Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.10 15 3.7 0.32 2 5.7 0.24 4 76.8 8.76 2 2.18 21 5.2 0.35 2 5.4 0.30 1 47.8 5.25 3 2.21 15 3.9 0.33 3 5.3 0.29 3 75.2 9.10 4 2.36 17 4.2 0.43 3 5.5 0.36 3 59.5 6.02 5 2.40 16 4.2 0.34 2 6.1 0.27 3 76.9 8.95 6 2.44 16 4.4 0.39 3 6.6 0.28 3 67.6 6.53 7 2.47 17 4.4 0.36 3 6.6 0.30 3 70.4 10.32 8 2.49 14 4.3 0.34 2 6.1 0.25 3 82.4 8.52 9 2.59 18 4.2 0.36 4 5.5 0.37 4 81.9 10.27 10 2.72 18 4.6 0.33 3 6.6 0.32 3 80.2 8.41 11 2.72 18 5.2 0.43 5 6.7 0.26 3 55.8 7.61 12 2.77 19 4.9 0.40 4 5.6 0.37 5 82.4 8.29 13 2.79 22 5.1 0.51 1 6.5 0.37 5 70.4 8.72 14 2.83 19 5.4 0.51 1 6.1 0.40 3 77.6 9.77 15 2.84 14 4.3 0.40 3 5.6 0.40 4 86.4 11.38 16 2.86 19 4.9 0.48 3 6.9 0.36 3 74.7 9.04 17 2.87 18 5.4 0.44 2 6.3 0.26 6 84.0 8.02 18 2.93 15 4.5 0.49 3 7.0 0.28 5 81.4 9.80 19 2.95 24 5.6 0.36 3 6.7 0.24 5 79.3 8.96 20 3.05 14 3.9 0.31 4 7.6 0.45 1 82.4 10.67 Ave 2.63 17 4.6 0.39 3 6.2 0.32 4 74.7 8.72 +/- 0.27 3 0.6 0.06 1 0.6 0.06 1 9.9 1.49 Min 2.10 14 3.7 0.31 1 5.3 0.24 1 47.8 5.25 Max 3.05 24 5.6 0.51 5 7.6 0.45 6 86.4 11.38 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 HN LEU 54 - HG3 ARG+ 71 4.89 14 0.14 0.30 ++++++* + ++ ++++ # peak 393 # SUP 0.98 Upper HN ASP- 62 - HN ASN 65 5.50 14 0.16 0.40 + ++++++ + *+++++ # peak 422 # SUP 1.97 Upper HB3 TYR 59 - HN ILE 61 5.50 13 0.11 0.21 + +*+ +++ +++ +++ # peak 461 # SUP 3.40 Upper HG2 LYS+ 77 - HN LEU 79 4.44 11 0.13 0.25 +++++ + * ++ + + # peak 578 # SUP 2.54 Upper HN LEU 66 - HA LYS+ 67 4.77 20 0.24 0.29 +*++++++++++++++++++ # peak 716 # SUP 6.22 Upper HN LEU 66 - HG2 LYS+ 67 4.04 11 0.17 0.51 + + + + +++*+ + + # peak 725 # SUP 4.69 Upper HN ARG+ 52 - HG LEU 66 4.82 17 0.15 0.28 +++ +++ ++++++ ++*++ # peak 737 # SUP 1.99 Upper HN ARG+ 52 - HN CYS 53 4.30 6 0.09 0.13 * + + +++ # peak 741 # SUP 3.62 Upper HN CYS 53 - QB ALA 55 4.89 18 0.16 0.31 ++++*+++ + +++++++++ # peak 755 # SUP 1.43 Upper HN ASN 65 - HB3 LYS+ 67 5.50 6 0.06 0.26 * + + ++ + # peak 1512 # SUP 1.39 Upper QG2 THR 64 - HA THR 68 3.90 14 0.13 0.23 ++* ++++++ + ++ ++ # peak 19 # SUP 0.52 Upper HA LYS+ 80 - HD3 LYS+ 80 4.49 10 0.08 0.19 + + +* + + + +++ # peak 218 # SUP 4.60 Upper HB3 SER 72 - HB3 LYS+ 73 3.04 20 0.37 0.49 +++++++++++++++++*++ # peak 638 # SUP 2.87 Upper HA LEU 66 - HB3 LYS+ 67 5.50 20 0.24 0.36 ++++++++++++++++++*+ # peak 944 # SUP 5.41 Upper HA PHE 70 - HG3 ARG+ 71 5.50 8 0.09 0.29 +*++++ + + # peak 1504 # SUP 4.03 Upper HB3 TYR 59 - QD PHE 60 4.36 17 0.18 0.31 +++ ++ ++++*++++ +++ # peak 109 # SUP 5.47 Upper HN LEU 66 - QE PHE 70 4.66 17 0.17 0.26 +++ ++++++*+++++ ++ # peak 166 # SUP 3.04 Angle PSI PHE 60 142.00 176.00 11 4.89 8.08 + + + +* + + + +++ Angle PSI THR 64 309.00 329.00 15 7.17 11.38 + ++++++++ *+++++ Angle PHI LEU 66 285.00 305.00 9 4.44 9.77 + + + +++* + + Angle PSI HIS 75 304.00 324.00 6 3.59 7.43 + + ++ * + Angle PHI LYS+ 76 285.00 305.00 9 4.81 8.96 + + + ++++ + * 17 violated distance constraints. 5 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.95 +/- 0.22 A (0.63..1.47 A) Average heavy atom RMSD to mean : 1.46 +/- 0.21 A (1.11..1.92 A)