Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.88 6 9.8 0.49 0 3.2 0.17 1 44.9 5.30 2 2.14 7 10.1 0.48 0 4.4 0.17 1 33.2 6.48 3 2.23 9 11.0 0.51 0 4.1 0.16 0 35.0 3.49 4 2.25 7 10.4 0.50 0 4.6 0.19 0 37.0 4.64 5 2.28 10 11.0 0.48 0 3.8 0.16 1 41.3 5.79 6 2.34 8 10.6 0.49 0 4.5 0.17 2 32.0 5.64 7 2.35 8 10.6 0.56 0 3.7 0.16 1 27.4 5.41 8 2.36 8 10.9 0.49 0 4.1 0.19 0 22.6 2.75 9 2.45 12 10.0 0.51 1 4.8 0.26 0 27.1 4.98 10 2.48 9 10.4 0.54 1 4.2 0.21 0 22.2 4.10 11 2.52 11 10.2 0.51 1 5.0 0.20 0 21.5 2.79 12 2.52 10 10.5 0.53 0 2.9 0.16 0 19.7 2.35 13 2.65 10 10.5 0.51 0 5.0 0.19 0 28.8 4.27 14 2.68 10 11.1 0.76 0 3.0 0.16 0 38.1 4.34 15 2.74 11 11.8 0.53 1 4.3 0.27 0 25.4 3.40 16 2.76 12 10.9 0.49 1 3.9 0.24 2 42.9 6.95 17 2.85 12 12.2 0.71 0 3.5 0.17 0 26.6 2.04 18 2.89 13 12.4 0.50 0 4.0 0.16 1 44.4 5.08 19 2.90 16 13.1 0.50 0 4.1 0.17 0 33.2 4.21 20 2.94 14 12.6 0.56 1 4.4 0.25 0 35.3 4.09 Ave 2.51 10 11.0 0.53 0 4.1 0.19 0 31.9 4.40 +/- 0.28 2 0.9 0.07 0 0.6 0.03 1 7.7 1.31 Min 1.88 6 9.8 0.48 0 2.9 0.16 0 19.7 2.04 Max 2.94 16 13.1 0.76 1 5.0 0.27 2 44.9 6.95 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.20 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 LEU 68 - HN LYS+ 69 3.70 1 0.07 0.28 * Upper HN VAL 4 - HB VAL 4 3.27 2 0.15 0.27 + * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 2 0.05 0.53 + * Upper HA LYS+ 32 - HB2 LEU 35 3.58 2 0.04 0.37 * + Upper HB2 LEU 35 - HN GLU- 36 4.10 2 0.03 0.27 * + Upper HN ASP- 44 - HB3 ASP- 44 3.21 1 0.01 0.26 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 7 0.11 0.37 + + +*+ + + Upper HN ASP- 55 - HA ASP- 55 2.68 1 0.03 0.20 * Upper HB2 LYS+ 58 - HN GLY 59 3.98 1 0.01 0.20 * Upper HB THR 62 - HN ASP- 63 3.89 1 0.15 0.21 * Upper HA SER 27 - HA2 GLY 64 4.48 2 0.10 0.27 *+ Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 1 0.07 0.25 * Upper HB2 ARG+ 74 - HN ASP- 75 3.21 1 0.07 0.32 * Upper HN ASP- 75 - HB2 ASP- 75 3.24 1 0.04 0.24 * Upper HN ASP- 75 - HB3 ASP- 75 3.24 1 0.05 0.22 * Upper HN ARG+ 47 - HA ALA 81 4.01 2 0.13 0.33 +* Upper HN ASP- 83 - HB3 ASP- 83 3.27 1 0.06 0.20 * Upper HN ASP- 52 - HB3 ASP- 52 3.42 1 0.04 0.50 * Upper HB2 ASP- 52 - HN GLY 53 3.24 2 0.11 0.42 * + Upper HA LYS+ 33 - HB3 GLU- 36 3.36 6 0.10 0.22 * + + + ++ Upper HB3 PRO 23 - HN MET 26 3.86 16 0.23 0.34 ++*+++ ++ + ++ +++++ Upper HN GLU- 8 - HB3 GLU- 8 3.14 2 0.04 0.38 + * Upper HA LEU 7 - HB3 GLU- 8 4.79 2 0.03 0.30 + * Upper HA