Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.99 8 4.1 0.40 0 1.0 0.07 0 22.2 2.82 2 1.09 6 4.0 0.42 1 1.5 0.20 0 21.7 2.79 3 1.11 7 3.8 0.42 0 1.9 0.13 0 17.7 2.80 4 1.13 7 4.1 0.42 0 1.7 0.13 0 23.4 2.88 5 1.14 7 4.5 0.42 0 1.4 0.11 0 28.3 2.81 6 1.21 7 4.5 0.42 0 1.9 0.15 0 28.1 2.80 7 1.23 7 4.8 0.40 0 2.2 0.15 0 18.5 3.02 8 1.23 8 4.6 0.41 0 1.7 0.17 0 26.4 2.72 9 1.32 8 4.9 0.42 0 1.9 0.14 0 28.9 2.81 10 1.34 8 4.6 0.41 0 2.2 0.14 0 27.6 3.09 11 1.37 8 5.4 0.42 0 2.3 0.15 0 33.6 3.69 12 1.38 9 5.1 0.42 0 1.9 0.13 0 26.9 3.63 13 1.40 9 5.3 0.42 0 2.8 0.12 0 35.8 3.20 14 1.45 9 5.6 0.40 0 2.5 0.13 0 27.5 2.69 15 1.46 9 5.5 0.42 0 2.1 0.11 0 27.4 2.90 16 1.49 6 5.2 0.42 0 3.0 0.18 0 38.3 2.88 17 1.51 9 5.1 0.41 1 2.3 0.31 0 27.4 2.87 18 1.51 9 5.2 0.63 0 1.9 0.10 0 25.3 3.19 19 1.52 7 5.4 0.52 0 2.6 0.12 0 34.5 3.62 20 1.54 8 5.4 0.41 1 2.7 0.24 0 37.1 2.92 Ave 1.32 8 4.9 0.43 0 2.1 0.15 0 27.8 3.01 +/- 0.17 1 0.5 0.05 0 0.5 0.05 0 5.6 0.30 Min 0.99 6 3.8 0.40 0 1.0 0.07 0 17.7 2.69 Max 1.54 9 5.6 0.63 1 3.0 0.31 0 38.3 3.69 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 GLN 81 - HA VAL 84 3.24 1 0.03 0.23 * Upper HB2 LEU 54 - HN ALA 55 4.14 2 0.12 0.25 * + Upper HN ASP- 36 - HB3 ASP- 36 3.05 2 0.04 0.40 + * Upper HB2 TYR 87 - HN SER 88 3.52 2 0.03 0.27 * + Upper HB VAL 84 - HN GLU- 85 3.70 13 0.23 0.31 + ++++ *++++ ++ + Upper HB2 ASP- 44 - HN LEU 45 4.26 1 0.05 0.29 * Upper HA VAL 84 - HN GLU- 85 2.83 7 0.13 0.52 ++ ++ + + * Upper HA ALA 39 - HN GLU- 40 2.86 2 0.06 0.35 + * Upper HG LEU 45 - HG LEU 50 3.36 1 0.05 0.21 * Upper HB3 ASP- 36 - HB2 LEU 79 7.25 1 0.01 0.22 * Upper HN LEU 50 - HG LEU 50 3.79 1 0.01 0.24 * Upper HA ASN 38 - HN ALA 39 3.42 6 0.14 0.22 + + + + * + Upper HA SER 88 - HN GLN 89 3.05 4 0.08 0.36 + +* + Upper HN TYR 101 - HN VAL 102 3.79 20 0.29 0.31 ++++++*+++++++++++++ Upper HA ALA 95 - HN ALA 96 2.93 20 0.40 0.40 +++++++++++++++*++++ Upper HB2 HIS 69 - HN PHE 70 3.76 20 0.33 0.37 ++++++++++++++++++*+ Upper HN ASP- 74 - HB3 ASP- 74 3.21 6 0.08 0.27 ++ +++ * Upper HN HIS 51 - HB2 HIS 51 3.83 1 0.02 0.21 * Upper HN ILE 61 - HB ILE 61 3.33 5 0.11 0.25 ++ + + * Upper HN VAL 84 - HN GLU- 85 3.39 13 0.15 0.31 + ++++*+ +++ ++ + Upper HN GLY 49 - HN LEU 50 3.52 1 0.03 0.21 * Upper HN ARG+ 58 - HN