Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.16 0 2.7 0.19 0 0.3 0.09 0 1.3 0.09 0 4.2 0.91 2 1.28 1 3.1 0.28 0 0.3 0.09 0 1.7 0.10 0 6.1 2.33 3 1.28 2 3.2 0.21 0 0.3 0.09 0 1.5 0.13 0 3.7 0.97 4 1.31 0 3.7 0.19 0 0.3 0.09 0 1.6 0.10 0 8.9 2.46 5 1.33 2 3.0 0.27 0 0.3 0.09 0 1.5 0.10 0 8.0 3.71 6 1.36 2 3.2 0.22 0 0.3 0.09 0 2.0 0.13 0 5.9 1.18 7 1.39 0 3.6 0.19 0 0.3 0.09 0 1.8 0.10 0 8.6 1.25 8 1.39 3 3.3 0.37 0 0.3 0.09 0 1.4 0.11 0 6.4 4.40 9 1.42 2 3.8 0.26 0 0.3 0.09 0 1.7 0.12 0 5.2 1.14 10 1.43 1 3.4 0.32 0 0.3 0.08 0 1.5 0.12 0 5.6 4.17 11 1.44 4 4.0 0.23 0 0.3 0.08 0 1.7 0.11 0 9.6 3.68 12 1.45 2 3.5 0.32 0 0.3 0.08 0 1.5 0.12 0 7.0 4.52 13 1.47 2 3.8 0.26 0 0.3 0.09 0 1.7 0.10 0 13.5 2.21 14 1.47 1 3.3 0.22 0 0.4 0.09 0 1.9 0.12 1 8.6 5.13 15 1.53 3 3.8 0.26 0 0.3 0.09 0 1.9 0.18 0 3.8 1.70 16 1.53 2 4.0 0.28 0 0.4 0.09 0 1.7 0.12 0 9.9 4.26 17 1.53 4 3.7 0.37 0 0.4 0.09 0 1.0 0.14 0 11.6 3.71 18 1.55 3 3.8 0.23 0 0.3 0.08 0 2.5 0.15 0 8.3 4.13 19 1.55 5 3.5 0.32 0 0.3 0.08 1 1.7 0.20 0 9.1 3.14 20 1.55 4 4.1 0.35 0 0.3 0.09 0 1.6 0.09 0 10.4 3.64 Ave 1.42 2 3.5 0.27 0 0.3 0.09 0 1.7 0.12 0 7.7 2.93 +/- 0.10 1 0.4 0.06 0 0.0 0.00 0 0.3 0.03 0 2.6 1.35 Min 1.16 0 2.7 0.19 0 0.3 0.08 0 1.0 0.09 0 3.7 0.91 Max 1.55 5 4.1 0.37 0 0.4 0.09 1 2.5 0.20 1 13.5 5.13 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 ILE 61 - HB ILE 61 3.33 1 0.09 0.21 * Upper HB2 LEU 79 - HN LYS+ 80 3.76 1 0.02 0.32 * Upper HB2 LEU 54 - HN ALA 55 3.83 5 0.12 0.37 + + *+ + Upper HN ASP- 36 - HB3 ASP- 36 3.14 1 0.03 0.21 * Upper HB2 HIS 69 - HN PHE 70 4.04 9 0.18 0.28 ++ ++ + ++ +* Upper HN GLU- 40 - HB3 GLU- 40 3.14 1 0.02 0.37 * Upper HN VAL 102 - HB VAL 102 3.30 3 0.03 0.22 + + * Upper HA LEU 54 - HG LEU 54 3.92 2 0.03 0.31 * + Upper HN ASP- 36 - HB2 ASP- 36 3.14 2 0.04 0.21 + * Upper HN ASN 38 - HB3 ASN 38 3.27 1 0.04 0.25 * Upper HA PRO 43 - HN LEU 45 4.23 1 0.02 0.20 * Upper HA PRO 46 - HN GLY 49 4.57 1 0.04 0.22 * Upper HA GLU- 40 - HN PHE 41 2.86 2 0.03 0.32 * + Upper HG LEU 66 - HN LYS+ 67 4.69 2 0.05 0.26 * + Upper HB3 CYS- 53 - HZ PHE 70 3.27 11 0.21 0.28 ++ + +++ *++++ VdW C LEU 79 - HG LEU 79 2.40 1 0.01 0.20 * Angle PHI ALA 55 283.00 303.00 1 2.76 5.13 * 15 violated distance constraints. 