Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.13 34 12.5 1.05 2 7.9 0.29 8 105.5 12.43 2 7.20 40 13.4 1.08 6 7.0 0.30 3 81.9 11.75 3 7.52 48 13.5 1.13 3 8.2 0.28 6 96.5 11.67 4 7.63 37 12.3 1.11 7 8.6 0.26 4 89.5 11.55 5 7.79 36 12.6 1.09 6 7.2 0.39 6 95.0 14.47 6 7.85 33 12.3 1.15 5 8.4 0.26 5 116.1 12.41 7 8.04 32 11.9 1.13 9 8.6 0.34 5 109.4 13.15 8 8.20 35 12.2 1.01 5 8.5 0.37 5 103.4 16.02 9 8.22 35 12.4 1.04 6 8.5 0.42 8 113.2 16.29 10 8.24 44 14.0 1.03 4 9.3 0.37 9 112.7 10.16 11 8.33 38 13.4 1.17 5 8.0 0.32 5 100.2 18.66 12 8.33 45 13.3 1.10 4 7.9 0.28 10 128.3 12.41 13 8.37 37 12.6 1.17 6 8.3 0.30 9 104.8 11.88 14 8.43 34 13.5 1.20 5 7.8 0.33 4 89.4 11.34 15 8.44 39 13.1 1.02 8 9.0 0.34 4 102.4 14.02 16 8.44 34 12.3 1.12 6 8.6 0.28 6 125.9 18.77 17 8.60 43 14.7 1.17 8 8.7 0.35 1 75.6 15.03 18 8.61 43 14.4 1.19 5 8.0 0.33 7 96.2 11.48 19 8.65 38 12.7 1.06 9 9.3 0.39 9 121.3 12.48 20 8.76 40 13.3 1.14 4 8.6 0.29 7 112.8 17.68 Ave 8.14 38 13.0 1.11 6 8.3 0.32 6 104.0 13.68 +/- 0.46 4 0.7 0.06 2 0.6 0.05 2 13.6 2.51 Min 7.13 32 11.9 1.01 2 7.0 0.26 1 75.6 10.16 Max 8.76 48 14.7 1.20 9 9.3 0.42 10 128.3 18.77 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 - HG2 LYS+ 67 5.23 9 0.12 0.38 * + + +++ + ++ # peak 400 # SUP 1.41 Upper HN ASP- 42 - QD2 LEU 45 5.50 6 0.07 0.14 + + * + ++ # peak 504 # SUP 1.50 Upper HN HIS 75 - HB3 LYS+ 76 4.01 20 0.28 0.47 ++++++++++*+++++++++ # peak 519 # SUP 4.62 Upper HG3 ARG+ 78 - HN LYS+ 80 4.28 18 0.32 0.52 ++++ +++++++++*+++ + # peak 551 # SUP 3.57 Upper HB3 LEU 66 - HN LYS+ 67 3.64 6 0.09 0.35 + + + + + * # peak 562 # SUP 8.49 Upper QD1 LEU 54 - HN LYS+ 67 4.97 7 0.08 0.23 + *+ ++ + + # peak 567 # SUP 0.75 Upper HG2 LYS+ 77 - HN LEU 79 4.09 20 0.31 0.48 +++++++++++++++++++* # peak 578 # SUP 3.03 Upper HN LEU 79 - HG LEU 79 4.14 15 0.16 0.33 + +++ ++++*+++ ++ + # peak 585 # SUP 7.55 Upper HN LEU 79 - HG2 LYS+ 80 4.24 9 0.16 0.42 + ++ +* ++++ # peak 588 # SUP 4.24 Upper HN GLY 48 - HA1 GLY 49 4.80 10 0.11 0.27 + ++ ++ * ++ ++ # peak 694 # SUP 3.25 Upper HN ARG+ 52 - HA TYR 59 5.17 6 0.07 0.17 + + + + * + # peak 746 # SUP 0.74 Upper HN CYS 53 - HG LEU 66 5.09 12 0.20 0.41 ++*+++ +++ + ++ # peak 761 # SUP 2.09 Upper HN LEU 45 - HG LEU 45 4.63 15 0.13 0.26 ++++ + +++ *++++++ # peak 785 # SUP 7.01 Upper HN ALA 55 - HN ALA 57 5.24 19 0.43 0.61 +++ ++*+++++++++++++ # peak 801 # SUP 2.74 Upper HA GLU- 40 - HN PHE 41 3.51 6 0.06 0.14 + ++* + + # peak 931 # SUP 2.59 Upper HN PHE 41 - HG3 ARG+ 78 4.75 6 0.07 0.41 + +++ + * # peak 934 # SUP 3.30 Upper HA LEU 50 - QD2 LEU 50 3.98 9 0.08 0.12 ++ +++ ++* + # peak 319 # SUP 4.97 Upper QD1 LEU 54 - HB3 LEU 66 3.96 13 0.15 0.42 +++++* + ++++ + + # peak 522 # SUP 5.21 Upper HA SER 72 - HB3 LYS+ 73 3.76 20 0.45 0.56 ++++++++++++*+++++++ # peak 638 # SUP 2.76 Upper HA GLU- 40 - HD3 LYS+ 80 4.89 8 0.09 0.26 + + *+ + + ++ # peak 727 # SUP 0.75 Upper HG LEU 45 - QD2 LEU 50 4.58 16 0.14 0.25 +++++ +*++++ ++++ + # peak 1260 # SUP 2.25 Upper HB3 PRO 46 - HG LEU 50 3.59 19 0.23 0.32 +++++++++++++++*++ + # peak 1323 # SUP 1.73 Upper HA LEU 54 - HB3 LEU 66 4.51 20 0.54 0.75 ++++++++++++++*+++++ # peak 1346 # SUP 4.22 Upper HA PHE 70 - HG3 ARG+ 71 4.73 9 0.13 0.46 ++++ + + + * + # peak 1504 # SUP 5.00 Upper HB3 HIS 69 - HB3 PHE 70 4.64 20 0.79 0.95 +++*++++++++++++++++ # peak 1506 # SUP 6.36 Upper HA PHE 70 - QE PHE 70 4.28 20 0.30 0.47 ++++++++++++++*+++++ # peak 1512 # SUP 5.85 Upper QB ALA 55 - HB3 LEU 66 5.33 6 0.08 0.53 ++++ * + # peak 1721 # SUP 2.69 Upper HD2 ARG+ 58 - HB3 TYR 59 4.03 20 0.54 0.79 ++++*+++++++++++++++ # peak 1773 # SUP 5.06 Upper HN PHE 60 - HB3 ASN 65 4.63 12 0.13 0.43 ++ +++++ ++ ++ * # peak 1787 # SUP 3.42 Upper HA THR 68 - HB3 HIS 69 4.52 20 1.11 1.20 +++++++++++++*++++++ # peak 1892 # SUP 4.28 Upper HB2 PHE 60 - HG LEU 66 4.73 8 0.10 0.36 + ++ + + *+ + # peak 1896 # SUP 5.82 Upper HD2 ARG+ 58 - HG LEU 79 5.10 10 0.11 0.37 + ++ ++++* + + # peak 1952 # SUP 1.71 Upper HA SER 63 - HB3 LEU 66 4.64 20 0.28 0.51 ++++++++*+++++++++++ # peak 1965 # SUP 3.95 Upper HB THR 68 - HN PHE 70 4.56 20 0.37 0.47 ++++++*+++++++++++++ # peak 2036 # SUP 2.88 Upper HA1 GLY 47 - HA ILE 61 4.94 18 0.16 0.23 ++++++ + ++++*++++++ # peak 2077 # SUP 0.99 Upper HA CYS 53 - QD PHE 70 5.50 15 0.19 0.37 +++ + ++++ +*++++ + # peak 133 # SUP 1.11 Upper QD1 LEU 66 - QD PHE 70 4.95 19 0.41 0.75 ++++++++++++++++++ * # peak 141 # SUP 4.22 Upper QE PHE 60 - HN LEU 66 4.82 9 0.10 0.37 + + * + ++ ++ + # peak 148 # SUP 2.96 Upper QE PHE 60 - HG LEU 66 5.00 14 0.22 0.44 ++++ + + ++++ +++* # peak 157 # SUP 4.00 Upper HN LEU 66 - QE PHE 70 4.73 20 0.48 0.65 ++++++++++++*+++++++ # peak 166 # SUP 3.76 Upper HB3 HIS 69 - HZ PHE 70 4.98 6 0.06 0.26 * + ++ + + # peak 179 # SUP 3.70 Upper HG LEU 50 - QE TYR 59 5.33 13 0.13 0.26 + + + + ++ +++ +++* # peak 223 # SUP 3.99 Upper QE TYR 59 - HB2 LEU 79 5.00 17 0.20 0.41 + +++ +++++++++*+++ # peak 224 # SUP 0.75 Angle PHI CYS 53 265.00 307.00 12 5.45 9.32 ++ ++ +++++ * ++ Angle PHI ALA 55 283.00 303.00 18 10.89 17.68 +++ ++++++++++++++ * Angle PSI ALA 55 318.00 342.00 6 4.93 12.48 + +++ *+ Angle PHI ARG+ 58 210.00 254.00 11 5.41 10.79 + + *+++++ + ++ Angle PHI TYR 59 206.00 254.00 9 5.13 12.41 + ++ + *+ ++ + Angle PSI LYS+ 73 314.00 334.00 7 4.73 9.22 + + + + +*+ Angle PSI LYS+ 76 310.00 330.00 7 4.17 7.61 + +++ *+ + Angle PHI ARG+ 78 287.00 307.00 12 7.74 18.66 + +++++* +++ + + Angle PSI LEU 79 310.00 330.00 12 6.08 18.77 ++ ++ + +++ * +++ Angle PHI LYS+ 80 286.00 306.00 6 3.62 7.50 *+ + + + + 43 violated distance constraints. 10 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.76 +/- 0.24 A (0.41..1.21 A) Average heavy atom RMSD to mean : 1.26 +/- 0.24 A (0.95..1.72 A)