Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.37 22 11.1 0.91 0 2.9 0.16 1 58.1 8.22 2 4.40 21 10.5 0.90 0 3.3 0.18 2 53.5 7.92 3 4.53 21 10.7 0.92 0 3.3 0.17 1 56.6 7.63 4 4.55 17 10.5 0.91 0 2.9 0.17 2 57.1 8.02 5 4.58 18 10.6 0.88 1 4.2 0.21 2 50.9 9.30 6 4.60 17 10.7 0.90 0 2.7 0.17 2 64.0 8.29 7 4.63 22 12.0 0.87 1 4.2 0.24 1 56.7 7.20 8 4.67 20 11.4 0.85 1 3.5 0.25 1 51.2 8.85 9 4.70 17 10.6 0.91 0 3.0 0.16 3 56.0 8.54 10 4.78 23 12.0 0.91 0 3.5 0.16 1 49.9 6.69 11 4.81 21 11.2 0.89 0 3.2 0.20 2 67.0 8.41 12 4.84 19 11.5 0.92 0 3.3 0.17 1 45.7 7.45 13 4.93 24 12.0 0.89 1 3.9 0.21 3 55.6 6.96 14 4.98 22 11.9 0.91 0 3.4 0.16 1 59.0 8.51 15 5.03 21 11.4 0.88 1 5.1 0.23 7 99.7 11.46 16 5.04 23 12.3 0.91 1 4.4 0.22 3 64.0 7.66 17 5.04 24 12.3 0.93 0 3.6 0.17 1 54.3 6.78 18 5.06 22 13.0 0.91 0 4.3 0.17 1 64.0 7.57 19 5.09 23 11.9 0.91 0 3.6 0.16 1 57.5 7.05 20 5.18 23 12.0 0.96 0 4.1 0.17 1 60.4 8.31 Ave 4.79 21 11.5 0.90 0 3.6 0.19 2 59.1 8.04 +/- 0.24 2 0.7 0.02 0 0.6 0.03 1 10.7 1.05 Min 4.37 17 10.5 0.85 0 2.7 0.16 1 45.7 6.69 Max 5.18 24 13.0 0.96 1 5.1 0.25 7 99.7 11.46 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 13 - HN ASN 15 3.24 20 0.55 0.62 +++++*++++++++++++++ Upper HA SER 49 - HB2 SER 49 2.77 2 0.11 0.21 + * Upper HA GLU- 56 - HN ASN 57 2.71 1 0.03 0.21 * Upper HA LYS+ 108 - HN LYS+ 110 2.52 20 0.42 0.44 ++++++*+++++++++++++ Upper HA LEU 90 - HN GLY 92 2.96 16 0.26 0.43 +++++++ ++*+ ++ ++ + Upper HN ILE 19 - HB ILE 19 3.36 1 0.02 0.36 * Upper HN VAL 62 - HB VAL 62 3.30 4 0.05 0.22 + + *+ Upper HN VAL 80 - HB VAL 80 3.27 1 0.01 0.21 * Upper HA ASN 15 - HB3 GLU- 18 3.83 20 0.39 0.50 +++++++++*++++++++++ Upper HN THR 38 - HB THR 38 3.39 1 0.06 0.24 * Upper HB THR 38 - HN THR 39 3.80 1 0.06 0.27 * Upper HA ILE 100 - HB ILE 101 3.92 2 0.16 0.24 * + Upper HB2 ASP- 36 - HN ALA 37 3.67 1 0.04 0.30 * Upper HB3 LEU 17 - HN GLU- 18 4.11 8 0.12 0.32 * + +++ + ++ Upper HB2 LEU 17 - HN GLU- 18 4.11 16 0.35 0.55 +++++ +*++++++ +++ Upper HA ASN 57 - HN GLY 58 3.08 1 0.03 0.48 * Upper HA SER 49 - HB3 SER 49 2.77 7 0.10 0.24 + + + + + + * Upper