Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.56 16 5.5 1.15 4 5.1 0.26 6 109.8 13.93 2 4.70 20 6.0 1.15 2 6.3 0.26 8 115.9 12.12 3 4.71 19 6.0 1.15 3 5.8 0.32 8 98.9 13.19 4 4.85 15 5.9 1.18 3 5.9 0.27 8 115.1 12.14 5 4.87 23 7.1 1.08 3 5.0 0.27 9 114.5 14.63 6 5.20 19 6.7 1.20 3 6.4 0.25 9 117.1 11.44 7 5.33 24 7.0 1.22 3 6.5 0.37 7 105.8 13.24 8 5.37 28 7.7 1.20 3 5.7 0.44 7 107.9 11.10 9 5.50 23 6.7 1.15 5 7.3 0.32 8 126.1 12.61 10 5.59 29 8.4 1.17 3 7.1 0.29 10 106.9 12.82 11 5.69 25 7.7 1.21 4 6.6 0.40 8 109.6 12.92 12 5.70 22 7.5 1.20 4 6.8 0.25 8 116.2 12.53 13 5.72 23 7.3 1.09 6 7.4 0.29 9 128.3 13.92 14 5.72 18 6.8 1.19 3 7.0 0.27 10 111.9 15.34 15 5.73 27 8.1 1.17 2 7.0 0.30 11 135.2 13.73 16 5.78 20 6.8 1.23 6 7.5 0.33 11 122.9 11.60 17 5.78 28 8.3 0.70 6 8.3 0.25 9 140.4 14.93 18 5.81 22 7.6 1.28 3 7.3 0.36 6 99.2 10.15 19 5.82 25 8.3 1.11 4 7.2 0.27 7 109.0 10.64 20 5.83 21 7.5 1.17 3 6.7 0.35 8 117.0 14.04 Ave 5.41 22 7.1 1.15 4 6.6 0.31 8 115.4 12.85 +/- 0.43 4 0.8 0.11 1 0.8 0.05 1 10.6 1.39 Min 4.56 15 5.5 0.70 2 5.0 0.25 6 98.9 10.15 Max 5.83 29 8.4 1.28 6 8.3 0.44 11 140.4 15.34 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 PHE 70 - HG3 ARG+ 71 4.97 7 0.09 0.30 ++ * + +++ # peak 247 # SUP 3.84 Upper HN LEU 54 - HG3 ARG+ 71 4.77 17 0.17 0.39 +++ + ++++ ++++++++* # peak 393 # SUP 1.38 Upper HG3 ARG+ 71 - HN LYS+ 73 5.37 6 0.06 0.28 + +* + + + # peak 407 # SUP 1.59 Upper HN ASP- 62 - HN ASN 65 5.50 13 0.22 0.47 + ++++ + + +*++ + + # peak 422 # SUP 1.95 Upper HB3 TYR 59 - HN ILE 61 5.37 17 0.20 0.41 ++++++ ++++++++++* # peak 461 # SUP 4.31 Upper HN HIS 75 - HB3 LYS+ 76 4.08 18 0.20 0.42 ++++++ ++++*+++++ ++ # peak 519 # SUP 2.45 Upper HG2 LYS+ 77 - HN LEU 79 4.33 15 0.12 0.19 ++ +++ ++*+++++++ # peak 578 # SUP 2.40 Upper HN LEU 79 - HB2 LYS+ 80 4.50 20 0.28 0.38 ++++++++++++++*+++++ # peak 581 # SUP 7.09 Upper HN LEU 66 - HA LYS+ 67 4.65 20 0.35 0.51 ++++++++++++++++++*+ # peak 716 # SUP 6.33 Upper QD1 LEU 50 - HN ARG+ 52 4.70 8 0.10 0.24 + + +++ + * + # peak 737 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.20 19 0.20 0.28 +++*++++++++++++++ + # peak 741 # SUP 3.61 Upper HN ARG+ 52 - QD TYR 59 5.50 10 0.12 0.49 ++++ ++ ++ *+ # peak 748 # SUP 1.41 Upper HN ALA 55 - HN ALA 57 5.27 7 0.07 0.21 + ++ + ++ * # peak 801 # SUP 2.31 Upper HB3 TYR 59 - HN ASP- 62 5.26 8 0.09 0.34 + ++ * + + ++ # peak 881 # SUP 4.02 Upper HN GLU- 40 - HN LEU 79 5.50 8 0.07 0.19 + + +* + +++ # peak 1292 # SUP 1.54 Upper HA LEU 54 - HG3 ARG+ 78 3.85 14 0.17 0.38 ++ *++++ ++ + ++++ # peak 238 # SUP 3.87 Upper HA GLU- 40 - HG2 ARG+ 78 3.69 12 0.11 0.22 + + + +++++ * ++ + # peak 280 # SUP 2.91 Upper HG3 ARG+ 78 - HB2 LYS+ 80 3.82 20 0.46 0.59 +++++++++++++++++*++ # peak 637 # SUP 1.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.13 20 0.32 0.62 +++++++++++++*++++++ # peak 638 # SUP 2.88 Upper HA GLU- 40 - HG3 LYS+ 80 3.67 7 0.07 0.25 +++ + *+ + # peak 867 # SUP 1.46 Upper QD TYR 59 - HB2 PHE 60 4.72 14 0.18 0.40 ++ ++++ +*++ ++++ # peak 88 # SUP 4.06 Upper HB3 TYR 59 - QE PHE 60 4.25 20 1.15 1.28 +++++++++++++++++*++ # peak 154 # SUP 6.76 Upper HN LEU 66 - QE PHE 70 5.16 10 0.14 0.40 + + * +++++ + + # peak 166 # SUP 3.02 Upper HA LYS+ 67 - QE PHE 70 4.13 8 0.08 0.30 + + +++ +*+ # peak 170 # SUP 3.44 Angle PHI PHE 60 220.00 256.00 17 7.94 10.85 ++++ ++*++++ +++++ + Angle PSI PHE 60 142.00 176.00 8 4.40 7.76 ++ * ++ ++ + Angle PSI THR 64 309.00 329.00 14 6.45 10.02 ++++*+ + ++++++ + Angle PSI PHE 70 329.00 5.00 16 7.03 14.04 ++++++ ++++ ++++ +* Angle PSI ARG+ 78 312.00 332.00 20 12.64 15.34 +++++++++++++*++++++ Angle PHI LEU 79 285.00 305.00 20 10.00 12.54 +++++++++++++*++++++ Angle PSI LEU 79 310.00 330.00 20 9.93 11.09 *+++++++++++++++++++ Angle PHI LYS+ 80 286.00 306.00 20 11.04 12.51 *+++++++++++++++++++ 24 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.35 +/- 0.30 A (0.86..1.99 A) Average heavy atom RMSD to mean : 1.91 +/- 0.31 A (1.51..2.72 A)