Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.12 41 13.6 1.11 2 7.5 0.26 9 101.8 11.94 2 8.22 43 13.7 1.02 4 9.0 0.30 13 121.7 9.48 3 8.37 42 14.1 1.03 3 7.5 0.22 9 109.7 14.51 4 9.21 40 14.3 1.04 8 9.4 0.33 6 100.1 17.18 5 9.37 47 14.9 0.97 4 9.4 0.31 7 110.1 20.85 6 9.45 43 14.5 1.20 8 9.1 0.32 10 116.3 11.37 7 9.51 47 15.7 1.02 5 9.5 0.29 10 117.2 11.51 8 9.62 47 15.5 1.10 5 9.1 0.34 10 129.2 13.84 9 9.66 42 15.0 0.94 5 9.4 0.25 12 136.0 12.94 10 9.73 45 15.0 1.17 6 8.2 0.35 8 125.2 13.98 11 9.96 41 13.9 1.42 9 9.1 0.39 8 101.8 15.90 12 10.05 41 14.6 1.21 7 8.6 0.32 8 121.1 18.70 13 10.05 43 15.0 1.00 4 9.1 0.32 11 152.1 18.93 14 10.06 44 15.5 1.01 7 10.3 0.34 9 120.6 10.57 15 10.25 47 15.6 1.00 6 9.9 0.34 8 111.0 18.24 16 10.34 43 15.5 1.07 5 8.6 0.29 14 145.5 12.53 17 10.35 41 14.7 1.24 8 10.1 0.39 6 109.4 14.61 18 10.44 39 14.7 1.24 11 10.0 0.46 5 91.9 13.95 19 10.50 49 15.8 1.05 7 10.2 0.33 12 151.2 18.44 20 10.60 43 15.9 1.29 3 9.0 0.40 8 128.4 15.12 Ave 9.69 43 14.9 1.11 6 9.1 0.33 9 120.0 14.73 +/- 0.72 3 0.7 0.12 2 0.8 0.05 2 16.4 3.07 Min 8.12 39 13.6 0.94 2 7.5 0.22 5 91.9 9.48 Max 10.60 49 15.9 1.42 11 10.3 0.46 14 152.1 20.85 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 5.18 20 0.26 0.43 ++++++++++++++*+++++ # peak 26 # SUP 4.26 Upper HG2 PRO 86 - HN TYR 87 4.91 12 0.08 0.14 +++*+ + +++ + + + # peak 255 # SUP 2.98 Upper HN GLU- 40 - HB3 LYS+ 77 4.18 13 0.18 0.41 +++ + + ++++ +* ++ # peak 272 # SUP 0.89 Upper HG3 ARG+ 71 - HN LYS+ 73 5.16 19 0.44 0.66 *++++++++++++++ ++++ # peak 407 # SUP 1.60 Upper HN ASN 65 - HD22 ASN 65 4.80 9 0.13 0.51 + + * ++ ++ ++ # peak 417 # SUP 5.21 Upper HN HIS 75 - HB3 LYS+ 77 4.16 20 0.24 0.54 +++++++++++++++*++++ # peak 519 # SUP 3.04 Upper HN HIS 75 - HG2 LYS+ 77 5.50 12 0.13 0.44 + +++ + +++++ +* # peak 530 # SUP 1.84 Upper HG3 ARG+ 78 - HN LYS+ 80 4.44 15 0.19 0.37 +++ +++ +++++ *++ + # peak 551 # SUP 2.83 Upper HG2 LYS+ 77 - HN LEU 79 4.24 19 0.26 0.37 ++*++++++++++++ ++++ # peak 578 # SUP 2.44 Upper HN HIS 69 - HN SER 72 5.50 20 0.74 1.07 +++++++++++++++*++++ # peak 632 # SUP 1.87 Upper HN ARG+ 71 - HB2 SER 72 5.24 15 0.12 0.18 +++++ +*+++ +++ ++ # peak 646 # SUP 2.79 Upper HB3 ASP- 62 - HN SER 63 4.10 10 0.11 0.31 +++++ ++ + *+ # peak 679 # SUP 3.26 Upper HN LEU 66 - HA LYS+ 67 4.63 20 0.43 0.62 +++++++++++++++++*++ # peak 716 # SUP 8.02 Upper HN CYS 53 - QB ALA 55 4.79 17 0.22 0.41 ++++++++*+++++++ + # peak 755 # SUP 1.26 Upper HN ALA 55 - HN ALA 57 5.45 10 0.10 0.30 + + + +++ *+++ # peak 801 # SUP 3.25 Upper HN ASN 65 - HB3 LEU 66 3.14 20 