LEU 7 - HB2 GLU- 8 4.79 2 0.07 0.76 * + Upper HB2 GLU- 8 - HN ILE 9 4.07 1 0.09 0.27 * Upper HA GLU- 3 - HG2 GLU- 3 3.21 3 0.05 0.36 * + + Upper HB3 PHE 16 - HD3 PRO 17 4.60 1 0.08 0.21 * Upper HG LEU 50 - HA TYR 77 5.50 1 0.03 0.27 * Upper HN GLN 56 - HG3 GLN 56 4.10 1 0.02 0.31 * Upper HA LYS+ 33 - HG2 GLU- 36 4.14 1 0.08 0.22 * Upper HA LYS+ 33 - HG3 GLU- 36 4.14 1 0.05 0.46 * Upper HB3 TYR 5 - QD1 LEU 7 5.94 1 0.03 0.23 * Upper QG2 THR 11 - QB ALA 13 6.01 1 0.01 0.29 * Upper HB3 GLN 56 - HN LEU 57 3.64 1 0.04 0.50 * Upper HB2 GLN 56 - HN LEU 57 3.64 4 0.09 0.29 + + * + Upper HB2 ASP- 6 - HN LEU 7 4.04 5 0.09 0.36 + ++ * + Upper HB3 ASP- 6 - HN LEU 7 4.04 4 0.10 0.31 + ++ * Upper HN ASP- 6 - HB3 ASP- 6 3.24 3 0.07 0.22 + + * Upper HN MET 26 - HN LEU 68 4.17 2 0.07 0.23 + * Upper HB2 ASN 12 - HN ALA 13 4.17 1 0.04 0.22 * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 1 0.02 0.31 * Upper HB ILE 9 - HN THR 10 3.95 1 0.05 0.25 * Upper HN ASP- 52 - HB2 ASP- 52 3.42 1 0.04 0.40 * Upper HN ASP- 55 - HB3 ASP- 55 3.52 13 0.25 0.40 ++++ + + + + *++++ Upper HA1 GLY 53 - HN ASP- 55 4.14 4 0.10 0.49 + +* + Upper HN GLN 56 - HB3 GLN 56 3.30 10 0.26 0.56 ++* +++ + + + + Upper HB2 ASP- 55 - HN GLN 56 3.95 18 0.45 0.56 ++++ + ++++++++++++* Upper HA PHE 51 - HN GLN 56 3.70 16 0.26 0.46 ++ + +*+++++++++ ++ Upper HN ASN 12 - HB3 ASN 12 3.52 1 0.02 0.31 * Upper HB THR 11 - HN ASN 12 2.90 1 0.09 0.26 * Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.03 0.52 * Upper HA LEU 61 - HN THR 62 2.96 7 0.16 0.31 + +++ + + * Upper HB THR 41 - HN THR 42 3.21 1 0.03 0.29 * Upper HB THR 10 - HN THR 11 2.83 6 0.14 0.29 +* + + + + Upper HA ASP- 52 - HN GLY 53 3.30 1 0.02 0.35 * Upper HN GLY 53 - HN ASP- 54 3.39 2 0.03 0.30 * + Upper HN SER 27 - HN LEU 28 4.26 3 0.15 0.22 + * + Upper HN GLU- 8 - HB2 GLU- 8 3.14 2 0.02 0.24 * + Upper HN TYR 5 - HN ALA 24 3.95 1 0.04 0.25 * Upper HN ASP- 54 - HN GLN 56 3.39 3 0.04 0.27 * + + Upper HN LEU 50 - HN LEU 61 4.01 2 0.09 0.35 + * Upper HN PHE 51 - HA LEU 57 5.00 1 0.04 0.24 * Upper HA LYS+ 34 - HN LEU 37 3.21 1 0.09 0.20 * Upper HN THR 11 - HB THR 11 3.30 1 0.09 0.22 * Upper HN ALA 13 - HN THR 14 2.86 1 0.01 0.22 * Upper HB3 ASP- 55 - HN GLN 56 3.95 5 0.18 0.31 +++ + * Upper HN GLN 56 - HB2 GLN 56 3.30 1 0.06 0.22 * Upper HN ASP- 52 - HN GLN 56 2.40 4 0.13 0.27 * + + + Upper HN GLY 53 - QE TYR 77 7.23 1 0.01 0.21 * Upper QB ASP- 54 - HN GLN 56 4.71 2 0.03 0.32 * + Angle PSI TYR 5 112.00 140.00 1 2.71 6.48 * Angle PSI LEU 7 129.00 155.00 4 2.09 6.95 + ++ * Angle PHI GLU- 8 213.00 249.00 2 1.56 5.70 + * Angle PHI LEU 50 223.00 251.00 1 0.76 5.08 * Angle PHI LEU 57 278.00 302.00 1 1.01 5.41 * 70 violated distance constraints. 