Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.13 1 2.8 0.20 0 0.3 0.09 0 0.9 0.15 0 2.6 0.58 2 1.15 1 2.9 0.20 0 0.3 0.09 0 1.2 0.12 0 5.2 1.27 3 1.20 0 3.1 0.19 0 0.3 0.09 0 1.0 0.12 0 6.6 1.45 4 1.20 0 2.9 0.19 0 0.3 0.09 0 1.2 0.11 0 8.3 1.74 5 1.22 1 3.2 0.30 0 0.3 0.09 0 1.3 0.14 0 4.2 1.59 6 1.27 1 3.4 0.25 0 0.3 0.09 0 1.3 0.13 0 5.1 2.57 7 1.34 1 3.3 0.23 0 0.3 0.09 0 1.4 0.20 0 7.2 1.95 8 1.37 2 3.3 0.25 0 0.3 0.09 0 1.4 0.17 0 5.5 2.26 9 1.37 2 3.2 0.24 0 0.3 0.09 1 1.7 0.23 0 7.0 1.25 10 1.37 1 3.5 0.37 0 0.3 0.09 0 1.0 0.17 0 3.2 0.94 11 1.37 2 3.6 0.31 0 0.3 0.09 0 1.3 0.12 0 6.7 1.87 12 1.37 0 3.4 0.20 0 0.3 0.08 1 1.3 0.22 0 4.2 2.10 13 1.40 1 3.5 0.23 0 0.3 0.09 0 2.1 0.15 0 6.8 1.00 14 1.41 1 4.0 0.36 0 0.3 0.09 0 1.0 0.13 0 4.4 1.11 15 1.41 2 4.2 0.22 0 0.3 0.09 0 1.5 0.11 0 15.4 3.65 16 1.47 2 4.2 0.25 0 0.3 0.09 0 1.9 0.13 0 5.7 1.12 17 1.52 3 4.6 0.22 0 0.3 0.09 0 1.6 0.13 0 11.6 3.44 18 1.53 5 4.2 0.36 0 0.3 0.09 0 1.2 0.13 0 3.3 0.89 19 1.53 2 3.9 0.26 0 0.3 0.09 0 2.1 0.17 0 15.7 2.06 20 1.54 4 4.4 0.24 0 0.3 0.09 0 1.7 0.13 0 2.2 0.58 Ave 1.36 2 3.6 0.25 0 0.3 0.09 0 1.4 0.15 0 6.6 1.67 +/- 0.12 1 0.5 0.06 0 0.0 0.00 0 0.3 0.03 0 3.7 0.82 Min 1.13 0 2.8 0.19 0 0.3 0.08 0 0.9 0.11 0 2.2 0.58 Max 1.54 5 4.6 0.37 0 0.3 0.09 1 2.1 0.23 0 15.7 3.65 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 LYS+ 73 - HB3 LYS+ 73 2.68 1 0.05 0.20 * Upper HB3 LEU 54 - HN ALA 55 3.70 3 0.04 0.24 ++ * Upper HA LEU 50 - HN HIS 51 3.39 1 0.06 0.25 * Upper HN ASN 65 - HB3 ASN 65 3.33 1 0.02 0.21 * Upper HA LYS+ 73 - HB2 LYS+ 73 2.68 1 0.06 0.20 * Upper HN ASP- 36 - HB2 ASP- 36 3.17 1 0.04 0.22 * Upper HN GLU- 40 - HB3 GLU- 40 3.48 2 0.02 0.24 * + Upper HA ARG+ 52 - HN PHE 60 3.92 1 0.02 0.23 * Upper HN ASN 38 - HB3 ASN 38 3.21 2 0.08 0.31 * + Upper HA ALA 96 - HN GLY 97 3.42 1 0.05 0.22 * Upper HN ILE 61 - HB ILE 61 3.24 4 0.05 0.30 * + + + Upper HB2 HIS 75 - HN LYS+ 76 3.73 6 0.19 0.25 ++ * + ++ Upper HN TYR 59 - HB3 TYR 59 3.30 1 0.08 0.24 * Upper HA GLU- 40 - HN PHE 41 2.83 3 0.06 0.37 * + + Upper HN GLU- 40 - HB2 GLU- 40 3.48 1 0.03 0.24 * Upper HN ASP- 36 - HB3 ASP- 36 3.17 1 0.07 0.24 * Upper HG LEU 66 - HN LYS+ 67 4.48 1 0.06 0.22 * Upper QG LYS+ 77 - HN LEU 79 4.74 1 0.04 0.26 * VdW HN ASP- 36 - CG ASP- 36 2.35 1 0.07 0.23 * VdW HN ASN 38 - CG ASN 38 2.35 1 0.02 0.22 * 18 violated distance constraints. 