Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.78 1 4.5 0.31 0 2.5 0.12 0 23.8 4.05 2 0.81 4 4.7 0.31 0 1.7 0.12 0 11.4 1.91 3 0.86 3 4.3 0.38 0 2.5 0.13 0 12.1 1.86 4 0.88 5 4.8 0.31 0 2.0 0.10 0 16.9 2.14 5 0.92 3 4.4 0.31 0 2.2 0.18 0 9.6 2.56 6 0.94 4 4.4 0.42 0 2.5 0.17 0 18.3 2.46 7 0.95 5 5.1 0.30 0 2.1 0.15 0 19.0 2.19 8 0.99 4 3.9 0.31 1 2.4 0.32 0 9.8 2.38 9 1.04 6 5.2 0.30 0 2.3 0.14 0 18.3 2.56 10 1.09 5 5.0 0.43 0 2.3 0.13 0 17.9 2.64 11 1.14 5 4.7 0.34 0 3.0 0.14 0 15.6 1.95 12 1.14 4 5.8 0.35 0 2.2 0.15 0 25.0 2.48 13 1.14 3 4.2 0.31 0 3.2 0.19 1 23.3 7.04 14 1.15 8 5.3 0.34 0 2.8 0.10 0 11.8 1.52 15 1.16 5 4.6 0.40 0 3.2 0.20 0 23.7 3.65 16 1.17 6 5.0 0.37 1 2.6 0.20 0 7.9 1.75 17 1.20 6 5.5 0.53 0 2.7 0.13 0 19.9 2.45 18 1.24 8 6.0 0.35 0 2.1 0.09 0 29.8 3.71 19 1.25 8 5.8 0.35 0 2.7 0.12 0 20.6 2.91 20 1.25 3 4.9 0.31 1 3.6 0.21 0 25.1 3.56 Ave 1.05 5 4.9 0.35 0 2.5 0.16 0 18.0 2.79 +/- 0.15 2 0.6 0.06 0 0.5 0.05 0 5.9 1.19 Min 0.78 1 3.9 0.30 0 1.7 0.09 0 7.9 1.52 Max 1.25 8 6.0 0.53 1 3.6 0.32 1 29.8 7.04 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 HN ASP- 36 - HB2 ASP- 36 3.05 2 0.04 0.38 * + Upper HB3 LEU 54 - HN ALA 55 3.83 2 0.02 0.22 * + Upper HB2 LEU 79 - HN LYS+ 80 3.76 1 0.01 0.29 * Upper HB2 LEU 54 - HN ALA 55 3.83 3 0.07 0.37 + + * Upper HB VAL 84 - HN GLU- 85 3.64 3 0.06 0.31 + * + Upper HB2 HIS 69 - HN PHE 70 3.76 20 0.31 0.32 ++++++++++++++++++*+ Upper HB3 ARG+ 52 - HN CYS 53 3.58 1 0.05 0.24 * Upper HA LEU 50 - HN HIS 51 3.27 2 0.10 0.30 +* Upper HA VAL 84 - HN GLU- 85 2.83 12 0.17 0.35 ++ ++++++ +*++ Upper HN VAL 84 - HB VAL 84 3.52 3 0.08 0.28 * + + Upper HA ALA 39 - HN GLU- 40 2.65 1 0.03 0.24 * Upper HA LEU 54 - HG LEU 54 3.92 3 0.05 0.33 * + + Upper HA HIS 51 - HG LEU 66 3.98 1 0.08 0.22 * Upper HG LEU 66 - HN LYS+ 67 4.69 1 0.01 0.29 * Upper HA SER 88 - HN GLN 89 3.05 2 0.06 0.43 * + Upper HA PRO 86 - HN TYR 87 2.68 1 0.03 0.53 * Upper HN ASP- 74 - HB3 ASP- 74 3.21 3 0.04 0.27 * ++ Upper HN ASN 38 - HB3 ASN 38 3.27 1 0.03 0.26 * Upper HA ALA 96 - HN GLY 97 3.30 1 0.01 0.22 * Upper HB3 LEU 50 - HN HIS 51 4.26 1 0.06 0.21 * Upper HN ILE 61 - HB ILE 61 3.33 12 0.15 0.24 +++ +*+ + +++++ Upper HN VAL 84 - HN GLU- 85 3.89 7 0.16 0.42 + + *++ + + Upper HA PRO 46 - HN GLY 49 