Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.34 2 2.1 0.22 0 1.1 0.11 0 9.3 2.93 2 0.40 2 2.8 0.26 0 1.2 0.07 0 12.0 3.57 3 0.42 2 2.7 0.26 0 1.4 0.09 0 12.0 3.71 4 0.42 3 2.3 0.33 0 1.1 0.11 0 7.1 2.97 5 0.51 2 3.1 0.22 0 1.5 0.10 0 14.8 3.90 6 0.56 2 3.2 0.37 0 1.5 0.10 0 18.3 3.63 7 0.57 4 3.2 0.33 0 1.3 0.11 0 12.4 3.04 8 0.61 2 3.5 0.29 0 1.8 0.11 0 15.9 3.29 9 0.67 1 4.7 0.26 0 1.7 0.11 0 15.4 3.44 10 0.71 2 3.5 0.27 0 1.9 0.12 1 26.1 5.08 11 0.72 5 3.7 0.33 0 2.0 0.11 0 10.5 3.74 12 0.72 7 3.8 0.33 0 1.8 0.15 0 17.4 2.53 13 0.73 3 3.6 0.37 0 1.5 0.11 0 16.8 3.44 14 0.74 4 3.9 0.37 0 1.8 0.10 0 17.1 3.83 15 0.76 3 3.7 0.53 0 1.4 0.07 0 12.3 3.31 16 0.76 3 3.9 0.33 0 2.2 0.11 0 17.7 3.31 17 0.77 3 3.9 0.41 0 1.8 0.12 0 12.6 3.60 18 0.79 3 4.1 0.35 0 2.4 0.10 0 20.2 3.46 19 0.83 3 3.4 0.53 0 1.5 0.14 0 10.5 2.85 20 0.84 3 4.0 0.53 0 1.2 0.09 0 11.8 3.11 Ave 0.64 3 3.5 0.34 0 1.6 0.11 0 14.5 3.44 +/- 0.15 1 0.6 0.09 0 0.4 0.02 0 4.3 0.51 Min 0.34 1 2.1 0.22 0 1.1 0.07 0 7.1 2.53 Max 0.84 7 4.7 0.53 0 2.4 0.15 1 26.1 5.08 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 HIS 51 - HB3 HIS 51 3.83 1 0.02 0.22 * Upper HB2 ARG+ 58 - HN TYR 59 3.76 1 0.05 0.30 * Upper HN ILE 61 - HB ILE 61 3.33 1 0.03 0.20 * Upper HB2 LEU 54 - HN ALA 55 4.01 1 0.02 0.23 * Upper HA LEU 50 - HN HIS 51 3.27 2 0.05 0.27 + * Upper HA ALA 39 - HN GLU- 40 2.77 2 0.07 0.53 *+ Upper HN GLU- 40 - HB3 GLU- 40 3.14 8 0.14 0.37 + +++ * +++ Upper HA ASN 38 - HN ALA 39 3.42 2 0.07 0.23 + * Upper HN ALA 39 - HN GLU- 40 3.39 2 0.04 0.34 +* Upper HN GLU- 40 - HA GLU- 40 2.62 8 0.12 0.27 ++ + *++ ++ Upper HN VAL 84 - HN GLU- 85 3.89 3 0.11 0.41 + +* Upper HN ARG+ 52 - HB3 ARG+ 52 3.64 1 0.02 0.25 * Upper HA PRO 43 - HN LEU 45 4.01 2 0.04 0.25 + * Upper HA VAL 84 - HN GLU- 85 2.83 11 0.17 0.37 + + ++ +++* +++ Upper HB VAL 84 - HN GLU- 85 3.70 4 0.09 0.22 + + *+ Upper HA GLU- 40 - HN PHE 41 2.74 1 0.03 0.53 * Upper HB3 GLU- 40 - HN PHE 41 3.79 1 0.05 0.26 * Upper HB2 GLU- 40 - HN PHE 41 3.79 1 0.03 0.20 * Upper HG LEU 79 - HN LYS+ 80 4.82 1 0.01 0.20 * Upper HG LEU 45 - HN LEU 50 3.98 2 0.04 0.29 + * Upper HE1 HIS 69 - HZ PHE 70 4.01 2 0.12 0.24 * + Upper HB3 CYS 53 - HZ PHE 70 3.33 1 0.05 0.26 * Upper QB LEU 66 - HZ PHE 70 4.98 1 0.06 0.20 * Angle PSI LYS+ 73 314.00 334.00 1 3.43 5.08 * 23 violated distance constraints. 