Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.01 15 14.9 0.44 0 4.3 0.17 0 35.8 2.50 2 3.11 15 15.5 0.44 0 3.9 0.18 0 30.5 2.44 3 3.23 16 16.0 0.46 0 3.4 0.17 0 35.9 3.35 4 3.31 16 16.2 0.43 0 4.6 0.18 0 33.8 3.08 5 3.38 15 15.7 0.63 0 3.6 0.17 0 32.5 2.80 6 3.42 20 16.2 0.43 0 5.0 0.18 0 26.3 2.32 7 3.53 23 16.5 0.40 0 4.5 0.17 0 39.0 3.56 8 3.59 18 15.3 0.43 1 5.4 0.21 0 39.8 3.26 9 3.69 18 17.5 0.42 0 4.2 0.16 1 46.4 5.50 10 3.71 14 15.3 0.77 1 3.6 0.30 0 40.6 4.65 11 3.71 15 16.5 0.48 0 5.0 0.17 0 35.7 2.67 12 3.73 20 17.7 0.43 0 4.3 0.17 0 41.3 4.44 13 3.90 21 17.5 0.44 0 5.4 0.19 0 33.4 3.90 14 3.90 21 17.1 0.75 0 3.9 0.18 0 34.5 2.71 15 3.95 21 17.4 0.45 0 6.0 0.19 0 42.1 3.16 16 4.10 16 15.7 0.47 2 5.5 0.46 0 28.2 2.90 17 4.17 23 18.6 0.60 1 4.7 0.22 0 29.7 4.31 18 4.21 22 17.7 0.48 3 4.2 0.26 0 41.1 3.03 19 4.33 23 17.9 0.44 3 5.3 0.25 0 36.5 2.89 20 4.39 24 18.5 0.64 0 4.8 0.18 0 45.2 2.77 Ave 3.72 19 16.7 0.50 1 4.6 0.21 0 36.4 3.31 +/- 0.39 3 1.1 0.11 1 0.7 0.07 0 5.4 0.82 Min 3.01 14 14.9 0.40 0 3.4 0.16 0 26.3 2.32 Max 4.39 24 18.6 0.77 3 6.0 0.46 1 46.4 5.50 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 HB2 LEU 7 - HN GLU- 8 3.92 1 0.05 0.21 * Upper HA ALA 24 - HN GLY 25 3.11 9 0.20 0.33 +++ ++* + ++ Upper HB2 MET 26 - HN SER 27 3.79 7 0.09 0.23 +++ +*+ + Upper HN ASP- 54 - HB3 ASP- 54 3.45 7 0.13 0.36 * + + ++++ Upper HN GLN 56 - HB3 GLN 56 3.21 13 0.24 0.48 +++ + + + + +++*++ Upper HB3 GLN 56 - HN LEU 57 3.55 1 0.06 0.23 * Upper HA SER 27 - HA2 GLY 64 4.48 3 0.11 0.24 * + + Upper HN LEU 71 - HB3 LEU 71 2.80 20 0.42 0.46 +++++++++++++++*++++ Upper HB2 ASP- 70 - HN LEU 71 3.52 8 0.20 0.24 ++++ + +* + Upper HA LYS+ 33 - HB3 GLU- 36 3.36 4 0.10 0.21 + * + + Upper HB3 PRO 23 - HN MET 26 3.86 15 0.23 0.28 +* + ++ +++ ++++ +++ Upper HB2 GLU- 8 - HN ILE 9 4.07 2 0.12 0.27 + * Upper HA GLU- 3 - HG2 GLU- 3 3.21 1 0.02 0.37 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 1 0.08 0.22 * Upper HN GLU- 36 - HG3 GLU- 36 4.32 1 0.02 0.27 * Upper HN LEU 61 - HG LEU 61 3.73 1 0.03 0.21 * Upper HA LYS+ 33 - HG2 GLU- 36 4.14 3 0.12 0.41 + * + Upper HB3 TYR 5 - QD1 LEU 7 5.94 1 0.02 0.26 * Upper HA GLU- 36 - QG2 THR 41 5.23 1 0.11 0.31 * Upper HN HIS 80 - HN ALA 81 4.20 7 0.18 0.25 + + + ++ *+ Upper HN ARG+ 47 - HA ALA 81 4.01 9 0.19 0.24 + +* + + ++ + + Upper HB2 GLN 56 - HN LEU 57 3.55 8 0.11 