TYR 59 3.98 20 0.41 0.42 +++++++++++*++++++++ Upper HA PRO 43 - HN LEU 45 4.01 1 0.04 0.30 * Upper HN ASP- 44 - HB3 ASP- 44 3.48 1 0.02 0.21 * Upper HA TYR 87 - HN SER 88 2.99 2 0.06 0.63 + * Upper HN SER 88 - HN GLN 89 3.98 1 0.06 0.25 * Upper HG3 PRO 37 - HN GLU- 40 3.98 1 0.07 0.23 * Upper HG LEU 45 - HN LEU 50 3.98 1 0.03 0.23 * VdW N ASP- 42 - HD3 PRO 43 2.30 1 0.02 0.24 * VdW O ASP- 44 - C LEU 45 2.60 1 0.03 0.31 * VdW HN ASP- 74 - CG ASP- 74 2.35 1 0.03 0.20 * 28 violated distance constraints. 3 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.01 +/- 0.31 A (0.57..1.61 A) Average heavy atom RMSD to mean : 1.65 +/- 0.27 A (1.32..2.30 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 1.12 1.33 1.11 1.02 1.25 1.33 1.77 1.48 1.29 1.47 1.20 1.17 1.00 1.08 1.79 1.34 1.25 1.79 1.43 0.79 2 2.02 1.61 1.01 0.85 0.49 1.51 1.12 2.08 1.74 1.30 0.62 1.73 1.29 0.89 1.53 1.04 1.22 1.08 1.41 0.70 3 2.39 2.56 1.20 1.41 1.81 0.89 2.25 1.39 0.92 1.79 1.69 1.18 1.06 1.42 2.16 1.95 1.13 2.14 2.14 1.16 4 2.16 2.16 2.00 0.80 1.07 1.03 1.44 1.44 1.49 1.11 0.86 1.12 1.29 0.87 1.99 1.33 0.91 1.38 1.35 0.57 5 2.11 2.12 2.31 1.90 0.91 1.34 1.29 1.70 1.68 0.97 0.91 1.30 1.28 0.67 1.66 1.25 1.16 1.18 1.33 0.57 6 1.99 1.38 2.56 1.95 1.93 1.71 1.00 2.20 2.00 1.25 0.64 1.84 1.45 0.89 1.50 1.11 1.44 0.97 1.25 0.83 7 2.02 2.43 1.91 1.92 2.05 2.41 2.05 1.16 1.23 1.58 1.56 1.21 1.32 1.34 2.26 1.82 0.72 1.88 1.98 1.04 8 2.71 2.48 3.16 2.49 2.55 2.25 2.81 2.52 2.46 1.22 1.04 2.16 2.02 1.27 1.71 1.44 1.71 0.80 1.23 1.26 9 2.39 2.88 2.31 2.13 2.11 2.76 1.84 3.29 1.55 1.76 2.06 0.99 1.69 1.64 2.71 2.14 1.32 2.46 2.04 1.49 10 2.21 2.50 1.78 2.29 2.42 2.44 2.10 3.15 2.47 2.10 1.84 1.40 1.08 1.79 2.34 2.00 1.48 2.44 2.34 1.40 11 2.78 2.71 2.56 2.04 2.33 2.58 2.46 2.17 2.72 2.94 1.32 1.54 1.81 0.95 1.96 1.53 1.31 1.25 1.09 0.98 12 2.12 1.65 2.50 2.13 2.17 1.68 2.39 2.15 2.85 2.45 2.54 1.67 1.40 0.96 1.65 1.15 1.29 1.05 1.25 0.75 13 1.76 2.44 2.13 2.09 2.16 2.45 1.89 2.83 2.03 2.20 2.57 2.29 1.43 1.37 2.50 1.77 1.17 2.16 1.70 1.15 14 2.14 2.37 1.84 2.34 2.28 2.32 2.11 2.87 2.55 1.88 2.67 2.11 2.25 1.25 1.73 1.61 1.38 1.96 2.00 1.02 15 2.12 1.88 2.30 1.74 1.89 1.77 2.01 2.32 2.33 2.50 2.40 2.00 2.07 2.30 1.58 1.29 1.07 1.23 1.31 0.58 16 2.68 2.67 3.13 2.91 2.59 