Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.31 11 13.3 0.33 0 3.7 0.17 0 33.7 4.79 2 2.45 11 13.4 0.38 0 3.8 0.20 0 32.9 4.07 3 2.48 13 13.9 0.35 0 3.2 0.17 0 34.4 4.39 4 2.94 17 15.1 0.38 0 3.8 0.17 0 35.6 3.81 5 2.97 14 15.3 0.37 0 4.1 0.17 0 35.0 4.02 6 2.99 12 14.9 0.52 0 3.9 0.19 1 42.1 6.62 7 3.01 16 15.5 0.59 0 3.4 0.16 0 32.4 3.75 8 3.07 15 15.7 0.57 0 3.9 0.17 0 33.1 4.03 9 3.11 13 15.9 0.42 0 4.0 0.17 0 34.3 3.42 10 3.14 13 14.9 0.66 0 3.6 0.17 1 44.6 7.24 11 3.34 17 16.1 0.40 0 3.9 0.16 1 40.2 5.45 12 3.39 18 16.4 0.61 0 3.6 0.17 0 36.2 4.02 13 3.52 19 15.7 0.35 1 4.8 0.24 1 34.7 5.50 14 3.57 18 17.5 0.47 0 4.6 0.18 1 44.3 6.56 15 3.58 17 16.5 0.67 0 4.6 0.18 0 38.9 4.04 16 3.70 18 16.3 0.47 0 4.9 0.18 1 42.6 5.25 17 3.71 27 17.2 0.38 0 4.3 0.18 0 45.7 4.51 18 3.77 16 16.6 0.40 0 5.9 0.17 1 47.3 9.17 19 3.77 19 16.5 0.48 0 4.8 0.19 2 59.0 7.16 20 3.94 20 18.0 0.43 0 5.4 0.17 1 49.3 5.66 Ave 3.24 16 15.7 0.46 0 4.2 0.18 1 39.8 5.17 +/- 0.46 4 1.2 0.10 0 0.7 0.02 1 6.8 1.47 Min 2.31 11 13.3 0.33 0 3.2 0.16 0 32.4 3.42 Max 3.94 27 18.0 0.67 1 5.9 0.24 2 59.0 9.17 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 VAL 84 - HB VAL 84 2.77 4 0.06 0.25 *+ + + Upper HB3 LEU 68 - HN LYS+ 69 3.61 1 0.13 0.22 * Upper HN VAL 4 - HB VAL 4 3.17 13 0.23 0.41 ++++ ++ ++++ ++ * Upper HB VAL 4 - HN TYR 5 3.30 2 0.15 0.26 + * Upper HB2 TYR 5 - HN ASP- 6 3.61 13 0.21 0.40 +++++ +++ *++ + + Upper HN LEU 7 - HB3 LEU 7 3.45 4 0.13 0.30 + * + + Upper HB2 LYS+ 20 - HN LYS+ 21 4.14 1 0.09 0.20 * Upper HN LYS+ 21 - HB3 LYS+ 21 2.93 1 0.02 0.34 * Upper HN LYS+ 21 - HB2 LYS+ 21 2.93 1 0.03 0.57 * Upper HB2 LEU 28 - HN ASN 29 3.45 1 0.15 0.21 * Upper HB2 LEU 35 - HN GLU- 36 4.07 1 0.03 0.26 * Upper HN GLU- 36 - HB2 GLU- 36 3.27 1 0.03 0.21 * Upper HN GLU- 36 - HB3 GLU- 36 3.27 5 0.14 0.27 +*+ + + Upper HB THR 41 - HN THR 42 3.11 5 0.08 0.37 + ++ * + Upper HA THR 41 - HN THR 42 2.86 1 0.12 0.20 * Upper HB THR 42 - HN VAL 43 3.02 2 0.09 0.23 * + Upper HB2 GLN 56 - HN LEU 57 4.10 2 0.12 0.27 + * Upper HB THR 62 - HN ASP- 63 3.76 20 0.25 0.31 +++++*++++++++++++++ Upper HA SER 27 - HA2 GLY 64 4.48 5 0.16 0.26 * + +++ Upper HN ASP- 75 - HB2 ASP- 75 3.24 3 0.06 0.23 *+ + Upper HN ARG+ 47 - HA ALA 81 4.01 5 0.20 0.30 ++* + + Upper HN ASP- 54 - HB3 ASP- 54 3.45 5 0.10 0.38 + * ++ + Upper HN ASP- 52 - HB3 ASP- 52 3.33 1 0.02 0.36 * Upper HB2 ASP- 70 - HN LEU 71 3.52 6 0.19 