HG LEU 17 - HA ASP- 36 4.01 2 0.06 0.33 + * Upper HN GLN 102 - HN ALA 103 4.17 3 0.11 0.28 * + + Upper HN ASP- 36 - HN ALA 37 3.83 4 0.12 0.65 + ++ * Upper HB VAL 94 - HN THR 95 4.11 1 0.02 0.28 * Upper HN ALA 33 - HN PHE 34 4.23 4 0.15 0.25 + *++ Upper HA ASN 15 - HN LEU 17 3.39 18 0.29 0.37 +++*++++ +++++ +++++ Upper HN TRP 51 - HB2 TRP 51 3.08 2 0.05 0.49 + * Upper HN ALA 93 - HN VAL 94 3.76 20 0.60 0.75 +++++++++++*++++++++ Upper HN VAL 94 - HA VAL 94 2.68 1 0.19 0.26 * Upper HA GLU- 109 - HN LYS+ 110 2.71 20 0.41 0.44 +++++++++++++++++*++ Upper HN HIS+ 14 - HA ASN 15 3.73 20 0.33 0.47 +++++++++++++++++++* Upper HN THR 46 - HB THR 46 3.18 2 0.03 0.33 +* Upper HB ILE 48 - HN GLU- 50 3.45 20 0.90 0.96 +++++++++++++++++++* Upper HA VAL 87 - HN SER 88 3.30 1 0.02 0.21 * Upper HN LYS+ 60 - HN THR 61 3.08 1 0.12 0.25 * Upper HN THR 38 - HN THR 39 4.04 20 0.37 0.55 +++++++++++++*++++++ Upper HB3 ASP- 36 - HN ALA 37 3.67 1 0.03 0.21 * Upper HN ALA 37 - HA THR 38 4.54 4 0.08 0.30 + + * + Upper HA ARG+ 53 - HN GLU- 54 3.27 20 0.25 0.36 +++++++++++++++++*++ Upper HN VAL 87 - HN SER 88 3.76 3 0.03 0.23 + +* Upper HB2 LYS+ 78 - HN THR 79 3.76 1 0.04 0.26 * Upper HA PRO 52 - HN ARG+ 53 2.99 4 0.06 0.40 * + ++ Upper HN THR 95 - HN THR 96 4.29 1 0.11 0.26 * Upper HA GLU- 12 - HN ASN 15 3.64 6 0.19 0.27 + + + *+ + Upper HN ILE 19 - HN THR 95 3.52 20 0.45 0.51 +*++++++++++++++++++ Upper HA GLN 16 - HN LEU 17 3.24 20 0.32 0.37 +++*++++++++++++++++ Upper HB3 GLN 16 - HN LEU 17 3.70 1 0.01 0.23 * Upper HN LEU 17 - HB3 LEU 17 3.55 5 0.09 0.32 + * ++ + Upper HN ALA 11 - QB GLN 16 5.05 11 0.17 0.31 +++ + + *++ +++ Upper QB HIS+ 14 - HA ASN 15 4.02 16 0.33 0.71 +++ ++++*+ +++ ++++ Upper QB LYS+ 20 - HN VAL 94 4.99 1 0.07 0.36 * Upper HN THR 46 - QB GLU- 50 4.64 20 0.28 0.35 ++++*+++++++++++++++ Upper HA THR 46 - QB SER 49 3.28 5 0.18 0.31 + +++* Upper QG ARG+ 53 - HN LYS+ 55 4.58 2 0.06 0.35 * + Upper QD PRO 59 - HN LYS+ 60 4.43 17 0.20 0.24 +++ ++++ + +++++++*+ Upper QD PRO 59 - QG LYS+ 60 5.20 1 0.03 0.21 * Angle PHI LEU 17 229.00 273.00 1 3.38 5.27 * Angle PSI LEU 17 116.00 