0 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.09 +/- 0.36 A (0.63..1.82 A) Average heavy atom RMSD to mean : 1.67 +/- 0.24 A (1.25..2.09 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 0.86 2.13 0.79 1.17 1.22 1.19 1.42 1.02 1.10 0.90 1.20 0.97 1.86 0.89 2.23 1.25 1.37 1.34 1.40 0.63 2 2.17 2.08 1.15 1.20 1.37 1.22 1.57 0.78 1.06 1.34 1.45 1.18 1.73 1.03 2.15 1.25 1.57 1.36 1.40 0.74 3 2.53 2.71 2.25 2.15 2.20 2.38 2.24 1.93 1.85 2.49 2.51 2.54 2.44 2.08 0.43 2.17 2.34 1.67 1.68 1.74 4 1.89 2.36 2.76 1.35 1.26 1.25 1.61 1.25 1.26 0.76 1.18 1.39 2.09 1.36 2.41 1.32 1.42 1.67 1.74 0.92 5 1.99 2.36 2.54 2.28 1.34 1.40 1.22 0.93 1.13 1.62 1.34 1.07 1.83 0.90 2.21 1.13 1.91 1.22 1.13 0.80 6 1.79 2.58 2.65 2.22 2.27 2.03 0.94 1.31 1.36 1.63 1.90 1.34 2.45 1.53 2.25 0.70 1.01 1.64 1.58 1.05 7 1.93 2.42 2.77 2.21 1.90 2.76 2.16 1.33 1.57 1.17 1.08 1.58 1.41 1.30 2.53 1.90 2.16 1.73 1.85 1.20 8 2.36 2.60 2.70 2.28 2.19 2.21 2.93 1.45 1.48 1.93 2.09 1.33 2.48 1.30 2.23 0.78 1.45 1.39 1.30 1.15 9 2.06 1.68 2.33 2.43 1.83 2.34 2.16 2.46 1.05 1.42 1.57 1.21 1.90 0.95 1.98 1.13 1.61 1.07 1.10 0.67 10 2.14 2.46 2.26 2.25 2.11 2.32 2.36 2.29 2.16 1.60 1.43 1.27 2.06 1.12 1.94 1.35 1.77 1.11 1.27 0.82 11 2.00 2.24 2.86 1.93 2.40 2.62 2.25 2.64 2.33 2.53 1.31 1.59 2.13 1.50 2.63 1.66 1.51 1.80 1.91 1.19 12 2.13 2.58 2.94 2.44 1.97 2.76 1.76 3.08 2.34 2.28 2.27 1.47 1.74 1.53 2.70 1.92 2.23 1.95 2.02 1.30 13 1.87 2.34 2.97 2.21 2.04 2.24 2.39 2.16 2.29 2.13 2.38 2.37 1.99 1.01 2.60 1.28 1.78 1.53 1.57 1.02 14 2.48 2.53 2.80 2.88 2.43 3.10 2.10 3.11 2.42 2.79 2.76 2.49 2.57 1.77 2.59 2.30 2.84 2.22 2.27 1.74 15 1.77 2.32 2.48 2.22 1.70 2.29 2.08 2.14 2.06 2.11 2.35 2.46 2.02 2.36 2.12 1.28 1.82 1.01 0.99 0.73 16 2.51 2.90 1.36 2.85 2.68 2.62 3.01 2.71 2.64 2.43 3.07 3.24 2.98 2.99 2.41 2.19 2.37 1.64 1.62 1.82 17 2.34 2.04 2.70 2.37 2.20 2.25 2.88 1.94 1.94 2.53 2.29 2.98 2.37 3.02 2.28 2.80 1.28 1.38 1.33 0.94 18 2.11 2.82 2.95 2.60 2.76 1.87 3.07 