Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.26 19 11.9 0.80 0 2.6 0.17 2 54.6 6.05 2 4.34 22 11.8 0.80 0 2.6 0.17 3 65.3 6.12 3 4.45 17 13.1 0.79 0 2.7 0.15 2 60.9 6.33 4 4.56 22 12.9 0.80 0 2.6 0.17 2 59.2 6.08 5 4.69 19 13.2 0.80 0 3.3 0.16 3 70.7 6.31 6 4.69 23 12.4 0.79 1 3.5 0.23 2 59.5 6.77 7 4.70 21 12.7 0.80 1 3.2 0.27 2 66.7 6.22 8 4.77 22 12.7 0.80 1 2.9 0.22 3 64.8 6.09 9 4.83 19 13.5 0.79 0 3.3 0.15 2 58.9 5.95 10 4.85 22 12.7 0.80 1 3.2 0.28 2 62.4 5.99 11 4.88 18 13.7 0.79 0 3.6 0.17 3 56.4 6.00 12 4.98 20 13.7 0.80 0 2.8 0.19 3 58.7 5.79 13 4.98 22 13.2 0.80 1 3.9 0.26 2 72.0 5.59 14 4.99 22 13.3 0.80 1 3.6 0.28 3 82.1 6.35 15 5.02 24 14.0 0.79 0 3.0 0.16 4 67.5 6.97 16 5.04 23 14.2 0.80 0 3.5 0.15 2 69.3 5.75 17 5.07 22 13.3 0.79 1 3.6 0.26 2 58.6 6.11 18 5.11 22 13.2 0.80 0 2.7 0.17 2 59.7 5.98 19 5.12 21 13.7 0.80 0 3.0 0.18 2 66.0 6.58 20 5.16 21 14.3 0.80 0 3.1 0.17 2 58.6 6.42 Ave 4.82 21 13.2 0.80 0 3.1 0.20 2 63.6 6.17 +/- 0.26 2 0.7 0.00 0 0.4 0.05 1 6.4 0.33 Min 4.26 17 11.8 0.79 0 2.6 0.15 2 54.6 5.59 Max 5.16 24 14.3 0.80 1 3.9 0.28 4 82.1 6.97 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 SER 49 - HB2 SER 49 2.71 5 0.16 0.23 ++ + * + Upper HA GLU- 54 - HN LYS+ 55 3.30 1 0.10 0.20 * Upper HA LYS+ 108 - HN LYS+ 110 2.46 20 0.50 0.51 +*++++++++++++++++++ Upper HN LEU 17 - HB3 LEU 17 3.42 1 0.06 0.27 * Upper HN VAL 80 - HB VAL 80 3.11 1 0.02 0.34 * Upper HA THR 24 - HB THR 24 2.77 2 0.06 0.26 + * Upper HN GLU- 18 - HB3 GLU- 18 3.45 5 0.16 0.47 ++ +* + Upper HA ALA 42 - HB2 GLU- 45 3.80 2 0.04 0.45 * + Upper HB THR 38 - HN THR 39 3.70 5 0.19 0.28 +++ * + Upper HB2 ASP- 36 - HN ALA 37 3.42 1 0.02 0.20 * Upper HB3 LEU 17 - HN GLU- 18 4.01 1 0.07 0.28 * Upper HA ALA 42 - HB3 GLU- 45 3.80 1 0.02 0.27 * Upper HA SER 49 - HB3 SER 49 2.71 4 0.17 0.28 ++ +* Upper HN GLN 16 - HB3 GLN 16 3.45 1 0.02 0.26 * Upper HA GLU- 56 - HB3 GLU- 56 2.74 18 0.24 0.28 +++++++++ *+ +++++++ Upper HB3 PRO 52 - HN GLU- 54 4.04 8 0.18 0.24 + + ++ + + *+ Upper HG3 GLU- 18 - HA LYS+ 32 5.50 1 0.02 0.23 * Upper HA GLU- 45 - QD1 ILE 48 4.05 1 0.03 0.23 * Upper HN GLN 102 - HN ALA 103 3.89 20 0.33 0.34 +++++++++++++++++++* Upper HB VAL 94 - HN THR 95 3.83 4 0.08 0.29 + * + + Upper HN ARG+ 22 - HB2 ARG+ 22 3.49 1 0.01 0.29 * Upper HN ALA 33 - HN PHE 34 3.98 20 0.41 0.46 +++*++++++++++++++++ Upper HA GLU- 18 - HN ILE 19 3.18 5 0.11 0.46 + ++ + * Upper HA ILE 48 - HN TRP 51 3.86 3 0.14 0.26 + *+ Upper HA LYS+ 55 - HN GLU- 56 2.83 3 0.12 0.40 ++ * Upper HN GLU- 56 - HB3 GLU- 56 3.14 10 0.18 0.27 ++ +++* + + ++ Upper HN GLU- 56 - HB2 GLU- 56 3.14 1 0.05 0.38 * Upper HN LYS+ 108 - HA LYS+ 108 2.59 2 0.09 0.29 + * Upper HN VAL 40 - HB VAL 40 3.27 2 0.03 0.21 + * Upper HA THR 39 - HN VAL 40 3.27 1 0.02 0.36 * Upper HA GLU- 109 - HN LYS+ 110 2.52 20 0.57 0.57 +++++++++++++++++++* Upper HN VAL 62 - HB VAL 62 3.24 2 0.02 0.26 + * Upper HN GLN 16 - HB2 GLN 16 3.45 1 0.04 0.23 * Upper HA GLU- 64 - HN VAL 65 3.36 1 0.02 0.20 * Upper HN VAL 65 - HB VAL 65 3.39 2 0.03 0.28 +* Upper HB2 LYS+ 44 - HN GLU- 45 3.55 2 0.05 0.47 + * Upper HA VAL 87 - HN SER 88 3.08 3 0.04 0.26 +* + Upper HN LYS+ 60 - HN THR 61 2.87 2 0.06 0.30 +* Upper HN THR 38 - HN THR 39 3.80 20 0.55 0.78 +++++++++++*++++++++ Upper HB3 ASP- 36 - HN ALA 37 3.42 2 0.03 0.24 + * Upper HA ARG+ 53 - HN GLU- 54 3.21 20 0.28 0.29 +++++++++*++++++++++ Upper HN ASN 57 - HA ASN 57 2.68 8 0.19 0.24 + + ++ +*++ Upper HB3 GLU- 56 - HN ASN 57 3.55 1 0.01 0.20 * Upper HA ALA 91 - HN GLY 92 2.80 1 0.02 0.41 * Upper HN ALA 91 - HN GLY 92 3.58 1 0.01 0.30 * Upper HB2 LYS+ 78 - HN THR 79 3.52 19 0.25 0.28 +++++*+++++ ++++++++ Upper HN LEU 74 - HB2 LEU 74 3.36 1 0.02 0.26 * Upper HA GLU- 56 - HN ASN 57 2.65 7 0.18 0.25 ++ *+++ + Upper HN THR 95 - HN THR 96 4.01 20 0.37 0.39 *+++++++++++++++++++ Upper HN VAL 62 - HN GLU- 64 4.04 1 0.08 0.22 * Upper HN ILE 19 - HN PHE 34 3.27 3 0.12 0.26 * + + Upper HN VAL 47 - HN ILE 48 2.56 12 0.19 0.33 + +++ ++ ++++*+ Upper HN ALA 91 - HA ALA 91 2.62 1 0.11 0.32 * Upper HN LEU 90 - HN ALA 91 3.49 20 0.80 0.80 +++++++++++++++*++++ Upper HN ALA 93 - HN VAL 94 3.52 20 0.61 0.63 ++++++++++++*+++++++ Upper HN VAL 94 - HA VAL 94 2.49 20 0.39 0.41 ++*+++++++++++++++++ Upper HN TRP 51 - HE3 TRP 51 4.73 3 0.13 0.30 ++ * Upper HN LYS+ 78 - HG3 LYS+ 78 4.26 19 0.29 