Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.58 7 8.4 0.41 0 1.8 0.14 0 25.0 3.83 2 1.60 8 8.3 0.41 0 2.7 0.20 0 16.2 2.61 3 1.64 7 8.6 0.44 0 2.4 0.10 0 20.9 3.04 4 1.64 8 8.5 0.41 0 2.3 0.12 0 24.7 3.80 5 1.70 7 7.8 0.42 0 2.7 0.13 0 21.9 4.69 6 1.71 6 8.3 0.40 0 3.0 0.16 0 23.9 3.44 7 1.78 7 8.8 0.40 0 2.6 0.12 0 31.6 4.39 8 1.84 10 8.8 0.43 0 2.2 0.13 0 27.5 3.68 9 1.87 10 9.2 0.44 0 2.3 0.11 0 28.2 3.83 10 1.87 8 8.4 0.40 0 2.7 0.16 0 26.4 3.90 11 1.88 11 8.4 0.46 0 2.2 0.15 0 22.3 4.44 12 1.88 9 9.1 0.43 0 2.1 0.13 0 28.7 3.99 13 1.88 11 8.9 0.42 0 2.6 0.15 0 32.3 3.83 14 1.89 11 9.6 0.42 0 2.3 0.11 0 18.4 3.05 15 1.90 12 9.5 0.44 0 2.5 0.12 1 36.3 5.65 16 1.90 8 8.7 0.42 0 3.0 0.17 0 25.9 4.31 17 1.90 9 8.9 0.44 1 2.1 0.26 0 25.5 4.13 18 1.91 9 8.8 0.47 0 2.5 0.14 0 26.2 4.40 19 1.93 7 8.6 0.56 0 2.6 0.13 0 20.0 3.55 20 1.93 8 9.1 0.65 0 2.4 0.12 0 26.9 4.02 Ave 1.81 9 8.7 0.44 0 2.5 0.14 0 25.5 3.93 +/- 0.12 2 0.4 0.06 0 0.3 0.03 0 4.7 0.64 Min 1.58 6 7.8 0.40 0 1.8 0.10 0 16.2 2.61 Max 1.93 12 9.6 0.65 1 3.0 0.26 1 36.3 5.65 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 ILE 61 - HB ILE 61 2.74 17 0.21 0.28 +++*++ ++ +++++ ++++ Upper HA LYS+ 73 - HB3 LYS+ 73 2.59 5 0.19 0.35 + * + + + Upper HB3 LEU 54 - HN ALA 55 3.58 2 0.10 0.39 * + Upper HB2 LEU 50 - HN HIS 51 3.98 1 0.04 0.22 * Upper HN ASP- 36 - HB3 ASP- 36 2.96 2 0.06 0.47 + * Upper HN ASP- 42 - HB3 ASP- 42 3.14 2 0.07 0.24 + * Upper HB VAL 84 - HN GLU- 85 3.42 2 0.08 0.33 + * Upper HB3 PRO 37 - HN ASN 38 3.33 1 0.05 0.20 * Upper HA THR 68 - HB THR 68 2.77 7 0.19 0.30 + + *++ ++ Upper HB2 SER 63 - HN THR 64 4.17 1 0.15 0.21 * Upper HA1 GLY 48 - HN LEU 50 3.89 1 0.04 0.35 * Upper HB2 ARG+ 52 - HN CYS 53 3.67 4 0.07 0.30 + * ++ Upper HN CYS 56 - HA ALA 57 3.76 15 0.23 0.28 +++++ ++ ++* +++++ Upper HN TYR 59 - HB3 TYR 59 3.17 2 0.06 0.38 * + Upper HA LYS+ 73 - HB2 LYS+ 73 2.59 5 0.09 0.39 + * + + + Upper HN GLU- 40 - HB3 GLU- 40 2.93 5 0.14 0.56 + + ++ * Upper HB2 LEU 54 - HG LEU 54 2.74 2 0.09 0.22 + * Upper HB3 LEU 54 - HG LEU 54 2.74 1 0.15 0.20 * Upper HA LYS+ 73 - HG3 LYS+ 73 3.39 1 0.08 0.24 * Upper HA THR 68 - HG3 ARG+ 71 4.57 1 0.01 0.20 * Upper HG LEU 66 - HN LYS+ 67 4.23 2 0.12 0.65 + * Upper HN LEU 82 - HG LEU 82 3.76 2 0.03 0.43 * + Upper HA LYS+ 73 - HG2 LYS+ 73 3.39 1 0.12 0.32 * Upper HN GLN 81 - HG3 GLN 81 3.98 1 0.02 0.34 * Upper HB3 CYS 53 - HG LEU 66 5.19 1 0.10 0.22 * Upper HB3 CYS 53 - HZ PHE 70 3.33 9 0.18 0.27 + + + + + ++*+ Upper HA SER 88 - HN GLN 89 3.14 2 