Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 0.78 3 5.6 0.38 0 0.0 0.00 0 1.2 0.07 0 8.3 2.36 2 0.79 3 5.5 0.38 0 0.0 0.00 0 1.1 0.12 0 8.7 2.17 3 0.81 2 5.3 0.39 0 0.0 0.00 0 1.5 0.11 0 8.0 2.10 4 0.88 2 5.9 0.40 0 0.0 0.00 0 1.3 0.10 0 10.5 2.24 5 0.88 3 5.9 0.39 0 0.0 0.00 0 1.3 0.08 0 9.4 2.19 6 0.89 2 5.8 0.37 0 0.0 0.00 0 1.9 0.09 0 9.8 2.03 7 0.95 4 5.7 0.39 0 0.0 0.00 0 1.5 0.14 0 9.6 2.02 8 0.98 4 5.5 0.37 0 0.0 0.00 0 2.0 0.16 0 12.1 2.36 9 0.98 4 6.2 0.39 0 0.0 0.00 0 1.2 0.09 0 7.7 2.49 10 0.99 3 6.1 0.37 0 0.0 0.00 0 1.6 0.11 0 10.1 2.14 11 1.01 6 5.8 0.38 0 0.0 0.00 0 1.4 0.08 0 8.4 2.19 12 1.01 3 5.9 0.43 0 0.0 0.00 0 1.8 0.10 0 12.1 2.05 13 1.03 4 5.6 0.48 0 0.0 0.00 0 1.3 0.08 1 11.5 5.18 14 1.04 4 6.4 0.37 0 0.0 0.00 0 1.8 0.09 0 10.4 2.07 15 1.04 4 5.7 0.37 0 0.0 0.00 0 2.3 0.13 0 10.2 2.39 16 1.06 5 6.1 0.39 0 0.0 0.00 0 1.3 0.13 0 9.8 2.14 17 1.13 2 6.1 0.41 0 0.0 0.00 1 2.0 0.23 0 10.1 2.13 18 1.13 4 6.7 0.37 0 0.0 0.00 0 1.4 0.08 0 11.5 2.75 19 1.20 3 6.3 0.36 0 0.0 0.00 1 2.3 0.23 0 9.2 2.74 20 1.22 4 6.5 0.40 0 0.0 0.00 1 1.8 0.29 0 13.0 3.10 Ave 0.99 3 5.9 0.39 0 0.0 0.00 0 1.6 0.13 0 10.0 2.44 +/- 0.12 1 0.4 0.03 0 0.0 0.00 0 0.4 0.06 0 1.4 0.69 Min 0.78 2 5.3 0.36 0 0.0 0.00 0 1.1 0.07 0 7.7 2.02 Max 1.22 6 6.7 0.48 0 0.0 0.00 1 2.3 0.29 1 13.0 5.18 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 2.59 5 0.16 0.37 + + + + * Upper HA THR 64 - HB THR 64 2.80 3 0.18 0.26 + * + Upper HB2 LEU 66 - HN LYS+ 67 3.89 13 0.21 0.25 ++ +++ ++ +++ +*+ Upper HN ASN 38 - HB2 ASN 38 3.21 2 0.03 0.31 +* Upper HA1 GLY 48 - HN LEU 50 3.89 4 0.18 0.26 + + * + Upper HA LEU 50 - HN HIS 51 3.33 3 0.10 0.27 * + + Upper HN VAL 84 - HB VAL 84 3.27 1 0.01 0.22 * Upper HA LYS+ 73 - HB2 LYS+ 73 2.59 2 0.05 0.22 * + Upper HN ARG+ 52 - HB3 ARG+ 52 3.67 3 0.09 0.24 *+ + Upper HN LEU 54 - HG LEU 54 4.07 1 0.08 0.48 * Upper HG LEU 54 - HN ALA 55 4.66 5 0.16 0.27 + + * + + Upper HN ASP- 36 - HB3 ASP- 36 3.08 2 0.05 0.33 * + Upper HN ILE 61 - HB ILE 61 3.48 1 0.08 0.20 * Upper HB2 HIS 75 - HN LYS+ 76 3.61 3 0.19 0.21 * + + Upper HN LEU 66 - HG LEU 66 4.07 20 0.39 0.43 +++++++++++*++++++++ Upper HA ASP- 36 - QG PRO 37 5.02 1 0.02 0.30 * VdW HN ASP- 36 - CG ASP- 36 2.35 2 0.03 0.23 + * VdW O LEU 50 - C HIS 51 2.60 1 0.01 0.29 * Angle PHI ALA 55 283.00 303.00 1 1.91 5.18 * 16 violated distance constraints. 