Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 2.16 3 4.8 0.27 0 0.6 0.13 0 1.1 0.09 0 13.0 3.59 2 2.25 3 5.3 0.28 0 0.6 0.13 0 1.1 0.07 0 11.3 1.94 3 2.31 2 5.5 0.28 0 0.6 0.13 0 1.6 0.09 0 8.7 1.76 4 2.35 3 5.7 0.28 0 0.6 0.13 0 1.4 0.08 0 10.4 1.86 5 2.35 5 5.2 0.30 0 0.6 0.13 1 1.4 0.22 0 11.6 3.03 6 2.35 4 5.5 0.28 0 0.6 0.14 0 1.9 0.08 0 10.2 1.87 7 2.37 5 5.4 0.30 0 0.6 0.13 0 1.6 0.09 0 9.3 1.94 8 2.41 3 6.0 0.28 0 0.6 0.13 0 1.7 0.12 0 11.4 3.34 9 2.44 6 4.9 0.37 0 0.6 0.13 0 1.0 0.09 1 17.4 5.98 10 2.44 4 5.9 0.32 0 0.6 0.13 1 1.6 0.23 0 12.2 3.85 11 2.46 6 6.1 0.31 0 0.6 0.13 0 1.5 0.09 0 13.6 2.11 12 2.48 6 6.6 0.31 0 0.6 0.14 0 1.4 0.13 0 10.6 3.75 13 2.49 6 5.9 0.28 0 0.6 0.14 1 1.7 0.21 0 11.0 2.01 14 2.49 6 6.3 0.28 0 0.6 0.14 0 1.7 0.10 0 12.9 2.26 15 2.53 4 5.3 0.61 0 0.6 0.13 0 1.2 0.08 0 9.6 3.41 16 2.53 7 5.9 0.28 0 0.6 0.14 0 1.4 0.10 0 9.1 2.84 17 2.55 5 5.6 0.37 0 0.6 0.15 0 1.1 0.06 1 17.1 5.96 18 2.60 7 7.1 0.27 0 0.6 0.13 0 1.7 0.14 0 15.0 3.48 19 2.61 5 6.2 0.30 0 0.6 0.15 0 2.1 0.15 0 11.1 2.27 20 2.63 5 6.3 0.44 0 0.6 0.14 0 1.8 0.11 0 25.0 4.82 Ave 2.44 5 5.8 0.32 0 0.6 0.14 0 1.5 0.12 0 12.5 3.10 +/- 0.12 1 0.6 0.08 0 0.0 0.01 0 0.3 0.05 0 3.7 1.27 Min 2.16 2 4.8 0.27 0 0.6 0.13 0 1.0 0.06 0 8.7 1.76 Max 2.63 7 7.1 0.61 0 0.6 0.15 1 2.1 0.23 1 25.0 5.98 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 HA THR 64 - HB THR 64 2.86 1 0.17 0.20 * Upper HA LYS+ 73 - HB3 LYS+ 73 2.62 5 0.09 0.31 * + + ++ Upper HB2 LEU 54 - HN ALA 55 3.64 2 0.07 0.37 * + Upper HN ASN 38 - HB2 ASN 38 3.21 1 0.01 0.30 * Upper HA LYS+ 73 - HB2 LYS+ 73 2.62 4 0.06 0.26 * + ++ Upper HB2 CYSZ 56 - HE1 HIS 69 3.70 17 0.22 0.28 + ++++++++++++ *+++ Upper HG LEU 66 - HN LYS+ 67 4.35 1 0.15 0.22 * Upper HN SER 88 - HN GLN 89 4.14 1 0.02 0.22 * Upper HN ASN 38 - HB3 ASN 38 3.21 2 0.06 0.22 + * Upper HN ASN 65 - HB3 ASN 65 3.27 2 0.03 0.25 * + Upper HN ASP- 42 - HB3 ASP- 42 3.21 3 0.05 0.24 + *+ Upper HB2 HIS 75 - HN LYS+ 76 3.67 9 0.20 0.25 + *++ + +++ + Upper HN HIS 69 - HN ARG+ 71 4.17 1 0.01 0.22 * Upper HN PHE 41 - HB2 PHE 41 2.83 1 0.03 0.61 * Upper HB3 LEU 54 - HN ALA 55 3.64 2 0.08 0.37 * + Upper HZ PHE 60 - HE1 HIS 69 4.20 3 0.16 0.21 + * + Upper ZN CYSZ 56 - NE2 HIS 75 2.00 20 0.27 0.28 +++++++++++++++*++++ Upper HE1 HIS 69 - QB HIS 75 4.30 20 0.29 0.44 +++++++++++++++++++* VdW HN ASP- 36 - CG ASP- 36 2.35 1 0.01 0.23 * VdW HN ASN 38 - CG ASN 38 2.35 2 0.03 0.22 * + Angle PHI ALA 55 283.00 303.00 2 1.74 5.98 * + 18 violated distance constraints. 