0.25 ++ + + * ++ + Upper HN LEU 7 - HB3 LEU 7 3.45 3 0.16 0.26 + * + Upper HB2 ASP- 6 - HN LEU 7 3.92 6 0.11 0.35 + + ++ +* Upper HB3 ASP- 6 - HN LEU 7 3.92 7 0.13 0.38 + + + ++ *+ Upper HN ASP- 6 - HB3 ASP- 6 3.14 7 0.14 0.33 ++ + + + + * Upper HN VAL 4 - HB VAL 4 3.17 12 0.22 0.28 ++++ + * ++++++ Upper HB THR 62 - HN ASP- 63 3.76 20 0.27 0.77 +++++++++*++++++++++ Upper HN MET 26 - HB3 MET 26 2.83 11 0.15 0.24 ++ + ++ ++* +++ Upper HN SER 27 - HN LEU 28 4.14 5 0.18 0.25 ++ * + + Upper HN LYS+ 21 - HB2 LYS+ 21 2.93 2 0.06 0.60 + * Upper HN LYS+ 21 - HB3 LYS+ 21 2.93 3 0.10 0.64 + + * Upper HN GLY 59 - HN GLU- 60 4.10 19 0.24 0.26 ++*++ ++++++++++++++ Upper HB ILE 9 - HN THR 10 3.83 2 0.10 0.21 + * Upper HN ASP- 52 - HB2 ASP- 52 3.33 1 0.07 0.32 * Upper HN ASP- 55 - HB3 ASP- 55 3.48 13 0.29 0.45 +++ +++++* +++ + Upper HN ASP- 55 - HA ASP- 55 2.62 4 0.08 0.29 * + + + Upper HA1 GLY 53 - HN ASP- 55 4.07 2 0.06 0.47 *+ Upper HN GLY 53 - HN ASP- 55 3.95 2 0.09 0.42 +* Upper HB3 LEU 68 - HN LYS+ 69 3.61 2 0.14 0.22 + * Upper HB2 ASP- 55 - HN GLN 56 3.83 14 0.26 0.46 +++ ++++++ +++ *+ Upper HA PHE 51 - HN GLN 56 4.20 15 0.25 0.36 ++ +++++ +++ *++++ Upper HB2 GLU- 36 - HN LEU 37 3.48 1 0.04 0.75 * Upper HN SER 67 - HN LYS+ 69 4.38 1 0.10 0.22 * Upper HA LEU 61 - HN THR 62 2.86 10 0.19 0.36 + + + + + +++*+ Upper HB THR 41 - HN THR 42 3.11 1 0.04 0.34 * Upper HB THR 10 - HN THR 11 2.74 7 0.18 0.35 + + *+ + ++ Upper HB2 ASP- 52 - HN GLY 53 3.14 5 0.07 0.22 +* + + + Upper HA ASP- 52 - HN GLY 53 3.21 5 0.10 0.40 + + + + * Upper HB3 ASP- 52 - HN GLY 53 3.14 3 0.07 0.29 + + * Upper HN MET 18 - HN GLU- 19 4.07 4 0.19 0.25 ++ + * Upper HN ASP- 54 - HN GLN 56 3.30 1 0.07 0.24 * Upper HN LEU 50 - HN LEU 61 3.89 1 0.09 0.39 * Upper HN LYS+ 69 - HB3 ASP- 70 4.97 2 0.18 0.22 + * Upper HB3 ARG+ 74 - HN TYR 77 4.85 1 0.10 0.21 * Upper HN PHE 51 - HA LEU 57 4.85 1 0.04 0.21 * Upper HA LYS+ 34 - HN LEU 37 3.08 8 0.19 0.27 +++ + + * + + Upper HN THR 11 - HB THR 11 3.21 14 0.21 0.27 ++ + +++ +++++ ++* Upper HA ASP- 70 - HN LEU 71 3.27 20 0.24 0.26 ++++++++++++++++++*+ Upper HB3 ASP- 55 - HN GLN 56 3.83 4 0.08 0.52 + ++* Upper HN GLN 56 - HB2 GLN 56 3.21 6 0.11 0.31 + * + + + + Upper HN LEU 71 - HG LEU 71 3.39 5 0.16 0.21 ++ + + * Upper QB GLU- 19 - HN LYS+ 21 5.67 1 0.04 0.20 * Upper QB ASP- 54 - HN GLN 56 4.36 2 0.06 0.24 +* Angle PHI LEU 7 235.00 273.00 1 1.31 5.50 * 64 violated distance constraints. 