Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.76 2 4.0 0.31 0 1.9 0.12 0 26.3 3.87 2 0.76 2 3.6 0.30 0 2.4 0.11 0 21.7 4.15 3 0.76 2 4.4 0.27 0 2.5 0.10 0 24.3 3.88 4 0.77 2 3.9 0.32 0 2.4 0.11 0 21.7 4.01 5 0.79 3 3.5 0.37 0 2.2 0.09 0 25.4 3.70 6 0.81 3 3.6 0.37 0 1.7 0.15 0 25.1 3.89 7 0.84 4 3.5 0.34 0 2.1 0.11 0 30.5 4.85 8 0.86 5 3.7 0.32 0 1.9 0.16 0 26.6 4.10 9 0.86 5 4.3 0.30 0 1.8 0.10 0 23.2 3.64 10 0.87 4 3.8 0.32 0 2.3 0.17 0 20.5 2.42 11 0.89 4 3.8 0.36 0 2.7 0.14 0 26.5 3.60 12 0.89 5 4.1 0.30 0 2.2 0.12 0 25.5 4.37 13 0.92 4 3.9 0.32 0 1.9 0.11 1 34.1 5.83 14 0.96 6 4.0 0.36 0 2.3 0.13 0 24.9 4.19 15 0.98 3 4.0 0.45 0 2.4 0.11 0 32.8 4.26 16 0.99 8 4.1 0.29 0 2.5 0.13 0 26.3 4.04 17 0.99 3 3.6 0.44 0 2.4 0.14 0 28.9 4.14 18 1.02 5 4.0 0.31 0 3.1 0.10 0 29.2 4.07 19 1.03 5 4.2 0.39 0 2.0 0.14 2 35.5 6.60 20 1.04 6 4.3 0.36 0 2.1 0.15 0 29.2 3.77 Ave 0.89 4 3.9 0.34 0 2.3 0.12 0 26.9 4.17 +/- 9.54E-02 2 0.3 0.05 0 0.3 0.02 0 4.0 0.82 Min 0.76 2 3.5 0.27 0 1.7 0.09 0 20.5 2.42 Max 1.04 8 4.4 0.45 0 3.1 0.17 2 35.5 6.60 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 0.22 * Upper HB2 LEU 54 - HN ALA 55 3.83 1 0.01 0.22 * Upper HN ASP- 36 - HB3 ASP- 36 3.14 3 0.06 0.44 + + * Upper HN ASN 38 - HB3 ASN 38 3.27 2 0.06 0.25 * + Upper HB2 HIS 75 - HN LYS+ 76 3.86 16 0.22 0.28 + +++*++ ++++++ +++ Upper HB2 ARG+ 52 - HN CYS 53 3.67 2 0.04 0.36 * + Upper HB3 ARG+ 52 - HN CYS 53 3.67 5 0.10 0.34 + + ++ * Upper HG LEU 66 - HN LYS+ 67 4.69 1 0.03 0.20 * Upper HN LEU 82 - HG LEU 82 4.17 1 0.03 0.20 * Upper HB2 CYS 53 - HN HIS 69 5.50 20 0.33 0.45 ++++++++++++++*+++++ Upper HN ILE 61 - HB ILE 61 3.33 2 0.08 0.23 + * Upper HB3 SER 72 - HN HIS 75 4.23 1 0.02 0.25 * Upper HN VAL 84 - HB VAL 84 3.52 3 0.08 0.29 + + * Upper HN VAL 84 - HN GLU- 85 3.98 4 0.11 0.36 ++ + * Upper HA VAL 84 - HN GLU- 85 2.90 4 0.12 0.36 + * + + Upper HB VAL 84 - HN GLU- 85 3.64 2 0.07 0.23 * + Upper HN GLU- 40 - HB2 GLU- 40 3.14 1 0.02 0.37 * Upper HE1 HIS 69 - HZ PHE 70 4.01 2 0.16 0.25 + * Upper HE1 HIS 69 - HB3 HIS 75 3.42 4 0.17 0.24 * ++ + Upper HB3 CYS 53 - HZ PHE 70 3.33 3 0.16 0.22 + * + Upper QB LEU 66 - HZ PHE 70 4.98 3 0.11 0.22 + * + Angle PSI LEU 66 307.00 327.00 1 0.60 6.60 * Angle PSI LYS+ 73 314.00 334.00 2 3.91 5.83 * + 21 violated distance constraints. 