0.25 + *+ ++ + Upper HA LYS+ 32 - HB2 LEU 35 3.58 2 0.03 0.22 * + Upper HB3 TYR 5 - HN ASP- 6 3.61 7 0.17 0.66 + * + + +++ Upper HB3 PRO 23 - HN MET 26 3.86 13 0.24 0.37 ++ +++++ +++ *++ Upper HA GLU- 36 - HG2 GLU- 36 4.04 1 0.01 0.21 * Upper HN LEU 68 - HG LEU 68 2.99 1 0.03 0.20 * Upper HB3 PHE 16 - HD3 PRO 17 4.60 1 0.08 0.21 * Upper HA SER 67 - HG LEU 71 5.50 1 0.02 0.30 * Upper HA LYS+ 33 - HG2 GLU- 36 3.98 5 0.09 0.38 +*+ + + Upper HA GLU- 36 - QG2 THR 41 5.23 2 0.10 0.33 * + Upper HN HIS 80 - HN ALA 81 4.20 11 0.21 0.29 +++++ +++ + * + Upper HB3 GLN 56 - HN LEU 57 4.10 1 0.01 0.22 * Upper HN LEU 61 - HN THR 62 4.29 1 0.02 0.37 * Upper HB2 ASP- 6 - HN LEU 7 3.92 6 0.08 0.33 + +++* + Upper HB3 ASP- 6 - HN LEU 7 3.92 6 0.11 0.33 + +++* + Upper HN ASP- 6 - HB3 ASP- 6 3.14 14 0.21 0.40 ++++++ ++ +++ +*+ Upper HN ASP- 6 - HN TYR 77 4.76 1 0.13 0.27 * Upper HN TYR 5 - HA PRO 23 3.48 1 0.07 0.20 * Upper HB2 MET 26 - HN SER 27 3.79 10 0.18 0.24 ++ *+++ ++++ Upper HN SER 27 - HN LEU 28 4.14 8 0.19 0.27 + ++ +*+ ++ Upper HB2 SER 45 - HN MET 46 3.98 2 0.15 0.21 + * Upper HN GLY 59 - HN GLU- 60 4.10 18 0.22 0.25 ++++ *++++++++ +++++ Upper HN ASP- 55 - HA ASP- 55 2.62 1 0.04 0.30 * Upper HN GLY 53 - HN ASP- 55 3.95 4 0.08 0.40 + * ++ Upper HN MET 26 - HN LEU 68 4.04 3 0.05 0.29 + * + Upper HN GLN 56 - HB3 GLN 56 3.48 6 0.19 0.39 * + ++ ++ Upper HA THR 42 - HN ASP- 44 4.01 1 0.03 0.21 * Upper HB2 GLU- 36 - HN LEU 37 3.48 3 0.09 0.67 + + * Upper HB3 GLU- 36 - HN LEU 37 3.48 1 0.09 0.26 * Upper HA LEU 61 - HN THR 62 2.86 15 0.26 0.42 +++ ++* ++++ +++++ Upper HN THR 42 - HN VAL 43 4.07 20 0.31 0.38 +*++++++++++++++++++ Upper HB THR 10 - HN THR 11 2.74 3 0.14 0.27 ++ * Upper HB2 ASP- 52 - HN GLY 53 3.48 1 0.04 0.25 * Upper HN SER 45 - HN VAL 84 4.88 3 0.11 0.26 + + * Upper HN ASP- 54 - HN GLN 56 3.30 2 0.06 0.21 * + Upper HN VAL 82 - HN ASP- 83 4.07 1 0.15 0.22 * Upper HN LYS+ 69 - HB3 ASP- 70 4.97 1 0.17 0.20 * Upper HA LYS+ 33 - HN GLU- 36 3.17 3 0.12 0.23 + + * Upper HA LYS+ 34 - HN LEU 37 3.08 3 0.15 0.24 * + + Upper HN THR 11 - HB THR 11 3.21 11 0.21 0.26 + + + +++ + + *++ Upper HA ASP- 70 - HN LEU 71 3.27 20 0.25 0.29 ++++++++++++*+++++++ Upper HB THR 11 - HN ALA 81 4.82 2 0.07 0.27 * + Upper HN ASN 88 - HD22 ASN 88 5.50 1 0.01 0.24 * Upper HG2 GLU- 36 - HN THR 41 5.50 1 0.02 0.22 * Upper HA HIS 80 - HD2 HIS 80 4.67 1 0.02 0.27 * Upper HA HIS 80 - HE1 HIS 80 5.17 1 0.09 0.22 * Upper HN GLY 53 - QB GLN 56 4.02 1 0.09 0.21 * Angle PSI TYR 5 112.00 140.00 9 5.17 9.17 + ++ ++ + *++ Angle PSI LEU 7 129.00 155.00 1 1.67 5.01 * 70 violated distance constraints. 