1 violated van der Waals constraint. 1 violated angle constraint. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.30 +/- 0.08 A (0.19..0.51 A) Average heavy atom RMSD to mean : 1.02 +/- 0.14 A (0.76..1.31 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 0.46 0.32 0.64 0.32 0.38 0.47 0.32 0.47 0.32 0.32 0.37 0.41 0.42 0.36 0.56 0.52 0.33 0.42 0.35 0.26 2 1.27 0.40 0.62 0.54 0.44 0.51 0.43 0.37 0.47 0.44 0.39 0.55 0.43 0.55 0.60 0.73 0.48 0.54 0.40 0.37 3 1.31 1.29 0.56 0.28 0.28 0.42 0.27 0.36 0.32 0.25 0.37 0.41 0.35 0.43 0.52 0.48 0.35 0.34 0.35 0.20 4 1.32 1.53 1.39 0.67 0.55 0.45 0.63 0.49 0.70 0.65 0.60 0.55 0.51 0.56 0.56 0.63 0.76 0.79 0.68 0.51 5 1.24 1.30 1.14 1.37 0.39 0.44 0.24 0.46 0.24 0.23 0.46 0.36 0.41 0.49 0.46 0.42 0.26 0.30 0.38 0.23 6 1.43 1.43 1.36 1.48 1.32 0.44 0.35 0.32 0.36 0.34 0.35 0.42 0.30 0.45 0.53 0.47 0.41 0.49 0.33 0.24 7 1.67 1.55 1.51 1.67 1.58 1.59 0.40 0.44 0.44 0.44 0.45 0.24 0.45 0.58 0.26 0.52 0.49 0.53 0.42 0.30 8 1.48 1.42 1.50 1.67 1.30 1.48 1.47 0.37 0.19 0.21 0.43 0.38 0.34 0.45 0.45 0.48 0.31 0.39 0.28 0.19 9 1.26 1.21 1.37 1.40 1.46 1.39 1.64 1.53 0.47 0.44 0.35 0.50 0.18 0.49 0.52 0.54 0.52 0.55 0.42 0.30 10 1.36 1.42 1.32 1.41 1.16 1.23 1.49 1.29 1.57 0.20 0.46 0.38 0.44 0.48 0.47 0.52 0.25 0.37 0.28 0.24 11 1.56 1.47 1.37 1.63 1.23 1.68 1.83 1.50 1.46 1.61 0.46 0.38 0.43 0.45 0.47 0.53 0.24 0.35 0.30 0.22 12 1.29 1.31 1.20 1.50 1.20 1.41 1.54 1.43 1.56 1.16 1.71 0.50 0.34 0.55 0.59 0.50 0.45 0.50 0.35 0.31 13 1.40 1.74 1.35 1.31 1.41 1.67 1.78 1.65 1.57 1.49 1.61 1.50 0.47 0.55 0.25 0.51 0.42 0.45 0.40 0.29 14 1.40 1.32 1.10 1.31 1.07 1.42 1.57 1.26 1.46 1.16 1.40 1.18 1.33 0.46 0.52 0.47 0.49 0.54 0.42 0.27 15 1.22 1.42 1.53 1.45 1.41 1.44 1.80 1.41 1.37 1.34 1.67 1.53 1.67 1.49 0.63 0.65 0.55 0.62 0.54 0.40 16 1.36 1.50 1.32 1.30 1.16 1.55 1.55 1.34 1.60 1.19 1.61 1.26 1.26 1.23 1.56 0.62 0.53 0.54 0.50 0.39 17 1.62 1.79 1.67 1.78 1.54 1.72 1.55 1.87 1.58 1.71 1.65 1.85 1.80 1.72 1.74 1.61 0.56 0.61 0.57 0.43 18 1.54 1.61 1.39 1.65 1.11 1.38 1.78 1.34 1.81 1.26 1.66 1.34 1.66 1.23 1.63 