0 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.39 +/- 0.40 A (0.86..2.25 A) Average heavy atom RMSD to mean : 1.92 +/- 0.34 A (1.48..2.75 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 1.74 1.13 1.24 1.43 1.30 2.47 2.19 1.81 1.12 1.66 1.86 1.27 1.88 2.30 1.74 1.63 1.96 2.00 2.46 1.00 2 2.65 1.45 1.87 1.88 1.45 1.87 1.64 1.31 2.18 1.45 1.14 1.25 2.93 2.81 1.65 1.00 1.99 2.71 1.54 1.11 3 2.14 2.29 1.13 1.52 1.22 2.21 1.90 1.41 1.52 1.50 1.56 1.28 2.32 2.37 1.48 1.34 2.02 2.34 2.05 0.86 4 2.02 2.89 2.11 1.48 1.11 2.33 2.11 1.97 1.37 1.76 1.84 1.72 2.18 1.84 1.81 1.74 1.79 1.73 2.28 0.98 5 2.42 2.84 2.50 2.29 1.39 2.04 2.71 2.29 1.77 1.21 2.31 1.69 2.14 1.47 2.48 2.15 1.36 1.84 2.90 1.25 6 2.38 2.58 2.61 2.49 2.37 1.83 2.11 1.71 1.72 1.51 1.77 1.22 2.57 1.93 1.89 1.62 1.62 1.90 2.09 0.86 7 2.96 2.69 2.87 2.98 2.42 2.39 2.61 2.26 2.98 1.63 2.24 2.19 3.55 2.47 2.70 2.04 1.63 2.61 2.32 1.79 8 2.51 2.45 2.56 2.97 3.15 2.89 3.14 1.50 2.24 2.34 0.79 1.88 3.16 3.28 1.03 1.22 2.74 2.92 1.08 1.59 9 2.49 2.62 2.48 2.93 2.90 2.70 2.75 1.93 2.38 1.94 1.25 1.18 3.31 3.25 1.12 0.95 2.63 3.13 1.32 1.41 10 2.17 2.80 2.50 2.37 2.83 2.75 3.75 3.06 3.28 2.14 2.12 1.86 1.37 2.28 1.94 2.11 2.21 1.95 2.75 1.39 11 2.24 2.28 2.37 2.48 1.95 2.48 2.32 2.75 2.53 2.76 1.88 1.60 2.60 2.17 2.31 1.66 1.45 2.22 2.47 1.18 12 2.46 2.16 2.44 2.93 2.84 2.51 2.76 1.61 1.99 2.92 2.38 1.55 2.95 3.02 1.17 0.84 2.45 2.68 1.13 1.22 13 2.12 2.44 2.69 2.96 2.77 2.00 2.83 2.41 2.15 2.76 2.43 2.33 2.69 2.69 1.59 1.36 2.19 2.48 1.97 1.07 14 2.57 3.65 3.04 2.80 2.94 3.45 4.25 3.85 4.01 2.09 3.13 3.67 3.52 2.46 2.98 3.01 2.78 2.25 3.76 2.25 15 3.05 3.62 3.35 2.40 2.35 2.74 2.95 3.99 3.94 3.40 2.89 3.74 3.66 3.45 3.24 3.08 1.60 1.39 3.53 2.04 16 2.62 2.53 2.80 3.08 3.35 2.76 3.36 1.88 1.92 2.81 2.88 2.06 2.32 3.91 4.17 1.09 2.70 2.94 1.33 1.43 17 2.27 2.08 2.28 2.77 2.67 2.36 2.60 1.71 1.63 2.78 2.25 1.59 1.88 3.61 3.83 1.90 2.24 2.81 1.11 1.11 18 2.95 2.83 3.17 2.64 2.40 2.68 2.49 3.66 3.60 3.08 2.39 3.41 3.31 