Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.82 4 4.6 0.31 0 2.4 0.11 0 13.2 2.70 2 1.03 6 5.5 0.32 0 2.4 0.12 0 13.5 2.70 3 1.05 5 5.8 0.28 0 2.3 0.10 0 29.5 3.84 4 1.09 4 5.6 0.29 0 2.8 0.15 0 20.9 3.37 5 1.12 3 5.8 0.29 0 2.7 0.12 0 30.8 4.60 6 1.24 5 6.5 0.31 0 3.5 0.12 0 25.4 2.50 7 1.27 7 5.8 0.32 0 3.0 0.17 0 19.8 2.22 8 1.28 7 6.1 0.39 0 2.9 0.11 0 17.3 2.92 9 1.29 7 5.6 0.37 0 2.7 0.13 0 16.0 2.69 10 1.34 7 6.0 0.32 0 3.5 0.13 0 22.8 3.91 11 1.35 6 6.0 0.36 0 2.6 0.18 1 24.7 6.89 12 1.39 7 6.4 0.34 0 2.9 0.12 0 25.7 3.99 13 1.42 7 6.3 0.31 0 4.0 0.19 1 25.1 5.49 14 1.42 7 6.2 0.32 0 3.9 0.13 0 19.5 2.51 15 1.46 7 5.9 0.35 0 4.1 0.18 0 15.6 2.11 16 1.47 8 5.9 0.36 1 2.7 0.21 1 17.3 7.64 17 1.48 8 6.8 0.34 0 3.0 0.15 0 22.2 3.27 18 1.50 5 6.3 0.65 0 2.5 0.12 0 12.9 1.72 19 1.50 6 5.8 0.34 1 3.9 0.27 0 20.9 2.71 20 1.53 9 7.0 0.32 0 3.3 0.16 0 25.9 4.49 Ave 1.30 6 6.0 0.34 0 3.1 0.15 0 21.0 3.61 +/- 0.19 1 0.5 0.08 0 0.6 0.04 0 5.2 1.53 Min 0.82 3 4.6 0.28 0 2.3 0.10 0 12.9 1.72 Max 1.53 9 7.0 0.65 1 4.1 0.27 1 30.8 7.64 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 HB3 LEU 54 - HN ALA 55 3.83 1 0.01 0.21 * Upper HB3 LEU 79 - HN LYS+ 80 3.76 1 0.03 0.22 * Upper HB2 LEU 50 - HN HIS 51 4.26 1 0.03 0.24 * Upper HB2 LEU 54 - HN ALA 55 3.83 2 0.09 0.37 * + Upper HN ASN 38 - HB2 ASN 38 3.27 3 0.05 0.26 + * + Upper HB2 TYR 87 - HN SER 88 3.52 1 0.02 0.26 * Upper HB VAL 84 - HN GLU- 85 3.64 6 0.11 0.30 + ++ ++ * Upper HA SER 63 - HB2 LEU 66 3.79 1 0.07 0.22 * Upper HA2 GLY 48 - HN LEU 50 4.14 1 0.03 0.25 * Upper HB3 ARG+ 52 - HN CYS 53 3.58 3 0.06 0.31 *+ + Upper HA VAL 84 - HN GLU- 85 2.83 11 0.15 0.36 + ++ + +++ ++*+ Upper HA ALA 39 - HN GLU- 40 2.65 1 0.05 0.65 * Upper HN ARG+ 71 - HB3 ARG+ 71 3.61 17 0.26 0.32 ++ +++*+++ ++++ ++++ Upper HA LEU 54 - HG LEU 54 3.92 2 0.03 0.33 * + Upper HG LEU 66 - HN LYS+ 67 4.69 3 0.04 0.29 ++* Upper HA SER 88 - HN GLN 89 3.05 2 0.03 0.39 + * Upper HN SER 88 - HN GLN 89 3.98 1 0.07 0.31 * Upper HN ALA 39 - HN GLU- 40 3.39 1 0.02 0.31 * Upper HN ASP- 74 - HB3 ASP- 74 3.21 7 0.09 0.28 * ++ ++ + + Upper HN ASN 38 - HB3 ASN 38 3.27 1 0.04 0.20 * Upper HA LEU 50 - HN HIS 51 3.27 3 0.11 0.27 * + + Upper HN ILE 61 - HB ILE 61 3.33 5 0.11 0.21 + + + * + Upper HN VAL 84 - HB VAL 84 3.52 1 0.06 0.30 * Upper HN VAL 84 - HN GLU- 85 3.89 3 0.13 0.33 + + * Upper HA HIS 69 - HN