2 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.32 +/- 0.08 A (0.21..0.53 A) Average heavy atom RMSD to mean : 1.02 +/- 0.17 A (0.76..1.29 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 0.36 0.56 0.68 0.59 0.69 0.45 0.60 0.49 0.45 0.29 0.47 0.27 0.46 0.60 0.49 0.85 0.56 0.34 0.58 0.40 2 1.11 0.48 0.42 0.46 0.55 0.48 0.48 0.36 0.48 0.41 0.37 0.29 0.43 0.53 0.24 0.61 0.43 0.41 0.43 0.27 3 1.59 1.68 0.44 0.38 0.35 0.38 0.43 0.37 0.31 0.51 0.40 0.50 0.33 0.34 0.53 0.59 0.36 0.60 0.40 0.28 4 1.63 1.27 1.80 0.41 0.42 0.50 0.41 0.34 0.53 0.64 0.45 0.57 0.40 0.47 0.44 0.36 0.38 0.66 0.46 0.33 5 1.47 1.17 1.68 1.20 0.38 0.41 0.24 0.37 0.44 0.56 0.41 0.52 0.34 0.46 0.45 0.61 0.20 0.67 0.47 0.29 6 1.85 1.59 1.61 1.64 1.64 0.52 0.41 0.47 0.49 0.66 0.50 0.62 0.44 0.49 0.53 0.45 0.36 0.74 0.48 0.37 7 1.43 1.41 1.50 1.39 1.35 1.82 0.36 0.34 0.33 0.42 0.40 0.44 0.19 0.40 0.56 0.72 0.42 0.47 0.52 0.29 8 1.61 1.23 1.78 1.05 1.18 1.53 1.41 0.38 0.46 0.59 0.43 0.57 0.31 0.49 0.44 0.61 0.27 0.61 0.52 0.31 9 1.53 1.22 1.95 0.93 1.27 1.74 1.37 1.18 0.30 0.48 0.38 0.45 0.27 0.40 0.42 0.56 0.29 0.49 0.43 0.21 10 1.27 1.10 1.61 1.36 1.37 1.63 1.29 1.16 1.27 0.43 0.43 0.49 0.32 0.42 0.52 0.67 0.36 0.48 0.46 0.29 11 1.42 1.17 1.76 1.34 1.37 1.67 1.35 1.24 1.20 1.19 0.38 0.32 0.44 0.57 0.54 0.79 0.55 0.43 0.48 0.37 12 1.35 1.01 1.64 1.03 1.12 1.56 1.25 1.15 1.23 1.19 1.24 0.34 0.34 0.46 0.45 0.64 0.41 0.52 0.22 0.25 13 1.47 1.45 1.89 1.73 1.55 1.94 1.69 1.73 1.62 1.62 1.53 1.48 0.44 0.55 0.45 0.75 0.54 0.43 0.43 0.34 14 1.60 1.44 1.76 1.52 1.51 1.77 1.37 1.59 1.43 1.46 1.59 1.42 1.86 0.30 0.50 0.63 0.34 0.52 0.45 0.21 15 1.65 1.61 1.40 1.73 1.72 1.53 1.55 1.78 1.81 1.61 1.81 1.60 1.94 1.48 0.65 0.67 0.45 0.64 0.52 0.36 16 1.43 1.22 1.76 1.07 1.18 1.71 1.59 1.15 1.21 1.29 1.32 1.26 1.60 1.71 1.87 0.56 0.41 0.48 0.47 0.34 17 1.54 1.42 1.75 1.70 1.73 1.63 1.61 1.62 1.70 1.51 1.58 1.58 1.73 1.57 1.77 1.70 0.55 0.82 0.57 0.53 18 1.58 1.41 1.68 1.25 1.24 1.61 1.21 