Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.80 16 13.4 0.53 0 3.7 0.17 0 24.3 2.27 2 2.91 19 14.6 0.42 0 3.3 0.17 0 32.1 3.15 3 3.10 19 14.4 0.42 0 3.5 0.17 1 50.4 5.06 4 3.21 17 14.8 0.38 0 4.0 0.17 0 44.8 4.84 5 3.23 17 14.5 0.39 0 4.4 0.17 2 44.3 5.30 6 3.32 19 15.7 0.43 0 4.4 0.18 0 53.0 4.01 7 3.35 21 15.2 0.48 0 4.0 0.19 0 30.6 2.20 8 3.42 24 16.1 0.39 0 3.6 0.16 0 40.3 3.34 9 3.57 17 15.0 0.46 0 5.7 0.19 0 46.2 4.23 10 3.58 18 15.4 0.49 0 4.1 0.20 0 37.1 3.16 11 3.61 24 15.3 0.52 0 4.1 0.19 0 29.2 2.35 12 3.66 24 16.0 0.51 0 4.3 0.17 0 33.5 4.83 13 3.83 24 16.4 0.47 0 5.3 0.16 0 32.8 3.17 14 3.86 21 16.3 0.50 0 4.3 0.17 1 49.8 5.00 15 3.87 21 16.9 0.42 0 5.7 0.19 0 37.9 3.24 16 3.90 25 16.8 0.42 1 5.6 0.28 0 45.0 4.38 17 3.93 22 16.6 0.44 0 4.5 0.18 1 45.3 5.92 18 3.96 23 15.6 0.49 1 5.8 0.22 0 31.4 2.90 19 3.98 24 17.1 0.39 0 5.5 0.18 1 49.7 7.04 20 4.00 24 16.3 0.50 0 4.8 0.17 0 44.0 4.47 Ave 3.56 21 15.6 0.45 0 4.5 0.18 0 40.1 4.04 +/- 0.36 3 1.0 0.05 0 0.8 0.03 1 8.1 1.26 Min 2.80 16 13.4 0.38 0 3.3 0.16 0 24.3 2.20 Max 4.00 25 17.1 0.53 1 5.8 0.28 2 53.0 7.04 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 MET 26 - HB3 MET 26 2.80 19 0.24 0.27 +++++++++*++++++ +++ Upper HA THR 11 - HB THR 11 2.68 18 0.24 0.27 +++++++++ + +*++++++ Upper HA THR 14 - HB THR 14 2.74 1 0.01 0.22 * Upper HB3 LEU 68 - HN LYS+ 69 3.67 3 0.14 0.38 + + * Upper HN GLU- 3 - HA GLU- 3 2.40 20 0.23 0.27 ++++++++++++++*+++++ Upper HN ASP- 6 - HB2 ASP- 6 3.14 7 0.09 0.28 + *+ + + + + Upper HN GLU- 19 - HB3 GLU- 19 3.08 18 0.35 0.44 ++++++++++++++*+++ Upper HN GLU- 19 - HB2 GLU- 19 3.08 5 0.13 0.39 +* + + + Upper HB2 LYS+ 20 - HN LYS+ 21 3.92 6 0.19 0.31 + +* + ++ Upper HN LYS+ 21 - HB3 LYS+ 21 3.02 1 0.02 0.34 * Upper HN LYS+ 21 - HB2 LYS+ 21 3.02 1 0.02 0.42 * Upper HB2 LEU 35 - HN GLU- 36 4.10 3 0.03 0.24 * + + Upper HN GLU- 36 - HB3 GLU- 36 3.24 9 0.21 0.31 + + ++ + *+ + + Upper HB3 LEU 37 - HN VAL 38 3.64 3 0.05 0.26 + * + Upper HA VAL 39 - HN THR 41 3.86 14 0.23 0.32 + ++++ + ++++ *+++ Upper HB THR 41 - HN THR 42 3.21 14 0.19 0.42 + ++ + ++ + +*+++++ Upper HA THR 41 - HN THR 42 2.74 13 0.18 0.30 + ++ + ++ + + *++++ Upper HA THR 41 - HB THR 41 2.83 6 0.07 0.23 * + + + ++ Upper HN GLN 56 - HB2 GLN 56 3.33 1 0.02 0.43 * Upper HB2 GLN 56 - HN LEU 57 3.92 5 0.12 0.27 + +++ * Upper HN GLN 56 - HB3 GLN 56 3.33 12 0.30 0.53 *+ ++ +++++++ + Upper HA ALA 65 - HN LYS+ 66 3.02 12 0.27 0.42 + ++ ++++++*+ + Upper HN LYS+ 66 - HB2 LYS+ 66 3.24 10 0.15 0.36 + * ++ ++ + +++ Upper HN ASP- 75 - HB2 ASP- 75 3.08 4 0.08 0.37 + + + * Upper HN ARG+ 47 - HA ALA 81 3.83 9 0.19 0.27 + + ++ *+ + ++ Upper HN ASP- 54 - HB3 ASP- 54 3.30 8 0.18 0.50 + + +++ * + + Upper HB3 ASP- 52 - HN GLY 53 3.33 1 0.02 0.30 * Upper HA ALA 24 - HG LEU 68 4.01 1 0.05 0.37 * Upper HA LYS+ 33 - HG2 GLU- 36 3.70 7 0.15 0.37 + +* + + + + Upper QB ALA 13 - HB THR 14 5.69 1 0.02 0.23 * Upper HN GLY 25 - HA MET 26 4.35 1 0.13 0.23 * Upper HB3 GLN 56 - HN LEU 57 3.92 1 0.01 0.22 * Upper HN LEU 7 - HB3 LEU 7 3.55 3 0.10 0.27 + + * Upper HB2 ASP- 6 - HN LEU 7 4.04 10 0.18 0.40 ++++ ++++ + * Upper HB3 ASP- 6 - HN LEU 7 4.04 10 0.19 0.39 +*++ ++++ + + Upper HN ASP- 6 - HB3 ASP- 6 3.14 6 0.11 0.33 + + + + *+ Upper HN VAL 4 - HB VAL 4 3.14 7 0.20 0.30 + + ++ *+ + Upper HN ASP- 63 - HB3 ASP- 63 3.11 17 0.32 0.42 +*+++++++++++++ + + Upper HB THR 62 - HN ASP- 63 3.89 3 0.17 0.21 +*+ Upper HN SER 27 - HN LEU 28 4.26 8 0.19 0.28 + + +++ ++ * Upper HN MET 46 - HN ARG+ 47 4.23 9 0.21 0.31 + + + * + + ++ + Upper HN LYS+ 66 - HB3 LYS+ 66 3.24 13 0.20 0.41 + + ++ ++++++++ * Upper HB2 ASP- 63 - HN LYS+ 66 4.26 2 0.06 0.40 +* Upper HN GLY 53 - HN ASP- 55 4.07 8 0.12 0.27 * +++++ + + Upper HB2 LEU 37 - HN VAL 38 3.64 16 0.33 0.43 +++++*+++ + ++ ++++ Upper HA LEU 61 - HN THR 62 2.96 10 0.17 0.33 ++ + ++ *++ ++ Upper HN THR 42 - HN VAL 43 4.20 4 0.19 0.27 * + ++ Upper HB2 ASP- 52 - HN GLY 53 3.33 2 0.06 0.35 * + Upper HN LEU 28 - HB3 LEU 28 3.14 1 0.02 0.31 * Upper HN LEU 28 - HN LYS+ 66 4.35 1 0.05 0.20 * Upper HN ASP- 54 - HN GLN 56 3.39 6 0.10 0.31 + + * + + + Upper HN SER 67 - HN LYS+ 69 4.51 1 0.10 0.22 * Upper HA2 GLY 64 - HN LYS+ 66 4.45 4 0.11 0.28 ++ + * Upper HB3 ARG+ 74 - HN TYR 77 5.00 1 0.05 0.21 * Upper HA ASN 29 - HN ASP- 30 3.36 19 0.21 0.24 +++*+++++++++++++++ Upper HA LYS+ 34 - HN LEU 37 3.21 11 0.19 0.34 + + ++ + ++ *++ + Upper HN ALA 13 - HN THR 14 2.86 1 0.01 0.22 * Upper HA ASP- 63 - HN GLY 64 2.68 7 0.10 0.34 + + +++* + Upper HG3 GLU- 36 - HN THR 41 5.50 1 0.09 0.26 * Upper HN ALA 65 - HG LEU 71 5.50 1 0.10 0.21 * Upper HN LYS+ 34 - QD LYS+ 34 3.97 1 0.02 0.25 * Upper HN GLY 53 - QB GLN 56 4.12 2 0.11 0.29 + * Angle PSI ASP- 6 116.00 142.00 1 1.22 7.04 * Angle PHI LEU 7 235.00 273.00 4 3.02 5.92 + + + * Angle PSI LEU 7 129.00 155.00 1 2.06 5.06 * 62 violated distance constraints. 