2 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.24 +/- 0.15 A (0.12..0.82 A) Average heavy atom RMSD to mean : 0.93 +/- 0.14 A (0.76..1.40 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 50..78.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.21 0.23 0.19 0.27 0.37 0.20 0.14 0.13 0.45 0.13 0.28 0.25 0.21 0.14 0.29 0.33 0.40 0.42 0.86 0.16 2 1.14 0.22 0.21 0.32 0.30 0.13 0.16 0.19 0.41 0.13 0.31 0.20 0.19 0.17 0.32 0.32 0.37 0.35 0.89 0.15 3 1.27 1.20 0.18 0.33 0.25 0.17 0.21 0.28 0.50 0.19 0.35 0.15 0.20 0.26 0.27 0.30 0.43 0.41 1.00 0.22 4 1.29 1.10 1.20 0.34 0.34 0.17 0.20 0.25 0.51 0.16 0.35 0.17 0.15 0.24 0.29 0.28 0.45 0.41 0.96 0.21 5 1.48 1.32 1.33 1.15 0.35 0.31 0.23 0.24 0.45 0.32 0.28 0.30 0.38 0.21 0.33 0.30 0.39 0.44 0.83 0.23 6 1.43 1.31 1.04 1.29 1.31 0.27 0.30 0.36 0.49 0.32 0.38 0.22 0.32 0.34 0.28 0.28 0.44 0.36 1.03 0.28 7 1.46 1.32 1.03 1.24 1.31 1.18 0.16 0.22 0.41 0.13 0.27 0.15 0.15 0.17 0.26 0.30 0.37 0.35 0.90 0.13 8 1.20 1.21 0.98 1.13 1.30 1.06 1.08 0.13 0.41 0.16 0.25 0.19 0.21 0.13 0.28 0.28 0.36 0.37 0.86 0.12 9 1.22 1.23 1.16 1.10 1.21 1.50 1.39 1.32 0.42 0.17 0.27 0.25 0.26 0.11 0.32 0.31 0.36 0.39 0.83 0.15 10 1.37 1.23 1.37 1.26 1.23 1.25 1.30 1.05 1.50 0.45 0.37 0.47 0.46 0.40 0.46 0.54 0.14 0.28 0.73 0.34 11 1.44 1.45 1.43 1.51 1.60 1.66 1.57 1.33 1.51 1.41 0.31 0.19 0.15 0.16 0.29 0.32 0.40 0.38 0.90 0.15 12 1.36 1.15 1.36 1.13 1.45 1.47 1.39 1.36 1.23 1.43 1.76 0.30 0.31 0.25 0.23 0.40 0.33 0.40 0.78 0.21 13 1.32 1.20 1.35 1.27 1.43 1.40 1.50 1.23 1.57 1.06 1.29 1.51 0.20 0.23 0.22 0.21 0.41 0.35 0.97 0.17 14 1.31 1.02 1.37 1.30 1.22 1.44 1.46 1.29 1.37 1.20 1.11 1.50 1.06 0.25 0.26 0.35 0.41 0.38 0.93 0.19 15 1.23 1.20 1.17 1.10 0.98 1.24 1.20 1.18 1.21 1.06 1.45 1.39 1.15 1.14 0.30 0.30 0.36 0.37 0.81 0.12 16 1.42 1.24 1.22 1.32 1.39 1.47 1.60 1.27 1.24 1.38 1.28 1.43 1.28 0.93 1.27 0.32 0.39 0.38 0.94 0.23 17 1.11 1.09 1.46 1.34 1.54 1.59 1.56 1.31 