5 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.55 +/- 0.14 A (0.39..0.95 A) Average heavy atom RMSD to mean : 1.09 +/- 0.14 A (0.89..1.38 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 1..85.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.66 0.58 0.66 0.69 0.52 0.78 0.62 0.78 0.90 0.75 0.66 0.66 0.55 0.76 0.65 0.70 0.99 0.98 0.65 0.42 2 1.30 0.58 0.94 0.86 0.65 0.83 0.79 0.82 0.93 0.87 0.73 0.75 0.77 0.92 0.94 0.69 1.23 1.02 0.72 0.59 3 1.33 1.33 0.73 0.65 0.50 0.85 0.56 0.74 0.85 0.69 0.58 0.66 0.65 0.81 0.77 0.56 1.17 0.92 0.67 0.43 4 1.27 1.53 1.43 0.80 0.71 0.89 0.58 0.75 0.86 0.70 0.73 0.83 0.66 0.78 0.70 0.71 1.02 1.03 0.79 0.53 5 1.34 1.64 1.46 1.47 0.73 0.81 0.69 0.88 0.84 0.78 0.76 0.79 0.80 0.88 0.89 0.74 1.31 1.14 0.77 0.60 6 1.17 1.44 1.34 1.29 1.40 0.75 0.57 0.67 0.84 0.67 0.60 0.61 0.65 0.74 0.68 0.59 1.04 0.95 0.67 0.39 7 1.74 1.70 1.90 1.72 1.67 1.75 0.85 0.73 0.69 0.72 0.82 0.64 0.77 0.69 0.97 0.78 1.21 1.16 0.83 0.60 8 1.31 1.52 1.47 1.37 1.47 1.29 1.76 0.72 0.73 0.65 0.47 0.74 0.73 0.83 0.81 0.51 1.21 1.03 0.73 0.46 9 1.49 1.34 1.38 1.48 1.62 1.44 1.71 1.59 0.68 0.53 0.80 0.47 0.65 0.74 0.87 0.65 1.13 1.12 0.83 0.51 10 1.76 1.71 1.82 1.68 1.69 1.71 1.18 1.70 1.54 0.53 0.75 0.65 0.87 0.84 1.03 0.67 1.41 1.13 0.89 0.63 11 1.45 1.46 1.47 1.41 1.52 1.53 1.57 1.55 1.27 1.45 0.64 0.48 0.74 0.64 0.75 0.64 1.10 0.97 0.81 0.44 12 1.56 1.43 1.51 1.67 1.82 1.56 1.77 1.49 1.72 1.63 1.60 0.78 0.72 0.82 0.71 0.50 1.15 0.98 0.75 0.47 13 1.38 1.30 1.36 1.45 1.54 1.40 1.53 1.56 1.09 1.47 1.17 1.55 0.67 0.61 0.81 0.73 1.05 1.03 0.73 0.44 14 1.18 1.42 1.55 1.36 1.52 1.32 1.74 1.37 1.43 1.72 1.52 1.73 1.49 0.80 0.72 0.61 1.00 1.02 0.76 0.47 15 1.59 1.58 1.56 1.54 1.72 1.65 1.51 1.76 1.48 1.61 1.42 1.70 1.20 1.70 0.69 0.85 0.89 1.00 0.87 0.54 16 1.31 1.57 1.57 1.32 1.63 1.32 1.92 1.47 1.57 1.82 1.47 1.65 1.57 1.30 1.73 0.82 0.69 1.01 0.90 0.57 17 1.56 1.36 1.51 1.53 1.75 1.56 1.63 1.45 1.51 1.54 1.52 1.24 1.51 1.62 1.76 1.66 1.24 0.98 0.70 0.45 18 1.62 1.83 1.93 1.51 2.05 1.60 2.02 1.81 1.80 2.09 1.78 1.88 1.70 1.55 1.78 1.34 2.05 1.24 1.26 0.95 19 1.55 1.60 1.59 1.61 1.95 1.60 1.94 1.67 1.80 1.93 1.63 1.59 