3 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.61 +/- 0.12 A (0.42..0.96 A) Average heavy atom RMSD to mean : 1.12 +/- 0.13 A (0.95..1.46 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 1.18 1.09 0.93 0.98 0.78 0.47 1.32 0.48 1.10 0.54 0.55 1.15 0.76 1.20 0.71 1.02 1.05 1.03 0.79 0.67 2 1.81 0.66 0.65 0.65 0.97 1.15 1.03 1.14 0.60 1.13 1.23 0.67 0.97 0.58 1.13 0.67 0.86 0.79 1.00 0.65 3 1.77 1.34 0.57 0.55 0.72 1.04 1.04 0.91 0.77 1.08 1.23 0.85 0.86 0.65 0.95 0.54 1.02 0.34 0.96 0.57 4 1.83 1.33 1.13 0.48 0.59 0.89 1.00 0.78 0.83 0.90 1.05 0.75 0.72 0.63 0.81 0.46 0.91 0.63 0.77 0.42 5 1.75 1.47 1.14 1.24 0.62 0.93 1.01 0.84 0.73 0.96 1.10 0.71 0.69 0.66 0.83 0.48 0.81 0.61 0.80 0.43 6 1.68 1.85 1.42 1.57 1.44 0.79 1.08 0.63 1.00 0.86 0.93 0.98 0.66 0.94 0.63 0.66 1.03 0.71 0.82 0.51 7 1.13 1.68 1.70 1.71 1.67 1.67 1.30 0.61 1.03 0.61 0.50 1.05 0.68 1.09 0.78 0.94 1.01 1.01 0.67 0.62 8 2.02 1.43 1.70 1.68 1.87 2.02 1.94 1.26 1.12 1.23 1.44 1.11 1.10 1.13 1.24 1.08 1.32 1.13 1.20 0.96 9 1.37 1.80 1.44 1.36 1.47 1.49 1.46 1.98 1.00 0.62 0.78 1.02 0.67 1.09 0.75 0.86 0.99 0.87 0.78 0.57 10 1.64 1.17 1.52 1.60 1.55 1.82 1.46 1.73 1.59 1.06 1.15 0.59 0.84 0.76 1.21 0.72 0.71 0.88 0.96 0.64 11 1.20 1.67 1.67 1.61 1.71 1.79 1.25 1.88 1.42 1.45 0.65 1.14 0.86 1.13 0.82 0.96 1.07 1.05 0.65 0.66 12 1.45 1.94 2.04 2.02 2.10 1.69 1.37 2.26 1.82 1.74 1.51 1.18 0.86 1.22 0.82 1.09 1.06 1.17 0.76 0.77 13 1.60 1.25 1.57 1.58 1.70 1.87 1.53 1.63 1.64 1.25 1.55 1.71 0.71 0.81 1.20 0.77 0.62 0.93 0.93 0.65 14 1.68 1.89 1.66 1.55 1.67 1.35 1.61 2.06 1.43 1.73 1.60 1.62 1.72 0.97 0.85 0.78 0.70 0.88 0.73 0.49 15 1.86 1.31 1.28 1.33 1.33 1.64 1.70 1.72 1.68 1.52 1.75 1.95 1.55 1.81 1.08 0.61 0.97 0.74 0.85 0.65 16 1.63 1.83 1.47 1.53 1.43 1.46 1.54 2.02 1.62 1.86 1.65 1.92 1.97 1.74 1.57 0.88 1.15 0.87 0.78 0.67 17 1.70 1.49 1.09 1.23 1.25 1.31 1.61 1.82 1.41 1.54 1.65 1.90 1.59 1.61 1.32 1.47 0.85 0.60 0.82 0.47 18 1.69 1.66 1.84 1.72 1.88 1.75 1.69 2.04 1.74 1.49 1.60 1.48 1.45 1.40 1.83 2.02 1.77 1.09 0.96 0.71 19 1.74 1.55 0.98 1.29 1.28 1.47 1.74 1.84 1.41 1.70 1.69 2.08 1.65 1.68 1.38 1.41 1.17 1.93 0.96 0.59 20 1.52 1.82 1.61 1.58 1.56 1.64 1.56 2.04 1.38 1.65 1.50 1.71 1.58 1.56 1.47 1.63 1.44 1.79 1.54 0.56 