1.25 1.22 1.26 1.20 1.27 1.76 1.57 1.68 1.35 1.60 0.62 0.45 0.26 19 1.15 1.35 1.71 1.67 1.69 2.03 1.53 1.64 1.61 1.51 1.48 1.51 1.66 1.68 1.84 1.69 1.62 1.76 0.61 0.44 20 1.55 1.16 1.61 1.23 1.06 1.57 1.45 1.22 1.39 1.33 1.29 0.94 1.48 1.64 1.76 1.27 1.62 1.41 1.56 0.33 mean 1.02 0.77 1.29 0.92 0.90 1.28 0.97 0.91 0.94 0.86 0.92 0.76 1.26 1.14 1.29 0.97 1.21 0.96 1.20 0.90 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.51 +/- 0.14 A (0.27..0.85 A) (heavy): 1.49 +/- 0.18 A (1.11..1.85 A) Structure 2 (bb ): 0.43 +/- 0.09 A (0.24..0.61 A) (heavy): 1.32 +/- 0.19 A (1.01..1.68 A) Structure 3 (bb ): 0.44 +/- 0.09 A (0.31..0.60 A) (heavy): 1.69 +/- 0.13 A (1.40..1.95 A) Structure 4 (bb ): 0.47 +/- 0.10 A (0.34..0.68 A) (heavy): 1.40 +/- 0.28 A (0.93..1.80 A) Structure 5 (bb ): 0.44 +/- 0.12 A (0.20..0.67 A) (heavy): 1.40 +/- 0.23 A (1.06..1.73 A) Structure 6 (bb ): 0.50 +/- 0.11 A (0.35..0.74 A) (heavy): 1.69 +/- 0.14 A (1.53..2.03 A) Structure 7 (bb ): 0.44 +/- 0.11 A (0.19..0.72 A) (heavy): 1.45 +/- 0.15 A (1.21..1.82 A) Structure 8 (bb ): 0.45 +/- 0.11 A (0.24..0.61 A) (heavy): 1.39 +/- 0.25 A (1.05..1.78 A) Structure 9 (bb ): 0.40 +/- 0.08 A (0.27..0.56 A) (heavy): 1.42 +/- 0.26 A (0.93..1.95 A) Structure 10 (bb ): 0.44 +/- 0.09 A (0.30..0.67 A) (heavy): 1.37 +/- 0.17 A (1.10..1.63 A) Structure 11 (bb ): 0.50 +/- 0.12 A (0.29..0.79 A) (heavy): 1.41 +/- 0.20 A (1.17..1.81 A) Structure 12 (bb ): 0.42 +/- 0.09 A (0.22..0.64 A) (heavy): 1.31 +/- 0.21 A (0.94..1.64 A) Structure 13 (bb ): 0.47 +/- 0.12 A (0.27..0.75 A) (heavy): 1.67 +/- 0.16 A (1.45..1.94 A) Structure 14 (bb ): 0.39 +/- 0.10 A (0.19..0.63 A) (heavy): 1.58 +/- 0.13 A (1.37..1.86 A) Structure 15 (bb ): 0.50 +/- 0.10 A (0.30..0.67 A) (heavy): 1.69 +/- 0.14 A (1.40..1.94 A) Structure 16 (bb ): 0.48 +/- 0.08 A (0.24..0.65 A) (heavy): 1.44 +/- 0.25 A (1.07..1.87 A) Structure 17 (bb ): 0.63 +/- 0.12 A (0.36..0.85 A) (heavy): 1.63 +/- 0.09 A (1.42..1.77 A) Structure 18 (bb ): 0.42 +/- 0.11 A (0.20..0.62 A) (heavy): 1.44 +/- 0.20 A (1.20..1.76 A) Structure 19 (bb ): 0.55 +/- 0.12 A (0.34..0.82 A) (heavy): 1.62 +/- 0.19 A (1.15..2.03 A) Structure 20 (bb ): 0.47 +/- 0.08 A (0.22..0.61 