1.34 1.83 0.29 0.33 0.29 19 1.42 1.27 1.20 1.49 1.18 1.31 1.60 1.49 1.40 1.36 1.47 1.41 1.64 1.25 1.58 1.43 1.62 1.28 0.42 0.36 20 1.62 1.67 1.58 1.71 1.48 1.60 1.41 1.61 1.78 1.32 1.62 1.60 1.73 1.51 1.79 1.68 1.67 1.71 1.66 0.26 mean 0.92 0.98 0.86 1.04 0.76 1.01 1.19 1.02 1.05 0.86 1.14 0.95 1.13 0.82 1.09 0.93 1.31 1.07 0.95 1.21 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.41 +/- 0.09 A (0.32..0.64 A) (heavy): 1.41 +/- 0.14 A (1.22..1.67 A) Structure 2 (bb ): 0.49 +/- 0.09 A (0.37..0.73 A) (heavy): 1.45 +/- 0.17 A (1.21..1.79 A) Structure 3 (bb ): 0.37 +/- 0.08 A (0.25..0.56 A) (heavy): 1.36 +/- 0.15 A (1.10..1.67 A) Structure 4 (bb ): 0.61 +/- 0.09 A (0.45..0.79 A) (heavy): 1.49 +/- 0.15 A (1.30..1.78 A) Structure 5 (bb ): 0.39 +/- 0.12 A (0.23..0.67 A) (heavy): 1.30 +/- 0.15 A (1.07..1.58 A) Structure 6 (bb ): 0.40 +/- 0.08 A (0.28..0.55 A) (heavy): 1.47 +/- 0.14 A (1.23..1.72 A) Structure 7 (bb ): 0.44 +/- 0.08 A (0.24..0.58 A) (heavy): 1.61 +/- 0.12 A (1.41..1.83 A) Structure 8 (bb ): 0.36 +/- 0.11 A (0.19..0.63 A) (heavy): 1.48 +/- 0.15 A (1.26..1.87 A) Structure 9 (bb ): 0.44 +/- 0.09 A (0.18..0.55 A) (heavy): 1.50 +/- 0.16 A (1.21..1.81 A) Structure 10 (bb ): 0.39 +/- 0.13 A (0.19..0.70 A) (heavy): 1.36 +/- 0.16 A (1.16..1.71 A) Structure 11 (bb ): 0.38 +/- 0.12 A (0.20..0.65 A) (heavy): 1.56 +/- 0.14 A (1.23..1.83 A) Structure 12 (bb ): 0.45 +/- 0.08 A (0.34..0.60 A) (heavy): 1.42 +/- 0.19 A (1.16..1.85 A) Structure 13 (bb ): 0.43 +/- 0.09 A (0.24..0.55 A) (heavy): 1.56 +/- 0.17 A (1.26..1.80 A) Structure 14 (bb ): 0.42 +/- 0.09 A (0.18..0.54 A) (heavy): 1.34 +/- 0.17 A (1.07..1.72 A) Structure 15 (bb ): 0.52 +/- 0.08 A (0.36..0.65 A) (heavy): 1.53 +/- 0.16 A (1.22..1.80 A) Structure 16 (bb ): 0.51 +/- 0.10 A (0.25..0.63 A) (heavy): 1.41 +/- 0.16 A (1.16..1.68 A) Structure 17 (bb ): 0.54 +/- 0.08 A (0.42..0.73 A) (heavy): 1.70 +/- 0.10 A (1.54..1.87 A) Structure 18 (bb ): 0.42 +/- 0.13 A (0.24..0.76 A) (heavy): 1.50 +/- 0.22 A (1.11..1.83 A) Structure 19 (bb ): 0.48 +/- 0.13 A (0.29..0.79 A) (heavy): 1.43 +/- 0.15 A (1.18..1.66 A) Structure 20 (bb ): 0.41 +/- 0.10 A (0.28..0.68 A) (heavy): 1.62 +/- 