Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.41 25 7.9 0.82 2 4.9 0.27 0 60.0 4.48 2 3.70 25 8.1 0.83 3 5.5 0.24 2 69.7 7.17 3 4.00 33 9.0 0.83 2 5.8 0.24 2 59.2 5.93 4 4.10 29 9.0 0.83 1 5.0 0.20 2 61.3 6.60 5 4.44 30 9.7 0.81 2 6.7 0.32 1 54.9 5.37 6 4.47 30 9.7 0.86 1 4.7 0.20 6 90.5 8.02 7 4.74 34 9.6 0.83 3 6.3 0.30 5 76.8 8.02 8 4.77 34 10.8 0.81 4 7.2 0.26 3 60.6 7.00 9 5.51 36 11.2 0.83 3 8.1 0.25 6 77.5 13.02 10 5.52 37 11.4 0.82 5 7.3 0.24 4 71.7 10.23 11 5.61 35 11.4 0.81 5 7.7 0.34 1 65.9 5.04 12 5.84 39 10.7 0.80 6 8.4 0.24 6 96.5 9.76 13 6.01 46 13.4 0.80 2 8.1 0.24 2 69.0 8.63 14 6.02 35 10.6 0.80 5 6.9 0.38 4 77.8 12.71 15 6.07 37 11.4 0.87 4 7.8 0.36 4 91.5 14.09 16 6.11 33 11.1 0.82 6 9.4 0.29 5 87.6 6.77 17 6.11 40 12.0 0.83 1 7.4 0.20 4 95.9 11.32 18 6.27 37 12.2 0.83 3 8.0 0.42 1 61.8 6.23 19 6.50 38 12.3 0.82 3 9.1 0.29 7 121.8 8.60 20 6.56 42 13.6 0.81 5 9.8 0.25 3 69.0 6.96 Ave 5.29 35 10.7 0.82 3 7.2 0.28 3 76.0 8.30 +/- 0.97 5 1.5 0.02 2 1.4 0.06 2 16.4 2.69 Min 3.41 25 7.9 0.80 1 4.7 0.20 0 54.9 4.48 Max 6.56 46 13.6 0.87 6 9.8 0.42 7 121.8 14.09 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QB ALA 55 - HN ALA 95 3.61 19 0.29 0.49 +++++++++ +++++++++* # peak 56 # SUP 1.24 Upper HN HIS 75 - HB3 LYS+ 76 4.03 20 0.16 0.22 +++*++++++++++++++++ # peak 519 # SUP 4.83 Upper HG3 ARG+ 78 - HN LYS+ 80 4.30 19 0.27 0.44 ++++++++ +++*+++++++ # peak 551 # SUP 3.32 Upper HN LEU 79 - HG3 LYS+ 80 4.26 10 0.12 0.31 +++ +*+ ++++ # peak 588 # SUP 5.12 Upper HG3 ARG+ 71 - HN SER 72 4.64 6 0.08 0.23 + + * ++ + # peak 626 # SUP 3.75 Upper HN ARG+ 58 - HG3 ARG+ 58 4.36 12 0.12 0.28 + +++ * + ++ +++ + # peak 651 # SUP 4.67 Upper HN ASP- 44 - HG LEU 45 5.29 7 0.08 0.25 + ++ + ++* # peak 844 # SUP 3.78 Upper HN ALA 95 - HA ALA 96 4.59 16 0.25 0.43 +++++++ +++++*+ ++ # peak 970 # SUP 1.00 Upper HB3 PRO 37 - HA GLU- 40 4.27 6 0.12 0.49 + + * + ++ # peak 276 # SUP 0.75 Upper HB3 GLU- 93 - HG2 GLU- 93 2.43 11 0.12 0.32 + +*++ + + + +++ # peak 570 # SUP 3.26 Upper HA ALA 92 - HG2 GLU- 93 4.31 14 0.24 0.83 + + +* ++++++++ ++ # peak 573 # SUP 3.13 Upper HB3 GLU- 91 - HA ALA 92 4.07 18 0.22 0.48 ++++ ++++++++++ ++*+ # peak 683 # SUP 2.07 Upper HB3 LEU 54 - HG3 LYS+ 80 3.94 12 0.20 0.71 ++ + ++ + +++ *+ + # peak 870 # SUP 3.31 Upper HD2 PRO 46 - HB2 ARG+ 52 4.90 8 0.07 0.16 + ++ ++ + * + # peak 956 # SUP 0.75 Upper HG LEU 45 - QD2 LEU 50 