2.45 2.64 2.77 2.72 3.26 2.58 3.46 2.66 2.77 2.35 1.83 1.85 1.39 19 2.11 2.51 2.10 2.48 1.97 2.40 2.38 2.06 2.17 2.11 2.56 2.77 2.15 2.66 1.66 2.03 2.31 2.49 0.74 0.96 20 2.43 2.48 2.42 2.42 2.20 2.58 2.72 1.95 2.48 2.57 2.61 3.06 2.39 2.97 1.88 2.29 2.37 2.79 1.52 1.00 mean 1.25 1.68 1.89 1.61 1.36 1.67 1.70 1.71 1.43 1.57 1.74 1.92 1.56 2.09 1.31 2.00 1.68 2.04 1.42 1.70 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.28 +/- 0.40 A (0.79..2.23 A) (heavy): 2.14 +/- 0.24 A (1.77..2.53 A) Structure 2 (bb ): 1.35 +/- 0.36 A (0.78..2.15 A) (heavy): 2.43 +/- 0.28 A (1.68..2.90 A) Structure 3 (bb ): 2.08 +/- 0.48 A (0.43..2.54 A) (heavy): 2.57 +/- 0.38 A (1.36..2.97 A) Structure 4 (bb ): 1.45 +/- 0.43 A (0.76..2.41 A) (heavy): 2.37 +/- 0.27 A (1.89..2.88 A) Structure 5 (bb ): 1.38 +/- 0.39 A (0.90..2.21 A) (heavy): 2.20 +/- 0.28 A (1.70..2.76 A) Structure 6 (bb ): 1.53 +/- 0.46 A (0.70..2.45 A) (heavy): 2.41 +/- 0.31 A (1.79..3.10 A) Structure 7 (bb ): 1.64 +/- 0.44 A (1.08..2.53 A) (heavy): 2.43 +/- 0.40 A (1.76..3.07 A) Structure 8 (bb ): 1.60 +/- 0.47 A (0.78..2.48 A) (heavy): 2.44 +/- 0.36 A (1.94..3.11 A) Structure 9 (bb ): 1.31 +/- 0.35 A (0.78..1.98 A) (heavy): 2.25 +/- 0.26 A (1.68..2.64 A) Structure 10 (bb ): 1.41 +/- 0.31 A (1.05..2.06 A) (heavy): 2.35 +/- 0.21 A (2.11..2.79 A) Structure 11 (bb ): 1.63 +/- 0.47 A (0.76..2.63 A) (heavy): 2.46 +/- 0.29 A (1.93..3.07 A) Structure 12 (bb ): 1.72 +/- 0.46 A (1.08..2.70 A) (heavy): 2.59 +/- 0.43 A (1.76..3.26 A) Structure 13 (bb ): 1.51 +/- 0.45 A (0.97..2.60 A) (heavy): 2.34 +/- 0.29 A (1.87..2.98 A) Structure 14 (bb ): 2.11 +/- 0.36 A (1.41..2.84 A) (heavy): 2.73 +/- 0.33 A (2.10..3.46 A) Structure 15 (bb ): 1.34 +/- 0.39 A (0.89..2.12 A) (heavy): 2.17 +/- 0.28 A (1.66..2.66 A) Structure 16 (bb ): 2.15 +/- 0.52 A (0.43..2.70 A) (heavy): 2.65 +/- 0.43 A (1.36..3.24 A) Structure 17 (bb ): 1.45 +/- 0.45 A (0.70..2.30 A) (heavy): 2.42 +/- 0.32 A (1.94..3.02 A) Structure 18 (bb ): 1.80 +/- 0.44 A (1.01..2.84 A) (heavy): 2.69 +/- 0.37 A (1.87..3.46 A) Structure 19 (bb ): 1.49 +/- 0.36 A (0.74..2.22 A) (heavy): 2.23 +/- 0.32 A (1.52..2.77 A) Structure 20 (bb ): 1.51 +/- 