2 violated angle constraints. RMSDs for residues 1..85: Average backbone RMSD to mean : 0.55 +/- 0.16 A (0.35..0.96 A) Average heavy atom RMSD to mean : 1.04 +/- 0.14 A (0.84..1.37 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 0.31 0.31 0.50 0.97 0.67 0.49 0.50 0.67 0.54 0.62 0.55 0.92 0.64 1.07 0.73 0.83 0.67 0.84 0.60 0.35 2 1.15 0.35 0.59 0.99 0.71 0.52 0.55 0.73 0.55 0.61 0.55 0.93 0.67 1.04 0.79 0.79 0.69 0.88 0.67 0.39 3 1.01 1.31 0.50 0.91 0.65 0.57 0.54 0.70 0.53 0.64 0.61 0.93 0.62 1.10 0.71 0.87 0.67 0.83 0.61 0.36 4 1.20 1.45 1.14 1.03 0.71 0.61 0.58 0.67 0.56 0.66 0.66 1.03 0.60 1.04 0.76 0.96 0.72 0.77 0.56 0.43 5 1.67 1.72 1.48 1.56 0.91 1.09 1.07 1.10 1.02 1.10 1.04 0.86 0.89 1.43 0.99 1.23 0.79 1.10 0.87 0.83 6 1.41 1.54 1.48 1.52 1.63 0.87 0.77 0.89 0.59 0.88 0.92 0.80 0.58 1.20 0.71 1.04 0.57 0.64 0.67 0.52 7 1.13 1.35 1.11 1.25 1.61 1.50 0.77 0.81 0.50 0.59 0.57 1.04 0.70 0.99 0.91 0.89 0.75 0.87 0.78 0.50 8 1.14 1.32 1.22 1.17 1.64 1.49 1.36 0.58 0.78 0.73 0.57 1.03 0.75 1.18 0.81 0.95 0.83 0.98 0.67 0.52 9 1.41 1.53 1.41 1.48 1.68 1.58 1.30 1.32 0.81 0.54 0.72 1.09 0.79 1.24 0.64 0.91 0.86 0.82 0.72 0.57 10 1.34 1.49 1.33 1.39 1.70 1.28 1.28 1.37 1.56 0.65 0.75 0.96 0.49 1.02 0.84 0.91 0.62 0.71 0.67 0.43 11 1.39 1.42 1.44 1.43 1.73 1.74 1.33 1.48 1.34 1.55 0.67 0.98 0.75 1.06 0.71 0.69 0.81 0.78 0.78 0.48 12 1.24 1.26 1.30 1.32 1.69 1.69 1.20 1.32 1.49 1.52 1.38 1.04 0.76 1.15 0.88 0.98 0.76 1.00 0.74 0.54 13 1.80 1.68 1.74 1.89 1.73 1.77 1.72 1.77 1.67 1.84 1.69 1.64 0.88 1.35 0.88 1.13 0.79 0.95 0.86 0.77 14 1.37 1.58 1.32 1.39 1.66 1.35 1.43 1.54 1.59 1.31 1.58 1.53 1.77 1.03 0.81 1.00 0.53 0.66 0.57 0.44 15 1.62 1.64 1.63 1.57 1.94 1.81 1.53 1.73 1.79 1.74 1.74 1.72 1.99 1.68 1.31 0.82 1.21 1.19 1.20 0.96 16 1.52 1.59 1.52 1.56 1.67 1.40 1.57 1.56 1.33 1.48 1.49 1.67 1.65 1.46 1.91 0.97 0.70 0.62 0.66 0.57 17 1.47 1.51 1.50 1.64 1.92 1.86 1.49 1.61 1.58 1.65 1.26 1.60 1.84 1.73 1.43 1.73 1.06 1.05 1.04 0.74 18 1.32 1.55 1.41 1.43 1.60 1.24 1.48 1.52 1.57 1.30 1.63 1.59 1.81 1.15 1.77 1.37 1.76 0.69 0.47 0.48 19 1.54 1.68 1.57 1.55 1.80 1.24 1.49 1.62 1.42 1.39 1.51 1.73 1.73 1.29 1.83 1.21 1.80 1.24 0.78 0.62 20 1.31 1.59 1.38 1.25 