Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.27 33 11.7 0.82 3 6.7 0.29 9 129.5 21.72 2 8.28 38 12.6 0.86 4 9.1 0.31 8 122.1 23.45 3 8.34 46 13.8 0.86 6 9.8 0.32 8 128.0 18.17 4 8.34 37 12.9 0.95 3 9.2 0.23 6 128.0 20.93 5 8.41 35 12.5 0.88 8 9.3 0.30 7 128.7 22.06 6 8.46 36 12.8 0.96 6 9.4 0.29 7 135.6 21.19 7 8.55 41 13.6 1.01 3 8.9 0.31 8 127.8 23.56 8 8.56 45 14.2 0.93 5 9.2 0.29 7 116.4 21.40 9 8.62 37 12.0 1.00 10 10.7 0.41 5 118.0 21.95 10 8.77 42 13.4 0.85 6 9.5 0.26 10 128.8 20.50 11 8.81 39 12.4 1.13 7 11.3 0.32 9 140.4 19.54 12 8.87 44 13.8 1.23 4 10.9 0.24 9 132.1 20.91 13 8.87 36 12.0 1.16 7 10.1 0.27 9 121.1 22.98 14 8.88 41 13.2 0.98 9 9.6 0.30 11 134.9 21.92 15 8.93 44 13.2 1.00 6 10.5 0.39 9 142.9 20.95 16 8.95 39 12.8 1.10 10 9.6 0.33 9 131.8 21.68 17 8.97 35 13.0 1.20 9 10.2 0.29 6 115.6 20.24 18 8.99 41 12.4 0.73 7 8.8 0.41 6 128.9 25.31 19 8.99 43 13.4 0.99 5 9.9 0.33 12 156.6 22.98 20 9.03 45 14.0 1.21 4 9.4 0.28 10 137.1 21.69 Ave 8.64 40 13.0 0.99 6 9.6 0.31 8 130.2 21.66 +/- 0.40 4 0.7 0.14 2 0.9 0.05 2 9.5 1.51 Min 7.27 33 11.7 0.73 3 6.7 0.23 5 115.6 18.17 Max 9.03 46 14.2 1.23 10 11.3 0.41 12 156.6 25.31 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 ALA 55 - HB3 LEU 66 5.06 14 0.18 0.48 ++++ +++++*+++ + # peak 26 # SUP 4.06 Upper HN ALA 39 - HG2 ARG+ 78 3.67 9 0.11 0.29 ++* + +++ + + # peak 35 # SUP 0.99 Upper HN ASP- 36 - HB3 PRO 37 4.83 7 0.10 0.47 +* + ++ ++ # peak 95 # SUP 3.37 Upper HN ASP- 36 - HB3 ASP- 36 3.98 6 0.04 0.14 + + +* + + # peak 113 # SUP 3.31 Upper HN HIS 75 - HB3 LYS+ 77 4.07 19 0.20 0.31 ++ ++++++++*++++++++ # peak 519 # SUP 4.13 Upper HG3 ARG+ 78 - HN LYS+ 80 4.35 19 0.33 0.54 ++++++++++ ++++++++* # peak 551 # SUP 3.32 Upper HG2 LYS+ 77 - HN LEU 79 4.15 20 0.47 0.62 ++++++++++++++++++*+ # peak 578 # SUP 3.04 Upper HN GLY 48 - HN LEU 50 5.50 7 0.06 0.24 + * ++ + + + # peak 603 # SUP 3.37 Upper HN CYS 53 - HN ARG+ 58 4.95 20 0.36 0.51 ++++++++++++*+++++++ # peak 757 # SUP 1.50 Upper HN CYS 53 - QE PHE 60 4.87 19 0.29 0.48 +++++*+++++++ ++++++ # peak 758 # SUP 3.87 Upper HN TYR 59 - HB2 PHE 60 4.06 20 0.99 1.23 +++++++++++*++++++++ # peak 821 # SUP 3.74 Upper HN PHE 41 - HB2 ARG+ 78 4.96 9 0.13 0.33 ++ + + * + + + + # peak 937 # SUP 2.30 Upper QD2 LEU 54 - HN LEU 66 4.99 15 0.17 0.36 +++ +++++ * ++++++ # peak 1518 # SUP 2.37 Upper HA PRO 118 - HG3 GLU- 119 3.48 20 0.35 0.36 +++++++++++++++++++* # peak 60 # SUP 3.39 Upper QD2 LEU 54 - HB3 LEU 66 4.14 15 0.17 0.41 ++*++++ + + ++++ ++ # peak 523 # SUP 8.