0.05 0.44 + * Upper HN GLU- 40 - HA GLU- 40 2.71 2 0.12 0.21 * + Upper HN ALA 39 - HN GLU- 40 3.48 1 0.02 0.29 * Upper HA PRO 37 - HN ASN 38 2.40 1 0.08 0.38 * Upper HN ASN 38 - HB3 ASN 38 3.17 3 0.10 0.23 + + * Upper HA LEU 50 - HN HIS 51 3.33 7 0.11 0.27 ++++ + + * Upper HN ILE 61 - HB ILE 61 3.11 2 0.04 0.38 * + Upper HN VAL 84 - HN GLU- 85 3.98 2 0.11 0.26 *+ Upper HB2 HIS 75 - HN LYS+ 76 3.61 20 0.27 0.39 +++++*++++++++++++++ Upper HB2 LEU 82 - HN SER 83 4.14 2 0.07 0.31 + * Upper HB3 ARG+ 52 - HN CYS 53 3.67 6 0.10 0.24 ++ + + + * Upper HA VAL 84 - HN GLU- 85 2.90 5 0.19 0.44 * + + + + Upper HG LEU 45 - HN LEU 50 4.17 2 0.05 0.33 + * Upper HN LEU 66 - HG LEU 66 4.07 18 0.37 0.43 +++++++++++*++ ++++ Upper HG LEU 54 - HN ALA 55 4.66 1 0.11 0.34 * Upper HE1 HIS 69 - HZ PHE 70 4.01 1 0.15 0.21 * Upper HE1 HIS 69 - HB3 HIS 75 3.42 1 0.17 0.22 * Upper HB3 HIS 51 - HD2 HIS 51 3.30 2 0.14 0.24 + * Upper HA ASP- 36 - QG PRO 37 5.02 1 0.02 0.31 * Upper QB PHE 41 - HN LEU 50 4.52 1 0.03 0.20 * VdW N ARG+ 52 - HG2 ARG+ 52 2.30 1 0.04 0.26 * Angle PSI LYS+ 73 314.00 334.00 1 3.76 5.65 * 46 violated distance constraints. 1 violated van der Waals constraint. 1 violated angle constraint. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.36 +/- 0.33 A (0.77..1.97 A) Average heavy atom RMSD to mean : 1.90 +/- 0.29 A (1.34..2.36 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 2.23 1.26 2.14 2.25 2.15 1.86 1.26 1.38 1.30 1.41 1.81 2.20 1.43 1.65 1.80 1.23 2.54 1.82 1.81 1.08 2 2.93 2.41 2.70 2.73 2.69 1.83 1.72 1.35 2.47 1.66 3.20 1.71 2.05 2.72 1.56 2.87 1.65 1.45 1.30 1.63 3 2.21 3.02 2.69 2.80 2.58 2.49 1.98 1.66 1.89 1.99 2.11 2.75 2.20 2.01 2.26 1.67 3.06 2.18 2.14 1.70 4 2.98 3.50 3.64 1.03 1.20 1.50 2.12 2.15 2.60 2.02 2.16 1.68 1.66 2.21 2.74 2.08 1.92 2.43 2.39 1.54 5 3.02 3.46 3.69 1.56 0.83 1.49 2.12 2.29 2.49 1.97 1.97 1.89 1.60 2.04 2.93 1.98 2.00 2.32 2.66 1.56 6 3.18 3.54 3.74 1.81 1.53 1.63 1.97 2.11 2.21 1.77 2.01 2.01 1.48 1.62 2.92 1.84 2.17 2.30 2.61 1.46 7 2.76 2.71 3.37 2.34 2.13 2.28 1.52 1.38 2.08 1.26 2.46 1.05 1.38 2.04 1.91 2.07 1.32 1.36 1.75 0.99 8 2.20 2.29 3.00 3.00 2.92 2.98 2.55 1.18 1.19 0.91 2.38 1.79 0.84 1.54 1.74 1.81 2.02 1.57 1.56 0.89 9 2.17 1.82 2.29 2.95 3.11 3.09 2.40 2.27 1.71 0.90 2.54 1.55 1.56 1.87 1.35 2.00 1.89 1.00 1.27 0.90 10 2.50 3.14 3.03 3.40 3.17 3.15 2.84 2.02 2.83 1.43 2.22 2.54 1.41 1.20 2.20 1.62 2.84 1.97 2.20 1.42 11 2.15 2.02 2.62 2.77 2.77 2.79 2.33 1.79 1.52 2.37 2.41 1.47 1.08 1.50 1.72 1.92 1.74 