Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.15 9 9.5 0.45 0 4.0 0.17 0 33.9 3.66 2 2.16 8 9.9 0.51 0 3.7 0.19 0 21.9 2.55 3 2.28 8 9.7 0.51 1 3.7 0.21 0 17.6 2.01 4 2.34 11 10.6 0.45 0 3.3 0.17 0 23.9 2.37 5 2.36 13 10.6 0.54 0 3.1 0.17 0 23.7 3.10 6 2.38 6 9.7 0.68 0 3.1 0.17 0 18.4 1.90 7 2.40 11 11.9 0.47 0 4.3 0.16 0 25.6 2.62 8 2.50 12 11.1 0.47 0 4.5 0.20 0 37.0 3.57 9 2.63 7 11.0 0.65 1 3.9 0.29 0 31.4 4.66 10 2.64 11 12.6 0.47 0 4.6 0.16 0 32.3 4.19 11 2.72 15 11.3 0.48 0 3.6 0.17 0 32.0 4.27 12 2.74 12 12.1 0.51 0 4.6 0.17 0 27.8 3.40 13 2.75 9 11.5 0.51 1 5.0 0.20 0 28.8 3.22 14 2.78 12 11.5 0.68 0 3.9 0.18 0 17.0 2.37 15 2.78 11 10.6 0.67 1 4.1 0.21 1 27.0 6.21 16 2.81 8 10.0 0.81 3 3.8 0.31 0 24.4 4.18 17 2.86 8 10.4 0.78 2 3.9 0.27 0 27.7 3.21 18 2.91 15 11.6 0.75 0 3.2 0.16 0 30.1 3.26 19 2.98 9 10.3 0.47 1 5.0 0.44 0 36.5 3.29 20 3.01 17 12.2 0.67 0 4.6 0.17 1 41.8 5.38 Ave 2.61 11 10.9 0.58 1 4.0 0.21 0 27.9 3.47 +/- 0.26 3 0.9 0.12 1 0.6 0.07 0 6.5 1.08 Min 2.15 6 9.5 0.45 0 3.1 0.16 0 17.0 1.90 Max 3.01 17 12.6 0.81 3 5.0 0.44 1 41.8 6.21 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 HA THR 11 - HB THR 11 2.80 1 0.13 0.21 * Upper HA THR 62 - HB THR 62 2.83 1 0.01 0.22 * Upper HB2 LEU 68 - HN LYS+ 69 3.70 2 0.03 0.30 * + Upper HN VAL 4 - HB VAL 4 3.27 2 0.14 0.26 + * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 2 0.04 0.37 + * Upper HA LYS+ 32 - HB3 LEU 35 3.58 1 0.08 0.20 * Upper HB2 LEU 35 - HN GLU- 36 4.10 1 0.01 0.25 * Upper HB THR 41 - HN THR 42 3.21 5 0.08 0.28 + + + + * Upper HA SER 45 - HN MET 46 3.21 1 0.01 0.26 * Upper HN ASP- 54 - HB3 ASP- 54 3.45 12 0.22 0.37 ++ ++ + ++++++ * Upper HN GLN 56 - HB3 GLN 56 3.30 16 0.38 0.68 +++++++ + +++*+ +++ Upper HB3 LYS+ 58 - HN GLY 59 3.45 1 0.03 0.42 * Upper HB2 LYS+ 58 - HN GLY 59 3.45 1 0.05 0.48 * Upper HA SER 27 - HA2 GLY 64 4.48 3 0.11 0.25 * + + Upper HN LYS+ 66 - HB3 LYS+ 66 3.52 1 0.04 0.23 * Upper HN LYS+ 66 - HB2 LYS+ 66 3.52 2 0.06 0.25 * + Upper HN ASP- 75 - HB2 ASP- 75 3.24 2 0.05 0.23 + * Upper HN ARG+ 47 - HA ALA 81 4.01 3 0.13 0.24 + + * Upper HA ASP- 52 - HN GLY 53 3.30 5 0.09 0.35 +* + + + Upper HB2 ASP- 52 - HN GLY 53 3.24 3 0.10 0.42 * ++ Upper HA LYS+ 33 - HB3 GLU- 36 3.36 4 0.11 0.22 * ++ + Upper HA LYS+ 32 - HB2 LEU 35 3.58 1 0.02 0.39 * Upper HN GLU- 8 - HB3 GLU- 8 3.14 2 0.04 0.40 * + Upper HA LEU 7 - HB3 GLU- 8 4.79 2 0.03 0.35 * + Upper HA LEU 7 - HB2 GLU- 8 4.79 2 0.07 0.75 + * Upper HA GLU- 3 - HG2 GLU- 3 3.21 3 0.05 0.36 * ++ Upper HB3 PHE 16 - HD3 PRO 17 4.60 2 0.06 0.22 * + Upper HN GLN 56 - HG2 GLN 56 4.10 2 0.03 0.33 * + Upper HN GLN 56 - HG3 GLN 56 4.10 4 0.08 0.49 + +* + Upper HG LEU 57 - HA2 GLY 59 5.50 1 0.01 0.22 * Upper HG LEU 57 - HA LYS+ 58 5.50 1 0.01 0.22 * Upper HN ASP- 6 - HB3 ASP- 75 4.42 1 0.02 0.21 * Upper HA LYS+ 33 - HG3 GLU- 36 4.14 2 0.05 0.41 * + Upper HA LYS+ 66 - HG2 LYS+ 66 3.76 1 0.01 0.29 * Upper HN HIS 80 - HN ALA 81 4.32 2 0.11 0.22 * + Upper HB2 GLN 56 - HN LEU 57 3.64 6 0.12 0.34 ++ + + * + Upper HN TYR 5 - HN ALA 24 3.95 1 0.03 0.23 * Upper HB2 ASP- 6 - HN LEU 7 4.04 7 0.12 0.32 ++ + + + * + Upper HB3 ASP- 6 - HN LEU 7 4.04 6 0.12 0.32 ++ + + * + Upper HN ASP- 6 - HB3 ASP- 6 3.24 1 0.04 0.22 * Upper HN ASP- 6 - HN TYR 77 4.91 2 0.06 0.21 + * Upper HB THR 62 - HN ASP- 63 3.89 4 0.21 0.67 + ++ * Upper HN ALA 24 - HN MET 26 4.10 2 0.13 0.21 * + Upper HB3 SER 45 - HN MET 46 4.10 1 0.02 0.31 * Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 2 0.04 0.38 * + Upper HN ASP- 55 - HB3 ASP- 55 3.52 8 0.17 0.47 + ++ *++ + + Upper HN ASP- 55 - HA ASP- 55 2.68 3 0.07 0.21 + + * Upper HA1 GLY 53 - HN ASP- 55 4.14 1 0.03 0.28 * Upper HB3 LEU 68 - HN LYS+ 69 3.70 3 0.10 0.44 + * + Upper HB2 ASP- 55 - HN GLN 56 3.95 11 0.28 0.51 +++++ +++ *+ + Upper HA PHE 51 - HN GLN 56 3.70 16 0.27 0.47 ++*++ ++++++ +++++ Upper HB THR 11 - HN ASN 12 2.90 1 0.07 0.22 * Upper HB2 GLU- 36 - HN LEU 37 3.61 1 0.03 0.54 * Upper HN SER 45 - HB2 SER 45 3.27 1 0.02 0.34 * Upper HN SER 67 - HN LYS+ 69 4.51 2 0.07 0.23 + * Upper HA LEU 61 - HN THR 62 2.96 5 0.12 0.26 + + +* + Upper HB THR 10 - HN THR 11 2.83 2 0.09 0.27 *+ Upper HN SER 27 - HN LEU 28 4.26 1 0.11 0.22 * Upper HN GLU- 8 - HB2 GLU- 8 3.14 1 0.02 0.25 * Upper HN ASP- 54 - HN GLN 56 3.39 5 0.06 0.25 ++ *+ + Upper HN LEU 50 - HN LEU 61 4.01 4 0.12 0.46 + * + + Upper HN GLY 53 - HN ASP- 54 3.39 1 0.04 0.32 * Upper QA GLY 87 - HN ASP- 90 6.38 1 0.03 0.23 * Upper HA LYS+ 34 - HN LEU 37 3.21 1 0.09 0.21 * Upper HB3 ASP- 55 - HN GLN 56 3.95 4 0.15 0.32 +* + + Upper HN GLN 56 - HB2 GLN 56 3.30 2 0.09 0.81 *+ Upper HN ASP- 52 - HN GLN 56 2.40 2 0.13 0.25 * + Upper HB2 TYR 5 - HN TYR 22 5.50 1 0.01 0.20 * Upper HB3 TYR 5 - HN TYR 22 5.50 1 0.02 0.21 * Upper QB ASP- 54 - HN GLN 56 4.71 2 0.04 0.33 + * Upper HN GLN 56 - QB GLN 