1.62 1.68 1.66 1.66 1.73 1.75 1.04 0.85 20 1.50 1.65 1.63 1.63 1.66 1.51 1.80 1.55 1.80 1.74 1.78 1.65 1.73 1.68 1.96 1.69 1.62 1.99 1.83 0.57 mean 0.89 0.99 1.03 0.96 1.16 0.93 1.27 1.03 1.03 1.22 0.98 1.14 0.91 1.01 1.16 1.06 1.10 1.38 1.25 1.26 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.71 +/- 0.13 A (0.52..0.99 A) (heavy): 1.44 +/- 0.17 A (1.17..1.76 A) Structure 2 (bb ): 0.83 +/- 0.15 A (0.58..1.23 A) (heavy): 1.51 +/- 0.15 A (1.30..1.83 A) Structure 3 (bb ): 0.71 +/- 0.16 A (0.50..1.17 A) (heavy): 1.53 +/- 0.18 A (1.33..1.93 A) Structure 4 (bb ): 0.78 +/- 0.12 A (0.58..1.03 A) (heavy): 1.49 +/- 0.13 A (1.27..1.72 A) Structure 5 (bb ): 0.83 +/- 0.16 A (0.65..1.31 A) (heavy): 1.63 +/- 0.18 A (1.34..2.05 A) Structure 6 (bb ): 0.69 +/- 0.14 A (0.50..1.04 A) (heavy): 1.47 +/- 0.16 A (1.17..1.75 A) Structure 7 (bb ): 0.83 +/- 0.15 A (0.64..1.21 A) (heavy): 1.71 +/- 0.19 A (1.18..2.02 A) Structure 8 (bb ): 0.73 +/- 0.18 A (0.47..1.21 A) (heavy): 1.53 +/- 0.15 A (1.29..1.81 A) Structure 9 (bb ): 0.77 +/- 0.16 A (0.47..1.13 A) (heavy): 1.53 +/- 0.19 A (1.09..1.80 A) Structure 10 (bb ): 0.85 +/- 0.20 A (0.53..1.41 A) (heavy): 1.67 +/- 0.19 A (1.18..2.09 A) Structure 11 (bb ): 0.72 +/- 0.15 A (0.48..1.10 A) (heavy): 1.50 +/- 0.15 A (1.17..1.78 A) Structure 12 (bb ): 0.73 +/- 0.16 A (0.47..1.15 A) (heavy): 1.62 +/- 0.15 A (1.24..1.88 A) Structure 13 (bb ): 0.72 +/- 0.15 A (0.47..1.05 A) (heavy): 1.45 +/- 0.17 A (1.09..1.73 A) Structure 14 (bb ): 0.75 +/- 0.12 A (0.55..1.02 A) (heavy): 1.52 +/- 0.17 A (1.18..1.74 A) Structure 15 (bb ): 0.80 +/- 0.10 A (0.61..1.00 A) (heavy): 1.63 +/- 0.16 A (1.20..1.96 A) Structure 16 (bb ): 0.81 +/- 0.12 A (0.65..1.03 A) (heavy): 1.56 +/- 0.18 A (1.30..1.92 A) Structure 17 (bb ): 0.72 +/- 0.17 A (0.50..1.24 A) (heavy): 1.58 +/- 0.17 A (1.24..2.05 A) Structure 18 (bb ): 1.12 +/- 0.17 A (0.69..1.41 A) (heavy): 1.79 +/- 0.21 A (1.34..2.09 A) Structure 19 (bb ): 1.04 +/- 0.08 A (0.92..1.24 A) (heavy): 1.70 +/- 0.13 A (1.55..1.95 A) Structure 20 (bb ): 0.81 +/- 0.15 A (0.65..1.26 A) (heavy): 1.71 +/- 0.13 A (1.50..1.99 A) Mean structure (bb ): 0.55 +/- 0.14 A (0.39..0.95 A) (heavy): 1.09 +/- 0.14 A (0.89..1.38 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.38 1.99 0.00 0.00 2 THR : 0.86 1.34 0.14 0.76 3 GLU- : 0.43 1.20 0.19 1.05 4 VAL : 0.28 0.36 0.08 0.13 5 TYR : 0.31 2.10 0.06 2.08 6 ASP- : 0.36 1.33 0.10 1.24 7 LEU : 0.36 0.96 0.05 1.04 8 