146.00 2 2.53 6.09 * + Angle PHI ILE 19 239.00 273.00 1 2.72 5.01 * Angle PSI PRO 35 119.00 149.00 1 0.83 7.35 * Angle PHI VAL 47 286.00 306.00 16 6.72 8.54 ++++ + *+ +++++++++ Angle PSI VAL 47 304.00 324.00 2 2.77 6.14 * + Angle PSI ILE 48 308.00 328.00 6 4.83 9.30 * ++ + + + Angle PSI GLY 92 349.00 11.00 1 1.96 7.69 * Angle PHI ALA 93 251.00 297.00 1 0.86 11.38 * Angle PSI ALA 93 109.00 151.00 1 1.99 11.46 * Angle PHI VAL 94 245.00 279.00 4 4.06 9.11 ++ + * Angle PSI VAL 94 119.00 147.00 1 2.19 5.34 * 53 violated distance constraints. 12 violated angle constraints. RMSDs for residues 10..108: Average backbone RMSD to mean : 1.80 +/- 0.26 A (1.42..2.52 A) Average heavy atom RMSD to mean : 2.44 +/- 0.27 A (1.90..3.02 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 2.22 2.80 3.10 2.46 2.66 2.01 2.16 2.66 2.48 2.88 2.83 2.45 2.88 2.89 2.58 2.76 3.17 2.64 2.95 1.88 2 2.90 1.63 2.19 2.06 2.38 2.42 2.14 2.46 1.57 2.63 2.29 2.75 2.29 3.30 2.70 2.18 2.23 2.37 2.48 1.42 3 3.43 2.26 2.24 2.52 2.54 2.61 2.12 2.79 1.51 2.53 2.41 3.21 2.31 3.54 3.10 2.07 1.99 2.39 2.45 1.65 4 4.01 3.13 3.21 1.99 2.34 3.31 2.65 2.39 2.38 2.19 2.85 3.22 2.00 3.31 2.87 2.90 2.38 2.10 2.25 1.77 5 3.54 2.99 3.46 2.96 2.41 2.87 2.20 2.56 2.38 2.57 2.64 2.63 2.13 2.80 2.00 2.91 2.54 1.96 2.29 1.53 6 3.67 3.40 3.50 3.11 3.52 2.75 2.42 2.15 2.40 2.06 2.61 2.52 2.11 3.29 2.59 2.76 2.44 2.50 2.51 1.65 7 2.69 3.21 3.46 4.28 3.94 3.91 2.17 2.93 2.32 2.89 2.88 2.72 2.89 3.22 2.86 2.30 2.80 2.80 2.77 1.95 8 3.18 2.80 2.79 3.55 3.08 3.30 3.27 2.51 2.06 2.68 2.55 2.64 2.48 2.84 2.38 2.34 2.68 2.47 2.54 1.53 9 3.66 3.55 3.81 3.26 3.67 2.92 4.00 3.48 2.62 2.60 2.92 2.81 2.27 3.04 2.54 3.10 2.80 2.45 2.54 1.85 10 3.28 2.38 2.48 3.28 3.27 3.28 3.19 2.76 3.55 2.76 2.22 3.01 2.26 3.60 3.01 2.34 2.17 2.57 2.47 1.59 11 4.12 3.74 3.63 3.10 3.73 3.10 4.16 3.80 3.77 3.90 3.16 3.21 2.30 3.26 3.07 2.73 2.23 2.03 2.21 1.85 12 3.56 3.04 3.15 3.88 3.55 3.84 3.69 3.41 4.05 3.15 4.33 3.09 2.32 3.88 2.90 2.80 2.72 2.82 3.09 2.06 13 3.33 3.44 3.97 4.12 3.54 3.54 3.60 3.50 3.76 3.73 4.46 3.90 3.07 2.57 2.47 3.00 3.18 3.03 