0.42 ++ +++++++++++++*+++ Upper HN LYS+ 78 - HG2 LYS+ 78 4.26 1 0.10 0.21 * Upper QG GLU- 18 - HA LYS+ 32 4.63 2 0.05 0.27 + * Upper QB LYS+ 20 - HN VAL 94 4.61 13 0.23 0.46 ++ +++ ++ ++++ + * Upper HN THR 46 - QB GLU- 50 4.40 20 0.45 0.55 ++++++*+++++++++++++ Upper HA VAL 47 - QB TRP 51 3.40 2 0.04 0.26 +* Upper QG LYS+ 78 - QG2 THR 79 4.40 1 0.06 0.21 * Angle PHI ILE 19 239.00 273.00 1 1.97 5.29 * Angle PSI ALA 33 120.00 148.00 2 4.02 6.97 + * Angle PSI LYS+ 44 314.00 10.00 1 0.46 5.51 * Angle PSI VAL 47 304.00 324.00 2 1.58 6.23 + * Angle PSI ARG+ 53 314.00 334.00 2 4.51 5.53 + * Angle PSI LEU 90 119.00 151.00 20 5.83 6.33 ++*+++++++++++++++++ Angle PSI ALA 93 109.00 151.00 20 5.99 6.77 +++++*++++++++++++++ 64 violated distance constraints. 7 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 2.06 +/- 0.30 A (1.51..2.61 A) Average heavy atom RMSD to mean : 2.60 +/- 0.31 A (2.13..3.15 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 10..108.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 2.53 3.25 3.51 2.84 3.63 2.86 1.88 2.25 2.38 2.75 3.06 3.35 2.40 2.04 3.06 3.24 3.55 2.99 3.20 1.95 2 3.19 2.44 3.37 2.95 3.33 3.07 1.93 2.42 2.50 3.41 3.06 3.14 3.06 3.22 4.28 2.87 3.85 2.73 3.47 2.17 3 3.80 3.05 3.01 2.21 2.40 2.05 2.77 2.46 2.92 3.47 3.24 1.89 3.12 4.06 4.08 2.39 3.75 1.92 3.38 2.01 4 4.21 4.07 3.95 2.45 2.83 2.70 2.91 2.87 3.42 4.11 3.41 2.90 3.55 3.61 2.98 2.64 3.19 2.87 3.22 2.28 5 3.62 3.60 2.89 3.33 2.00 1.39 2.66 2.15 2.85 2.84 2.80 2.23 2.71 3.44 2.99 2.54 3.28 2.39 2.51 1.51 6 4.07 3.81 3.18 3.75 2.85 2.27 3.37 2.75 2.92 3.59 3.25 2.27 3.21 4.08 3.53 2.22 3.35 2.35 2.96 2.09 7 3.50 3.80 2.87 3.60 2.27 3.22 2.49 2.50 2.88 2.88 3.12 1.78 2.47 3.47 3.13 2.52 3.22 2.07 2.89 1.57 8 2.61 2.77 3.56 3.94 3.53 4.10 3.30 2.35 2.34 3.18 3.09 2.77 2.38 2.38 3.50 2.79 3.36 2.46 3.38 1.73 9 2.95 3.30 3.09 3.60 3.02 3.28 3.22 3.27 2.30 2.98 2.78 2.88 2.33 3.01 3.36 3.12 3.61 2.34 2.81 1.66 10 3.09 3.42 3.81 4.35 3.97 3.70 3.86 3.25 3.17 3.15 3.06 3.18 2.22 2.89 3.61 3.11 3.67 2.80 3.09 1.97 11 3.71 4.19 4.07 4.94 3.63 4.24 3.53 4.03 3.88 4.12 3.14 3.70 3.06 2.70 3.39 3.78 3.27 3.31 2.25 2.37 12 3.79 3.62 