2.51 2.95 2.82 3.32 2.98 3.18 2.71 3.24 2.73 2.51 2.10 2.17 1.63 1.99 1.61 17 2.25 2.32 2.90 2.59 2.61 2.29 2.84 2.41 3.01 2.92 2.79 2.01 2.46 2.53 2.44 3.36 1.48 1.51 1.53 1.12 18 2.03 2.22 1.85 2.06 2.07 2.24 1.58 2.68 2.19 2.18 2.32 2.19 1.94 1.94 2.14 3.14 2.49 1.62 1.63 0.83 19 2.36 2.08 2.73 2.05 1.85 1.86 2.29 2.08 2.79 2.98 2.42 2.17 2.65 2.66 1.92 2.66 2.50 2.32 1.41 1.21 20 2.45 2.68 3.25 2.65 2.78 2.52 2.99 1.99 3.13 3.31 2.33 2.27 2.53 2.99 2.66 3.14 2.27 2.77 2.63 1.21 mean 1.43 1.52 1.73 1.35 1.40 1.39 1.49 1.93 1.93 1.83 1.86 1.42 1.55 1.61 1.32 2.30 1.90 1.42 1.62 2.06 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.33 +/- 0.25 A (1.00..1.79 A) (heavy): 2.25 +/- 0.27 A (1.76..2.78 A) Structure 2 (bb ): 1.24 +/- 0.40 A (0.49..2.08 A) (heavy): 2.29 +/- 0.38 A (1.38..2.88 A) Structure 3 (bb ): 1.55 +/- 0.44 A (0.89..2.25 A) (heavy): 2.43 +/- 0.46 A (1.78..3.25 A) Structure 4 (bb ): 1.20 +/- 0.29 A (0.80..1.99 A) (heavy): 2.19 +/- 0.29 A (1.74..2.91 A) Structure 5 (bb ): 1.20 +/- 0.30 A (0.67..1.70 A) (heavy): 2.22 +/- 0.27 A (1.85..2.78 A) Structure 6 (bb ): 1.30 +/- 0.46 A (0.49..2.20 A) (heavy): 2.20 +/- 0.36 A (1.38..2.76 A) Structure 7 (bb ): 1.47 +/- 0.41 A (0.72..2.26 A) (heavy): 2.26 +/- 0.41 A (1.58..2.99 A) Structure 8 (bb ): 1.61 +/- 0.52 A (0.80..2.52 A) (heavy): 2.59 +/- 0.38 A (1.99..3.29 A) Structure 9 (bb ): 1.81 +/- 0.48 A (0.99..2.71 A) (heavy): 2.58 +/- 0.44 A (1.84..3.32 A) Structure 10 (bb ): 1.74 +/- 0.46 A (0.92..2.46 A) (heavy): 2.51 +/- 0.43 A (1.78..3.31 A) Structure 11 (bb ): 1.44 +/- 0.33 A (0.95..2.10 A) (heavy): 2.55 +/- 0.27 A (2.04..3.18 A) Structure 12 (bb ): 1.27 +/- 0.40 A (0.62..2.06 A) (heavy): 2.23 +/- 0.30 A (1.65..2.85 A) Structure 13 (bb ): 1.55 +/- 0.41 A (0.99..2.50 A) (heavy): 2.32 +/- 0.36 A (1.76..3.24 A) Structure 14 (bb ): 1.48 +/- 0.32 A (1.00..2.02 A) (heavy): 2.36 +/- 0.33 A (1.84..2.99 A) Structure 15 (bb ): 1.20 +/- 0.29 A (0.67..1.79 A) (heavy): 2.17 +/- 0.27 A (1.74..2.66 A) Structure 16 (bb ): 1.95 +/- 0.35 A (1.50..2.71 A) (heavy): 2.91 +/- 0.28 A (2.51..3.36 A) Structure 17 (bb ): 1.55 +/- 0.34 A (1.04..2.14 A) (heavy): 2.58 +/- 0.32 A (2.01..3.36 A) Structure 18 (bb ): 1.34 +/- 0.32 A (0.72..2.17 A) (heavy): 2.23 +/- 0.35 A (1.58..3.14 A) Structure 