4.35 1 0.04 0.35 * Upper HN ASP- 62 - HN SER 63 4.04 2 0.11 0.25 + * Upper HN GLN 81 - HG2 GLN 81 4.38 1 0.02 0.24 * Upper QB LEU 66 - HE1 HIS 69 4.30 7 0.18 0.27 + ++ + + +* Upper QB LEU 66 - HZ PHE 70 4.98 2 0.16 0.23 + * VdW O SER 83 - C VAL 84 2.60 1 0.02 0.32 * VdW O SER 83 - O VAL 84 2.40 1 0.01 0.20 * VdW HN GLU- 85 - HD2 PRO 86 1.95 1 0.05 0.21 * Angle PHI HIS 75 286.00 306.00 1 0.76 7.04 * 27 violated distance constraints. 3 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.92 +/- 0.20 A (0.66..1.47 A) Average heavy atom RMSD to mean : 1.50 +/- 0.22 A (1.20..2.13 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 40..82.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.44 1.36 1.81 1.62 1.29 1.48 1.04 1.39 1.44 1.98 1.93 1.33 0.75 1.19 1.11 0.91 1.77 1.61 1.16 1.04 2 2.21 1.07 1.34 1.16 1.39 1.37 1.01 1.24 1.03 1.32 1.97 0.75 1.10 1.54 1.12 1.22 1.03 0.96 0.99 0.76 3 2.24 1.85 1.27 1.69 1.06 0.85 1.27 0.93 1.44 1.53 1.72 1.13 1.04 1.31 0.95 1.32 1.21 1.30 1.13 0.80 4 2.49 2.07 1.86 1.46 1.10 0.83 1.80 1.18 1.49 1.32 1.52 1.43 1.62 1.65 0.96 1.79 1.46 1.44 1.61 1.06 5 2.61 1.75 2.26 2.27 1.64 1.63 1.26 1.53 0.64 1.40 1.75 1.28 1.39 1.41 1.38 1.53 1.53 1.30 1.34 1.04 6 2.03 2.13 2.00 1.92 2.56 0.93 1.46 0.83 1.48 1.38 1.53 1.12 1.21 1.27 0.89 1.33 1.54 1.59 1.21 0.84 7 2.01 2.26 1.86 1.84 2.68 2.00 1.65 0.98 1.53 1.51 1.28 1.47 1.30 1.36 0.77 1.61 1.56 1.58 1.48 0.93 8 2.16 1.70 2.13 2.70 2.11 2.53 2.64 1.27 0.92 1.63 2.02 0.95 0.72 1.17 1.26 0.94 1.38 1.29 0.83 0.85 9 2.29 1.76 1.85 2.16 2.18 1.88 2.14 1.94 1.29 1.40 1.37 1.11 1.12 1.03 0.98 1.22 1.55 1.50 1.12 0.74 10 2.50 1.77 2.20 2.45 1.61 2.52 2.70 1.56 1.96 1.45 1.71 1.08 1.17 1.16 1.33 1.23 1.52 1.20 1.05 0.84 11 2.60 1.88 2.12 2.23 2.17 2.23 2.52 2.05 1.97 1.99 1.88 1.18 1.59 1.76 1.37 1.83 1.25 1.70 1.53 1.17 12 2.70 2.73 2.62 2.50 2.78 2.28 2.33 3.06 2.25 2.76 2.75 2.03 1.83 1.28 1.51 2.02 2.25 2.06 1.97 1.47 13 2.33 1.60 1.96 2.37 2.00 2.13 2.54 1.58 1.70 1.72 1.72 2.77 1.03 1.41 1.14 0.98 1.07 1.23 0.71 0.72 14 1.58 1.83 1.99 2.39 2.30 2.12 2.29 1.47 1.77 1.88 2.05 2.77 1.83 1.02 0.91 0.86 1.37 1.34 0.91 0.71 15 2.07 2.31 2.14 2.34 2.46 2.08 2.24 2.25 2.08 2.21 2.48 2.04 2.28 1.95 1.23 1.14 1.83 1.61 1.16 0.93 16 1.78 1.95 1.89 1.80 2.32 1.59 