Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.87 4 4.6 0.36 0 2.2 0.09 0 16.8 3.90 2 0.90 2 5.6 0.28 0 2.7 0.13 0 20.5 2.47 3 0.99 3 4.6 0.41 0 2.5 0.12 0 16.1 2.46 4 1.05 3 5.1 0.45 0 2.9 0.12 0 12.4 2.05 5 1.06 3 5.0 0.37 0 2.8 0.14 0 18.7 2.82 6 1.11 3 4.7 0.27 1 3.5 0.25 0 17.2 3.54 7 1.11 3 5.6 0.29 0 2.8 0.13 1 33.1 5.43 8 1.11 6 6.2 0.22 0 3.2 0.14 0 16.7 2.96 9 1.24 4 5.1 0.59 0 2.8 0.15 0 18.6 2.47 10 1.25 4 5.7 0.32 0 3.4 0.16 0 32.9 4.07 11 1.26 4 6.0 0.34 0 3.0 0.15 0 26.4 2.71 12 1.32 4 6.4 0.34 0 2.7 0.15 0 39.5 4.34 13 1.34 4 5.8 0.58 0 2.7 0.11 0 25.6 3.64 14 1.35 4 5.9 0.42 0 3.1 0.18 0 29.1 3.92 15 1.43 4 6.0 0.68 0 2.3 0.12 0 19.4 2.48 16 1.45 7 6.5 0.36 0 3.3 0.15 0 32.6 4.03 17 1.45 4 5.2 0.38 1 4.0 0.26 0 18.2 2.29 18 1.48 6 6.9 0.32 0 3.3 0.15 0 30.6 3.94 19 1.48 2 5.4 0.53 1 4.0 0.29 0 14.8 3.16 20 1.48 8 5.9 0.38 0 3.1 0.14 2 38.8 5.30 Ave 1.24 4 5.6 0.40 0 3.0 0.16 0 23.9 3.40 +/- 0.20 2 0.6 0.12 0 0.5 0.05 0 8.2 0.95 Min 0.87 2 4.6 0.22 0 2.2 0.09 0 12.4 2.05 Max 1.48 8 6.9 0.68 1 4.0 0.29 2 39.5 5.43 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 5 0.10 0.21 + * ++ + Upper HN ASP- 36 - HB2 ASP- 36 3.05 1 0.03 0.38 * Upper HB2 LEU 54 - HN ALA 55 3.83 1 0.06 0.29 * Upper HN ASP- 36 - HB3 ASP- 36 3.05 2 0.04 0.36 + * Upper HN ASN 38 - HB3 ASN 38 3.27 1 0.03 0.25 * Upper HB2 TYR 87 - HN SER 88 3.52 1 0.02 0.23 * Upper HB VAL 84 - HN GLU- 85 3.64 4 0.10 0.34 + + + * Upper HA SER 63 - HB3 LEU 66 3.79 1 0.03 0.22 * Upper HA SER 63 - HB2 LEU 66 3.79 1 0.04 0.23 * Upper HB2 HIS 75 - HN LYS+ 76 3.86 9 0.19 0.28 * +++ + +++ + Upper HB3 ARG+ 52 - HN CYS 53 3.58 1 0.06 0.25 * Upper HN VAL 84 - HB VAL 84 3.52 3 0.11 0.32 + * + Upper HA ALA 39 - HN GLU- 40 2.65 1 0.06 0.68 * Upper HN GLU- 85 - HB3 GLU- 85 3.64 1 0.02 0.26 * Upper HN GLU- 40 - HB3 GLU- 40 3.14 3 0.10 0.42 + + * Upper HG LEU 66 - HN LYS+ 67 4.69 6 0.09 0.32 + ++ + * + Upper HA LYS+ 67 - QE PHE 70 4.83 1 0.04 0.21 * Upper HA ASN 38 - HN ALA 39 3.42 2 0.04 0.22 + * Upper HA SER 88 - HN GLN 89 3.05 3 0.09 0.59 + * + Upper HN GLU- 40 - HA GLU- 40 2.62 4 0.06 0.23 + + * + Upper HN ALA 39 - HN GLU- 40 3.39 1 0.03 0.31 * Upper HN ASN 38 - HB2 ASN 38 3.27 3 0.06 0.26 + * + Upper HA LEU 50 - HN HIS 51 3.27 3 0.13 0.28 ++* Upper HN VAL 84 - HN GLU- 85 3.89 4 0.14 0.41 *+ + + Upper HN ARG+ 52 - HB3 ARG+ 52 3.64 1 0.05 0.21 * Upper HA PHE 60 - HN ASP- 62 4.32 3 0.11 0.26 + * + Upper HA VAL 84 - HN GLU- 85 2.83 5 0.09 0.37 + * ++ + Upper HA TYR 87 - HN SER 88 2.99 1 0.03 0.53 * Upper HN SER 88 - HN GLN 89 3.98 2 0.07 0.31 * + Upper HN ASP- 62 - HB3 ASN 65 3.76 1 0.06 0.22 * Upper HN GLU- 40 - HB2 GLU- 40 3.14 1 0.04 0.38 * Upper HG LEU 54 - HN LEU 82 3.52 1 0.09 0.22 * Upper HG LEU 79 - HN LYS+ 80 4.82 1 0.06 0.29 * Upper HB3 CYS 53 - HZ PHE 70 3.33 2 0.10 0.22 + * Upper QB LEU 66 - HZ PHE 70 4.98 2 0.13 0.31 + * VdW O ALA 39 - C GLU- 40 2.60 2 0.05 0.29 + * VdW HN LEU 50 - HG LEU 50 1.95 1 0.01 0.26 * Angle PSI ARG+ 58 142.00 170.00 1 3.00 5.03 * Angle PHI TYR 59 206.00 254.00 1 2.15 5.30 * Angle PSI PHE 70 329.00 5.00 1 2.15 5.43 * 35 violated distance constraints. 2 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.79 +/- 0.24 A (0.48..1.40 A) Average heavy atom RMSD to mean : 1.40 +/- 0.21 A (1.09..1.87 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 1.17 0.89 0.76 0.86 0.85 0.55 1.48 0.94 0.87 0.73 0.89 1.10 1.29 1.71 1.61 1.08 1.23 1.05 0.84 0.68 2 2.06 1.04 1.14 1.19 1.03 1.11 1.30 0.99 0.88 1.15 1.12 0.88 1.18 1.33 1.78 1.09 1.38 0.85 0.92 0.77 3 1.64 1.97 0.67 0.77 0.81 0.96 1.37 1.21 0.78 1.00 0.94 1.00 1.19 1.26 1.63 0.79 1.15 1.05 1.07 0.62 4 1.32 1.94 1.59 0.82 0.76 0.81 1.37 1.21 0.74 0.91 0.90 0.94 0.85 1.41 1.54 0.88 1.05 1.12 1.03 0.57 5 1.64 2.17 1.72 1.65 1.06 0.95 1.42 1.25 0.86 0.92 0.52 1.20 1.29 1.57 1.44 1.07 0.94 1.21 1.04 0.70 6 1.64 2.06 1.67 1.52 2.04 0.90 1.15 0.90 0.75 1.11 1.13 0.75 1.07 1.29 1.76 0.80 1.39 0.80 0.93 0.60 7 1.62 1.84 2.06 1.88 1.87 1.99 1.51 0.95 0.87 0.53 0.81 1.09 1.26 1.68 1.60 1.12 1.17 1.05 0.74 0.66 8 1.95 2.31 2.08 1.99 2.15 2.09 2.19 1.35 1.20 1.46 1.47 1.02 1.37 1.35 1.82 1.44 1.57 1.25 1.03 1.06 9 1.85 1.81 1.82 1.88 2.11 1.49 2.06 2.26 0.92 1.14 1.25 1.03 1.38 1.56 1.94 1.29 1.65 0.56 0.83 0.86 10 1.75 2.05 1.58 1.65 1.83 1.41 1.93 2.16 1.67 0.96 0.90 0.64 0.81 1.35 1.64 0.83 1.19 0.93 0.81 0.48 11 1.59 2.07 2.01 1.74 1.71 2.07 1.35 2.06 2.14 2.02 0.74 1.09 1.28 1.76 1.46 1.19 1.01 1.20 0.68 0.71 12 1.88 1.92 2.12 1.98 1.55 2.27 1.51 2.34 2.35 2.07 1.64 1.23 1.28 1.68 1.23 1.09 0.72 1.22 0.88 0.67 13 2.00 2.21 1.87 1.78 2.07 1.54 2.24 2.08 1.82 1.47 2.12 2.37 0.82 1.35 1.85 0.98 1.44 0.97 0.83 0.69 14 2.25 1.98 2.10 1.84 2.31 1.89 2.18 2.31 2.15 1.85 2.34 2.22 1.86 