3.91 4.15 3.53 4.01 3.77 3.92 3.63 4.20 3.94 3.60 3.23 3.27 3.73 2.81 3.22 3.16 2.83 2.27 13 3.89 3.90 2.80 4.16 3.12 3.14 2.69 3.35 3.47 4.12 4.32 4.35 2.95 4.03 3.70 2.38 3.39 2.08 3.44 2.06 14 3.23 3.94 3.87 4.30 3.41 3.63 3.06 3.36 3.16 3.16 4.04 3.91 3.67 2.87 3.52 3.57 3.72 2.72 3.26 2.06 15 3.02 4.00 4.93 4.49 4.40 4.86 4.32 3.22 4.17 3.92 3.52 4.12 4.92 3.99 2.84 3.71 3.10 3.52 2.89 2.41 16 3.74 4.86 4.79 3.68 3.84 4.11 3.93 4.37 4.02 4.35 4.06 4.62 4.57 4.21 3.55 3.47 2.61 3.79 2.78 2.61 17 3.62 3.56 3.28 3.47 3.37 2.77 3.32 3.49 3.66 3.87 4.45 3.61 3.26 3.96 4.42 3.92 2.82 2.37 3.42 2.02 18 4.32 4.63 4.70 4.12 4.18 4.30 4.18 4.14 4.56 4.69 3.92 4.12 4.39 4.66 3.60 3.36 3.73 3.27 2.54 2.49 19 3.36 3.33 2.87 3.67 3.33 3.30 3.03 3.26 2.98 3.53 4.07 3.80 3.24 3.44 4.25 4.37 2.94 4.23 3.24 1.78 20 4.03 4.18 3.86 3.97 3.21 3.76 3.55 4.20 3.54 4.22 2.96 3.66 4.19 4.13 3.80 3.57 4.25 3.44 4.03 2.13 mean 2.33 2.60 2.49 2.91 2.14 2.53 2.13 2.33 2.19 2.70 2.89 2.82 2.65 2.58 3.04 3.06 2.43 3.15 2.28 2.68 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.88 +/- 0.52 A (1.88..3.63 A) (heavy): 3.57 +/- 0.46 A (2.61..4.32 A) Structure 2 (bb ): 3.03 +/- 0.55 A (1.93..4.28 A) (heavy): 3.75 +/- 0.52 A (2.77..4.86 A) Structure 3 (bb ): 2.89 +/- 0.68 A (1.89..4.08 A) (heavy): 3.65 +/- 0.67 A (2.80..4.93 A) Structure 4 (bb ): 3.13 +/- 0.41 A (2.45..4.11 A) (heavy): 3.99 +/- 0.39 A (3.33..4.94 A) Structure 5 (bb ): 2.59 +/- 0.48 A (1.39..3.44 A) (heavy): 3.43 +/- 0.50 A (2.27..4.40 A) Structure 6 (bb ): 2.96 +/- 0.59 A (2.00..4.08 A) (heavy): 3.69 +/- 0.54 A (2.77..4.86 A) Structure 7 (bb ): 2.62 +/- 0.53 A (1.39..3.47 A) (heavy): 3.42 +/- 0.51 A (2.27..4.32 A) Structure 8 (bb ): 2.74 +/- 0.49 A (1.88..3.50 A) (heavy): 3.56 +/- 0.49 A (2.61..4.37 A) Structure 9 (bb ): 2.70 +/- 0.40 A (2.15..3.61 A) (heavy): 3.47 +/- 0.44 A (2.95..4.56 A) Structure 10 (bb ): 2.91 +/- 0.42 A (2.22..3.67 A) (heavy): 3.83 +/- 0.46 A (3.09..4.69 A) Structure 11 (bb ): 3.21 +/- 0.43 A (2.25..4.11 A) (heavy): 3.98 +/- 0.41 A (2.96..4.94 A) Structure 12 (bb ): 3.15 +/- 0.25 A (2.78..3.73 A) (heavy): 3.93 +/- 0.28 A (3.53..4.62 A) Structure 13 (bb ): 2.93 +/- 0.67 A (1.78..4.03 A) (heavy): 3.76 +/- 0.63 A (2.69..4.92 A) Structure 14 (bb ): 2.97 +/- 0.46 A (2.22..3.72 A) (heavy): 3.74 +/- 0.45 A (3.06..4.66 A) Structure 15 (bb ): 3.22 +/- 0.56 A (2.04..4.08 A) (heavy): 4.08 +/- 0.54 A (3.02..4.93 A) Structure 16 (bb ): 3.39 +/- 0.44 A (2.61..4.28 A) (heavy): 4.10 +/- 0.43 A (3.36..4.86 A) Structure 17 (bb ): 2.93 +/- 0.49 A (2.22..3.78 A) (heavy): 3.63 +/- 0.45 A (2.77..4.45 A) Structure 18 (bb ): 3.31 +/- 0.36 A (2.54..3.85 A) (heavy): 4.17 +/- 0.41 A (3.36..4.70 A) Structure 19 (bb ): 2.76 +/- 0.53 A (1.92..3.79 A) (heavy): 3.53 +/- 0.47 A (2.87..4.37 A) Structure 20 (bb ): 3.03 +/- 0.35 A (2.25..3.47 A) (heavy): 3.82 +/- 0.37 A (2.96..4.25 A) Mean structure (bb ): 2.06 +/- 0.30 A (1.51..2.61 A) (heavy): 2.60 +/- 0.31 A (2.13..3.15 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 7.07 7.75 0.00 0.00 11 ALA : 6.03 6.20 0.90 1.48 12 GLU- : 4.92 6.17 0.87 2.89 13 VAL : 3.97 4.58 0.92 2.08 14 HIS+ : 3.30 4.89 0.97 2.72 15 ASN : 2.37 2.88 0.61 1.83 16 GLN : 2.66 3.62 0.40 1.82 17 LEU : 2.52 3.56 0.53 1.82 18 GLU- : 1.08 1.90 0.63 2.64 19 ILE : 0.78 0.92 0.13 0.54 20 LYS+ : 0.68 0.85 0.06 0.53 21 PHE : 0.71 1.08 0.05 0.77 22 ARG+ : 0.71 1.31 0.11 1.08 23 LEU : 0.80 1.28 0.12 0.69 24 THR : 1.00 1.39 0.21 0.69 25 ASP- : 1.74 2.40 0.26 1.02 26 GLY : 2.36 2.44 0.70 0.94 27 SER : 1.58 1.66 0.42 0.77 28 ASP- : 1.08 1.41 0.13 0.74 29 ILE : 0.98 1.18 0.09 0.52 30 GLY : 1.07 1.07 0.12 0.22 31 PRO : 0.99 1.04 0.11 0.15 32 LYS+ : 0.98 1.57 0.08 1.20 33 ALA : 0.99 1.05 0.06 0.08 34 PHE : 0.90 1.21 0.05 0.83 35 PRO : 1.09 1.14 0.04 0.07 36 ASP- : 1.24 1.66 0.08 0.83 37 ALA : 1.29 1.38 0.13 0.29 38 THR : 1.05 1.19 0.16 0.38 39 THR : 1.04 1.37 0.19 0.76 40 VAL : 0.98 1.19 0.06 0.51 41 SER : 1.07 1.18 0.05 0.31 42 ALA : 1.01 1.02 0.03 0.05 43 LEU : 0.85 1.37 0.05 1.09 44 LYS+ : 0.86 1.60 0.04 1.24 45 GLU- : 0.96 1.58 0.04 1.22 46 THR : 0.91 0.99 0.05 0.17 47 VAL : 0.80 0.80 0.07 0.21 48 ILE : 1.02 1.21 0.06 0.46 49 SER : 1.31 1.47 0.08 0.17 50 GLU- : 1.20 1.98 0.15 1.36 51 TRP : 1.08 1.18 0.14 0.45 52 PRO : 1.34 1.41 0.09 0.16 53 ARG+ : 1.91 2.87 0.11 1.90 54 GLU- : 2.60 