Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.19 45 13.3 0.65 4 8.2 0.27 6 107.2 12.64 2 7.23 29 11.1 0.73 5 8.6 0.33 3 94.2 20.51 3 7.27 38 12.7 0.76 1 7.0 0.21 6 109.3 15.19 4 7.46 36 12.4 0.82 3 7.9 0.26 10 121.2 13.62 5 7.49 36 12.7 0.71 6 7.8 0.33 10 126.7 12.03 6 7.56 36 12.0 0.69 4 7.9 0.31 5 98.2 21.39 7 7.64 45 12.4 0.58 3 8.8 0.22 10 142.1 21.27 8 7.65 38 12.4 0.76 3 8.0 0.27 5 121.6 15.26 9 7.78 40 11.3 0.75 2 6.5 0.43 8 150.5 22.24 10 7.78 43 13.2 0.66 3 8.2 0.38 12 134.6 15.71 11 7.80 40 12.8 0.70 5 9.0 0.33 9 108.3 14.88 12 7.80 42 13.4 0.71 7 7.9 0.44 7 111.3 16.92 13 7.85 42 13.2 0.77 8 8.8 0.33 5 105.8 9.93 14 7.98 34 12.8 0.75 5 8.7 0.34 7 108.8 9.66 15 8.03 37 12.2 0.63 5 9.5 0.33 9 119.3 18.14 16 8.07 35 12.1 0.76 5 8.8 0.38 8 141.7 17.26 17 8.25 37 13.2 0.76 5 8.4 0.27 10 139.5 18.60 18 8.27 36 11.5 0.77 4 7.8 0.38 10 152.6 20.08 19 8.31 46 13.7 0.76 5 8.8 0.32 7 112.9 11.01 20 8.45 40 13.2 0.64 5 8.2 0.31 9 149.5 21.36 Ave 7.79 39 12.6 0.72 4 8.2 0.32 8 122.8 16.39 +/- 0.36 4 0.7 0.06 2 0.7 0.06 2 17.8 3.93 Min 7.19 29 11.1 0.58 1 6.5 0.21 3 94.2 9.66 Max 8.45 46 13.7 0.82 8 9.5 0.44 12 152.6 22.24 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 HG2 PRO 86 - HN TYR 87 4.89 7 0.05 0.14 *+ + + ++ + # peak 255 # SUP 3.26 Upper HG3 ARG+ 71 - HN LYS+ 73 5.14 20 0.48 0.62 ++++++++++++*+++++++ # peak 407 # SUP 1.88 Upper HN ASN 65 - HD22 ASN 65 4.78 15 0.24 0.68 + +++*+++++ + + +++ # peak 417 # SUP 4.98 Upper HN HIS 75 - HB3 LYS+ 76 4.14 7 0.09 0.17 +++* ++ + # peak 519 # SUP 2.78 Upper HG3 ARG+ 78 - HN LYS+ 80 4.42 17 0.51 0.82 + +*+++++ ++++ +++++ # peak 551 # SUP 2.83 Upper HN LEU 79 - HB2 LYS+ 80 4.58 10 0.11 0.41 *+ ++ + ++ + ++ # peak 581 # SUP 4.98 Upper HN SER 72 - HA HIS 75 5.50 9 0.11 0.30 * + + ++ +++ + # peak 634 # SUP 2.14 Upper HB2 CYS 56 - HN ARG+ 58 5.11 11 0.16 0.39 +++ + *+++++ + # peak 656 # SUP 2.21 Upper HN LEU 66 - HA LYS+ 67 4.60 20 0.67 0.76 ++++++++++++++++*+++ # peak 716 # SUP 8.01 Upper HN ARG+ 52 - HB2 PHE 60 5.50 14 0.20 0.57 + ++ + ++++ *+ ++++ # peak 745 # SUP 0.56 Upper HN ARG+ 52 - QD TYR 59 5.50 9 0.10 0.47 + +*+ + +++ + # peak 748 # SUP 2.67 Upper HN CYS 53 - QB ALA 55 4.77 9 0.09 0.23 *+++++ + + + # peak 755 # SUP 1.42 Upper HA PRO 43 - HN LEU 45 5.35 7 0.08 0.21 + *+ ++ + + # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 5.23 7 0.08 0.24 + +++ *+ + # peak 799 # SUP 4.57 Upper HN ALA 55 - HN ALA 57 5.42 6 0.10 0.47 + *+ + ++ # peak 801 # SUP 2.31 Upper HN TYR 59 - HB2 PHE 60 5.41 9 0.20 0.73 +*++ + + ++ + # peak 821 # SUP 4.30 Upper HN ASP- 44 - HG LEU 45 5.44 6 0.06 0.32 ++ ++ * + # peak 844 # SUP 3.78 Upper HB2 PHE 60 - HN ASP- 62 3.50 10 0.14 0.31 + + +++ +*+++ # peak 881 # SUP 5.73 Upper HN PHE 41 - HG3 ARG+ 78 4.91 6 0.07 0.31 ++ + * ++ # peak 934 # SUP 0.99 Upper HN HIS 69 - HZ PHE 70 5.50 12 0.15 0.35 + +++ +++ *+ +++ # peak 1234 # SUP 4.12 Upper HA GLU- 40 - HG3 ARG+ 78 3.85 7 0.08 0.27 + * +++ ++ # peak 277 # SUP 4.47 Upper HA GLU- 40 - HG2 LYS+ 80 4.54 7 0.08 0.26 * + + + ++ + # peak 279 # SUP 1.45 Upper HA LEU 50 - QD2 LEU 50 3.87 6 0.05 0.24 * + + + ++ # peak 319 # SUP 5.98 Upper QD2 LEU 54 - HB3 LEU 66 4.11 6 0.06 0.31 ++++ * + # peak 523 # SUP 4.67 Upper HA GLU- 40 - HD3 LYS+ 80 4.84 8 0.09 0.18 + + + ++ * + + # peak 727 # SUP 1.41 Upper HA LEU 54 - HB3 LEU 66 3.87 14 0.17 0.43 ++++ ++++ + + ++*+ # peak 1349 # SUP 4.67 Upper HA LEU 79 - HA LYS+ 80 4.41 20 0.34 0.48 +++++++++++++++++++* # peak 1405 # SUP 4.83 Upper HA PHE 70 - HG3 ARG+ 71 3.81 18 0.34 0.64 +++++++++++ +++++ +* # peak 1504 # SUP 4.83 Upper HB3 HIS 69 - HB3 PHE 70 4.71 20 0.43 0.57 ++++++++++++++*+++++ # peak 1506 # SUP 5.69 Upper HA PHE 70 - QE PHE 70 4.24 20 0.53 0.64 ++++++++*+++++++++++ # peak 1512 # SUP 5.24 Upper HA PHE 60 - HB ILE 61 5.50 14 0.13 0.22 + +++++++++ + + * + # peak 1577 # SUP 3.39 Upper HB2 LEU 66 - HA LYS+ 67 5.31 19 0.27 0.33 +++++++ +*++++++++++ # peak 1646 # SUP 7.67 Upper HB2 ASP- 42 - QD1 LEU 45 5.02 6 0.05 0.21 + + +++ * # peak 1702 # SUP 5.62 Upper HA PHE 41 - HB2 ASP- 42 3.66 20 0.46 0.65 *+++++++++++++++++++ # peak 1712 # SUP 3.53 Upper HA CYS 53 - HB3 LEU 66 5.50 7 0.09 0.41 + + + +++* # peak 1719 # SUP 3.01 Upper HB3 PRO 46 - HB3 TYR 59 5.50 7 0.08 0.36 + + + + + + * # peak 1770 # SUP 1.99 Upper HB3 PRO 46 - HB2 TYR 59 5.50 6 0.07 0.30 + + + * + + # peak 1771 # SUP 1.99 Upper HD2 ARG+ 58 - HB2 TYR 59 3.77 9 0.19 0.63 + + +*+ ++ ++ # peak 1772 # SUP 6.37 Upper HD2 ARG+ 58 - HB3 TYR 59 3.99 20 0.41 0.70 ++++++++++*+++++++++ # peak 1773 # SUP 6.49 Upper HN PHE 60 - HB3 ASN 65 4.58 20 0.51 0.71 +++++++++++*++++++++ # peak 1787 # SUP 1.50 Upper HB2 PHE 41 - HB3 ASP- 42 5.50 20 0.27 0.63 ++++++++++++++*+++++ # peak 1836 # SUP 3.20 Upper HB2 ARG+ 52 - HA PHE 60 5.50 7 0.10 0.52 +* +++++ # peak 1869 # SUP 1.18 Upper HA2 GLY 49 - QD TYR 59 5.23 6 0.07 0.23 * ++ + ++ # peak 86 # SUP 2.00 Upper HD3 ARG+ 58 - QD TYR 59 5.50 6 0.05 0.23 + + + + + * # peak 87 # SUP 5.04 Upper QD TYR 59 - HB2 PHE 60 4.68 19 0.32 0.49 *++++++++++++++++ ++ # peak 88 # SUP 4.26 Upper HB3 TYR 59 - QD PHE 60 4.99 13 0.23 0.63 + +++ + + *+++++ + # peak 109 # SUP 5.94 Upper HB2 PHE 60 - QE PHE 70 4.83 19 0.38 0.69 +++++++++++++*+++ ++ # peak 171 # SUP 0.75 Upper HA LYS+ 67 - HZ PHE 70 4.70 19 0.28 0.56 ++++++++++++++ *++++ # peak 178 # SUP 5.00 Upper HD2 ARG+ 58 - HZ PHE 60 5.50 11 0.16 0.49 ++*+ + + ++ + + + # peak 187 # SUP 4.12 Angle PSI LEU 54 313.00 343.00 12 5.76 11.80 +++ ++*+ +++ ++ Angle PHI ALA 55 283.00 303.00 12 5.17 9.67 ++++ + ++ ++* ++ Angle PSI ARG+ 58 142.00 170.00 13 9.46 21.39 ++++ *+++++ + + + Angle PHI TYR 59 206.00 254.00 10 8.35 21.36 + + ++ + + +++ * Angle PSI TYR 59 122.00 168.00 8 4.58 22.24 + * + + +++ + Angle PHI PHE 60 220.00 256.00 12 7.74 15.71 + ++ + ++*+ ++++ Angle PSI THR 64 309.00 329.00 8 3.88 8.77 + *++ + ++ + Angle PSI PHE 70 329.00 5.00 6 4.14 11.01 + ++ + + * Angle PSI LYS+ 76 310.00 330.00 11 5.97 13.45 + ++ + ++++ +* + Angle PHI LYS+ 77 285.00 305.00 9 4.38 10.53 + ++ + ++ +* + Angle PSI LYS+ 77 308.00 328.00 6 3.12 8.86 * + ++ + + Angle PHI ARG+ 78 287.00 307.00 9 4.59 16.92 + + + *+ ++++ Angle PSI LEU 79 310.00 330.00 6 3.36 13.36 + + + + + * 49 violated distance constraints. 13 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.51 +/- 0.35 A (1.08..2.33 A) Average heavy atom RMSD to mean : 2.14 +/- 0.32 A (1.67..2.98 A)