2.99 2.15 14 3.95 3.28 3.36 2.81 3.10 2.89 4.00 3.46 3.18 3.17 3.38 3.38 3.97 3.22 2.37 2.80 2.17 2.13 2.13 1.56 15 3.79 3.84 4.08 4.09 3.71 4.22 4.06 3.79 4.02 4.28 4.33 4.72 3.29 4.03 2.56 3.47 3.61 2.61 3.14 2.52 16 3.48 3.29 3.82 3.73 2.86 3.43 3.77 3.10 3.37 3.63 4.26 3.67 3.09 3.16 3.36 3.36 2.97 2.16 2.56 1.92 17 3.75 2.95 2.95 3.99 3.77 3.89 3.40 3.17 4.30 3.33 3.67 3.56 3.87 3.89 4.24 4.13 2.49 2.78 2.81 1.98 18 4.09 3.24 3.09 3.65 3.54 3.59 3.92 3.72 3.92 3.43 3.35 3.68 4.02 3.32 4.34 3.79 3.32 2.28 1.96 1.78 19 3.76 3.13 3.21 3.03 3.03 3.61 4.00 3.29 3.58 3.45 3.00 3.82 3.94 3.28 3.46 3.17 3.51 3.21 1.92 1.54 20 4.02 3.43 3.46 3.14 3.23 3.53 3.87 3.59 3.63 3.43 3.10 4.13 3.95 3.20 3.91 3.49 3.64 2.92 2.59 1.71 mean 2.52 1.90 2.17 2.40 2.24 2.38 2.68 2.13 2.61 2.15 2.73 2.69 2.71 2.28 3.02 2.40 2.60 2.52 2.22 2.38 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 2.66 +/- 0.31 A (2.01..3.17 A) (heavy): 3.59 +/- 0.39 A (2.69..4.12 A) Structure 2 (bb ): 2.33 +/- 0.38 A (1.57..3.30 A) (heavy): 3.16 +/- 0.40 A (2.26..3.84 A) Structure 3 (bb ): 2.46 +/- 0.50 A (1.51..3.54 A) (heavy): 3.32 +/- 0.47 A (2.26..4.08 A) Structure 4 (bb ): 2.56 +/- 0.45 A (1.99..3.31 A) (heavy): 3.49 +/- 0.46 A (2.81..4.28 A) Structure 5 (bb ): 2.42 +/- 0.30 A (1.96..2.91 A) (heavy): 3.39 +/- 0.32 A (2.86..3.94 A) Structure 6 (bb ): 2.50 +/- 0.27 A (2.06..3.29 A) (heavy): 3.49 +/- 0.34 A (2.89..4.22 A) Structure 7 (bb ): 2.71 +/- 0.34 A (2.01..3.31 A) (heavy): 3.71 +/- 0.41 A (2.69..4.28 A) Structure 8 (bb ): 2.42 +/- 0.23 A (2.06..2.84 A) (heavy): 3.32 +/- 0.32 A (2.76..3.80 A) Structure 9 (bb ): 2.64 +/- 0.25 A (2.15..3.10 A) (heavy): 3.66 +/- 0.33 A (2.92..4.30 A) Structure 10 (bb ): 2.43 +/- 0.48 A (1.51..3.60 A) (heavy): 3.31 +/- 0.45 A (2.38..4.28 A) Structure 11 (bb ): 2.63 +/- 0.39 A (2.03..3.26 A) (heavy): 3.73 +/- 0.46 A (3.00..4.46 A) Structure 12 (bb ): 2.79 +/- 0.38 A (2.22..3.88 A) (heavy): 3.71 +/- 0.42 A (3.04..4.72 A) Structure 13 (bb ): 2.87 +/- 0.27 A (2.45..3.22 A) (heavy): 3.74 +/- 0.33 A (3.09..4.46 A) Structure 14 (bb ): 2.43 +/- 0.36 A (2.00..3.22 