1.31 1.29 1.43 1.37 1.19 1.14 1.36 1.30 0.48 0.41 1.03 0.28 18 1.46 1.26 1.18 1.33 1.21 1.24 1.23 1.12 1.25 1.02 1.26 1.34 1.36 1.21 1.09 1.21 1.43 0.25 0.79 0.29 19 1.55 1.36 1.34 1.39 1.53 1.44 1.52 1.47 1.43 1.32 1.42 1.51 1.34 1.25 1.24 1.19 1.53 1.17 0.88 0.30 20 1.64 1.60 1.90 1.76 1.78 2.13 1.99 1.73 1.62 1.67 1.49 1.79 1.71 1.50 1.67 1.65 1.65 1.60 1.81 0.82 mean 0.94 0.78 0.85 0.83 0.95 1.01 1.00 0.78 0.92 0.85 1.06 1.03 0.91 0.80 0.76 0.90 0.96 0.81 1.02 1.40 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.29 +/- 0.17 A (0.13..0.86 A) (heavy): 1.35 +/- 0.14 A (1.11..1.64 A) Structure 2 (bb ): 0.28 +/- 0.17 A (0.13..0.89 A) (heavy): 1.24 +/- 0.13 A (1.02..1.60 A) Structure 3 (bb ): 0.31 +/- 0.19 A (0.15..1.00 A) (heavy): 1.28 +/- 0.20 A (0.98..1.90 A) Structure 4 (bb ): 0.31 +/- 0.19 A (0.15..0.96 A) (heavy): 1.27 +/- 0.16 A (1.10..1.76 A) Structure 5 (bb ): 0.35 +/- 0.13 A (0.21..0.83 A) (heavy): 1.36 +/- 0.18 A (0.98..1.78 A) Structure 6 (bb ): 0.37 +/- 0.17 A (0.22..1.03 A) (heavy): 1.39 +/- 0.24 A (1.04..2.13 A) Structure 7 (bb ): 0.27 +/- 0.18 A (0.13..0.90 A) (heavy): 1.39 +/- 0.22 A (1.03..1.99 A) Structure 8 (bb ): 0.27 +/- 0.17 A (0.13..0.86 A) (heavy): 1.24 +/- 0.17 A (0.98..1.73 A) Structure 9 (bb ): 0.29 +/- 0.16 A (0.11..0.83 A) (heavy): 1.34 +/- 0.15 A (1.10..1.62 A) Structure 10 (bb ): 0.44 +/- 0.11 A (0.14..0.73 A) (heavy): 1.28 +/- 0.17 A (1.02..1.67 A) Structure 11 (bb ): 0.28 +/- 0.18 A (0.13..0.90 A) (heavy): 1.44 +/- 0.15 A (1.11..1.76 A) Structure 12 (bb ): 0.34 +/- 0.12 A (0.23..0.78 A) (heavy): 1.42 +/- 0.16 A (1.13..1.79 A) Structure 13 (bb ): 0.29 +/- 0.19 A (0.15..0.97 A) (heavy): 1.33 +/- 0.17 A (1.06..1.71 A) Structure 14 (bb ): 0.30 +/- 0.18 A (0.15..0.93 A) (heavy): 1.25 +/- 0.16 A (0.93..1.50 A) Structure 15 (bb ): 0.27 +/- 0.16 A (0.11..0.81 A) (heavy): 1.23 +/- 0.16 A (0.98..1.67 A) Structure 16 (bb ): 0.34 +/- 0.16 A (0.22..0.94 A) (heavy): 1.32 +/- 0.16 A (0.93..1.65 A) Structure 17 (bb ): 0.37 +/- 0.18 A (0.21..1.03 A) (heavy): 1.37 +/- 0.16 A (1.09..1.65 A) Structure 18 (bb ): 0.40 +/- 0.12 A (0.14..0.79 A) (heavy): 1.26 +/- 0.14 A (1.02..1.60 A) Structure 19 (bb ): 0.40 +/- 0.13 A (0.25..0.88 A) (heavy): 1.41 +/- 0.15 A (1.17..1.81 