56 3.05 1 0.03 0.22 * Upper HN GLN 56 - QG GLN 56 3.53 3 0.06 0.39 + + * Upper QB LEU 68 - HN LYS+ 69 3.33 1 0.02 0.25 * Angle PSI THR 11 144.00 166.00 1 0.96 5.38 * Angle PHI THR 62 83.00 103.00 1 0.56 6.21 * 73 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.63 +/- 0.11 A (0.47..0.93 A) Average heavy atom RMSD to mean : 1.24 +/- 0.17 A (1.02..1.79 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 1.08 0.97 1.00 0.88 1.07 1.01 0.66 0.87 1.00 0.92 1.26 0.90 1.15 1.11 0.82 1.13 1.22 0.68 1.09 0.74 2 1.67 0.52 0.86 0.78 0.63 0.71 1.03 0.74 0.90 0.74 1.06 0.92 0.78 0.80 0.86 0.73 0.72 1.00 0.94 0.52 3 1.67 1.29 0.70 0.80 0.66 0.82 0.94 0.66 0.83 0.75 1.02 0.79 0.80 0.85 0.82 0.81 0.93 0.95 1.00 0.50 4 1.93 1.76 1.70 0.92 0.99 1.10 0.98 0.68 0.93 0.91 1.00 0.94 0.97 1.17 0.92 0.99 1.20 1.02 1.19 0.71 5 1.65 1.47 1.54 1.74 0.78 0.90 0.91 0.68 0.99 0.90 1.25 0.97 0.94 0.75 0.83 0.89 0.93 0.84 0.80 0.58 6 1.91 1.49 1.36 1.83 1.65 0.56 0.97 0.70 0.96 0.70 1.18 0.90 0.78 0.62 0.85 0.82 0.60 1.03 0.92 0.52 7 1.75 1.51 1.47 1.89 1.69 1.20 0.86 0.84 0.97 0.79 1.19 0.91 0.82 0.74 0.88 0.80 0.60 0.94 0.98 0.57 8 1.53 1.77 1.91 1.85 1.82 1.93 1.92 0.78 0.89 0.91 1.14 0.69 1.02 1.11 0.77 1.00 1.07 0.62 1.15 0.65 9 1.76 1.63 1.68 1.39 1.52 1.68 1.76 1.54 0.75 0.83 1.01 0.84 0.81 0.87 0.74 0.80 0.95 0.87 1.01 0.47 10 2.03 1.99 1.91 1.96 2.04 2.04 2.03 2.16 1.98 0.84 0.83 0.95 0.86 1.03 0.90 0.87 1.01 0.95 1.09 0.64 11 1.75 1.45 1.62 1.94 1.72 1.53 1.59 1.78 1.70 2.05 1.15 0.85 0.83 0.85 0.80 0.95 0.77 0.88 0.94 0.55 12 2.14 2.20 2.23 2.21 2.33 2.22 2.30 2.18 2.15 1.65 2.28 1.14 1.10 1.38 1.11 1.16 1.30 1.12 1.40 0.93 13 1.68 1.52 1.67 1.72 1.84 1.78 1.67 1.44 1.59 2.15 1.65 2.26 0.99 1.04 0.97 1.07 1.16 0.74 1.25 0.68 14 1.94 1.51 1.58 1.76 1.61 1.58 1.60 2.09 1.82 2.06 1.80 2.37 1.87 0.90 0.77 0.70 0.88 1.09 0.95 0.62 15 1.96 1.59 1.49 2.11 1.53 1.35 1.49 2.00 1.80 2.08 1.65 2.38 1.82 1.70 1.06 0.82 0.73 1.10 0.84 0.67 16 1.66 1.52 1.69 1.84 1.58 1.65 1.72 1.70 1.63 2.02 1.61 2.14 1.82 1.44 1.78 0.83 0.94 0.87 0.82 0.57 17 1.98 1.67 1.81 1.72 1.85 1.83 1.85 1.79 1.58 2.08 1.94 2.28 1.77 1.59 1.80 1.50 0.79 1.05 0.84 0.61 18 2.11 1.64 1.72 2.02 1.91 1.44 1.58 1.76 1.62 2.18 1.52 2.36 1.72 1.95 1.53 1.84 1.62 1.11 0.88 0.68 19 1.61 1.79 1.86 1.74 1.78 1.97 1.88 1.37 1.55 2.14 1.76 2.15 1.45 2.05 2.00 1.80 1.79 1.82 1.06 0.67 20 2.01 1.76 1.74 1.86 1.68 1.80 