2 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 50..78: Average backbone RMSD to mean : 0.32 +/- 0.12 A (0.20..0.77 A) Average heavy atom RMSD to mean : 0.92 +/- 0.15 A (0.74..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 0.34 0.35 0.44 0.31 0.53 0.21 0.48 0.41 0.66 0.68 0.50 0.29 0.68 0.76 0.34 0.21 0.61 0.52 0.98 0.39 2 1.43 0.13 0.22 0.23 0.42 0.25 0.47 0.18 0.51 0.53 0.43 0.13 0.49 0.60 0.15 0.24 0.49 0.59 0.82 0.24 3 1.15 1.01 0.25 0.22 0.39 0.25 0.46 0.18 0.52 0.52 0.40 0.10 0.47 0.58 0.11 0.26 0.47 0.58 0.84 0.23 4 1.71 1.52 1.46 0.32 0.49 0.38 0.57 0.26 0.58 0.58 0.52 0.28 0.55 0.65 0.24 0.31 0.55 0.68 0.83 0.34 5 1.31 1.08 1.19 1.54 0.40 0.18 0.43 0.26 0.53 0.56 0.38 0.21 0.50 0.63 0.20 0.19 0.48 0.54 0.88 0.25 6 1.45 1.13 1.15 1.39 1.33 0.43 0.29 0.42 0.38 0.38 0.17 0.41 0.30 0.40 0.39 0.47 0.30 0.41 0.91 0.26 7 0.91 1.25 1.04 1.60 1.22 1.41 0.42 0.28 0.55 0.57 0.39 0.18 0.55 0.64 0.22 0.19 0.51 0.49 0.87 0.26 8 1.23 1.35 1.21 1.66 1.30 1.50 1.06 0.48 0.31 0.34 0.26 0.46 0.41 0.43 0.46 0.46 0.25 0.24 0.97 0.29 9 1.15 1.28 1.23 1.44 1.35 1.38 1.02 1.16 0.46 0.47 0.40 0.20 0.42 0.54 0.13 0.30 0.44 0.59 0.71 0.20 10 1.43 1.22 1.28 1.44 1.25 1.10 1.39 1.41 1.25 0.17 0.35 0.54 0.27 0.27 0.51 0.58 0.14 0.46 0.79 0.32 11 1.54 1.42 1.32 1.45 1.53 1.26 1.25 1.32 1.26 1.25 0.38 0.55 0.30 0.20 0.52 0.61 0.16 0.44 0.82 0.34 12 1.44 1.22 1.11 1.61 1.00 1.19 1.23 1.27 1.41 1.33 1.12 0.42 0.29 0.41 0.39 0.46 0.29 0.38 0.84 0.24 13 1.15 1.21 0.84 1.45 1.35 1.23 0.92 1.28 1.27 1.44 1.20 1.22 0.51 0.61 0.13 0.22 0.49 0.56 0.86 0.24 14 1.90 1.38 1.44 1.68 1.43 1.53 1.70 1.54 1.53 1.34 1.44 1.37 1.67 0.33 0.46 0.59 0.26 0.56 0.73 0.32 15 1.50 1.20 1.19 1.42 1.27 1.08 1.35 1.44 1.42 1.09 1.22 1.26 1.24 1.43 0.58 0.70 0.25 0.50 0.81 0.41 16 1.44 1.19 1.36 1.55 1.10 1.30 1.44 1.36 1.12 1.27 1.50 1.33 1.50 1.32 1.46 0.23 0.47 0.57 0.80 0.21 17 1.11 1.26 0.96 1.51 1.11 1.18 1.01 1.17 1.18 1.40 1.27 1.00 1.04 1.67 1.32 1.35 0.54 0.54 0.94 0.31 18 1.30 1.42 1.45 1.67 1.44 