ARG+ 71 3.92 1 0.11 0.21 * Upper HN ARG+ 52 - HB3 ARG+ 52 3.64 2 0.06 0.23 + * Upper HB2 ARG+ 52 - HN CYS 53 3.58 1 0.04 0.21 * Upper HA PRO 46 - HN GLY 49 4.35 2 0.05 0.22 * + Upper HN ASP- 62 - HN SER 63 4.04 7 0.18 0.29 +++++ * + Upper HG LEU 79 - HN LYS+ 80 4.82 1 0.03 0.23 * Upper HE1 HIS 51 - HB2 SER 63 3.42 2 0.06 0.22 + * Upper HB2 CYS 53 - HZ PHE 60 4.10 1 0.02 0.24 * Upper QB LEU 66 - HE1 HIS 69 4.30 12 0.22 0.32 + ++ +*+++++ ++ Upper HA THR 68 - QD ARG+ 71 5.30 1 0.06 0.21 * Upper QB HIS 69 - HZ PHE 70 5.70 17 0.28 0.36 ++ +++++*+++++++++ VdW O THR 68 - HG3 ARG+ 71 2.20 1 0.03 0.21 * VdW O VAL 84 - CB GLU- 85 2.60 1 0.02 0.27 * Angle PSI ARG+ 58 142.00 170.00 1 2.44 5.49 * Angle PSI THR 68 309.00 329.00 2 1.88 7.64 + * 35 violated distance constraints. 2 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.85 +/- 0.23 A (0.52..1.49 A) Average heavy atom RMSD to mean : 1.44 +/- 0.24 A (1.05..2.11 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 1.08 1.14 1.38 0.89 1.33 1.46 0.76 1.00 0.75 0.82 1.13 1.07 0.97 1.03 0.97 1.23 0.82 0.61 0.99 0.52 2 1.89 0.92 1.54 1.03 1.38 2.00 1.19 1.25 1.01 0.80 1.14 1.23 1.11 1.12 1.24 1.36 0.99 1.30 0.98 0.81 3 1.92 1.80 1.81 0.77 1.81 2.17 1.28 0.84 1.32 1.04 1.29 1.47 1.50 1.23 0.87 1.72 1.42 1.36 1.28 1.02 4 1.92 2.14 2.46 1.54 0.68 1.81 1.26 1.79 1.10 1.45 1.31 1.34 1.16 1.29 1.82 1.16 1.29 1.44 1.37 1.08 5 1.63 2.05 1.83 2.17 1.64 1.82 1.05 0.89 1.18 0.73 1.30 1.08 1.29 1.15 0.78 1.54 1.19 0.90 1.10 0.76 6 2.07 2.17 2.62 1.66 2.48 1.78 1.21 1.76 0.91 1.43 1.29 1.40 1.08 1.19 1.78 1.02 1.23 1.45 1.36 1.03 7 2.38 3.04 2.80 2.78 2.64 2.72 1.63 1.93 1.51 1.74 2.08 1.49 1.70 2.12 1.96 1.79 1.44 1.23 1.63 1.49 8 1.64 2.18 1.87 2.11 1.88 2.24 2.27 1.08 0.70 1.02 0.94 1.40 0.77 0.81 1.07 1.09 1.14 0.77 1.12 0.61 9 1.64 1.95 1.76 2.46 1.74 2.40 2.57 1.88 1.17 1.04 1.37 1.41 1.57 1.23 0.45 1.74 1.42 1.17 1.41 0.97 10 1.66 1.78 2.21 1.89 2.16 1.52 2.50 1.88 1.75 0.96 0.93 1.19 0.80 0.95 1.23 1.07 0.85 0.93 0.94 0.52 11 1.56 1.67 2.06 2.02 1.55 2.06 2.66 1.79 1.87 1.74 1.26 0.87 1.11 1.13 0.92 1.35 0.88 0.93 0.96 0.63 12 1.92 2.12 2.20 2.11 2.42 2.26 2.89 1.97 2.11 1.88 2.17 1.62 0.87 0.67 1.50 1.40 1.15 1.28 1.02 0.88 13 2.13 2.28 2.58 1.95 2.27 2.23 2.51 2.39 2.50 2.10 2.00 2.54 1.41 1.54 1.32 1.47 0.99 1.13 1.06 0.92 14 1.86 2.32 2.21 2.19 2.36 2.28 2.53 1.57 2.29 1.88 