1.85 2.07 1.87 2.19 1.88 2.59 2.02 1.47 1.76 1.66 1.64 1.92 2.02 0.76 mean 1.28 1.02 1.07 1.29 1.15 1.11 1.14 1.28 1.09 1.55 1.17 1.79 1.19 1.22 1.23 1.12 1.23 1.26 1.27 1.36 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.99 +/- 0.16 A (0.66..1.26 A) (heavy): 1.83 +/- 0.18 A (1.53..2.14 A) Structure 2 (bb ): 0.83 +/- 0.15 A (0.52..1.08 A) (heavy): 1.64 +/- 0.21 A (1.29..2.20 A) Structure 3 (bb ): 0.82 +/- 0.13 A (0.52..1.02 A) (heavy): 1.68 +/- 0.22 A (1.29..2.23 A) Structure 4 (bb ): 0.97 +/- 0.14 A (0.68..1.20 A) (heavy): 1.84 +/- 0.18 A (1.39..2.21 A) Structure 5 (bb ): 0.88 +/- 0.12 A (0.68..1.25 A) (heavy): 1.73 +/- 0.21 A (1.47..2.33 A) Structure 6 (bb ): 0.83 +/- 0.18 A (0.56..1.18 A) (heavy): 1.70 +/- 0.26 A (1.20..2.22 A) Structure 7 (bb ): 0.86 +/- 0.15 A (0.56..1.19 A) (heavy): 1.72 +/- 0.24 A (1.20..2.30 A) Structure 8 (bb ): 0.92 +/- 0.16 A (0.62..1.15 A) (heavy): 1.82 +/- 0.23 A (1.37..2.18 A) Structure 9 (bb ): 0.81 +/- 0.11 A (0.66..1.01 A) (heavy): 1.70 +/- 0.18 A (1.39..2.15 A) Structure 10 (bb ): 0.92 +/- 0.09 A (0.75..1.09 A) (heavy): 2.04 +/- 0.12 A (1.65..2.19 A) Structure 11 (bb ): 0.86 +/- 0.10 A (0.70..1.15 A) (heavy): 1.75 +/- 0.20 A (1.45..2.28 A) Structure 12 (bb ): 1.15 +/- 0.14 A (0.83..1.40 A) (heavy): 2.23 +/- 0.18 A (1.65..2.59 A) Structure 13 (bb ): 0.95 +/- 0.14 A (0.69..1.25 A) (heavy): 1.76 +/- 0.21 A (1.44..2.26 A) Structure 14 (bb ): 0.90 +/- 0.13 A (0.70..1.15 A) (heavy): 1.78 +/- 0.25 A (1.44..2.37 A) Structure 15 (bb ): 0.94 +/- 0.19 A (0.62..1.38 A) (heavy): 1.78 +/- 0.26 A (1.35..2.38 A) Structure 16 (bb ): 0.87 +/- 0.10 A (0.74..1.11 A) (heavy): 1.72 +/- 0.17 A (1.44..2.14 A) Structure 17 (bb ): 0.90 +/- 0.13 A (0.70..1.16 A) (heavy): 1.79 +/- 0.19 A (1.50..2.28 A) Structure 18 (bb ): 0.94 +/- 0.21 A (0.60..1.30 A) (heavy): 1.80 +/- 0.25 A (1.44..2.36 A) Structure 19 (bb ): 0.94 +/- 0.15 A (0.62..1.12 A) (heavy): 1.82 +/- 0.21 A (1.37..2.15 A) Structure 20 (bb ): 1.01 +/- 0.16 A (0.80..1.40 A) (heavy): 1.88 +/- 0.24 A (1.47..2.59 A) Mean structure (bb ): 0.63 +/- 0.11 A (0.47..0.93 A) (heavy): 1.24 +/- 0.17 A (1.02..1.79 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.43 2.12 0.00 0.00 2 THR : 0.74 1.17 0.13 0.77 3 GLU- : 0.48 1.26 0.13 0.94 4 VAL : 0.33 0.38 0.06 0.12 5 TYR : 0.32 2.35 0.04 2.32 6 ASP- : 0.33 1.28 0.08 1.22 7 LEU : 0.32 0.96 0.03 0.96 8 GLU- : 0.31 0.92 0.03 0.90 9 ILE : 0.31 