Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.34 1 2.4 0.25 0 0.9 0.08 0 12.4 3.59 2 0.44 1 2.4 0.35 0 1.2 0.14 0 13.7 3.34 3 0.45 1 2.6 0.34 0 1.1 0.10 0 11.6 3.52 4 0.46 1 3.2 0.22 0 1.5 0.11 0 15.0 3.96 5 0.46 0 3.1 0.18 0 1.3 0.10 0 13.8 3.77 6 0.47 1 2.5 0.31 0 1.2 0.15 0 13.2 3.24 7 0.48 2 2.7 0.27 0 1.3 0.11 0 11.3 3.97 8 0.48 1 3.3 0.21 0 1.4 0.11 0 15.0 2.92 9 0.52 1 3.1 0.37 0 1.1 0.11 0 12.5 3.86 10 0.54 2 3.1 0.26 0 1.6 0.14 0 13.3 3.19 11 0.54 1 3.2 0.32 0 1.2 0.11 0 19.8 3.27 12 0.55 1 3.1 0.31 0 1.3 0.09 0 16.4 2.83 13 0.55 2 3.3 0.31 0 0.9 0.06 0 15.1 3.78 14 0.57 1 3.5 0.25 0 1.3 0.12 0 16.5 4.60 15 0.58 1 3.3 0.43 0 1.0 0.10 0 14.9 3.69 16 0.58 1 3.3 0.26 0 1.5 0.11 0 14.5 4.00 17 0.58 4 3.6 0.30 0 1.1 0.12 0 16.9 3.25 18 0.58 2 3.2 0.23 0 1.3 0.12 0 14.0 4.29 19 0.58 2 2.9 0.32 0 1.5 0.11 0 17.8 3.47 20 0.58 2 3.5 0.33 0 1.3 0.07 0 14.7 3.78 Ave 0.52 1 3.1 0.29 0 1.2 0.11 0 14.6 3.62 +/- 6.51E-02 1 0.4 0.06 0 0.2 0.02 0 2.1 0.43 Min 0.34 0 2.4 0.18 0 0.9 0.06 0 11.3 2.83 Max 0.58 4 3.6 0.43 0 1.6 0.15 0 19.8 4.60 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 HB2 LEU 79 - HN LYS+ 80 3.76 3 0.05 0.32 * + + Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.04 0.25 * Upper HB2 HIS 75 - HN LYS+ 76 3.86 1 0.14 0.26 * Upper HN VAL 84 - HB VAL 84 3.52 3 0.09 0.26 *++ Upper HN GLU- 85 - HB3 GLU- 85 3.73 1 0.02 0.23 * Upper HN LEU 82 - HG LEU 82 4.17 1 0.02 0.23 * Upper HN GLU- 40 - HB3 GLU- 40 3.14 2 0.03 0.37 * + Upper HN ASN 38 - HB3 ASN 38 3.27 2 0.06 0.25 * + Upper HN VAL 84 - HN GLU- 85 3.98 5 0.13 0.35 *+ +++ Upper HA VAL 84 - HN GLU- 85 2.90 4 0.07 0.31 ++ *+ Upper HB VAL 84 - HN GLU- 85 3.64 1 0.10 0.27 * Upper HA GLU- 40 - HN PHE 41 2.80 1 0.02 0.43 * Upper HA TYR 87 - HN SER 88 3.05 1 0.02 0.33 * Upper HB3 TYR 87 - HN SER 88 3.61 1 0.01 0.21 * Upper HB3 CYS 53 - HZ PHE 70 3.33 1 0.11 0.22 * 15 violated distance constraints. 0 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.64 +/- 0.38 A (0.98..2.22 A) Average heavy atom RMSD to mean : 2.08 +/- 0.38 A (1.44..2.63 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 2.19 3.94 3.72 1.83 3.37 2.89 2.30 3.53 3.05 2.70 1.86 1.45 2.43 3.09 1.90 3.63 3.89 1.15 3.06 2.21 2 2.69 2.82 2.76 1.86 2.26 2.36 0.58 2.38 1.49 1.59 2.07 1.43 1.21 2.80 1.12 2.55 2.40 2.20 2.08 1.19 3 4.38 3.27 1.80 3.46 1.40 2.77 2.68 1.16 1.89 1.95 3.52 3.23 3.03 2.67 2.80 1.29 1.99 3.97 1.59 2.00 4 4.35 3.52 2.92 2.92 1.91 2.68 2.72 1.57 2.06 2.39 3.19 3.17 2.89 2.80 2.95 1.46 1.40 3.53 2.47 1.95 5 2.65 2.54 4.15 3.73 2.62 3.07 2.00 2.78 2.21 2.23 1.00 1.50 2.32 2.16 2.13 2.88 2.98 1.40 2.79 1.64 6 3.83 2.86 2.42 3.03 3.22 3.00 2.08 0.88 1.22 1.31 2.67 2.67 2.57 1.85 2.46 0.92 1.81 3.31 1.60 1.40 7 3.34 2.75 3.25 3.64 3.85 3.67 