1.63 1.33 1.49 1.49 1.58 1.32 1.65 1.48 1.88 1.17 1.77 1.35 1.77 1.07 1.43 0.46 mean 0.84 1.01 0.86 0.93 1.27 1.06 0.88 0.97 1.03 0.98 1.05 1.02 1.37 0.98 1.32 1.06 1.21 0.98 1.07 0.99 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.65 +/- 0.20 A (0.31..1.07 A) (heavy): 1.37 +/- 0.20 A (1.01..1.80 A) Structure 2 (bb ): 0.68 +/- 0.20 A (0.31..1.04 A) (heavy): 1.49 +/- 0.16 A (1.15..1.72 A) Structure 3 (bb ): 0.67 +/- 0.20 A (0.31..1.10 A) (heavy): 1.38 +/- 0.18 A (1.01..1.74 A) Structure 4 (bb ): 0.71 +/- 0.18 A (0.50..1.04 A) (heavy): 1.43 +/- 0.18 A (1.14..1.89 A) Structure 5 (bb ): 1.02 +/- 0.15 A (0.79..1.43 A) (heavy): 1.69 +/- 0.11 A (1.48..1.94 A) Structure 6 (bb ): 0.78 +/- 0.17 A (0.57..1.20 A) (heavy): 1.52 +/- 0.19 A (1.24..1.86 A) Structure 7 (bb ): 0.75 +/- 0.19 A (0.49..1.09 A) (heavy): 1.40 +/- 0.17 A (1.11..1.72 A) Structure 8 (bb ): 0.77 +/- 0.20 A (0.50..1.18 A) (heavy): 1.46 +/- 0.18 A (1.14..1.77 A) Structure 9 (bb ): 0.81 +/- 0.18 A (0.54..1.24 A) (heavy): 1.51 +/- 0.14 A (1.30..1.79 A) Structure 10 (bb ): 0.71 +/- 0.18 A (0.49..1.02 A) (heavy): 1.47 +/- 0.17 A (1.28..1.84 A) Structure 11 (bb ): 0.75 +/- 0.16 A (0.54..1.10 A) (heavy): 1.52 +/- 0.15 A (1.26..1.74 A) Structure 12 (bb ): 0.79 +/- 0.19 A (0.55..1.15 A) (heavy): 1.49 +/- 0.18 A (1.20..1.73 A) Structure 13 (bb ): 0.97 +/- 0.13 A (0.79..1.35 A) (heavy): 1.77 +/- 0.09 A (1.64..1.99 A) Structure 14 (bb ): 0.72 +/- 0.15 A (0.49..1.03 A) (heavy): 1.47 +/- 0.18 A (1.15..1.77 A) Structure 15 (bb ): 1.14 +/- 0.14 A (0.82..1.43 A) (heavy): 1.73 +/- 0.14 A (1.43..1.99 A) Structure 16 (bb ): 0.81 +/- 0.16 A (0.62..1.31 A) (heavy): 1.53 +/- 0.16 A (1.21..1.91 A) Structure 17 (bb ): 0.95 +/- 0.13 A (0.69..1.23 A) (heavy): 1.64 +/- 0.17 A (1.26..1.92 A) Structure 18 (bb ): 0.75 +/- 0.17 A (0.47..1.21 A) (heavy): 1.46 +/- 0.21 A (1.07..1.81 A) Structure 19 (bb ): 0.85 +/- 0.16 A (0.62..1.19 A) (heavy): 1.53 +/- 0.20 A (1.21..1.83 A) Structure 20 (bb ): 0.73 +/- 0.17 A (0.47..1.20 A) (heavy): 1.47 +/- 0.21 A (1.07..1.88 A) Mean structure (bb ): 0.55 +/- 0.16 A (0.35..0.96 A) (heavy): 1.04 +/- 0.14 A (0.84..1.37 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 1 MET : 1.83 2.40 0.00 0.00 2 THR : 1.00 1.45 0.18 0.81 3 GLU- : 0.43 1.17 0.26 0.89 4 VAL : 0.31 0.36 0.08 0.14 5 TYR : 0.27 2.14 0.04 2.00 6 ASP- : 0.30 1.21 0.09 1.13 7 LEU : 0.35 0.82 0.05 0.91 8 GLU- : 0.36 1.20 0.06 1.30 9 