19 (bb ): 1.58 +/- 0.50 A (0.80..2.46 A) (heavy): 2.37 +/- 0.34 A (1.85..2.98 A) Structure 20 (bb ): 1.60 +/- 0.37 A (1.09..2.34 A) (heavy): 2.70 +/- 0.36 A (1.99..3.31 A) Mean structure (bb ): 1.01 +/- 0.31 A (0.57..1.61 A) (heavy): 1.65 +/- 0.27 A (1.32..2.30 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.63 3.21 0.00 0.00 37 PRO : 2.32 2.34 0.36 0.59 38 ASN : 2.96 3.49 0.33 0.91 39 ALA : 2.88 3.11 0.32 0.54 40 GLU- : 2.06 3.42 0.46 2.08 41 PHE : 1.66 3.41 0.50 2.71 42 ASP- : 1.42 2.35 0.44 1.60 43 PRO : 1.55 1.85 0.27 0.63 44 ASP- : 1.40 2.02 0.23 0.77 45 LEU : 0.92 1.54 0.22 1.20 46 PRO : 1.39 1.50 0.19 0.33 47 GLY : 2.15 2.26 0.25 0.47 48 GLY : 1.73 1.76 0.25 0.32 49 GLY : 1.28 1.54 0.32 0.71 50 LEU : 1.32 1.94 0.24 0.79 51 HIS : 0.92 2.13 0.21 1.58 52 ARG+ : 0.67 1.73 0.11 1.36 53 CYS : 0.60 0.93 0.09 0.60 54 LEU : 0.71 0.97 0.06 0.76 55 ALA : 0.75 0.81 0.07 0.13 56 CYS : 0.69 0.90 0.12 0.46 57 ALA : 0.61 0.66 0.11 0.15 58 ARG+ : 0.56 1.52 0.07 1.34 59 TYR : 0.61 2.18 0.06 2.21 60 PHE : 0.64 0.96 0.07 0.74 61 ILE : 0.88 1.32 0.09 0.95 62 ASP- : 1.07 1.61 0.29 1.06 63 SER : 0.95 1.07 0.11 0.31 64 THR : 0.81 0.88 0.04 0.11 65 ASN : 0.62 0.84 0.05 0.34 66 LEU : 0.51 0.73 0.03 0.43 67 LYS+ : 0.53 1.10 0.02 1.05 68 THR : 0.48 0.59 0.03 0.07 69 HIS : 0.40 0.51 0.02 0.17 70 PHE : 0.37 0.89 0.02 0.72 71 ARG+ : 0.43 1.31 0.03 1.14 72 SER : 0.45 0.47 0.07 0.13 73 LYS+ : 0.59 1.43 0.03 1.32 74 ASP- : 0.61 1.32 0.03 1.10 75 HIS : 0.50 0.69 0.04 0.39 76 LYS+ : 0.47 0.95 0.05 0.89 77 LYS+ : 0.48 1.31 0.03 1.21 78 ARG+ : 0.49 1.60 0.02 1.56 79 LEU : 0.49 0.82 0.04 0.56 80 LYS+ : 0.48 1.23 0.04 0.87 81 GLN : 0.66 1.60 0.03 1.43 82 LEU : 0.81 1.19 0.05 0.67 83 SER : 0.90 1.14 0.12 0.56 84 VAL : 1.16 1.58 0.27 0.69 85 GLU- : 1.67 2.90 0.62 1.94 86 PRO : 1.93 2.24 0.48 0.91 87 TYR : 2.16 3.88 0.40 2.98 88 SER : 2.45 2.83 0.57 1.38 89 GLN : 2.75 3.35 0.30 1.33 90 GLU- : 3.87 4.50 0.29 1.34 91 GLU- : 4.00 4.18 0.23 1.34 92 ALA : 4.21 4.35 0.35 0.70 93 GLU- : 5.10 5.49 0.44 1.20 94 ARG+ : 5.86 6.39 0.46 2.12 95 ALA : 6.11 6.19 0.34 0.46 96 ALA : 6.48 6.83 0.41 0.65 97 GLY : 5.92 5.98 0.68 1.04 98 MET : 5.45 6.17 0.72 2.31 99 GLY : 4.83 4.85 0.71 1.09 100 SER : 4.29 4.71 0.62 1.23 101 TYR : 3.68 4.82 0.40 2.77 102 VAL : 4.76 5.40 0.00 0.00