 A) Structure 9 (bb ): 0.88 +/- 0.15 A (0.49..1.13 A) (heavy): 1.72 +/- 0.17 A (1.32..1.98 A) Structure 10 (bb ): 0.92 +/- 0.14 A (0.67..1.12 A) (heavy): 1.79 +/- 0.19 A (1.44..2.14 A) Structure 11 (bb ): 0.88 +/- 0.15 A (0.65..1.19 A) (heavy): 1.66 +/- 0.18 A (1.39..1.98 A) Structure 12 (bb ): 0.87 +/- 0.16 A (0.62..1.19 A) (heavy): 1.69 +/- 0.24 A (1.23..2.24 A) Structure 13 (bb ): 1.02 +/- 0.15 A (0.73..1.25 A) (heavy): 1.92 +/- 0.21 A (1.39..2.24 A) Structure 14 (bb ): 0.88 +/- 0.17 A (0.62..1.16 A) (heavy): 1.75 +/- 0.23 A (1.42..2.17 A) Structure 15 (bb ): 0.88 +/- 0.14 A (0.62..1.17 A) (heavy): 1.75 +/- 0.22 A (1.46..2.16 A) Structure 16 (bb ): 0.92 +/- 0.15 A (0.49..1.15 A) (heavy): 1.76 +/- 0.17 A (1.32..2.07 A) Structure 17 (bb ): 0.98 +/- 0.13 A (0.74..1.25 A) (heavy): 1.70 +/- 0.15 A (1.38..1.98 A) Structure 18 (bb ): 0.90 +/- 0.20 A (0.55..1.28 A) (heavy): 1.68 +/- 0.17 A (1.37..2.03 A) Structure 19 (bb ): 0.83 +/- 0.12 A (0.62..1.07 A) (heavy): 1.60 +/- 0.17 A (1.23..1.93 A) Structure 20 (bb ): 0.92 +/- 0.15 A (0.71..1.21 A) (heavy): 1.72 +/- 0.16 A (1.39..2.00 A) Mean structure (bb ): 0.64 +/- 0.12 A (0.45..0.87 A) (heavy): 1.20 +/- 0.11 A (1.00..1.44 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.77 3.43 0.00 0.00 2 THR : 1.29 1.74 0.34 1.06 3 GLU- : 0.51 1.39 0.30 1.01 4 VAL : 0.34 0.37 0.11 0.19 5 TYR : 0.34 2.66 0.06 2.45 6 ASP- : 0.35 1.10 0.09 0.97 7 LEU : 0.39 0.78 0.06 0.58 8 GLU- : 0.39 0.97 0.06 0.99 9 ILE : 0.39 0.69 0.06 0.35 10 THR : 0.32 0.70 0.08 0.59 11 THR : 0.36 0.38 0.03 0.07 12 ASN : 0.52 0.84 0.04 0.60 13 ALA : 0.57 0.63 0.07 0.12 14 THR : 0.45 0.58 0.07 0.21 15 ASP- : 0.61 1.29 0.09 0.81 16 PHE : 0.65 2.79 0.16 2.30 17 PRO : 0.54 0.61 0.05 0.09 18 MET : 0.38 0.96 0.04 0.77 19 GLU- : 0.34 0.80 0.06 0.68 20 LYS+ : 0.30 0.79 0.05 0.70 21 LYS+ : 0.37 0.89 0.03 0.87 22 TYR : 0.36 0.94 0.05 0.76 23 PRO : 0.37 0.40 0.04 0.06 24 ALA : 0.39 0.43 0.05 0.12 25 GLY : 0.37 0.39 0.04 0.06 26 MET : 0.39 0.78 0.10 0.68 27 SER : 0.46 0.52 0.07 0.08 28 LEU : 0.51 0.61 0.02 0.25 29 ASN : 0.60 0.95 0.02 0.60 30 ASP- : 0.51 0.86 0.03 0.55 31 LEU : 0.44 0.77 0.04 0.59 32 LYS+ : 0.51 0.93 0.05 1.13 33 LYS+ : 0.50 1.28 0.03 1.13 34 LYS+ : 0.51 1.15 0.03 0.85 35 LEU : 0.57 1.01 0.04 0.97 36 GLU- : 0.50 1.36 0.04 1.15 37 LEU : 0.45 0.52 0.03 0.17 38 VAL : 0.43 0.51 0.03 0.09 39 VAL : 0.39 0.43 0.04 0.11 40 GLY : 0.38 0.39 0.05 0.09 41 THR : 0.40 0.77 0.09 0.64 42 THR : 0.49 0.61 0.13 0.29 43 VAL : 0.51 0.61 0.05 0.12 44 ASP- : 0.48 0.81 0.03 0.54 45 SER : 0.42 0.44 0.02 0.05 46 MET : 0.39 0.96 0.05 0.82 47 ARG+ : 0.39 1.59 0.04 1.47 48 ILE : 0.34 0.64 0.05 0.50 49 GLN : 0.25 0.87 0.03 0.87 50 LEU : 0.26 0.45 0.08 0.35 51 PHE : 0.41 1.07 0.10 0.84 52 ASP- : 0.68 1.56 0.41 1.42 53 GLY : 1.07 1.16 0.59 0.87 54 ASP- : 1.57 2.77 0.73 1.38 55 ASP- : 0.80 1.34 0.30 0.85 56 GLN : 0.51 1.57 0.12 1.04 57 LEU : 0.53 0.74 0.05 0.27 58 LYS+ : 0.55 1.05 0.07 0.82 59 GLY : 0.66 0.68 0.12 0.22 60 GLU- : 0.54 0.99 0.09 0.77 61 LEU : 0.51 1.06 0.12 0.88 62 THR : 0.66 0.80 0.06 0.10 63 ASP- : 0.50 1.09 0.23 0.97 64 GLY : 0.72 0.81 0.22 0.25 65 ALA : 0.56 0.64 0.11 0.17 66 LYS+ : 0.48 1.00 0.11 1.02 67 SER : 0.40 0.49 0.07 0.19 68 LEU : 0.35 0.64 0.02 0.40 69 LYS+ : 0.38 0.94 0.02 0.78 70 ASP- : 0.43 0.78 0.02 0.56 71 LEU : 0.46 0.58 0.03 0.20 72 GLY : 0.49 0.50 0.06 0.12 73 VAL : 0.46 0.78 0.26 0.71 74 ARG+ : 0.40 1.27 0.22 1.38 75 ASP- : 0.38 1.13 0.09 1.07 76 GLY : 0.35 0.35 0.04 0.07 77 TYR : 0.29 0.83 0.04 0.76 78 ARG+ : 0.26 1.55 0.05 1.59 79 ILE : 0.26 0.45 0.03 0.31 80 HIS : 0.25 0.28 0.05 0.10 81 ALA : 0.25 0.26 0.05 0.08 82 VAL : 0.31 0.36 0.07 0.13 83 ASP- : 0.44 1.04 0.05 0.85 84 VAL : 0.62 0.94 0.04 0.60 85 THR : 0.78 0.83 0.03 0.09 86 GLY : 0.93 0.99 0.07 0.10 87 GLY : 1.22 1.44 0.26 0.67 88 ASN : 1.32 1.73 0.59 1.48 89 GLU- : 2.89 3.92 0.56 1.72 90 ASP- : 4.27 4.76 0.00 0.00