3.26 0.15 1.27 55 LYS+ : 2.36 2.94 0.20 1.25 56 GLU- : 2.14 2.51 0.21 1.19 57 ASN : 2.31 3.10 0.31 1.08 58 GLY : 2.12 2.30 0.49 0.89 59 PRO : 1.87 2.30 0.77 1.66 60 LYS+ : 2.20 3.74 0.98 3.01 61 THR : 1.48 1.70 0.12 0.30 62 VAL : 1.16 1.49 0.13 0.64 63 LYS+ : 1.47 2.45 0.17 1.47 64 GLU- : 1.13 1.77 0.20 1.21 65 VAL : 0.98 1.37 0.15 0.66 66 LYS+ : 0.66 1.40 0.11 1.09 67 LEU : 0.61 1.19 0.11 1.05 68 ILE : 0.58 0.79 0.07 0.47 69 SER : 0.79 0.94 0.06 0.35 70 ALA : 0.96 1.01 0.03 0.05 71 GLY : 0.93 0.96 0.03 0.05 72 LYS+ : 0.89 1.52 0.06 1.07 73 VAL : 0.90 1.16 0.06 0.63 74 LEU : 0.90 1.22 0.22 0.90 75 GLU- : 1.02 1.86 0.31 1.60 76 ASN : 1.62 2.16 0.20 0.83 77 SER : 1.62 1.95 0.13 0.41 78 LYS+ : 1.36 2.03 0.17 0.87 79 THR : 1.59 1.80 0.11 0.24 80 VAL : 2.13 2.47 0.14 0.33 81 LYS+ : 2.28 2.74 0.11 1.02 82 ASP- : 2.04 2.25 0.16 0.69 83 TYR : 2.16 3.30 0.22 2.21 84 ARG+ : 2.25 3.64 0.29 2.33 85 SER : 2.31 2.59 0.24 0.60 86 PRO : 2.71 3.05 0.38 0.79 87 VAL : 2.50 3.06 0.46 1.13 88 SER : 2.26 2.62 0.63 1.26 89 ASN : 1.91 2.41 0.33 1.26 90 LEU : 1.36 1.99 0.17 1.23 91 ALA : 1.25 1.33 0.17 0.30 92 GLY : 1.17 1.17 0.07 0.09 93 ALA : 0.99 0.99 0.03 0.04 94 VAL : 0.79 1.03 0.02 0.64 95 THR : 0.64 0.77 0.02 0.22 96 THR : 0.63 0.92 0.04 0.53 97 MET : 0.59 1.10 0.09 0.94 98 HIS+ : 0.60 1.17 0.06 0.92 99 VAL : 0.67 0.92 0.08 0.39 100 ILE : 0.68 0.95 0.12 0.58 101 ILE : 0.85 1.12 0.08 0.57 102 GLN : 1.31 1.67 0.09 1.21 103 ALA : 1.83 1.92 0.20 0.39 104 PRO : 2.52 2.78 0.36 0.63 105 VAL : 2.43 2.66 0.19 0.77 106 THR : 2.56 2.88 0.21 0.74 107 GLU- : 3.16 4.23 0.50 1.63 108 LYS+ : 3.41 4.99 0.61 2.21 109 GLU- : 3.52 5.04 0.97 2.57 110 LYS+ : 2.67 4.34 0.88 3.40 111 LYS+ : 2.16 2.45 0.45 1.57 112 PRO : 2.16 2.19 0.30 0.52 113 LYS+ : 3.14 4.36 0.68 2.48 114 GLY : 4.51 4.66 0.88 1.11 115 ASP- : 5.24 5.50 0.95 2.45 116 PRO : 6.80 7.19 1.07 1.82 117 LYS+ : 7.01 7.61 0.76 1.75 118 MET : 7.84 8.69 0.94 2.98 119 ASN : 7.37 7.71 0.72 2.13 120 LYS+ : 5.98 7.50 0.98 3.67 121 CYS : 4.37 4.53 0.86 1.45 122 VAL : 4.04 4.26 0.62 1.53 123 CYS : 5.39 5.67 0.84 1.59 124 SER : 7.32 7.73 0.77 1.47 125 VAL : 9.55 10.22 0.79 1.90 126 MET : 11.21 11.72 0.00 0.00