0.50 0.06 0.31 10 THR : 0.28 0.62 0.09 0.55 11 THR : 0.30 0.34 0.03 0.07 12 ASN : 0.41 0.77 0.04 0.67 13 ALA : 0.47 0.53 0.06 0.13 14 THR : 0.40 0.58 0.07 0.29 15 ASP- : 0.45 1.15 0.06 0.91 16 PHE : 0.49 2.32 0.09 2.23 17 PRO : 0.45 0.53 0.03 0.06 18 MET : 0.39 0.93 0.04 0.68 19 GLU- : 0.38 1.02 0.05 0.94 20 LYS+ : 0.33 0.92 0.05 0.76 21 LYS+ : 0.33 1.04 0.05 0.96 22 TYR : 0.39 1.02 0.07 0.81 23 PRO : 0.40 0.44 0.03 0.05 24 ALA : 0.42 0.45 0.03 0.06 25 GLY : 0.42 0.45 0.04 0.07 26 MET : 0.35 0.72 0.07 0.53 27 SER : 0.38 0.45 0.07 0.17 28 LEU : 0.46 0.73 0.04 0.41 29 ASN : 0.58 1.13 0.05 1.03 30 ASP- : 0.56 0.89 0.04 0.57 31 LEU : 0.51 0.88 0.04 0.66 32 LYS+ : 0.47 1.14 0.04 1.31 33 LYS+ : 0.46 0.72 0.02 0.42 34 LYS+ : 0.50 0.94 0.01 0.73 35 LEU : 0.46 0.66 0.01 0.23 36 GLU- : 0.33 1.24 0.02 1.14 37 LEU : 0.41 0.51 0.04 0.14 38 VAL : 0.52 0.62 0.03 0.07 39 VAL : 0.43 0.47 0.03 0.12 40 GLY : 0.42 0.44 0.04 0.07 41 THR : 0.43 0.69 0.10 0.53 42 THR : 0.41 0.57 0.09 0.26 43 VAL : 0.56 0.71 0.05 0.21 44 ASP- : 0.54 0.86 0.04 0.56 45 SER : 0.46 0.53 0.04 0.15 46 MET : 0.42 0.93 0.06 0.80 47 ARG+ : 0.35 1.28 0.05 1.25 48 ILE : 0.32 0.63 0.06 0.50 49 GLN : 0.24 0.83 0.04 0.77 50 LEU : 0.27 0.69 0.06 0.57 51 PHE : 0.38 1.03 0.12 0.84 52 ASP- : 0.60 1.34 0.37 1.31 53 GLY : 1.31 1.35 0.44 0.60 54 ASP- : 1.93 3.34 0.89 1.86 55 ASP- : 1.31 2.35 0.66 1.88 56 GLN : 0.79 1.89 0.32 1.34 57 LEU : 0.89 1.11 0.10 0.59 58 LYS+ : 0.80 1.31 0.07 0.80 59 GLY : 0.78 0.74 0.13 0.18 60 GLU- : 0.60 1.06 0.13 0.82 61 LEU : 0.59 1.74 0.15 1.25 62 THR : 1.05 1.37 0.14 0.43 63 ASP- : 0.61 1.08 0.34 0.99 64 GLY : 0.61 0.61 0.23 0.25 65 ALA : 0.64 0.70 0.05 0.09 66 LYS+ : 0.52 1.03 0.05 0.85 67 SER : 0.45 0.52 0.06 0.18 68 LEU : 0.49 0.85 0.03 0.56 69 LYS+ : 0.50 1.01 0.02 0.81 70 ASP- : 0.53 0.88 0.02 0.49 71 LEU : 0.50 0.69 0.04 0.24 72 GLY : 0.49 0.54 0.07 0.17 73 VAL : 0.56 0.81 0.21 0.50 74 ARG+ : 0.71 2.45 0.32 1.87 75 ASP- : 0.54 1.38 0.12 1.19 76 GLY : 0.38 0.40 0.06 0.08 77 TYR : 0.30 0.84 0.05 0.84 78 ARG+ : 0.28 1.70 0.06 1.81 79 ILE : 0.26 0.50 0.05 0.40 80 HIS : 0.23 0.24 0.07 0.16 81 ALA : 0.26 0.28 0.06 0.09 82 VAL : 0.35 0.38 0.05 0.09 83 ASP- : 0.46 0.96 0.04 0.75 84 VAL : 0.55 0.80 0.04 0.49 85 THR : 0.68 0.75 0.03 0.11 86 GLY : 0.77 0.82 0.09 0.13 87 GLY : 1.05 1.28 0.30 0.65 88 ASN : 1.58 2.09 0.51 1.40 89 GLU- : 3.17 3.94 0.52 1.38 90 ASP- : 4.55 4.97 0.00 0.00