mean 1.15 1.10 0.96 0.99 1.04 1.14 1.07 1.46 1.03 1.07 1.08 1.38 1.09 1.16 1.07 1.20 0.95 1.26 1.05 1.10 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.90 +/- 0.26 A (0.47..1.32 A) (heavy): 1.63 +/- 0.22 A (1.13..2.02 A) Structure 2 (bb ): 0.90 +/- 0.23 A (0.58..1.23 A) (heavy): 1.59 +/- 0.24 A (1.17..1.94 A) Structure 3 (bb ): 0.83 +/- 0.24 A (0.34..1.23 A) (heavy): 1.49 +/- 0.28 A (0.98..2.04 A) Structure 4 (bb ): 0.76 +/- 0.17 A (0.46..1.05 A) (heavy): 1.52 +/- 0.23 A (1.13..2.02 A) Structure 5 (bb ): 0.76 +/- 0.18 A (0.48..1.10 A) (heavy): 1.55 +/- 0.25 A (1.14..2.10 A) Structure 6 (bb ): 0.81 +/- 0.16 A (0.59..1.08 A) (heavy): 1.63 +/- 0.19 A (1.31..2.02 A) Structure 7 (bb ): 0.87 +/- 0.23 A (0.47..1.30 A) (heavy): 1.58 +/- 0.19 A (1.13..1.94 A) Structure 8 (bb ): 1.17 +/- 0.12 A (1.00..1.44 A) (heavy): 1.88 +/- 0.20 A (1.43..2.26 A) Structure 9 (bb ): 0.85 +/- 0.20 A (0.48..1.26 A) (heavy): 1.55 +/- 0.18 A (1.36..1.98 A) Structure 10 (bb ): 0.90 +/- 0.19 A (0.59..1.21 A) (heavy): 1.58 +/- 0.18 A (1.17..1.86 A) Structure 11 (bb ): 0.91 +/- 0.21 A (0.54..1.23 A) (heavy): 1.59 +/- 0.17 A (1.20..1.88 A) Structure 12 (bb ): 0.99 +/- 0.26 A (0.50..1.44 A) (heavy): 1.81 +/- 0.25 A (1.37..2.26 A) Structure 13 (bb ): 0.90 +/- 0.20 A (0.59..1.20 A) (heavy): 1.60 +/- 0.17 A (1.25..1.97 A) Structure 14 (bb ): 0.80 +/- 0.12 A (0.66..1.10 A) (heavy): 1.65 +/- 0.17 A (1.35..2.06 A) Structure 15 (bb ): 0.90 +/- 0.22 A (0.58..1.22 A) (heavy): 1.58 +/- 0.21 A (1.28..1.95 A) Structure 16 (bb ): 0.92 +/- 0.19 A (0.63..1.24 A) (heavy): 1.67 +/- 0.21 A (1.41..2.02 A) Structure 17 (bb ): 0.78 +/- 0.19 A (0.46..1.09 A) (heavy): 1.49 +/- 0.23 A (1.09..1.90 A) Structure 18 (bb ): 0.96 +/- 0.17 A (0.62..1.32 A) (heavy): 1.73 +/- 0.18 A (1.40..2.04 A) Structure 19 (bb ): 0.86 +/- 0.21 A (0.34..1.17 A) (heavy): 1.56 +/- 0.27 A (0.98..2.08 A) Structure 20 (bb ): 0.85 +/- 0.13 A (0.65..1.20 A) (heavy): 1.61 +/- 0.15 A (1.38..2.04 A) Mean structure (bb ): 0.61 +/- 0.12 A (0.42..0.96 A) (heavy): 1.12 +/- 0.13 A (0.95..1.46 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 2.70 3.24 0.00 0.00 2 THR : 1.32 1.56 0.23 0.83 3 GLU- : 0.44 1.22 0.32 0.88 4 VAL : 0.27 0.29 0.09 0.12 5 TYR : 0.30 2.59 0.05 2.44 6 ASP- : 0.35 1.26 0.08 1.19 7 LEU : 0.42 0.75 0.06 0.45 8 GLU- : 0.41 0.94 0.04 1.03 9 ILE : 0.37 0.59 0.05 0.37 10 THR : 0.30 0.51 