0.38 A (0.74..2.27 A) (heavy): 2.43 +/- 0.37 A (1.52..3.06 A) Mean structure (bb ): 1.09 +/- 0.36 A (0.63..1.82 A) (heavy): 1.67 +/- 0.24 A (1.25..2.09 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.70 2.68 0.00 0.00 37 PRO : 2.27 2.35 0.27 0.45 38 ASN : 2.72 3.43 0.46 1.33 39 ALA : 2.68 2.97 0.51 0.96 40 GLU- : 2.27 3.19 0.51 1.98 41 PHE : 2.01 3.07 0.44 2.13 42 ASP- : 1.74 2.63 0.39 1.51 43 PRO : 1.91 2.35 0.27 0.58 44 ASP- : 1.66 2.40 0.22 0.92 45 LEU : 0.99 1.59 0.22 1.28 46 PRO : 1.17 1.25 0.12 0.20 47 GLY : 1.67 1.77 0.17 0.33 48 GLY : 1.34 1.43 0.18 0.25 49 GLY : 1.35 1.71 0.29 0.67 50 LEU : 1.34 1.91 0.26 1.17 51 HIS : 0.72 0.93 0.22 0.58 52 ARG+ : 0.73 1.87 0.11 1.47 53 CYS : 0.78 1.10 0.04 0.57 54 LEU : 1.02 1.54 0.05 0.95 55 ALA : 1.12 1.17 0.06 0.11 56 CYS : 0.96 1.14 0.06 0.22 57 ALA : 0.72 0.75 0.05 0.10 58 ARG+ : 0.55 1.83 0.06 1.68 59 TYR : 0.49 2.33 0.10 2.14 60 PHE : 0.57 0.96 0.09 0.78 61 ILE : 0.76 1.14 0.05 0.77 62 ASP- : 0.73 1.29 0.08 0.98 63 SER : 0.75 0.83 0.05 0.12 64 THR : 0.68 0.82 0.04 0.10 65 ASN : 0.54 0.80 0.04 0.32 66 LEU : 0.53 0.73 0.04 0.62 67 LYS+ : 0.67 1.24 0.04 1.06 68 THR : 0.64 0.75 0.03 0.07 69 HIS : 0.45 0.49 0.04 0.20 70 PHE : 0.44 0.93 0.03 0.73 71 ARG+ : 0.59 1.83 0.02 1.84 72 SER : 0.56 0.60 0.06 0.18 73 LYS+ : 0.73 1.80 0.02 1.31 74 ASP- : 0.71 1.01 0.02 0.61 75 HIS : 0.44 0.63 0.02 0.35 76 LYS+ : 0.43 0.79 0.02 0.48 77 LYS+ : 0.58 0.99 0.03 0.70 78 ARG+ : 0.58 1.42 0.03 1.23 79 LEU : 0.60 0.96 0.03 0.81 80 LYS+ : 0.67 1.28 0.04 1.07 81 GLN : 0.80 1.49 0.06 1.21 82 LEU : 1.14 1.57 0.13 0.69 83 SER : 1.47 1.87 0.53 1.15 84 VAL : 2.61 3.50 0.70 1.97 85 GLU- : 3.52 5.15 0.89 2.94 86 PRO : 3.92 4.19 0.57 1.09 87 TYR : 4.20 5.23 0.50 2.14 88 SER : 4.33 4.73 0.60 1.22 89 GLN : 3.81 4.31 0.38 1.84 90 GLU- : 4.76 5.33 0.44 1.58 91 GLU- : 5.58 6.39 0.44 1.43 92 ALA : 5.27 5.21 0.42 0.59 93 GLU- : 5.32 5.68 0.47 1.48 94 ARG+ : 6.27 7.81 0.49 2.29 95 ALA : 5.89 5.92 0.53 0.66 96 ALA : 4.90 4.99 0.52 0.75 97 GLY : 5.07 5.20 0.68 1.06 98 MET : 5.66 6.59 0.82 2.13 99 GLY : 5.82 5.99 0.95 1.39 100 SER : 5.62 5.92 0.62 1.20 101 TYR : 5.95 7.03 0.56 2.54 102 VAL : 7.04 7.23 0.00 0.00