2.55 2.73 2.71 2.66 3.47 2.43 2.04 3.58 2.16 3.03 2.84 2.99 2.42 2.14 8 2.86 1.61 3.05 3.33 2.86 2.60 2.99 2.30 1.43 1.46 2.07 1.61 1.47 2.75 1.22 2.41 2.37 2.30 2.06 1.19 9 4.06 3.13 2.23 2.36 3.32 2.18 3.53 2.95 1.32 1.57 2.87 2.82 2.65 2.08 2.59 0.81 1.66 3.44 1.57 1.49 10 3.49 2.11 2.61 2.85 2.70 2.10 3.22 2.21 2.05 1.06 2.28 2.14 1.93 2.16 1.94 1.46 1.68 2.86 1.63 1.03 11 3.08 2.29 2.60 3.22 2.96 2.29 3.15 2.31 2.33 1.93 2.21 1.90 1.92 2.12 1.64 1.60 2.23 2.66 1.22 0.98 12 2.11 2.67 4.10 3.93 2.08 3.28 3.95 2.59 3.45 2.91 2.76 1.67 2.71 2.11 2.34 2.91 3.25 1.48 2.83 1.82 13 2.02 2.06 3.76 3.97 2.44 3.20 3.03 2.41 3.56 2.66 2.51 2.29 1.77 2.62 1.38 3.04 3.21 1.59 2.28 1.49 14 2.96 2.10 3.64 3.63 3.01 3.30 2.62 2.48 3.18 2.55 2.52 3.29 2.36 3.16 1.45 2.81 2.44 2.48 2.29 1.58 15 3.78 3.62 3.31 3.41 3.17 2.82 4.45 3.52 2.68 2.83 2.82 3.10 3.50 3.98 2.89 2.25 2.95 2.92 2.31 1.94 16 2.64 1.80 3.23 3.77 2.74 3.00 2.57 2.02 3.15 2.41 2.25 2.89 2.09 2.08 3.75 2.72 2.84 2.16 1.98 1.36 17 4.15 2.99 1.85 2.65 3.53 1.91 3.53 2.80 1.82 2.15 2.27 3.66 3.63 3.41 2.83 3.13 1.57 3.48 1.87 1.65 18 4.18 2.90 2.78 2.37 3.46 2.65 3.29 3.00 2.30 2.19 2.67 3.60 3.67 2.87 3.54 3.18 2.49 3.67 2.45 1.93 19 1.75 2.75 4.52 4.21 2.38 3.92 3.56 2.82 4.02 3.36 3.07 1.98 2.16 3.05 3.72 2.84 4.09 4.08 3.19 2.14 20 3.53 2.66 2.40 3.43 3.31 2.36 2.98 2.74 2.48 2.22 2.05 3.44 2.69 2.75 3.19 2.47 2.44 2.98 3.63 1.45 mean 2.49 1.60 2.41 2.61 2.18 1.95 2.53 1.64 1.99 1.44 1.45 2.21 1.91 2.01 2.57 1.73 2.05 2.21 2.50 1.86 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.74 +/- 0.85 A (1.15..3.94 A) (heavy): 3.26 +/- 0.82 A (1.75..4.38 A) Structure 2 (bb ): 2.01 +/- 0.62 A (0.58..2.82 A) (heavy): 2.65 +/- 0.55 A (1.61..3.62 A) Structure 3 (bb ): 2.53 +/- 0.88 A (1.16..3.97 A) (heavy): 3.18 +/- 0.76 A (1.85..4.52 A) Structure 4 (bb ): 2.55 +/- 0.68 A (1.40..3.72 A) (heavy): 3.38 +/- 0.57 A (2.36..4.35 A) Structure 5 (bb ): 2.32 +/- 0.64 A (1.00..3.46 A) (heavy): 3.06 +/- 0.54 A (2.08..4.15 A) Structure 6 (bb ): 2.10 +/- 0.76 A (0.88..3.37 A) (heavy): 2.88 +/- 0.59 A (1.91..3.92 A) Structure 7 (bb ): 2.76 +/- 0.40 A (2.04..3.58 A) (heavy): 3.34 +/- 0.47 A (2.57..4.45 A) Structure 8 (bb ): 2.02 +/- 0.58 A (0.58..2.75 A) (heavy): 2.69 +/- 0.45 A (1.61..3.52 A) Structure 9 (bb ): 2.14 +/- 0.82 A (0.81..3.53 A) (heavy): 2.88 +/- 0.67 A (1.82..4.06 A) Structure 10 (bb ): 1.92 +/- 0.55 A (1.06..3.05 A) (heavy): 2.55 +/- 0.47 A (1.93..3.49 A) Structure 11 (bb ): 1.92 +/- 0.50 A (1.06..2.70 A) (heavy): 2.58 +/- 0.39 A (1.93..3.22 A) Structure 12 (bb ): 2.45 +/- 0.69 A (1.00..3.52 A) (heavy): 3.06 +/- 0.66 A (1.98..4.10 A) Structure 13 (bb ): 2.21 +/- 0.67 A (1.38..3.23 A) (heavy): 2.84 +/- 0.66 A (2.02..3.97 A) Structure 14 (bb ): 2.29 +/- 0.56 A (1.21..3.16 A) (heavy): 2.94 +/- 0.53 A (2.08..3.98 A) Structure 15 (bb ): 2.59 +/- 0.46 A (1.85..3.58 A) (heavy): 3.37 +/- 0.47 A (2.68..4.45 A) Structure 16 (bb ): 2.14 +/- 0.58 A (1.12..2.95 A) (heavy): 2.74 +/- 0.56 A (1.80..3.77 A) Structure 17 (bb ): 2.25 +/- 0.86 A (0.81..3.63 A) (heavy): 2.91 +/- 0.74 A (1.82..4.15 A) Structure 18 (bb ): 2.51 +/- 0.72 A (1.40..3.89 A) (heavy): 3.06 +/- 0.58 A (2.19..4.18 A) Structure 19 (bb ): 2.67 +/- 0.84 A (1.15..3.97 A) (heavy): 3.26 +/- 0.81 A (1.75..4.52 A) Structure 20 (bb ): 2.19 +/- 0.54 A (1.22..3.19 A) (heavy): 2.83 +/- 0.48 A (2.05..3.63 A) Mean structure (bb ): 1.63 +/- 0.38 A (0.98..2.21 A) (heavy): 2.07 +/- 0.37 A (1.44..2.61 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 12.47 12.31 0.00 0.00 37 PRO : 11.36 11.71 1.19 1.82 38 ASN : 9.71 9.89 1.38 2.97 39 ALA : 7.83 7.74 0.83 1.27 40 GLU- : 5.87 6.25 0.70 2.32 41 PHE : 3.61 3.96 0.58 2.08 42 ASP- : 2.61 3.20 0.38 1.26 43 PRO : 2.38 2.76 0.40 0.58 44 ASP- : 2.16 3.07 0.38 1.15 45 LEU : 1.27 1.78 0.23 1.28 46 PRO : 1.35 1.46 0.18 0.29 47 GLY : 2.15 2.28 0.26 0.43 48 GLY : 1.79 1.83 0.44 0.49 49 GLY : 1.66 2.00 0.51 0.83 50 LEU : 1.44 2.08 0.29 1.22 51 HIS : 1.02 1.14 0.21 0.42 52 ARG+ : 0.95 1.94 0.09 1.31 53 CYS : 0.85 0.99 0.05 0.40 54 LEU : 1.11 1.63 0.07 1.02 55 ALA : 0.99 1.01 0.08 0.13 56 CYS : 0.87 0.99 0.09 0.41 57 ALA : 0.96 1.01 0.09 0.14 58 ARG+ : 0.91 1.76 0.06 1.66 59 TYR : 1.01 2.49 0.12 1.87 60 PHE : 0.94 1.09 0.09 0.76 61 ILE : 1.08 1.41 0.05 0.86 62 ASP- : 1.05 1.45 0.08 0.87 63 SER : 0.92 0.94 0.05 0.09 64 THR : 0.83 0.91 0.02 0.10 65 ASN : 0.75 1.00 0.02 0.44 66 LEU : 0.64 0.71 0.02 0.35 67 LYS+ : 0.65 1.17 0.02 0.95 68 THR : 0.64 0.74 0.02 0.10 69 HIS : 0.46 0.41 0.03 0.13 70 PHE : 0.43 0.88 0.03 0.72 71 ARG+ : 0.59 1.76 0.02 1.57 72 SER : 0.64 0.67 0.03 0.11 73 LYS+ : 0.83 1.80 0.02 1.56 74 ASP- : 0.72 1.04 0.01 0.66 75 HIS : 0.53 0.65 0.02 0.23 76 LYS+ : 0.73 1.07 0.04 0.57 77 LYS+ : 0.90 1.47 0.07 0.98 78 ARG+ : 0.81 1.64 0.06 1.32 79 LEU : 0.88 1.18 0.05 0.72 80 LYS+ : 1.15 1.78 0.05 1.20 81 GLN : 1.16 1.79 0.05 1.18 82 LEU : 1.37 1.81 0.14 1.12 83 SER : 1.94 2.34 0.52 1.29 84 VAL : 3.01 3.74 0.71 1.91 85 GLU- : 3.84 5.34 0.72 2.38 86 PRO : 4.01 4.23 0.50 1.04 87 TYR : 4.07 5.39 0.49 2.34 88 SER : 3.74 4.26 0.87 1.84 89 GLN : 3.22 3.96 0.60 2.49 90 GLU- : 4.09 4.90 0.70 1.98 91 GLU- : 4.99 6.04 0.82 2.04 92 ALA : 5.24 5.40 0.69 0.93 93 GLU- : 5.76 6.11 0.78 2.14 94 ARG+ : 7.56 8.67 0.59 2.63 95 ALA : 8.35 8.59 0.81 1.09 96 ALA : 7.97 8.07 1.02 1.53 97 GLY : 8.91 9.23 1.09 1.38 98 MET : 10.73 11.80 1.03 2.72 99 GLY : 12.75 12.95 1.08 1.34 100 SER : 14.59 14.78 0.98 1.90 101 TYR : 16.66 18.31 1.05 3.71 102 VAL : 18.57 18.68 0.00 0.00