A) (heavy): 3.41 +/- 0.38 A (2.81..4.03 A) Structure 15 (bb ): 3.17 +/- 0.38 A (2.56..3.88 A) (heavy): 3.98 +/- 0.36 A (3.29..4.72 A) Structure 16 (bb ): 2.69 +/- 0.34 A (2.00..3.36 A) (heavy): 3.51 +/- 0.36 A (2.86..4.26 A) Structure 17 (bb ): 2.73 +/- 0.37 A (2.07..3.47 A) (heavy): 3.65 +/- 0.40 A (2.95..4.30 A) Structure 18 (bb ): 2.57 +/- 0.44 A (1.96..3.61 A) (heavy): 3.59 +/- 0.37 A (2.92..4.34 A) Structure 19 (bb ): 2.42 +/- 0.32 A (1.92..3.03 A) (heavy): 3.37 +/- 0.36 A (2.59..4.00 A) Structure 20 (bb ): 2.53 +/- 0.36 A (1.92..3.14 A) (heavy): 3.49 +/- 0.40 A (2.59..4.13 A) Mean structure (bb ): 1.79 +/- 0.26 A (1.42..2.52 A) (heavy): 2.44 +/- 0.27 A (1.90..3.02 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 10 GLU- : 4.24 4.83 0.00 0.00 11 ALA : 2.47 2.53 0.45 0.83 12 GLU- : 2.05 3.26 0.54 2.04 13 VAL : 1.64 1.96 0.25 0.79 14 HIS+ : 1.45 2.10 0.21 1.01 15 ASN : 1.30 1.92 0.08 0.96 16 GLN : 1.39 1.89 0.06 1.08 17 LEU : 1.00 1.46 0.05 1.04 18 GLU- : 0.72 1.41 0.08 1.20 19 ILE : 0.57 0.97 0.04 0.62 20 LYS+ : 0.52 0.92 0.07 0.72 21 PHE : 0.59 1.14 0.06 0.90 22 ARG+ : 0.70 1.45 0.13 1.32 23 LEU : 0.86 1.31 0.15 0.82 24 THR : 1.15 1.54 0.27 0.53 25 ASP- : 1.52 2.18 0.31 1.19 26 GLY : 2.34 2.30 0.80 0.92 27 SER : 1.42 1.43 0.32 0.76 28 ASP- : 0.89 1.19 0.11 0.61 29 ILE : 0.78 1.01 0.10 0.59 30 GLY : 1.15 1.17 0.16 0.29 31 PRO : 1.12 1.18 0.11 0.15 32 LYS+ : 0.93 1.47 0.11 0.96 33 ALA : 0.79 0.83 0.07 0.08 34 PHE : 0.85 1.44 0.08 0.84 35 PRO : 1.14 1.33 0.23 0.40 36 ASP- : 1.24 2.14 0.34 1.57 37 ALA : 1.74 2.02 0.51 0.76 38 THR : 1.68 2.02 0.25 0.71 39 THR : 1.46 1.77 0.22 0.74 40 VAL : 1.42 1.68 0.07 0.52 41 SER : 1.43 1.64 0.06 0.51 42 ALA : 1.24 1.25 0.06 0.09 43 LEU : 1.16 1.66 0.07 0.99 44 LYS+ : 1.14 2.04 0.06 1.55 45 GLU- : 1.17 1.91 0.05 1.35 46 THR : 1.13 1.36 0.04 0.45 47 VAL : 1.04 1.17 0.04 0.27 48 ILE : 1.01 1.09 0.04 0.16 49 SER : 1.12 1.32 0.05 0.43 50 GLU- : 1.13 1.85 0.13 1.33 51 TRP : 1.11 1.40 0.18 1.46 52 PRO : 1.49 1.68 0.23 0.48 53 ARG+ : 1.77 3.66 0.37 2.56 54 GLU- : 2.29 3.37 0.49 1.63 55 LYS+ : 2.48 3.42 0.42 1.53 56 GLU- : 