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.74 19 0.39 0.56 +*+++++ ++++++++++++ # peak 638 # SUP 2.92 Upper HG3 PRO 118 - HG3 GLU- 119 2.83 20 0.14 0.16 ++++++++++++++++*+++ # peak 763 # SUP 2.92 Upper QD2 LEU 54 - HG2 LYS+ 67 3.47 6 0.09 0.28 + * + +++ # peak 907 # SUP 1.96 Upper HG LEU 54 - HB3 LEU 66 3.94 6 0.07 0.39 ++ + + + * # peak 1110 # SUP 4.74 Upper HB2 ARG+ 52 - HB2 LEU 79 3.83 13 0.20 0.66 ++ + ++ +++++ + *+ # peak 1201 # SUP 4.50 Upper HA LEU 54 - HB3 LEU 66 3.89 19 0.33 0.50 ++++++++++ +++*+++++ # peak 1349 # SUP 4.74 Upper HB3 HIS 69 - HB3 PHE 70 4.68 20 0.53 0.70 +++++++*++++++++++++ # peak 1506 # SUP 6.24 Upper HA PHE 70 - QE PHE 70 4.26 20 0.30 0.43 ++++++++++++++++*+++ # peak 1512 # SUP 5.00 Upper HA PHE 60 - HB ILE 61 4.68 13 0.12 0.24 + +* ++ ++++++ + + # peak 1577 # SUP 5.71 Upper HD2 ARG+ 58 - HB2 TYR 59 3.79 18 0.26 0.45 +++++ ++++++++*++++ # peak 1772 # SUP 4.92 Upper HD2 ARG+ 58 - HB3 TYR 59 4.01 20 0.52 0.63 +++++*++++++++++++++ # peak 1773 # SUP 5.99 Upper HD3 ARG+ 58 - HB3 TYR 59 4.98 11 0.13 0.39 + + +* +++++ + + # peak 1776 # SUP 4.23 Upper HA THR 68 - HG2 ARG+ 71 5.50 13 0.14 0.36 + +++++ ++ ++ +*+ # peak 1885 # SUP 2.87 Upper HA THR 68 - HB3 HIS 69 5.50 19 0.17 0.26 +*++++++++++++++ +++ # peak 1892 # SUP 4.28 Upper HG LEU 66 - HN LYS+ 67 5.29 19 0.17 0.23 ++++++++++++++* ++++ # peak 1903 # SUP 8.45 Upper QD2 LEU 45 - QE TYR 59 5.33 10 0.09 0.25 +* +++++ + ++ # peak 2003 # SUP 0.75 Upper HB THR 68 - HN PHE 70 4.54 20 0.32 0.41 ++++++++++++++++*+++ # peak 2036 # SUP 2.94 Upper HB3 CYS 53 - QD1 LEU 66 5.09 14 0.18 0.33 *+ ++ + +++ ++ + +++ # peak 2239 # SUP 3.73 Upper HB3 CYS 53 - QE PHE 60 5.49 16 0.17 0.27 +++++* +++ ++++ + ++ # peak 2246 # SUP 1.68 Upper QD TYR 59 - HB2 LEU 79 4.94 20 0.53 0.69 ++++++++++++*+++++++ # peak 91 # SUP 0.75 Upper QD1 LEU 45 - QD TYR 59 5.13 7 0.09 0.45 + + + *++ + # peak 93 # SUP 0.99 Upper HB3 TYR 59 - QD PHE 60 4.41 20 0.49 0.73 +++++++++++++++++*++ # peak 109 # SUP 5.31 Upper HB3 CYS 53 - QD PHE 70 5.44 19 0.22 0.31 +++++++++++++*+ ++++ # peak 136 # SUP 2.00 Upper QE PHE 60 - QD1 LEU 66 4.96 12 0.15 0.46 ++++ * ++++++ + # peak 158 # SUP 2.00 Upper HN LEU 66 - QE PHE 70 4.72 8 0.12 0.32 + + + +++ +* # peak 166 # SUP 3.48 Upper QE TYR 59 - QD1 LEU 79 4.71 9 0.08 0.32 + *+ +++ +++ # peak 228 # SUP 1.27 Angle PSI ARG+ 52 129.00 163.00 14 6.90 15.26 ++ + ++ +* ++ +++++ Angle PHI CYS 53 265.00 307.00 12 5.56 9.98 + + ++ ++ +++* ++ Angle PHI LEU 54 289.00 309.00 15 6.30 10.38 +++* ++ +++++++ ++ Angle PHI ALA 55 283.00 303.00 10 5.57 12.39 + ++ ++ ++*+ + Angle PHI ARG+ 58 210.00 254.00 10 5.00 8.25 ++ ++ + + ++ *+ Angle PSI ARG+ 58 142.00 170.00 20 21.49 23.56 ++++++*+++++++++++++ Angle PHI PHE 60 220.00 256.00 20 15.30 25.31 +++++++++++++++++*++ Angle PHI LYS+ 73 291.00 311.00 9 4.16 6.87 + ++ * + + +++ Angle PSI LYS+ 76 310.00 330.00 17 6.21 10.31 ++ +++ ++*+++++ ++++ Angle PHI LYS+ 77 285.00 305.00 6 3.83 9.33 + + + * + + Angle PSI LEU 79 310.00 330.00 7 3.82 6.81 + + ++ + *+ 41 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.78 +/- 0.23 A (0.43..1.26 A) Average heavy atom RMSD to mean : 1.37 +/- 0.28 A (1.07..1.86 A)