1.39 1.29 1.24 0.95 1.12 1.33 1.48 1.53 1.37 1.45 1.19 1.43 0.41 0.84 0.28 19 1.16 1.19 1.23 1.67 1.27 1.14 1.05 1.11 1.01 1.12 1.33 1.31 1.25 1.62 1.14 1.23 1.14 1.07 1.03 0.42 20 1.81 1.54 1.43 1.87 1.70 1.77 1.55 1.65 1.44 1.72 1.68 1.57 1.49 1.68 1.69 1.71 1.63 1.76 1.66 0.77 mean 0.99 0.84 0.74 1.21 0.88 0.89 0.81 0.91 0.80 0.88 0.94 0.85 0.85 1.17 0.90 0.94 0.80 0.96 0.80 1.31 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.49 +/- 0.20 A (0.21..0.98 A) (heavy): 1.38 +/- 0.25 A (0.91..1.90 A) Structure 2 (bb ): 0.38 +/- 0.19 A (0.13..0.82 A) (heavy): 1.28 +/- 0.14 A (1.01..1.54 A) Structure 3 (bb ): 0.37 +/- 0.19 A (0.10..0.84 A) (heavy): 1.21 +/- 0.17 A (0.84..1.46 A) Structure 4 (bb ): 0.46 +/- 0.18 A (0.22..0.83 A) (heavy): 1.56 +/- 0.13 A (1.39..1.87 A) Structure 5 (bb ): 0.39 +/- 0.19 A (0.18..0.88 A) (heavy): 1.31 +/- 0.17 A (1.00..1.70 A) Structure 6 (bb ): 0.41 +/- 0.15 A (0.17..0.91 A) (heavy): 1.31 +/- 0.18 A (1.08..1.77 A) Structure 7 (bb ): 0.40 +/- 0.19 A (0.18..0.87 A) (heavy): 1.25 +/- 0.23 A (0.91..1.70 A) Structure 8 (bb ): 0.43 +/- 0.16 A (0.24..0.97 A) (heavy): 1.33 +/- 0.17 A (1.06..1.66 A) Structure 9 (bb ): 0.38 +/- 0.16 A (0.13..0.71 A) (heavy): 1.26 +/- 0.16 A (0.95..1.53 A) Structure 10 (bb ): 0.45 +/- 0.17 A (0.14..0.79 A) (heavy): 1.31 +/- 0.15 A (1.09..1.72 A) Structure 11 (bb ): 0.46 +/- 0.17 A (0.16..0.82 A) (heavy): 1.35 +/- 0.14 A (1.12..1.68 A) Structure 12 (bb ): 0.40 +/- 0.13 A (0.17..0.84 A) (heavy): 1.29 +/- 0.17 A (1.00..1.61 A) Structure 13 (bb ): 0.38 +/- 0.20 A (0.10..0.86 A) (heavy): 1.28 +/- 0.21 A (0.84..1.67 A) Structure 14 (bb ): 0.46 +/- 0.14 A (0.26..0.73 A) (heavy): 1.53 +/- 0.16 A (1.32..1.90 A) Structure 15 (bb ): 0.52 +/- 0.18 A (0.20..0.81 A) (heavy): 1.32 +/- 0.16 A (1.08..1.69 A) Structure 16 (bb ): 0.36 +/- 0.19 A (0.11..0.80 A) (heavy): 1.36 +/- 0.15 A (1.10..1.71 A) Structure 17 (bb ): 0.42 +/- 0.21 A (0.19..0.94 A) (heavy): 1.25 +/- 0.21 A (0.96..1.67 A) Structure 18 (bb ): 0.42 +/- 0.17 A (0.14..0.84 A) (heavy): 1.36 +/- 0.20 A (0.95..1.76 A) Structure 19 (bb ): 0.53 +/- 0.16 A (0.24..1.03 A) (heavy): 1.25 +/- 0.20 A (1.01..1.67 A) Structure 20 (bb ): 0.86 +/- 0.08 A (0.71..1.03 