ILE : 0.38 0.65 0.07 0.36 10 THR : 0.28 0.77 0.05 0.69 11 THR : 0.31 0.37 0.05 0.11 12 ASN : 0.41 0.74 0.07 0.60 13 ALA : 0.67 0.78 0.18 0.30 14 THR : 0.44 0.47 0.09 0.16 15 ASP- : 0.68 1.22 0.08 0.70 16 PHE : 0.63 1.73 0.06 1.30 17 PRO : 0.54 0.61 0.02 0.04 18 MET : 0.40 0.87 0.03 0.72 19 GLU- : 0.37 0.90 0.06 0.70 20 LYS+ : 0.34 0.87 0.06 0.71 21 LYS+ : 0.33 0.92 0.06 0.80 22 TYR : 0.36 1.02 0.10 0.85 23 PRO : 0.30 0.30 0.03 0.06 24 ALA : 0.34 0.38 0.04 0.10 25 GLY : 0.28 0.29 0.04 0.05 26 MET : 0.25 0.61 0.03 0.49 27 SER : 0.31 0.35 0.03 0.07 28 LEU : 0.35 0.40 0.02 0.13 29 ASN : 0.38 0.67 0.02 0.46 30 ASP- : 0.41 0.69 0.04 0.45 31 LEU : 0.43 0.63 0.03 0.34 32 LYS+ : 0.38 0.81 0.03 0.72 33 LYS+ : 0.37 0.58 0.03 0.36 34 LYS+ : 0.47 1.13 0.02 0.99 35 LEU : 0.50 0.89 0.03 0.60 36 GLU- : 0.42 1.40 0.03 1.42 37 LEU : 0.44 0.53 0.04 0.12 38 VAL : 0.50 0.56 0.03 0.10 39 VAL : 0.47 0.48 0.03 0.10 40 GLY : 0.50 0.51 0.04 0.06 41 THR : 0.41 0.73 0.07 0.55 42 THR : 0.43 0.55 0.09 0.20 43 VAL : 0.48 0.59 0.05 0.11 44 ASP- : 0.49 0.84 0.04 0.52 45 SER : 0.46 0.56 0.04 0.09 46 MET : 0.38 0.94 0.07 0.79 47 ARG+ : 0.33 1.51 0.06 1.43 48 ILE : 0.27 0.56 0.04 0.48 49 GLN : 0.25 0.81 0.03 0.75 50 LEU : 0.26 0.45 0.07 0.33 51 PHE : 0.40 0.96 0.12 0.79 52 ASP- : 0.62 1.16 0.41 1.10 53 GLY : 1.06 1.13 0.57 0.72 54 ASP- : 0.98 2.18 0.57 1.31 55 ASP- : 0.60 1.06 0.24 0.69 56 GLN : 0.55 1.18 0.10 0.91 57 LEU : 0.50 0.71 0.04 0.37 58 LYS+ : 0.53 0.86 0.04 0.72 59 GLY : 0.53 0.54 0.10 0.21 60 GLU- : 0.47 1.14 0.09 0.96 61 LEU : 0.38 1.02 0.10 0.85 62 THR : 0.61 0.76 0.08 0.13 63 ASP- : 0.53 0.96 0.26 0.82 64 GLY : 0.47 0.49 0.16 0.17 65 ALA : 0.57 0.63 0.04 0.08 66 LYS+ : 0.46 1.13 0.04 0.96 67 SER : 0.41 0.48 0.04 0.12 68 LEU : 0.36 0.58 0.02 0.26 69 LYS+ : 0.46 0.94 0.02 0.74 70 ASP- : 0.46 0.79 0.02 0.51 71 LEU : 0.39 0.48 0.03 0.13 72 GLY : 0.41 0.42 0.07 0.16 73 VAL : 0.40 0.70 0.30 0.66 74 ARG+ : 0.39 0.96 0.25 0.91 75 ASP- : 0.32 1.21 0.11 1.14 76 GLY : 0.26 0.27 0.03 0.05 77 TYR : 0.21 0.72 0.03 0.67 78 ARG+ : 0.23 1.39 0.05 1.49 79 ILE : 0.23 0.43 0.03 0.34 80 HIS : 0.20 0.26 0.05 0.15 81 ALA : 0.22 0.25 0.05 0.07 82 VAL : 0.24 0.30 0.04 0.13 83 ASP- : 0.36 0.92 0.04 0.75 84 VAL : 0.54 0.80 0.04 0.48 85 THR : 0.78 0.87 0.04 0.09 86 GLY : 1.10 1.19 0.09 0.13 87 GLY : 1.51 1.78 0.27 0.70 88 ASN : 1.85 2.12 0.61 1.53 89 GLU- : 3.64 4.01 0.50 1.40 90 ASP- : 5.24 5.64 0.00 0.00