GLU- : 0.34 0.92 0.05 0.85 9 ILE : 0.34 0.67 0.08 0.39 10 THR : 0.33 0.71 0.11 0.62 11 THR : 0.33 0.36 0.06 0.14 12 ASN : 0.39 0.59 0.11 0.41 13 ALA : 0.64 0.72 0.16 0.25 14 THR : 0.53 0.59 0.07 0.23 15 ASP- : 0.47 0.93 0.06 0.66 16 PHE : 0.41 2.15 0.07 2.15 17 PRO : 0.38 0.46 0.03 0.05 18 MET : 0.34 0.77 0.03 0.58 19 GLU- : 0.44 1.04 0.03 0.87 20 LYS+ : 0.41 1.11 0.06 0.91 21 LYS+ : 0.41 1.07 0.07 1.02 22 TYR : 0.36 1.01 0.07 0.78 23 PRO : 0.35 0.38 0.04 0.07 24 ALA : 0.41 0.45 0.04 0.06 25 GLY : 0.31 0.33 0.03 0.05 26 MET : 0.30 0.77 0.06 0.55 27 SER : 0.32 0.39 0.04 0.12 28 LEU : 0.33 0.51 0.03 0.33 29 ASN : 0.40 1.03 0.04 0.94 30 ASP- : 0.42 0.78 0.04 0.56 31 LEU : 0.37 0.75 0.04 0.63 32 LYS+ : 0.35 1.07 0.04 1.17 33 LYS+ : 0.35 0.64 0.02 0.48 34 LYS+ : 0.38 0.89 0.01 0.72 35 LEU : 0.38 0.63 0.01 0.40 36 GLU- : 0.37 1.19 0.02 1.07 37 LEU : 0.41 0.50 0.03 0.11 38 VAL : 0.45 0.51 0.04 0.10 39 VAL : 0.41 0.45 0.03 0.11 40 GLY : 0.40 0.41 0.04 0.06 41 THR : 0.40 0.51 0.07 0.22 42 THR : 0.44 0.53 0.09 0.24 43 VAL : 0.52 0.61 0.04 0.11 44 ASP- : 0.53 0.88 0.03 0.61 45 SER : 0.41 0.45 0.04 0.07 46 MET : 0.37 1.00 0.06 0.88 47 ARG+ : 0.34 1.17 0.04 1.17 48 ILE : 0.32 0.58 0.05 0.46 49 GLN : 0.27 0.75 0.03 0.71 50 LEU : 0.31 0.66 0.06 0.48 51 PHE : 0.33 1.00 0.12 0.89 52 ASP- : 0.59 1.52 0.35 1.39 53 GLY : 1.28 1.38 0.42 0.66 54 ASP- : 1.48 2.64 0.66 1.44 55 ASP- : 0.79 1.33 0.32 0.73 56 GLN : 0.54 1.53 0.12 1.24 57 LEU : 0.61 0.84 0.08 0.44 58 LYS+ : 0.46 1.20 0.07 0.91 59 GLY : 0.56 0.58 0.15 0.22 60 GLU- : 0.45 0.93 0.07 0.79 61 LEU : 0.41 1.10 0.08 0.87 62 THR : 0.55 0.70 0.05 0.09 63 ASP- : 0.45 0.89 0.27 0.84 64 GLY : 0.45 0.45 0.17 0.18 65 ALA : 0.54 0.59 0.03 0.05 66 LYS+ : 0.43 0.79 0.04 0.60 67 SER : 0.37 0.44 0.04 0.16 68 LEU : 0.38 0.69 0.02 0.43 69 LYS+ : 0.40 0.87 0.02 0.66 70 ASP- : 0.41 0.80 0.02 0.56 71 LEU : 0.42 0.56 0.02 0.26 72 GLY : 0.44 0.48 0.06 0.14 73 VAL : 0.42 0.64 0.17 0.44 74 ARG+ : 0.38 1.55 0.14 1.45 75 ASP- : 0.31 1.17 0.05 1.12 76 GLY : 0.26 0.28 0.03 0.06 77 TYR : 0.27 0.95 0.04 0.87 78 ARG+ : 0.29 1.72 0.05 1.82 79 ILE : 0.30 0.50 0.04 0.39 80 HIS : 0.30 0.31 0.05 0.13 81 ALA : 0.30 0.32 0.05 0.07 82 VAL : 0.33 0.41 0.05 0.19 83 ASP- : 0.44 0.95 0.04 0.72 84 VAL : 0.55 0.82 0.04 0.50 85 THR : 0.77 0.84 0.04 0.12 86 GLY : 1.01 1.08 0.08 0.11 87 GLY : 1.35 1.67 0.30 0.73 88 ASN : 1.50 1.89 0.68 1.55 89 GLU- : 3.35 4.24 0.60 1.74 90 ASP- : 4.33 4.68 0.00 0.00