A) Structure 20 (bb ): 0.89 +/- 0.08 A (0.73..1.03 A) (heavy): 1.72 +/- 0.16 A (1.49..2.13 A) Mean structure (bb ): 0.24 +/- 0.15 A (0.12..0.82 A) (heavy): 0.93 +/- 0.14 A (0.76..1.40 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 8.50 8.22 0.00 0.00 37 PRO : 7.15 7.40 0.87 1.58 38 ASN : 5.93 6.15 0.96 2.06 39 ALA : 4.73 4.83 0.72 1.15 40 GLU- : 3.53 4.49 0.71 2.11 41 PHE : 1.63 2.82 0.66 3.00 42 ASP- : 1.19 2.02 0.40 1.42 43 PRO : 1.40 1.81 0.34 0.68 44 ASP- : 1.07 1.63 0.18 1.15 45 LEU : 0.68 1.05 0.13 0.78 46 PRO : 0.54 0.68 0.21 0.48 47 GLY : 0.48 0.52 0.16 0.23 48 GLY : 0.56 0.56 0.08 0.14 49 GLY : 0.49 0.58 0.11 0.27 50 LEU : 0.47 0.69 0.09 0.54 51 HIS : 0.49 0.61 0.24 0.74 52 ARG+ : 0.21 1.31 0.25 1.26 53 CYS- : 0.10 0.11 0.06 0.07 54 LEU : 0.13 0.78 0.01 0.75 55 ALA : 0.14 0.14 0.01 0.01 56 CYSZ : 0.10 0.11 0.01 0.02 57 ALA : 0.11 0.14 0.03 0.06 58 ARG+ : 0.13 1.60 0.05 1.61 59 TYR : 0.18 0.79 0.05 0.71 60 PHE : 0.20 0.68 0.05 0.66 61 ILE : 0.21 0.54 0.05 0.46 62 ASP- : 0.19 1.16 0.05 1.14 63 SER : 0.17 0.20 0.02 0.05 64 THR : 0.11 0.19 0.01 0.12 65 ASN : 0.11 0.33 0.03 0.26 66 LEU : 0.13 0.29 0.02 0.27 67 LYS+ : 0.16 1.07 0.02 1.04 68 THR : 0.17 0.20 0.01 0.04 69 HIS : 0.17 0.15 0.03 0.09 70 PHE : 0.24 0.59 0.04 0.52 71 ARG+ : 0.26 1.60 0.07 1.48 72 SER : 0.17 0.54 0.08 0.52 73 LYS+ : 0.27 1.29 0.03 1.24 74 ASP- : 0.23 0.98 0.03 0.94 75 HIS : 0.14 0.14 0.03 0.10 76 LYS+ : 0.24 0.64 0.03 0.58 77 LYS+ : 0.24 1.02 0.03 0.91 78 ARG+ : 0.27 1.59 0.03 1.54 79 LEU : 0.44 0.74 0.03 0.49 80 LYS+ : 0.56 1.37 0.04 1.14 81 GLN : 0.72 1.35 0.05 1.19 82 LEU : 0.91 1.45 0.11 0.90 83 SER : 1.35 1.81 0.64 1.42 84 VAL : 3.15 3.87 0.98 1.88 85 GLU- : 5.38 6.61 1.19 3.15 86 PRO : 7.76 7.88 1.28 2.22 87 TYR : 10.31 11.35 1.06 4.03 88 SER : 12.93 13.16 1.04 1.77 89 GLN : 15.40 16.92 1.42 3.39 90 GLU- : 15.91 16.25 1.45 3.37 91 GLU- : 16.30 16.13 1.42 3.64 92 ALA : 17.86 17.91 1.13 1.79 93 GLU- : 20.27 20.95 1.12 3.18 94 ARG+ : 22.37 22.99 1.04 4.10 95 ALA : 24.76 24.99 1.34 1.96 96 ALA : 27.03 27.29 1.23 1.87 97 GLY : 29.01 29.24 1.03 1.33 98 MET : 31.69 32.28 1.01 2.96 99 GLY : 34.11 34.32 1.04 1.42 100 SER : 36.78 37.01 1.00 1.74 101 TYR : 39.52 40.82 0.99 3.70 102 VAL : 41.93 42.57 0.00 0.00