1.54 1.81 1.15 1.35 1.36 1.21 0.91 15 2.42 2.39 2.12 2.11 2.48 2.03 2.59 2.46 2.25 2.01 2.63 2.63 2.13 2.38 2.28 1.61 1.90 1.39 1.55 1.30 16 2.30 2.56 2.44 2.29 2.07 2.54 2.07 2.39 2.79 2.43 1.95 1.89 2.71 2.64 3.03 1.42 0.77 1.84 1.58 1.39 17 1.88 2.04 1.51 1.62 1.96 1.45 2.09 2.29 1.88 1.60 2.13 2.16 1.75 2.05 2.29 2.39 1.11 1.10 1.16 0.75 18 1.88 2.25 1.98 1.88 1.81 2.30 2.02 2.14 2.54 2.13 1.85 1.73 2.40 2.42 2.68 1.62 2.02 1.55 1.20 0.95 19 2.00 1.67 1.85 1.97 2.33 1.52 2.03 2.34 1.37 1.83 2.31 2.21 1.83 1.94 2.12 2.82 1.84 2.59 0.88 0.78 20 1.76 1.64 2.03 1.96 2.14 2.05 1.38 1.92 1.90 1.96 1.75 1.81 2.23 2.15 2.62 2.34 2.21 2.09 1.84 0.60 mean 1.17 1.43 1.22 1.09 1.33 1.20 1.29 1.60 1.39 1.17 1.33 1.42 1.41 1.56 1.87 1.87 1.31 1.54 1.41 1.35 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.05 +/- 0.31 A (0.55..1.71 A) (heavy): 1.86 +/- 0.27 A (1.32..2.42 A) Structure 2 (bb ): 1.13 +/- 0.22 A (0.85..1.78 A) (heavy): 2.05 +/- 0.23 A (1.64..2.56 A) Structure 3 (bb ): 1.03 +/- 0.24 A (0.67..1.63 A) (heavy): 1.90 +/- 0.24 A (1.51..2.44 A) Structure 4 (bb ): 1.00 +/- 0.25 A (0.67..1.54 A) (heavy): 1.82 +/- 0.23 A (1.32..2.29 A) Structure 5 (bb ): 1.07 +/- 0.26 A (0.52..1.57 A) (heavy): 1.98 +/- 0.26 A (1.55..2.48 A) Structure 6 (bb ): 1.01 +/- 0.26 A (0.75..1.76 A) (heavy): 1.87 +/- 0.33 A (1.41..2.54 A) Structure 7 (bb ): 1.03 +/- 0.31 A (0.53..1.68 A) (heavy): 1.94 +/- 0.31 A (1.35..2.59 A) Structure 8 (bb ): 1.36 +/- 0.19 A (1.02..1.82 A) (heavy): 2.18 +/- 0.15 A (1.92..2.46 A) Structure 9 (bb ): 1.18 +/- 0.32 A (0.56..1.94 A) (heavy): 2.01 +/- 0.35 A (1.37..2.79 A) Structure 10 (bb ): 0.94 +/- 0.24 A (0.64..1.64 A) (heavy): 1.86 +/- 0.26 A (1.41..2.43 A) Structure 11 (bb ): 1.07 +/- 0.30 A (0.53..1.76 A) (heavy): 1.97 +/- 0.30 A (1.35..2.63 A) Structure 12 (bb ): 1.05 +/- 0.28 A (0.52..1.68 A) (heavy): 2.04 +/- 0.31 A (1.51..2.63 A) Structure 13 (bb ): 1.06 +/- 0.27 A (0.64..1.85 A) (heavy): 2.03 +/- 0.31 A (1.47..2.71 A) Structure 14 (bb ): 1.24 +/- 0.24 A (0.81..1.81 A) (heavy): 2.15 +/- 0.22 A (1.84..2.64 A) Structure 15 (bb ): 1.56 +/- 0.25 A (1.26..2.28 A) (heavy): 2.39 +/- 0.27 A (2.01..3.03 A) Structure 16 (bb ): 1.63 +/- 0.31 A (0.77..2.28 A) (heavy): 2.38 +/- 0.35 A (1.62..3.03 A) Structure 17 (bb ): 1.12 +/- 0.22 A (0.79..1.61 A) (heavy): 1.96 +/- 0.27 A (1.45..2.39 A) Structure 18 (bb ): 