3.62 2.21 3.65 3.26 1.77 2.77 1.52 19 2.39 3.43 2.91 2.12 2.58 2.50 3.10 3.41 3.66 2.68 2.83 3.24 3.09 2.96 2.20 3.65 3.32 2.53 3.28 1.87 20 2.97 2.44 2.77 3.09 3.07 2.64 2.75 1.75 1.83 3.41 2.78 1.94 2.39 4.29 4.02 2.07 1.56 3.59 3.75 1.80 mean 1.48 1.82 1.69 1.73 1.75 1.63 2.12 1.93 1.90 2.02 1.54 1.69 1.74 2.75 2.59 2.06 1.51 2.26 2.19 2.05 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.75 +/- 0.43 A (1.12..2.47 A) (heavy): 2.50 +/- 0.31 A (2.02..3.05 A) Structure 2 (bb ): 1.78 +/- 0.55 A (1.00..2.93 A) (heavy): 2.70 +/- 0.45 A (2.08..3.65 A) Structure 3 (bb ): 1.67 +/- 0.42 A (1.13..2.37 A) (heavy): 2.63 +/- 0.34 A (2.11..3.35 A) Structure 4 (bb ): 1.75 +/- 0.36 A (1.11..2.33 A) (heavy): 2.65 +/- 0.35 A (2.02..3.09 A) Structure 5 (bb ): 1.90 +/- 0.49 A (1.21..2.90 A) (heavy): 2.67 +/- 0.35 A (1.95..3.35 A) Structure 6 (bb ): 1.68 +/- 0.36 A (1.11..2.57 A) (heavy): 2.59 +/- 0.29 A (2.00..3.45 A) Structure 7 (bb ): 2.31 +/- 0.47 A (1.63..3.55 A) (heavy): 2.91 +/- 0.48 A (2.32..4.25 A) Structure 8 (bb ): 2.08 +/- 0.73 A (0.79..3.28 A) (heavy): 2.72 +/- 0.73 A (1.61..3.99 A) Structure 9 (bb ): 1.93 +/- 0.74 A (0.95..3.31 A) (heavy): 2.70 +/- 0.72 A (1.63..4.01 A) Structure 10 (bb ): 2.00 +/- 0.46 A (1.12..2.98 A) (heavy): 2.85 +/- 0.42 A (2.09..3.75 A) Structure 11 (bb ): 1.87 +/- 0.40 A (1.21..2.60 A) (heavy): 2.53 +/- 0.29 A (1.95..3.13 A) Structure 12 (bb ): 1.82 +/- 0.68 A (0.79..3.02 A) (heavy): 2.58 +/- 0.64 A (1.59..3.74 A) Structure 13 (bb ): 1.77 +/- 0.49 A (1.18..2.69 A) (heavy): 2.63 +/- 0.50 A (1.88..3.66 A) Structure 14 (bb ): 2.68 +/- 0.59 A (1.37..3.76 A) (heavy): 3.41 +/- 0.58 A (2.09..4.29 A) Structure 15 (bb ): 2.48 +/- 0.65 A (1.39..3.53 A) (heavy): 3.26 +/- 0.65 A (2.20..4.17 A) Structure 16 (bb ): 1.96 +/- 0.71 A (1.03..3.24 A) (heavy): 2.83 +/- 0.71 A (1.88..4.17 A) Structure 17 (bb ): 1.74 +/- 0.69 A (0.84..3.08 A) (heavy): 2.44 +/- 0.69 A (1.56..3.83 A) Structure 18 (bb ): 2.10 +/- 0.47 A (1.36..2.78 A) (heavy): 3.02 +/- 0.49 A (2.21..3.66 A) Structure 19 (bb ): 2.37 +/- 0.53 A (1.39..3.28 A) (heavy): 2.97 +/- 0.50 A (2.12..3.75 A) Structure 20 (bb ): 2.22 +/- 0.83 A (1.08..3.76 