1.37 1.65 0.78 12 2.47 3.99 2.97 2.81 2.63 2.72 3.07 3.09 3.26 3.06 3.03 3.00 2.10 2.10 3.25 1.10 3.17 2.70 3.12 1.97 13 2.89 2.81 3.75 2.31 2.45 2.55 1.84 2.69 2.66 3.29 2.39 3.37 1.75 2.44 1.88 2.67 0.80 1.74 1.66 1.37 14 2.18 2.45 2.94 2.65 2.41 2.55 2.36 1.62 2.28 2.40 1.76 2.76 2.65 1.42 2.19 1.69 1.92 1.90 1.85 0.89 15 2.35 3.25 2.86 3.13 2.88 2.77 3.00 2.63 2.69 2.58 2.47 2.68 3.08 2.26 2.63 1.55 2.76 2.20 2.42 1.43 16 2.43 2.26 2.79 3.42 3.47 3.63 2.58 2.69 2.11 3.14 2.42 3.82 2.83 2.87 3.28 2.80 2.24 1.43 1.02 1.66 17 2.09 3.47 2.47 2.89 2.77 2.83 2.83 2.56 2.65 2.49 2.61 1.83 3.33 2.34 2.42 3.50 2.93 2.26 2.68 1.51 18 3.21 2.70 3.93 2.39 2.27 2.58 1.82 2.84 2.81 3.44 2.60 3.63 1.75 2.63 3.42 3.02 3.56 1.99 1.96 1.67 19 2.57 2.21 2.99 3.13 3.04 3.07 2.13 2.38 1.98 2.90 2.26 3.36 2.73 2.50 3.10 2.17 2.92 2.76 1.60 1.26 20 2.55 2.14 2.91 3.11 3.25 3.38 2.49 2.26 2.32 2.86 2.34 3.72 2.35 2.61 3.08 2.02 3.40 2.62 2.39 1.44 mean 1.65 2.07 2.34 2.06 1.98 2.09 1.58 1.59 1.55 2.08 1.35 2.35 1.90 1.44 2.03 2.10 1.98 2.08 1.80 1.90 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.76 +/- 0.40 A (1.23..2.54 A) (heavy): 2.57 +/- 0.37 A (2.09..3.21 A) Structure 2 (bb ): 2.12 +/- 0.59 A (1.30..3.20 A) (heavy): 2.83 +/- 0.61 A (1.82..3.99 A) Structure 3 (bb ): 2.22 +/- 0.45 A (1.26..3.06 A) (heavy): 3.06 +/- 0.50 A (2.21..3.93 A) Structure 4 (bb ): 2.07 +/- 0.49 A (1.03..2.74 A) (heavy): 2.83 +/- 0.55 A (1.56..3.64 A) Structure 5 (bb ): 2.07 +/- 0.56 A (0.83..2.93 A) (heavy): 2.76 +/- 0.60 A (1.53..3.69 A) Structure 6 (bb ): 2.01 +/- 0.52 A (0.83..2.92 A) (heavy): 2.85 +/- 0.57 A (1.53..3.74 A) Structure 7 (bb ): 1.71 +/- 0.40 A (1.05..2.49 A) (heavy): 2.52 +/- 0.41 A (1.82..3.37 A) Structure 8 (bb ): 1.64 +/- 0.42 A (0.84..2.38 A) (heavy): 2.51 +/- 0.42 A (1.62..3.09 A) Structure 9 (bb ): 1.64 +/- 0.45 A (0.90..2.54 A) (heavy): 2.48 +/- 0.47 A (1.52..3.26 A) Structure 10 (bb ): 1.98 +/- 0.51 A (1.19..2.84 A) (heavy): 2.87 +/- 0.39 A (2.02..3.44 A) Structure 11 (bb ): 1.59 +/- 0.39 A (0.90..2.41 A) (heavy): 2.37 +/- 0.39 A (1.52..3.03 A) Structure 12 (bb ): 2.41 +/- 0.56 A (1.10..3.25 A) (heavy): 3.07 +/- 0.52 A (1.83..3.99 A) Structure 13 (bb ): 1.93 +/- 0.57 A (0.80..3.00 A) (heavy): 2.72 +/- 0.51 A (1.75..3.75 A) Structure 14 (bb ): 1.66 +/- 0.36 A (0.84..2.20 A) (heavy): 2.43 +/- 0.33 A (1.62..2.94 A) Structure 15 (bb ): 2.00 +/- 0.46 A (1.20..2.76 A) (heavy): 2.84 +/- 0.34 A (2.26..3.42 A) Structure 16 (bb ): 2.13 +/- 0.62 A (1.02..3.25 A) (heavy): 2.87 +/- 