0.12 A (1.32..1.79 A) Mean structure (bb ): 0.30 +/- 0.08 A (0.19..0.51 A) (heavy): 1.01 +/- 0.14 A (0.76..1.31 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 10.33 10.38 0.00 0.00 37 PRO : 9.16 9.60 0.88 1.64 38 ASN : 7.93 8.42 1.02 2.31 39 ALA : 6.22 6.17 0.68 1.08 40 GLU- : 4.87 5.45 0.62 2.17 41 PHE : 3.55 3.92 0.45 1.54 42 ASP- : 2.95 3.47 0.34 1.32 43 PRO : 3.18 3.50 0.34 0.59 44 ASP- : 2.70 3.20 0.23 0.96 45 LEU : 1.63 1.93 0.22 1.27 46 PRO : 1.64 1.62 0.18 0.29 47 GLY : 2.37 2.43 0.29 0.59 48 GLY : 1.88 1.96 0.37 0.57 49 GLY : 1.04 1.05 0.26 0.47 50 LEU : 0.67 1.24 0.13 0.92 51 HIS : 0.33 0.42 0.10 0.33 52 ARG+ : 0.19 1.29 0.07 1.24 53 CYS- : 0.17 0.17 0.04 0.07 54 LEU : 0.25 1.17 0.02 1.17 55 ALA : 0.26 0.27 0.01 0.03 56 CYSZ : 0.19 0.21 0.04 0.09 57 ALA : 0.17 0.19 0.04 0.06 58 ARG+ : 0.16 1.56 0.05 1.55 59 TYR : 0.22 1.46 0.06 1.35 60 PHE : 0.23 0.56 0.08 0.52 61 ILE : 0.29 0.97 0.08 0.89 62 ASP- : 0.27 1.20 0.08 1.14 63 SER : 0.26 0.30 0.05 0.11 64 THR : 0.26 0.36 0.03 0.11 65 ASN : 0.33 0.71 0.04 0.44 66 LEU : 0.35 0.46 0.03 0.57 67 LYS+ : 0.36 1.33 0.02 1.36 68 THR : 0.27 0.36 0.03 0.11 69 HIS : 0.14 0.16 0.03 0.16 70 PHE : 0.16 0.68 0.02 0.65 71 ARG+ : 0.21 1.64 0.02 1.68 72 SER : 0.17 0.46 0.04 0.42 73 LYS+ : 0.19 1.33 0.02 1.44 74 ASP- : 0.18 0.79 0.03 0.76 75 HIS : 0.14 0.18 0.03 0.11 76 LYS+ : 0.26 0.59 0.04 0.51 77 LYS+ : 0.37 1.08 0.06 0.98 78 ARG+ : 0.38 1.48 0.05 1.36 79 LEU : 0.44 0.73 0.04 0.59 80 LYS+ : 0.59 1.44 0.04 1.25 81 GLN : 0.83 1.49 0.06 1.09 82 LEU : 1.11 1.49 0.11 0.77 83 SER : 1.56 1.84 0.53 1.22 84 VAL : 2.93 3.60 1.26 2.42 85 GLU- : 4.73 6.19 1.29 3.36 86 PRO : 6.78 6.88 1.20 2.06 87 TYR : 9.23 10.83 1.06 3.96 88 SER : 11.74 12.00 1.18 2.21 89 GLN : 14.03 14.98 1.31 3.07 90 GLU- : 15.54 15.92 1.30 3.53 91 GLU- : 15.90 15.49 1.35 3.33 92 ALA : 18.11 18.21 1.16 1.57 93 GLU- : 21.12 22.13 1.18 3.02 94 ARG+ : 23.20 24.21 1.04 4.27 95 ALA : 25.29 25.55 1.08 1.70 96 ALA : 27.26 27.51 0.99 1.55 97 GLY : 29.34 29.60 0.98 1.22 98 MET : 32.07 32.73 1.04 3.03 99 GLY : 34.75 35.04 0.99 1.22 100 SER : 37.25 37.50 0.90 1.68 101 TYR : 39.85 41.09 0.97 2.94 102 VAL : 41.89 42.52 0.00 0.00