1 violated angle constraint. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.47 +/- 0.10 A (0.28..0.64 A) Average heavy atom RMSD to mean : 1.04 +/- 0.11 A (0.85..1.23 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 0.47 0.40 0.74 0.53 0.42 0.50 0.64 0.52 0.30 0.71 0.49 0.39 0.46 0.81 0.58 0.63 0.67 0.60 0.64 0.28 2 1.21 0.45 0.76 0.53 0.58 0.62 0.66 0.63 0.56 0.83 0.63 0.56 0.46 0.76 0.66 0.73 0.85 0.65 0.80 0.42 3 1.28 1.15 0.74 0.44 0.59 0.60 0.66 0.52 0.50 0.78 0.47 0.54 0.44 0.89 0.57 0.71 0.74 0.67 0.76 0.37 4 1.45 1.44 1.44 0.78 0.83 0.81 0.90 0.91 0.78 0.74 0.75 0.79 0.83 0.64 0.86 0.55 0.95 0.89 0.62 0.60 5 1.35 1.36 1.23 1.61 0.67 0.63 0.66 0.65 0.59 0.90 0.56 0.67 0.54 0.87 0.71 0.87 0.81 0.78 0.86 0.49 6 1.39 1.39 1.41 1.52 1.59 0.44 0.64 0.57 0.39 0.71 0.53 0.40 0.57 0.69 0.74 0.75 0.68 0.73 0.72 0.38 7 1.40 1.39 1.37 1.54 1.60 1.13 0.47 0.48 0.45 0.67 0.52 0.44 0.53 0.76 0.83 0.75 0.70 0.76 0.68 0.38 8 1.35 1.29 1.41 1.49 1.59 1.38 1.38 0.64 0.59 0.70 0.64 0.65 0.62 0.90 0.86 0.85 0.84 0.80 0.74 0.51 9 1.43 1.54 1.40 1.74 1.40 1.43 1.29 1.66 0.54 0.70 0.56 0.57 0.42 0.90 0.83 0.77 0.73 0.80 0.74 0.45 10 1.02 1.36 1.38 1.48 1.31 1.36 1.35 1.42 1.38 0.69 0.55 0.38 0.52 0.82 0.67 0.67 0.68 0.65 0.59 0.32 11 1.58 1.61 1.60 1.30 1.73 1.59 1.59 1.47 1.80 1.54 0.78 0.73 0.68 0.73 0.91 0.66 0.78 0.83 0.47 0.55 12 1.29 1.42 1.30 1.48 1.52 1.39 1.40 1.37 1.57 1.27 1.64 0.55 0.58 0.79 0.76 0.74 0.78 0.79 0.75 0.42 13 1.22 1.53 1.48 1.60 1.54 1.19 1.18 1.60 1.35 1.22 1.76 1.49 0.55 0.76 0.69 0.70 0.65 0.63 0.67 0.35 14 1.30 1.07 1.10 1.49 1.31 1.41 1.28 1.41 1.37 1.29 1.54 1.41 1.45 0.82 0.79 0.78 0.73 0.75 0.76 0.40 15 1.65 1.53 1.75 1.33 1.86 1.42 1.47 1.71 1.77 1.77 1.48 1.70 1.50 1.64 0.99 0.81 0.92 0.88 0.74 0.64 16 1.36 1.61 1.51 1.52 1.47 1.69 1.67 1.73 1.61 1.36 1.66 1.66 1.58 1.65 1.92 0.76 0.68 0.50 0.88 0.57 17 1.64 1.50 1.60 1.36 1.78 1.72 1.73 1.68 1.87 1.68 1.41 1.66 1.79 1.68 1.61 1.71 0.84 0.74 0.51 0.53 18 1.48 1.77 1.57 1.60 1.53 1.59 1.68 1.69 1.61 1.36 1.64 1.61 1.47 1.66 1.83 1.36 1.80 0.57 0.86 0.58 19 1.30 1.58 1.58 1.50 1.59 1.58 1.57 1.64 1.61 1.29 1.60 1.65 1.37 1.54 1.72 1.18 1.72 1.21 0.78 0.53 20 1.41 1.69 1.67 1.37 1.68 1.79 1.72 1.71 1.78 1.43 1.29 1.70 1.61 1.65 1.54 1.67 1.52 1.61 1.47 0.52 mean 0.85 