0.55 A (2.02..3.82 A) Structure 17 (bb ): 2.04 +/- 0.54 A (1.10..2.93 A) (heavy): 2.79 +/- 0.49 A (1.83..3.56 A) Structure 18 (bb ): 2.15 +/- 0.61 A (0.80..3.17 A) (heavy): 2.84 +/- 0.59 A (1.75..3.93 A) Structure 19 (bb ): 1.87 +/- 0.45 A (1.00..2.70 A) (heavy): 2.66 +/- 0.41 A (1.98..3.36 A) Structure 20 (bb ): 1.98 +/- 0.56 A (1.02..3.12 A) (heavy): 2.73 +/- 0.48 A (2.02..3.72 A) Mean structure (bb ): 1.36 +/- 0.33 A (0.78..1.97 A) (heavy): 1.89 +/- 0.28 A (1.35..2.35 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 36 ASP- : 6.36 6.78 0.00 0.00 37 PRO : 5.62 5.44 0.72 1.22 38 ASN : 6.45 7.40 1.29 2.45 39 ALA : 5.08 5.09 0.67 1.12 40 GLU- : 3.83 4.48 0.63 1.53 41 PHE : 2.41 3.14 0.42 2.24 42 ASP- : 1.93 2.45 0.27 0.93 43 PRO : 1.99 2.31 0.23 0.34 44 ASP- : 2.14 2.83 0.25 0.93 45 LEU : 1.38 1.88 0.18 1.11 46 PRO : 1.33 1.28 0.14 0.22 47 GLY : 1.94 2.01 0.18 0.35 48 GLY : 1.48 1.56 0.26 0.41 49 GLY : 1.30 1.56 0.29 0.58 50 LEU : 1.17 1.70 0.24 0.94 51 HIS : 0.85 1.02 0.18 0.42 52 ARG+ : 0.82 2.39 0.07 1.86 53 CYS : 0.87 0.96 0.04 0.16 54 LEU : 1.07 1.34 0.03 0.65 55 ALA : 1.09 1.11 0.03 0.05 56 CYS : 0.98 1.03 0.04 0.12 57 ALA : 1.03 1.09 0.05 0.07 58 ARG+ : 0.93 1.93 0.06 1.67 59 TYR : 0.88 2.49 0.09 1.95 60 PHE : 0.90 1.15 0.07 0.84 61 ILE : 1.15 1.49 0.06 0.72 62 ASP- : 1.00 1.65 0.08 1.16 63 SER : 0.76 0.75 0.05 0.08 64 THR : 0.72 0.78 0.02 0.07 65 ASN : 0.71 0.91 0.02 0.17 66 LEU : 0.56 0.64 0.02 0.40 67 LYS+ : 0.50 1.17 0.02 1.08 68 THR : 0.53 0.65 0.02 0.13 69 HIS : 0.44 0.48 0.03 0.16 70 PHE : 0.40 0.90 0.04 0.73 71 ARG+ : 0.60 2.25 0.03 2.19 72 SER : 0.67 0.82 0.05 0.35 73 LYS+ : 0.95 2.04 0.03 1.28 74 ASP- : 0.99 1.40 0.03 0.62 75 HIS : 0.62 0.85 0.03 0.14 76 LYS+ : 0.59 1.02 0.05 0.54 77 LYS+ : 0.87 1.60 0.05 0.93 78 ARG+ : 0.88 1.90 0.06 1.41 79 LEU : 0.83 1.09 0.05 0.42 80 LYS+ : 0.99 1.94 0.07 1.47 81 GLN : 1.16 1.67 0.08 1.16 82 LEU : 1.30 1.88 0.16 1.17 83 SER : 1.68 2.14 0.69 1.49 84 VAL : 3.24 4.02 0.68 1.72 85 GLU- : 4.85 6.29 0.78 2.71 86 PRO : 5.67 6.11 0.67 1.35 87 TYR : 5.09 6.38 0.60 3.23 88 SER : 4.26 4.66 0.83 1.74 89 GLN : 3.16 3.87 0.76 2.55 90 GLU- : 4.27 5.60 0.79 2.09 91 GLU- : 5.23 6.59 0.90 2.44 92 ALA : 4.92 4.95 0.70 0.92 93 GLU- : 5.53 6.06 0.83 2.09 94 ARG+ : 7.20 8.79 0.64 3.07 95 ALA : 7.31 7.45 0.85 1.12 96 ALA : 7.00 7.29 1.21 1.81 97 GLY : 8.09 8.31 0.95 1.31 98 MET : 10.33 11.40 1.11 2.55 99 GLY : 12.15 12.28 1.13 1.48 100 SER : 13.32 13.44 0.90 1.64 101 TYR : 15.00 16.54 1.01 4.04 102 VAL : 16.71 16.83 0.00 0.00