A) (heavy): 2.80 +/- 0.78 A (1.56..4.29 A) Mean structure (bb ): 1.39 +/- 0.40 A (0.86..2.25 A) (heavy): 1.92 +/- 0.34 A (1.48..2.75 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 10.99 10.79 0.00 0.00 37 PRO : 9.94 10.19 1.07 1.92 38 ASN : 8.71 9.14 1.17 2.41 39 ALA : 6.70 6.61 0.98 1.40 40 GLU- : 4.54 5.21 0.92 2.84 41 PHE : 2.72 3.61 0.73 2.77 42 ASP- : 2.28 3.01 0.42 1.34 43 PRO : 1.99 2.34 0.28 0.47 44 ASP- : 2.08 2.93 0.27 1.12 45 LEU : 1.30 1.93 0.21 1.20 46 PRO : 1.31 1.42 0.18 0.30 47 GLY : 2.13 2.24 0.23 0.37 48 GLY : 1.69 1.76 0.33 0.39 49 GLY : 1.44 1.68 0.36 0.62 50 LEU : 1.18 1.68 0.20 1.24 51 HIS : 0.82 0.89 0.16 0.40 52 ARG+ : 0.73 1.74 0.08 1.33 53 CYS : 0.62 0.61 0.02 0.04 54 LEU : 0.74 1.12 0.02 0.52 55 ALA : 0.66 0.67 0.03 0.07 56 CYS : 0.71 0.74 0.03 0.10 57 ALA : 0.84 0.88 0.04 0.08 58 ARG+ : 0.79 1.76 0.06 1.31 59 TYR : 0.83 2.56 0.06 1.98 60 PHE : 0.82 1.00 0.05 0.69 61 ILE : 0.93 1.37 0.06 0.91 62 ASP- : 0.78 1.10 0.08 0.74 63 SER : 0.71 0.73 0.06 0.11 64 THR : 0.75 0.89 0.03 0.10 65 ASN : 0.68 0.97 0.03 0.38 66 LEU : 0.57 0.73 0.04 0.50 67 LYS+ : 0.59 1.33 0.03 1.10 68 THR : 0.56 0.68 0.02 0.12 69 HIS : 0.41 0.43 0.03 0.18 70 PHE : 0.40 0.81 0.03 0.68 71 ARG+ : 0.52 2.18 0.03 2.02 72 SER : 0.55 0.64 0.04 0.24 73 LYS+ : 0.68 1.49 0.01 1.30 74 ASP- : 0.64 1.01 0.02 0.69 75 HIS : 0.44 0.50 0.01 0.22 76 LYS+ : 0.52 0.92 0.02 0.57 77 LYS+ : 0.67 1.24 0.04 0.75 78 ARG+ : 0.70 1.74 0.04 1.15 79 LEU : 0.80 1.02 0.04 0.42 80 LYS+ : 1.05 1.87 0.05 1.31 81 GLN : 1.18 1.72 0.07 1.07 82 LEU : 1.50 2.06 0.14 0.99 83 SER : 1.96 2.50 0.67 1.48 84 VAL : 3.08 3.75 0.76 1.84 85 GLU- : 4.52 6.03 0.86 2.86 86 PRO : 4.97 5.27 0.73 1.36 87 TYR : 4.70 5.74 0.54 2.92 88 SER : 4.55 5.08 0.77 1.70 89 GLN : 4.05 4.94 0.70 2.50 90 GLU- : 5.34 6.44 0.69 1.83 91 GLU- : 5.96 7.14 0.86 2.19 92 ALA : 5.66 5.67 0.62 0.89 93 GLU- : 6.37 6.87 0.66 1.75 94 ARG+ : 7.67 9.28 0.53 2.63 95 ALA : 7.78 7.89 0.67 0.89 96 ALA : 7.61 7.83 1.18 1.80 97 GLY : 8.53 8.73 0.87 1.26 98 MET : 10.21 11.13 1.03 2.98 99 GLY : 11.90 12.10 1.06 1.39 100 SER : 13.55 13.84 0.95 1.80 101 TYR : 15.33 16.55 0.91 3.48 102 VAL : 17.39 17.62 0.00 0.00