0.96 0.94 1.01 1.07 0.99 0.98 1.06 1.11 0.86 1.12 1.03 0.99 0.94 1.22 1.13 1.23 1.14 1.05 1.16 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.55 +/- 0.13 A (0.30..0.81 A) (heavy): 1.37 +/- 0.15 A (1.02..1.65 A) Structure 2 (bb ): 0.64 +/- 0.12 A (0.45..0.85 A) (heavy): 1.44 +/- 0.18 A (1.07..1.77 A) Structure 3 (bb ): 0.60 +/- 0.14 A (0.40..0.89 A) (heavy): 1.43 +/- 0.17 A (1.10..1.75 A) Structure 4 (bb ): 0.78 +/- 0.10 A (0.55..0.95 A) (heavy): 1.49 +/- 0.11 A (1.30..1.74 A) Structure 5 (bb ): 0.69 +/- 0.14 A (0.44..0.90 A) (heavy): 1.53 +/- 0.17 A (1.23..1.86 A) Structure 6 (bb ): 0.61 +/- 0.13 A (0.39..0.83 A) (heavy): 1.47 +/- 0.17 A (1.13..1.79 A) Structure 7 (bb ): 0.61 +/- 0.13 A (0.44..0.83 A) (heavy): 1.46 +/- 0.18 A (1.13..1.73 A) Structure 8 (bb ): 0.71 +/- 0.12 A (0.47..0.90 A) (heavy): 1.52 +/- 0.15 A (1.29..1.73 A) Structure 9 (bb ): 0.66 +/- 0.14 A (0.42..0.91 A) (heavy): 1.56 +/- 0.18 A (1.29..1.87 A) Structure 10 (bb ): 0.57 +/- 0.13 A (0.30..0.82 A) (heavy): 1.38 +/- 0.16 A (1.02..1.77 A) Structure 11 (bb ): 0.74 +/- 0.10 A (0.47..0.91 A) (heavy): 1.57 +/- 0.14 A (1.29..1.80 A) Structure 12 (bb ): 0.64 +/- 0.12 A (0.47..0.79 A) (heavy): 1.50 +/- 0.14 A (1.27..1.70 A) Structure 13 (bb ): 0.60 +/- 0.13 A (0.38..0.79 A) (heavy): 1.47 +/- 0.18 A (1.18..1.79 A) Structure 14 (bb ): 0.62 +/- 0.14 A (0.42..0.83 A) (heavy): 1.43 +/- 0.18 A (1.07..1.68 A) Structure 15 (bb ): 0.82 +/- 0.09 A (0.64..0.99 A) (heavy): 1.64 +/- 0.16 A (1.33..1.92 A) Structure 16 (bb ): 0.75 +/- 0.13 A (0.50..0.99 A) (heavy): 1.58 +/- 0.17 A (1.18..1.92 A) Structure 17 (bb ): 0.73 +/- 0.09 A (0.51..0.87 A) (heavy): 1.66 +/- 0.13 A (1.36..1.87 A) Structure 18 (bb ): 0.76 +/- 0.10 A (0.57..0.95 A) (heavy): 1.58 +/- 0.16 A (1.21..1.83 A) Structure 19 (bb ): 0.73 +/- 0.10 A (0.50..0.89 A) (heavy): 1.51 +/- 0.16 A (1.18..1.72 A) Structure 20 (bb ): 0.72 +/- 0.11 A (0.47..0.88 A) (heavy): 1.59 +/- 0.14 A (1.29..1.79 A) Mean structure (bb ): 0.47 +/- 0.10 A (0.28..0.64 A) (heavy): 1.04 +/- 0.11 A (0.85..1.23 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.07 1.70 0.00 0.00 2 THR : 0.55 1.06 0.12 0.75 3 GLU- : 0.32 0.86 0.11 0.67 4 VAL : 0.23 0.25 0.04 0.08 5 TYR : 0.21 1.94 0.03 1.97 6 ASP- : 0.22 1.21 0.06 1.17 7 LEU : 0.23 0.93 0.03 0.95 8 GLU- : 0.24 0.87 0.04 0.83 9 ILE : 0.29 0.46 0.04 0.28 10 THR : 0.27 0.59 0.08 