1.86 2.25 1.91 2.21 2.17 2.25 2.11 1.68 1.95 1.37 1.27 1.28 1.29 0.66 17 1.98 1.85 1.97 2.52 2.22 2.21 2.48 1.68 1.90 1.89 2.28 2.85 1.66 1.73 2.01 2.17 1.73 1.59 0.70 0.96 18 2.58 1.89 1.91 2.21 2.29 2.46 2.54 2.18 2.25 2.21 1.95 3.12 1.90 2.12 2.63 2.24 2.37 1.17 1.35 1.11 19 2.69 2.05 2.02 2.18 1.99 2.61 2.65 2.39 2.35 2.07 2.46 3.06 2.23 2.33 2.53 2.40 2.36 2.12 1.37 1.05 20 2.32 1.73 1.89 2.36 2.05 2.11 2.67 1.82 1.85 1.94 2.13 3.01 1.60 1.89 2.23 2.21 1.60 2.12 2.15 0.77 mean 1.64 1.20 1.30 1.60 1.60 1.51 1.72 1.46 1.26 1.44 1.54 2.13 1.27 1.26 1.56 1.31 1.40 1.64 1.74 1.40 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.40 +/- 0.33 A (0.75..1.98 A) (heavy): 2.27 +/- 0.31 A (1.58..2.70 A) Structure 2 (bb ): 1.21 +/- 0.27 A (0.75..1.97 A) (heavy): 1.96 +/- 0.27 A (1.60..2.73 A) Structure 3 (bb ): 1.24 +/- 0.24 A (0.85..1.72 A) (heavy): 2.04 +/- 0.20 A (1.85..2.62 A) Structure 4 (bb ): 1.43 +/- 0.27 A (0.83..1.81 A) (heavy): 2.24 +/- 0.25 A (1.80..2.70 A) Structure 5 (bb ): 1.42 +/- 0.25 A (0.64..1.75 A) (heavy): 2.24 +/- 0.30 A (1.61..2.78 A) Structure 6 (bb ): 1.28 +/- 0.24 A (0.83..1.64 A) (heavy): 2.18 +/- 0.27 A (1.59..2.61 A) Structure 7 (bb ): 1.33 +/- 0.30 A (0.77..1.65 A) (heavy): 2.33 +/- 0.30 A (1.84..2.70 A) Structure 8 (bb ): 1.26 +/- 0.34 A (0.72..2.02 A) (heavy): 2.11 +/- 0.43 A (1.47..3.06 A) Structure 9 (bb ): 1.21 +/- 0.21 A (0.83..1.55 A) (heavy): 2.01 +/- 0.20 A (1.70..2.35 A) Structure 10 (bb ): 1.27 +/- 0.26 A (0.64..1.71 A) (heavy): 2.11 +/- 0.35 A (1.56..2.76 A) Structure 11 (bb ): 1.53 +/- 0.22 A (1.18..1.98 A) (heavy): 2.20 +/- 0.27 A (1.72..2.75 A) Structure 12 (bb ): 1.77 +/- 0.28 A (1.28..2.25 A) (heavy): 2.66 +/- 0.31 A (2.04..3.12 A) Structure 13 (bb ): 1.18 +/- 0.29 A (0.71..2.03 A) (heavy): 2.00 +/- 0.35 A (1.58..2.77 A) Structure 14 (bb ): 1.17 +/- 0.30 A (0.72..1.83 A) (heavy): 2.00 +/- 0.32 A (1.47..2.77 A) Structure 15 (bb ): 1.34 +/- 0.24 A (1.02..1.83 A) (heavy): 2.22 +/- 0.20 A (1.95..2.63 A) Structure 16 (bb ): 1.17 +/- 0.20 A (0.77..1.51 A) (heavy): 2.04 +/- 0.23 A (1.59..2.40 A) Structure 17 (bb ): 1.33 +/- 0.37 A (0.70..2.02 A) (heavy): 2.09 +/- 0.34 A (1.60..2.85 A) Structure 18 (bb ): 1.46 +/- 0.29 A (1.03..2.25 A) (heavy): 2.27 +/- 0.30 A (1.89..3.12 A) Structure 19 (bb ): 1.43 +/- 0.24 A (0.96..2.06 A) (heavy): 2.35 +/- 0.28 A (1.99..3.06 A) Structure 20 (bb ): 1.21 +/- 0.32 A (0.70..1.97 A) (heavy): 2.09 +/- 0.35 A (1.60..3.01 A) Mean structure (bb ): 0.92 +/- 0.20 A (0.66..1.47 A) (heavy): 1.50 +/- 0.22 A (1.20..2.13 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.85 2.96 0.00 0.00 37 PRO : 2.27 2.28 0.33 0.56 38 ASN : 3.15 4.02 0.47 1.38 39 ALA : 2.91 3.14 0.44 0.66 40 GLU- : 2.00 3.39 0.40 1.98 41 PHE : 1.30 2.50 0.47 2.27 42 ASP- : 1.28 1.86 0.27 0.82 43 PRO : 1.42 1.61 0.14 0.27 44 ASP- : 1.28 1.82 0.11 0.73 45 LEU : 0.86 1.67 0.15 1.15 46 PRO : 0.81 0.92 0.14 0.24 47 GLY : 1.50 1.62 0.21 0.55 48 GLY : 1.54 1.56 0.29 0.30 49 GLY : 1.07 1.26 0.24 0.54 50 LEU : 1.04 1.58 0.19 1.20 51 HIS : 0.61 1.86 0.20 1.54 52 ARG+ : 0.55 1.50 0.09 1.37 53 CYS : 0.51 0.77 0.04 0.44 54 LEU : 0.55 0.99 0.03 0.97 55 ALA : 0.62 0.66 0.04 0.10 56 CYS : 0.51 0.62 0.04 0.22 57 ALA : 0.52 0.57 0.04 0.08 58 ARG+ : 0.47 1.60 0.03 1.43 59 TYR : 0.48 1.50 0.05 1.36 60 PHE : 0.50 0.84 0.07 0.70 61 ILE : 0.64 1.10 0.07 0.82 62 ASP- : 0.75 1.24 0.20 0.78 63 SER : 0.87 1.07 0.08 0.40 64 THR : 0.83 0.94 0.02 0.08 65 ASN : 0.62 0.80 0.03 0.29 66 LEU : 0.44 0.55 0.03 0.27 67 LYS+ : 0.50 1.05 0.02 1.08 68 THR : 0.58 0.71 0.02 0.09 69 HIS : 0.49 0.51 0.01 0.10 70 PHE : 0.39 0.85 0.01 0.71 71 ARG+ : 0.53 1.31 0.03 0.95 72 SER : 0.48 0.52 0.08 0.15 73 LYS+ : 0.65 1.57 0.04 1.40 74 ASP- : 0.65 1.23 0.04 0.83 75 HIS : 0.47 0.58 0.04 0.26 76 LYS+ : 0.57 1.25 0.04 1.17 77 LYS+ : 0.61 1.26 0.03 0.99 78 ARG+ : 0.63 1.52 0.04 1.41 79 LEU : 0.79 1.09 0.05 0.69 80 LYS+ : 0.90 1.61 0.05 1.37 81 GLN : 0.71 1.47 0.05 1.21 82 LEU : 0.99 1.68 0.11 0.86 83 SER : 1.48 1.92 0.37 1.09 84 VAL : 2.04 2.53 0.56 1.58 85 GLU- : 2.68 3.96 0.62 2.00 86 PRO : 3.16 3.44 0.50 1.00 87 TYR : 3.04 4.63 0.46 2.54 88 SER : 2.65 2.98 0.57 1.27 89 GLN : 2.60 3.38 0.38 2.07 90 GLU- : 3.93 4.81 0.43 1.45 91 GLU- : 4.48 5.22 0.36 1.42 92 ALA : 4.40 4.45 0.41 0.76 93 GLU- : 4.74 5.09 0.44 1.53 94 ARG+ : 5.96 7.10 0.46 1.97 95 ALA : 6.15 6.27 0.49 0.65 96 ALA : 5.66 5.83 0.58 0.82 97 GLY : 5.97 6.04 0.76 1.13 98 MET : 6.16 6.75 0.77 2.29 99 GLY : 6.15 6.19 1.02 1.24 100 SER : 5.71 5.96 0.51 1.03 101 TYR : 5.13 5.67 0.31 1.12 102 VAL : 5.81 6.16 0.00 0.00