0.05 0.38 11 THR : 0.35 0.39 0.03 0.07 12 ASN : 0.52 0.74 0.05 0.49 13 ALA : 0.67 0.75 0.12 0.19 14 THR : 0.51 0.59 0.09 0.24 15 ASP- : 0.74 1.42 0.11 0.77 16 PHE : 0.63 2.06 0.13 1.76 17 PRO : 0.52 0.57 0.04 0.07 18 MET : 0.41 0.94 0.04 0.83 19 GLU- : 0.34 0.74 0.06 0.59 20 LYS+ : 0.30 0.82 0.06 0.74 21 LYS+ : 0.31 0.80 0.04 0.73 22 TYR : 0.29 0.86 0.04 0.74 23 PRO : 0.29 0.31 0.03 0.05 24 ALA : 0.29 0.32 0.04 0.09 25 GLY : 0.28 0.29 0.03 0.06 26 MET : 0.29 0.51 0.04 0.40 27 SER : 0.39 0.44 0.05 0.07 28 LEU : 0.41 0.55 0.03 0.26 29 ASN : 0.42 1.07 0.02 0.92 30 ASP- : 0.35 0.72 0.03 0.58 31 LEU : 0.38 0.91 0.04 0.74 32 LYS+ : 0.38 0.94 0.04 0.97 33 LYS+ : 0.40 1.18 0.03 1.13 34 LYS+ : 0.47 0.98 0.03 0.71 35 LEU : 0.54 0.88 0.03 0.59 36 GLU- : 0.45 1.38 0.03 1.30 37 LEU : 0.45 0.59 0.03 0.19 38 VAL : 0.50 0.61 0.03 0.10 39 VAL : 0.39 0.44 0.04 0.09 40 GLY : 0.37 0.42 0.06 0.12 41 THR : 0.44 0.74 0.09 0.61 42 THR : 0.50 0.71 0.14 0.33 43 VAL : 0.53 0.67 0.05 0.17 44 ASP- : 0.52 0.86 0.04 0.53 45 SER : 0.44 0.51 0.03 0.06 46 MET : 0.36 0.81 0.05 0.74 47 ARG+ : 0.33 1.28 0.04 1.22 48 ILE : 0.29 0.61 0.04 0.48 49 GLN : 0.23 0.86 0.03 0.86 50 LEU : 0.26 0.47 0.04 0.35 51 PHE : 0.31 0.89 0.10 0.81 52 ASP- : 0.58 1.42 0.30 1.30 53 GLY : 1.05 1.11 0.62 0.94 54 ASP- : 1.32 2.49 0.71 1.34 55 ASP- : 0.58 1.17 0.25 0.73 56 GLN : 0.42 1.30 0.06 0.92 57 LEU : 0.47 0.70 0.04 0.37 58 LYS+ : 0.52 1.07 0.05 0.86 59 GLY : 0.58 0.63 0.12 0.22 60 GLU- : 0.51 0.98 0.09 0.69 61 LEU : 0.57 0.87 0.11 0.84 62 THR : 0.78 0.90 0.05 0.09 63 ASP- : 0.65 1.18 0.27 1.00 64 GLY : 0.76 0.80 0.21 0.23 65 ALA : 0.55 0.61 0.10 0.16 66 LYS+ : 0.39 0.99 0.10 1.07 67 SER : 0.41 0.45 0.05 0.10 68 LEU : 0.41 0.67 0.02 0.42 69 LYS+ : 0.39 0.75 0.02 0.59 70 ASP- : 0.40 0.73 0.02 0.52 71 LEU : 0.46 0.57 0.03 0.17 72 GLY : 0.51 0.55 0.06 0.14 73 VAL : 0.43 0.61 0.19 0.47 74 ARG+ : 0.36 1.47 0.16 1.51 75 ASP- : 0.31 0.94 0.08 0.86 76 GLY : 0.27 0.28 0.04 0.07 77 TYR : 0.25 0.76 0.03 0.68 78 ARG+ : 0.25 1.52 0.04 1.58 79 ILE : 0.21 0.47 0.03 0.42 80 HIS : 0.20 0.26 0.04 0.11 81 ALA : 0.22 0.24 0.05 0.07 82 VAL : 0.28 0.36 0.05 0.14 83 ASP- : 0.42 0.94 0.04 0.75 84 VAL : 0.59 0.70 0.04 0.23 85 THR : 0.74 0.78 0.03 0.11 86 GLY : 0.90 0.96 0.07 0.12 87 GLY : 1.21 1.40 0.19 0.52 88 ASN : 1.34 1.54 0.36 1.06 89 GLU- : 2.58 3.42 0.56 1.66 90 ASP- : 3.88 4.52 0.00 0.00