4.42 9 0.11 0.31 ++ + + + +*+ + # peak 1260 # SUP 3.00 Upper QD2 LEU 54 - HA LEU 82 3.97 6 0.07 0.27 + ++* + + # peak 1361 # SUP 4.59 Upper HA ARG+ 78 - HG2 ARG+ 78 4.15 11 0.08 0.12 + + + + *+++ + ++ # peak 1458 # SUP 5.31 Upper HA PHE 70 - QE PHE 70 4.13 20 0.36 0.46 +++++++++*++++++++++ # peak 1512 # SUP 5.44 Upper HB2 ARG+ 58 - HZ PHE 60 5.50 17 0.16 0.35 ++ ++ ++++++++++ ++* # peak 1530 # SUP 1.42 Upper HB2 LEU 82 - HN ALA 96 4.47 10 0.11 0.33 ++++*+ + ++ + # peak 1673 # SUP 1.50 Upper HG LEU 54 - HA LEU 82 3.99 19 0.44 0.72 +++++++*++++++++ +++ # peak 1682 # SUP 3.24 Upper HD2 ARG+ 58 - HB3 TYR 59 3.89 20 0.42 0.62 ++*+++++++++++++++++ # peak 1773 # SUP 5.19 Upper HA LEU 45 - HB2 TYR 59 5.50 11 0.12 0.48 ++ + +++* + +++ # peak 1779 # SUP 1.38 Upper HA THR 68 - HB3 HIS 69 4.80 20 0.82 0.87 ++++++++++++++*+++++ # peak 1892 # SUP 4.28 Upper HB2 PHE 60 - HG LEU 66 5.45 7 0.07 0.24 + + +++ * + # peak 1895 # SUP 4.04 Upper HB3 HIS 69 - HZ PHE 70 5.22 6 0.07 0.21 + ++ + +* # peak 1941 # SUP 3.43 Upper HB THR 68 - HN PHE 70 4.40 20 0.35 0.46 ++++++++++++*+++++++ # peak 2036 # SUP 2.95 Upper HA2 GLY 48 - HN LEU 50 5.50 6 0.04 0.16 * + + +++ # peak 2085 # SUP 2.72 Upper QD2 LEU 79 - HA LYS+ 80 5.50 7 0.09 0.34 +++ * +++ # peak 2111 # SUP 5.19 Upper HB2 CYS 53 - QD PHE 70 5.50 12 0.13 0.42 + + +*+++ +++++ # peak 2248 # SUP 4.00 Upper HD2 ARG+ 58 - QD TYR 59 3.81 20 0.27 0.70 +++++++++++++++*++++ # peak 88 # SUP 6.09 Upper HA CYS 53 - QD PHE 70 5.22 8 0.07 0.17 * + +++ + ++ # peak 133 # SUP 1.50 Upper HG LEU 66 - QD PHE 70 4.63 6 0.22 0.78 + + + +*+ # peak 139 # SUP 3.64 Upper QE PHE 60 - HN LEU 66 4.50 15 0.17 0.34 +++++ + ++++ *+ +++ # peak 148 # SUP 2.89 Upper QE PHE 60 - HG LEU 66 4.67 9 0.09 0.27 + ++* ++++ + # peak 157 # SUP 3.53 Upper HN LEU 66 - QE PHE 70 4.41 20 0.44 0.55 *+++++++++++++++++++ # peak 166 # SUP 2.56 Upper HA LYS+ 67 - QE PHE 70 3.76 19 0.21 0.38 + +++++++++++++++*++ # peak 170 # SUP 7.12 Angle PHI TYR 59 206.00 254.00 6 3.95 6.96 + +++ + * Angle PSI LYS+ 80 311.00 331.00 11 5.65 8.55 + ++++++ + ++ * Angle PHI GLN 81 282.00 302.00 6 3.62 6.29 + +*+ + + Angle PSI GLN 81 312.00 338.00 8 4.49 8.21 + + + *+++ + Angle PHI LEU 82 271.00 301.00 8 4.80 9.39 + + + *+ ++ + 37 violated distance constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.78 +/- 0.21 A (0.48..1.30 A) Average heavy atom RMSD to mean : 1.50 +/- 0.32 A (1.09..2.09 A)