A) (heavy): 1.65 +/- 0.12 A (1.43..1.87 A) Mean structure (bb ): 0.32 +/- 0.12 A (0.20..0.77 A) (heavy): 0.92 +/- 0.15 A (0.74..1.31 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 9.14 8.86 0.00 0.00 37 PRO : 7.62 7.95 1.08 2.03 38 ASN : 5.96 6.22 1.11 2.28 39 ALA : 4.10 4.25 1.10 1.74 40 GLU- : 1.85 2.69 0.96 3.30 41 PHE : 1.20 1.47 0.22 1.17 42 ASP- : 0.83 1.09 0.11 0.56 43 PRO : 0.85 0.93 0.04 0.07 44 ASP- : 0.80 1.30 0.03 0.78 45 LEU : 0.58 0.98 0.04 0.71 46 PRO : 0.45 0.57 0.13 0.31 47 GLY : 0.35 0.36 0.10 0.13 48 GLY : 0.45 0.48 0.05 0.11 49 GLY : 0.45 0.52 0.06 0.15 50 LEU : 0.61 1.01 0.12 0.72 51 HIS : 0.51 0.68 0.36 0.91 52 ARG+ : 0.54 1.28 0.41 1.27 53 CYS- : 0.36 0.32 0.04 0.06 54 LEU : 0.43 0.85 0.01 0.69 55 ALA : 0.40 0.40 0.01 0.03 56 CYSZ : 0.28 0.29 0.04 0.11 57 ALA : 0.25 0.27 0.05 0.08 58 ARG+ : 0.19 1.70 0.05 1.69 59 TYR : 0.28 0.88 0.07 0.69 60 PHE : 0.20 0.76 0.03 0.73 61 ILE : 0.21 0.38 0.04 0.27 62 ASP- : 0.17 0.92 0.05 0.88 63 SER : 0.18 0.21 0.02 0.09 64 THR : 0.17 0.20 0.01 0.08 65 ASN : 0.17 0.23 0.02 0.10 66 LEU : 0.15 0.18 0.02 0.07 67 LYS+ : 0.14 1.09 0.02 1.10 68 THR : 0.17 0.19 0.01 0.02 69 HIS : 0.18 0.20 0.02 0.09 70 PHE : 0.19 0.60 0.02 0.55 71 ARG+ : 0.30 1.64 0.04 1.61 72 SER : 0.25 0.44 0.03 0.38 73 LYS+ : 0.18 1.19 0.02 1.23 74 ASP- : 0.21 0.73 0.02 0.65 75 HIS : 0.17 0.20 0.02 0.07 76 LYS+ : 0.25 1.01 0.01 1.02 77 LYS+ : 0.36 1.22 0.02 1.03 78 ARG+ : 0.40 1.39 0.02 1.35 79 LEU : 0.44 0.58 0.03 0.34 80 LYS+ : 0.58 1.54 0.04 1.31 81 GLN : 0.76 1.34 0.04 1.02 82 LEU : 0.85 1.36 0.14 1.01 83 SER : 1.28 1.86 0.65 1.52 84 VAL : 2.76 3.67 1.01 2.09 85 GLU- : 4.57 5.56 1.03 2.89 86 PRO : 6.94 7.02 1.20 2.14 87 TYR : 9.58 10.96 1.20 3.83 88 SER : 12.19 12.47 1.23 2.03 89 GLN : 14.53 15.78 1.37 3.66 90 GLU- : 15.51 15.98 1.39 3.33 91 GLU- : 16.08 16.09 1.32 3.47 92 ALA : 17.00 16.98 1.09 1.51 93 GLU- : 19.07 19.52 1.19 3.13 94 ARG+ : 21.05 22.06 1.00 3.92 95 ALA : 23.50 23.81 1.22 1.90 96 ALA : 25.76 26.00 1.07 1.66 97 GLY : 27.72 28.04 0.92 1.19 98 MET : 29.99 30.77 1.02 2.67 99 GLY : 31.99 32.22 0.99 1.29 100 SER : 34.42 34.70 0.87 1.69 101 TYR : 36.87 37.60 0.92 4.02 102 VAL : 39.43 40.01 0.00 0.00