2.86 4.09 0.45 1.71 57 ASN : 2.68 3.95 0.74 2.12 58 GLY : 1.57 1.56 0.41 0.56 59 PRO : 1.57 1.83 0.35 0.70 60 LYS+ : 2.26 3.74 0.67 2.15 61 THR : 1.28 1.44 0.20 0.40 62 VAL : 1.05 1.53 0.21 0.72 63 LYS+ : 1.36 2.66 0.17 1.30 64 GLU- : 0.84 1.62 0.17 1.30 65 VAL : 0.73 1.14 0.09 0.66 66 LYS+ : 0.76 1.57 0.10 1.28 67 LEU : 0.79 1.32 0.11 1.09 68 ILE : 0.84 0.98 0.09 0.50 69 SER : 1.09 1.25 0.07 0.48 70 ALA : 1.31 1.40 0.09 0.18 71 GLY : 1.24 1.27 0.07 0.09 72 LYS+ : 1.09 1.61 0.07 0.82 73 VAL : 1.03 1.28 0.10 0.63 74 LEU : 1.05 1.55 0.36 1.13 75 GLU- : 1.24 2.27 0.37 1.59 76 ASN : 1.82 2.49 0.34 1.04 77 SER : 1.62 1.93 0.33 0.79 78 LYS+ : 1.68 2.47 0.35 1.24 79 THR : 1.66 1.81 0.13 0.36 80 VAL : 1.88 2.19 0.14 0.41 81 LYS+ : 1.97 2.76 0.16 1.34 82 ASP- : 1.84 2.19 0.25 1.00 83 TYR : 2.12 3.33 0.43 1.79 84 ARG+ : 1.90 3.57 0.68 3.69 85 SER : 2.30 2.84 0.69 1.46 86 PRO : 3.38 4.07 1.13 1.80 87 VAL : 3.00 3.32 0.54 1.31 88 SER : 2.62 3.16 0.65 1.29 89 ASN : 2.28 3.47 0.86 2.71 90 LEU : 1.93 2.41 0.25 1.19 91 ALA : 1.46 1.57 0.26 0.36 92 GLY : 1.30 1.38 0.20 0.25 93 ALA : 1.13 1.16 0.13 0.20 94 VAL : 0.86 1.02 0.05 0.59 95 THR : 0.77 0.88 0.04 0.17 96 THR : 0.78 1.07 0.06 0.56 97 MET : 0.70 1.24 0.14 1.01 98 HIS+ : 0.66 1.87 0.07 1.60 99 VAL : 0.63 0.75 0.08 0.17 100 ILE : 0.61 1.04 0.09 0.74 101 ILE : 0.71 0.98 0.09 0.35 102 GLN : 0.97 1.44 0.10 1.11 103 ALA : 1.34 1.48 0.47 0.81 104 PRO : 2.30 2.92 0.64 1.32 105 VAL : 2.05 2.39 0.43 1.19 106 THR : 3.01 3.81 0.54 1.36 107 GLU- : 3.12 4.05 0.55 1.64 108 LYS+ : 3.45 5.28 0.88 3.14 109 GLU- : 3.78 5.11 1.08 2.78 110 LYS+ : 2.98 4.68 0.83 3.21 111 LYS+ : 2.58 3.16 0.41 1.72 112 PRO : 2.65 2.59 0.35 0.60 113 LYS+ : 3.80 4.96 0.87 2.89 114 GLY : 5.14 5.23 0.85 1.21 115 ASP- : 5.70 6.32 0.74 2.21 116 PRO : 6.11 6.58 0.82 1.53 117 LYS+ : 6.01 7.26 0.65 2.01 118 MET : 5.73 6.60 0.77 2.46 119 ASN : 5.06 5.90 0.74 2.27 120 LYS+ : 3.66 4.56 0.80 3.04 121 CYS : 2.26 2.54 0.55 1.04 122 VAL : 2.35 2.78 0.39 1.08 123 CYS : 3.79 4.04 0.61 1.13 124 SER : 5.75 6.14 0.56 1.02 125 VAL : 7.92 8.46 0.64 1.39 126 MET : 9.71 10.29 0.00 0.00