0.52 11 THR : 0.23 0.26 0.02 0.04 12 ASN : 0.34 0.44 0.02 0.19 13 ALA : 0.40 0.43 0.04 0.10 14 THR : 0.34 0.41 0.05 0.16 15 ASP- : 0.35 0.82 0.03 0.72 16 PHE : 0.32 2.37 0.07 2.21 17 PRO : 0.31 0.37 0.03 0.05 18 MET : 0.26 0.72 0.02 0.60 19 GLU- : 0.30 0.83 0.02 0.74 20 LYS+ : 0.27 0.78 0.05 0.71 21 LYS+ : 0.27 1.28 0.06 1.30 22 TYR : 0.24 0.94 0.05 0.79 23 PRO : 0.23 0.26 0.04 0.05 24 ALA : 0.28 0.34 0.05 0.11 25 GLY : 0.26 0.29 0.03 0.04 26 MET : 0.34 0.81 0.10 0.61 27 SER : 0.30 0.36 0.04 0.09 28 LEU : 0.30 0.55 0.02 0.39 29 ASN : 0.34 0.65 0.02 0.57 30 ASP- : 0.36 0.71 0.03 0.57 31 LEU : 0.38 0.71 0.03 0.55 32 LYS+ : 0.39 0.98 0.02 1.01 33 LYS+ : 0.36 0.61 0.01 0.47 34 LYS+ : 0.34 0.96 0.01 0.84 35 LEU : 0.36 0.44 0.01 0.07 36 GLU- : 0.34 1.31 0.02 1.23 37 LEU : 0.36 0.44 0.03 0.13 38 VAL : 0.38 0.43 0.03 0.11 39 VAL : 0.31 0.35 0.03 0.12 40 GLY : 0.35 0.37 0.04 0.08 41 THR : 0.34 0.45 0.08 0.23 42 THR : 0.33 0.39 0.08 0.16 43 VAL : 0.41 0.51 0.03 0.12 44 ASP- : 0.39 0.73 0.02 0.53 45 SER : 0.33 0.36 0.03 0.06 46 MET : 0.34 0.84 0.05 0.72 47 ARG+ : 0.28 1.52 0.06 1.39 48 ILE : 0.25 0.52 0.04 0.44 49 GLN : 0.18 0.77 0.03 0.72 50 LEU : 0.20 0.54 0.05 0.47 51 PHE : 0.26 0.89 0.09 0.75 52 ASP- : 0.48 1.31 0.32 1.33 53 GLY : 1.13 1.21 0.47 0.64 54 ASP- : 1.82 3.21 0.89 1.95 55 ASP- : 1.04 1.56 0.36 1.02 56 GLN : 0.68 1.78 0.14 1.36 57 LEU : 0.53 0.69 0.08 0.40 58 LYS+ : 0.45 0.95 0.05 0.70 59 GLY : 0.49 0.51 0.15 0.26 60 GLU- : 0.39 0.90 0.07 0.75 61 LEU : 0.39 1.02 0.09 0.88 62 THR : 0.55 0.74 0.06 0.20 63 ASP- : 0.36 0.84 0.27 0.84 64 GLY : 0.39 0.39 0.18 0.18 65 ALA : 0.41 0.45 0.04 0.07 66 LYS+ : 0.32 0.84 0.04 0.87 67 SER : 0.25 0.29 0.03 0.08 68 LEU : 0.29 0.45 0.01 0.24 69 LYS+ : 0.29 0.87 0.01 0.74 70 ASP- : 0.26 0.65 0.01 0.55 71 LEU : 0.26 0.33 0.01 0.06 72 GLY : 0.31 0.34 0.04 0.09 73 VAL : 0.28 0.45 0.08 0.32 74 ARG+ : 0.25 1.21 0.07 1.09 75 ASP- : 0.25 1.06 0.03 1.03 76 GLY : 0.22 0.21 0.02 0.04 77 TYR : 0.21 0.80 0.02 0.75 78 ARG+ : 0.23 1.82 0.04 1.88 79 ILE : 0.24 0.42 0.03 0.33 80 HIS : 0.21 0.23 0.04 0.10 81 ALA : 0.21 0.24 0.03 0.05 82 VAL : 0.25 0.31 0.03 0.12 83 ASP- : 0.34 1.08 0.03 1.01 84 VAL : 0.42 0.65 0.03 0.43 85 THR : 0.52 0.55 0.03 0.07 86 GLY : 0.62 0.65 0.08 0.10 87 GLY : 0.92 1.16 0.18 0.52 88 ASN : 1.16 1.48 0.35 1.10 89 GLU- : 2.51 2.93 0.31 1.08 90 ASP- : 3.44 3.76 0.00 0.00