2.08 1.66 2.48 0.92 1.56 0.92 0.98 0.97 0.90 0.73 15 1.65 2.07 2.26 1.94 2.00 1.91 2.94 1.92 1.90 1.72 1.76 1.63 2.33 1.84 1.23 1.28 1.26 1.21 1.17 0.81 16 1.52 2.07 1.88 2.37 1.49 2.48 2.69 1.70 1.20 1.95 1.68 2.27 2.27 2.24 1.89 1.68 1.45 1.12 1.44 0.97 17 2.01 2.10 2.38 2.05 2.36 1.83 2.78 1.89 2.32 1.79 2.02 2.15 2.30 2.01 2.16 2.33 1.29 1.34 1.34 1.02 18 1.54 1.74 2.21 1.83 2.08 1.74 2.40 1.97 2.04 1.44 1.61 1.89 1.84 1.84 1.87 2.01 1.95 0.94 0.89 0.71 19 1.60 2.47 2.00 2.27 1.89 2.46 1.86 1.40 1.99 2.16 2.04 2.20 2.39 1.74 2.20 1.90 2.28 1.97 1.02 0.68 20 2.18 2.08 2.40 2.32 2.42 2.54 2.80 2.34 2.50 2.13 2.16 1.93 2.17 2.04 2.23 2.44 2.34 1.93 2.40 0.74 mean 1.05 1.47 1.57 1.51 1.43 1.59 2.11 1.23 1.40 1.17 1.20 1.49 1.68 1.42 1.34 1.37 1.54 1.14 1.41 1.69 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.02 +/- 0.22 A (0.61..1.46 A) (heavy): 1.83 +/- 0.25 A (1.52..2.38 A) Structure 2 (bb ): 1.19 +/- 0.27 A (0.80..2.00 A) (heavy): 2.10 +/- 0.31 A (1.67..3.04 A) Structure 3 (bb ): 1.33 +/- 0.37 A (0.77..2.17 A) (heavy): 2.18 +/- 0.30 A (1.76..2.80 A) Structure 4 (bb ): 1.40 +/- 0.29 A (0.68..1.82 A) (heavy): 2.14 +/- 0.26 A (1.66..2.78 A) Structure 5 (bb ): 1.15 +/- 0.31 A (0.73..1.82 A) (heavy): 2.07 +/- 0.33 A (1.49..2.64 A) Structure 6 (bb ): 1.35 +/- 0.31 A (0.68..1.81 A) (heavy): 2.19 +/- 0.34 A (1.52..2.72 A) Structure 7 (bb ): 1.75 +/- 0.26 A (1.23..2.17 A) (heavy): 2.62 +/- 0.27 A (1.86..3.04 A) Structure 8 (bb ): 1.07 +/- 0.24 A (0.70..1.63 A) (heavy): 1.94 +/- 0.27 A (1.40..2.39 A) Structure 9 (bb ): 1.29 +/- 0.37 A (0.45..1.93 A) (heavy): 2.05 +/- 0.36 A (1.20..2.57 A) Structure 10 (bb ): 1.03 +/- 0.21 A (0.70..1.51 A) (heavy): 1.90 +/- 0.26 A (1.44..2.50 A) Structure 11 (bb ): 1.08 +/- 0.26 A (0.73..1.74 A) (heavy): 1.92 +/- 0.27 A (1.55..2.66 A) Structure 12 (bb ): 1.24 +/- 0.31 A (0.67..2.08 A) (heavy): 2.12 +/- 0.30 A (1.63..2.89 A) Structure 13 (bb ): 1.29 +/- 0.21 A (0.87..1.62 A) (heavy): 2.28 +/- 0.21 A (1.84..2.58 A) Structure 14 (bb ): 1.14 +/- 0.28 A (0.77..1.70 A) (heavy): 2.07 +/- 0.28 A (1.57..2.53 A) Structure 15 (bb ): 1.19 +/- 0.30 A (0.67..2.12 A) (heavy): 2.01 +/- 0.30 A (1.63..2.94 A) Structure 16 (bb ): 1.28 +/- 0.39 A (0.45..1.96 A) (heavy): 2.02 +/- 0.39 A (1.20..2.69 A) Structure 17 (bb ): 1.36 +/- 0.25 A (0.92..1.79 A) (heavy): 2.16 +/- 0.24 A (1.79..2.78 A) Structure 18 (bb ): 1.14 +/- 0.22 A (0.82..1.45 A) (heavy): 1.89 +/- 0.23 A (1.44..2.40 A) Structure 19 (bb ): 1.11 +/- 0.23 A (0.61..1.45 A) (heavy): 2.06 +/- 0.29 A (1.40..2.47 A) Structure 20 (bb ): 1.16 +/- 0.22 A (0.89..1.63 A) (heavy): 2.28 +/- 0.22 A (1.93..2.80 A) Mean structure (bb ): 0.85 +/- 0.23 A (0.52..1.49 A) (heavy): 1.44 +/- 0.24 A (1.05..2.11 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 2.85 2.88 0.00 0.00 37 PRO : 2.33 2.35 0.33 0.66 38 ASN : 3.01 4.08 0.49 1.64 39 ALA : 2.68 2.97 0.48 0.80 40 GLU- : 1.79 3.06 0.50 1.93 41 PHE : 1.30 2.07 0.37 1.70 42 ASP- : 1.23 1.83 0.27 0.90 43 PRO : 1.33 1.60 0.16 0.30 44 ASP- : 1.12 1.70 0.12 0.76 45 LEU : 0.77 1.64 0.15 1.20 46 PRO : 0.76 0.85 0.12 0.19 47 GLY : 1.47 1.62 0.17 0.39 48 GLY : 1.31 1.32 0.19 0.23 49 GLY : 0.81 1.02 0.21 0.49 50 LEU : 1.02 1.73 0.21 1.13 51 HIS : 0.61 0.80 0.21 0.53 52 ARG+ : 0.54 1.77 0.08 1.69 53 CYS : 0.48 0.72 0.04 0.47 54 LEU : 0.59 1.02 0.04 0.81 55 ALA : 0.63 0.69 0.07 0.15 56 CYS : 0.60 0.78 0.07 0.22 57 ALA : 0.63 0.71 0.05 0.10 58 ARG+ : 0.45 1.51 0.06 1.44 59 TYR : 0.41 2.14 0.06 2.05 60 PHE : 0.40 0.83 0.07 0.75 61 ILE : 0.57 1.14 0.04 0.95 62 ASP- : 0.63 1.17 0.12 0.91 63 SER : 0.62 0.66 0.10 0.16 64 THR : 0.53 0.62 0.03 0.08 65 ASN : 0.51 0.79 0.03 0.34 66 LEU : 0.46 0.67 0.03 0.65 67 LYS+ : 0.48 0.99 0.02 0.97 68 THR : 0.49 0.60 0.03 0.12 69 HIS : 0.46 0.54 0.03 0.20 70 PHE : 0.40 0.84 0.02 0.69 71 ARG+ : 0.41 1.58 0.02 1.41 72 SER : 0.40 0.45 0.07 0.13 73 LYS+ : 0.57 1.28 0.04 0.96 74 ASP- : 0.53 1.19 0.04 1.04 75 HIS : 0.42 0.53 0.03 0.24 76 LYS+ : 0.55 1.10 0.04 0.88 77 LYS+ : 0.58 1.19 0.03 1.10 78 ARG+ : 0.60 1.66 0.04 1.30 79 LEU : 0.74 1.02 0.05 0.53 80 LYS+ : 0.80 1.54 0.05 1.23 81 GLN : 0.72 1.58 0.05 1.31 82 LEU : 0.97 1.64 0.12 0.92 83 SER : 1.43 1.92 0.43 1.23 84 VAL : 2.14 3.00 0.68 2.02 85 GLU- : 2.93 4.16 0.59 1.98 86 PRO : 3.31 3.56 0.60 1.26 87 TYR : 3.30 3.99 0.43 2.41 88 SER : 2.82 3.11 0.36 0.88 89 GLN : 2.53 3.17 0.36 1.87 90 GLU- : 3.82 4.62 0.41 1.56 91 GLU- : 4.40 5.11 0.34 1.34 92 ALA : 4.30 4.39 0.41 0.75 93 GLU- : 4.79 5.15 0.56 1.62 94 ARG+ : 5.96 7.02 0.52 2.26 95 ALA : 6.54 6.71 0.55 0.69 96 ALA : 6.69 6.92 0.56 0.69 97 GLY : 7.45 7.51 0.81 1.14 98 MET : 7.19 7.86 0.65 1.85 99 GLY : 6.54 6.60 0.99 1.28 100 SER : 6.24 6.53 0.58 1.14 101 TYR : 6.18 6.81 0.46 2.89 102 VAL : 6.95 7.22 0.00 0.00