A) (heavy): 1.40 +/- 0.22 A (0.94..1.76 A) Mean structure (bb ): 0.32 +/- 0.08 A (0.21..0.53 A) (heavy): 1.02 +/- 0.17 A (0.76..1.29 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 8.97 8.95 0.00 0.00 37 PRO : 7.21 7.52 1.01 1.71 38 ASN : 5.76 6.37 1.32 2.82 39 ALA : 4.29 4.48 0.84 1.40 40 GLU- : 2.60 3.70 0.85 2.99 41 PHE : 1.88 2.14 0.27 1.12 42 ASP- : 1.50 1.78 0.13 0.61 43 PRO : 1.70 1.87 0.08 0.16 44 ASP- : 1.52 1.93 0.07 0.77 45 LEU : 1.04 1.37 0.05 0.71 46 PRO : 0.87 0.89 0.12 0.24 47 GLY : 0.95 1.00 0.13 0.25 48 GLY : 0.83 0.84 0.12 0.24 49 GLY : 0.65 0.73 0.12 0.26 50 LEU : 0.65 0.96 0.12 0.47 51 HIS : 0.69 0.92 0.34 1.00 52 ARG+ : 0.35 1.42 0.37 1.39 53 CYS- : 0.22 0.25 0.09 0.16 54 LEU : 0.25 0.92 0.04 0.93 55 ALA : 0.30 0.32 0.02 0.03 56 CYSZ : 0.21 0.24 0.05 0.12 57 ALA : 0.20 0.23 0.05 0.08 58 ARG+ : 0.21 1.38 0.04 1.38 59 TYR : 0.31 1.42 0.07 1.29 60 PHE : 0.31 0.83 0.09 0.76 61 ILE : 0.34 0.79 0.05 0.69 62 ASP- : 0.30 1.16 0.08 1.09 63 SER : 0.27 0.35 0.05 0.15 64 THR : 0.24 0.37 0.02 0.14 65 ASN : 0.25 0.47 0.05 0.33 66 LEU : 0.22 0.58 0.04 0.62 67 LYS+ : 0.23 1.25 0.02 1.15 68 THR : 0.23 0.27 0.02 0.06 69 HIS : 0.21 0.21 0.02 0.12 70 PHE : 0.21 0.73 0.02 0.69 71 ARG+ : 0.30 1.67 0.04 1.67 72 SER : 0.20 0.36 0.04 0.23 73 LYS+ : 0.20 1.47 0.02 1.42 74 ASP- : 0.22 0.95 0.02 0.87 75 HIS : 0.15 0.17 0.01 0.07 76 LYS+ : 0.24 0.72 0.01 0.72 77 LYS+ : 0.32 1.29 0.03 1.14 78 ARG+ : 0.33 1.31 0.04 1.27 79 LEU : 0.39 0.67 0.04 0.54 80 LYS+ : 0.70 1.63 0.04 1.32 81 GLN : 0.85 1.37 0.04 0.93 82 LEU : 0.90 1.24 0.14 0.84 83 SER : 1.35 1.96 0.85 1.89 84 VAL : 3.09 3.91 1.04 2.14 85 GLU- : 4.82 6.11 1.01 2.67 86 PRO : 6.65 6.88 0.99 1.70 87 TYR : 8.94 9.78 0.94 4.08 88 SER : 11.60 11.91 1.01 1.81 89 GLN : 14.03 15.57 1.35 3.71 90 GLU- : 14.57 15.21 1.32 3.28 91 GLU- : 14.60 14.39 1.26 3.60 92 ALA : 15.77 15.82 1.28 1.84 93 GLU- : 18.02 18.63 1.21 3.34 94 ARG+ : 19.81 20.87 1.15 4.42 95 ALA : 21.86 22.05 1.21 1.85 96 ALA : 23.94 24.16 1.21 1.81 97 GLY : 26.01 26.22 1.01 1.23 98 MET : 28.68 29.31 0.97 3.08 99 GLY : 31.30 31.49 0.99 1.28 100 SER : 33.72 33.96 0.86 1.57 101 TYR : 36.22 37.28 0.96 3.79 102 VAL : 38.72 39.32 0.00 0.00