1.25 +/- 0.30 A (0.72..1.90 A) (heavy): 2.12 +/- 0.30 A (1.62..2.68 A) Structure 19 (bb ): 1.13 +/- 0.29 A (0.56..1.84 A) (heavy): 2.02 +/- 0.36 A (1.37..2.82 A) Structure 20 (bb ): 1.01 +/- 0.25 A (0.68..1.58 A) (heavy): 1.99 +/- 0.28 A (1.38..2.62 A) Mean structure (bb ): 0.79 +/- 0.24 A (0.48..1.39 A) (heavy): 1.40 +/- 0.21 A (1.09..1.87 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.90 2.81 0.00 0.00 37 PRO : 2.73 2.66 0.28 0.47 38 ASN : 3.51 4.51 0.49 1.59 39 ALA : 2.90 3.07 0.53 0.84 40 GLU- : 1.80 3.00 0.55 2.11 41 PHE : 1.11 2.53 0.43 2.40 42 ASP- : 1.06 1.61 0.22 0.79 43 PRO : 1.50 1.78 0.20 0.36 44 ASP- : 1.34 1.82 0.15 0.72 45 LEU : 0.82 1.60 0.16 1.12 46 PRO : 0.72 0.82 0.11 0.18 47 GLY : 1.18 1.26 0.12 0.17 48 GLY : 1.00 1.07 0.16 0.24 49 GLY : 0.91 1.10 0.21 0.49 50 LEU : 0.85 1.38 0.19 1.10 51 HIS : 0.46 0.64 0.13 0.29 52 ARG+ : 0.36 1.59 0.08 1.34 53 CYS : 0.35 0.70 0.03 0.54 54 LEU : 0.51 0.72 0.04 0.43 55 ALA : 0.59 0.66 0.07 0.16 56 CYS : 0.55 0.74 0.06 0.20 57 ALA : 0.52 0.58 0.05 0.09 58 ARG+ : 0.44 1.43 0.04 1.37 59 TYR : 0.43 2.16 0.07 2.06 60 PHE : 0.43 0.88 0.08 0.78 61 ILE : 0.57 1.17 0.05 1.00 62 ASP- : 0.54 1.26 0.10 0.98 63 SER : 0.52 0.55 0.11 0.13 64 THR : 0.55 0.69 0.03 0.12 65 ASN : 0.54 0.89 0.04 0.35 66 LEU : 0.45 0.84 0.04 1.06 67 LYS+ : 0.43 1.39 0.03 1.18 68 THR : 0.46 0.61 0.03 0.10 69 HIS : 0.34 0.40 0.03 0.26 70 PHE : 0.29 0.80 0.03 0.72 71 ARG+ : 0.36 1.17 0.02 1.00 72 SER : 0.43 0.47 0.04 0.07 73 LYS+ : 0.55 1.28 0.03 1.08 74 ASP- : 0.53 0.84 0.03 0.49 75 HIS : 0.38 0.44 0.02 0.23 76 LYS+ : 0.39 0.89 0.04 0.78 77 LYS+ : 0.41 0.92 0.04 0.78 78 ARG+ : 0.50 1.52 0.05 1.37 79 LEU : 0.54 0.91 0.04 0.64 80 LYS+ : 0.71 1.53 0.04 1.26 81 GLN : 0.73 1.59 0.05 1.33 82 LEU : 0.91 1.48 0.11 0.85 83 SER : 1.36 1.85 0.45 1.15 84 VAL : 2.37 3.04 0.79 2.27 85 GLU- : 3.69 5.19 0.74 2.44 86 PRO : 4.27 4.72 0.67 1.36 87 TYR : 3.69 4.89 0.48 2.78 88 SER : 3.19 3.50 0.69 1.37 89 GLN : 3.14 3.71 0.42 1.48 90 GLU- : 4.35 5.20 0.51 1.61 91 GLU- : 4.63 5.04 0.40 1.34 92 ALA : 4.78 4.91 0.51 0.86 93 GLU- : 5.60 5.95 0.64 1.77 94 ARG+ : 7.10 8.53 0.65 2.44 95 ALA : 7.49 7.66 0.65 0.88 96 ALA : 7.32 7.54 0.70 0.94 97 GLY : 7.84 7.98 0.85 1.17 98 MET : 8.11 9.00 0.75 1.83 99 GLY : 7.49 7.52 1.00 1.32 100 SER : 7.05 7.22 0.74 1.36 101 TYR : 7.15 8.55 0.60 2.72 102 VAL : 7.97 8.08 0.00 0.00