1.11 1.42 ++++++++++*+++++++++ # peak 1512 # SUP 5.11 Upper HA GLU- 40 - HG3 ARG+ 78 3.91 7 0.10 0.48 + ++ +* ++ # peak 277 # SUP 4.63 Upper HA LEU 50 - QD2 LEU 50 3.92 6 0.06 0.21 + + *++ + # peak 319 # SUP 5.98 Upper HB3 SER 72 - HB3 LYS+ 73 3.77 15 0.21 0.57 *++ +++++++ + ++++ # peak 638 # SUP 2.87 Upper HG LEU 54 - HB3 LEU 66 3.97 7 0.07 0.34 +++ * ++ + # peak 1110 # SUP 5.41 Upper HG LEU 45 - HG LEU 50 3.92 7 0.08 0.30 +* ++ + + + # peak 1272 # SUP 4.61 Upper HG LEU 45 - QD1 LEU 50 4.93 14 0.20 0.55 ++ +*++++++ +++ + # peak 1341 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.93 19 0.37 0.63 ++++++++*+++++ +++++ # peak 1349 # SUP 5.41 Upper HA LEU 79 - HA LYS+ 80 4.48 20 0.32 0.39 +++++++++++++*++++++ # peak 1405 # SUP 5.15 Upper HA PHE 70 - HG3 ARG+ 71 4.10 20 0.47 0.65 *+++++++++++++++++++ # peak 1504 # SUP 4.64 Upper HB3 HIS 69 - HB3 PHE 70 4.78 20 0.31 0.42 +++++++++++++++++++* # peak 1506 # SUP 6.24 Upper HA PHE 70 - QE PHE 70 4.30 20 0.56 0.67 ++++++++++++++*+++++ # peak 1512 # SUP 5.21 Upper HA GLU- 40 - HD3 ARG+ 78 4.84 15 0.16 0.30 + + ++++ *++++ ++ ++ # peak 1540 # SUP 1.99 Upper HA PHE 60 - HB ILE 61 4.25 20 0.33 0.58 ++++++++++++++++*+++ # peak 1577 # SUP 3.39 Upper HG12 ILE 61 - HA ASP- 62 5.50 14 0.16 0.46 +++++++*+ ++ + ++ # peak 1583 # SUP 4.27 Upper HG12 ILE 61 - HA ASN 65 5.50 20 0.36 0.55 ++*+++++++++++++++++ # peak 1584 # SUP 0.57 Upper HB3 LEU 66 - HA LYS+ 67 5.02 20 0.33 0.53 +++++++++++*++++++++ # peak 1644 # SUP 7.92 Upper HD2 ARG+ 58 - HB2 TYR 59 3.82 15 0.39 0.76 ++ + +++*+ ++ +++++ # peak 1772 # SUP 5.52 Upper HD2 ARG+ 58 - HB3 TYR 59 4.04 14 0.28 0.69 +++++ * + ++++ + ++ # peak 1773 # SUP 5.95 Upper HD3 ARG+ 58 - HB3 TYR 59 4.55 14 0.23 0.64 ++++++ + + ++ +*++ # peak 1776 # SUP 4.93 Upper HN PHE 60 - HB3 ASN 65 4.64 20 0.37 0.58 ++++++*+++++++++++++ # peak 1787 # SUP 1.50 Upper HB2 ARG+ 52 - QD TYR 59 5.50 7 0.08 0.28 + + +++ *+ # peak 1873 # SUP 1.84 Upper QD2 LEU 45 - HB3 LEU 50 4.43 8 0.10 0.41 + * + + + +++ # peak 1893 # SUP 2.61 Upper QD PHE 60 - HB2 HIS 69 4.26 15 0.28 0.63 ++*++ ++++++++ + + # peak 109 # SUP 1.92 Upper QD PHE 60 - QD1 LEU 66 4.24 6 0.10 0.46 * ++ + ++ # peak 113 # SUP 3.24 Upper HN LEU 66 - QE PHE 70 4.56 20 0.54 0.65 +++++++*++++++++++++ # peak 166 # SUP 3.86 Upper HA LYS+ 67 - HZ PHE 70 5.06 13 0.12 0.27 ++++++ ++++* + + # peak 178 # SUP 4.37 Upper HD3 ARG+ 52 - QE TYR 59 4.53 6 0.09 0.42 +++ * + + # peak 221 # SUP 2.25 Upper HG LEU 50 - QE TYR 59 5.14 11 0.14 0.47 ++ ++ + ++ + ++* # peak 223 # SUP 4.12 Upper HG3 ARG+ 52 - QE TYR 59 5.50 11 0.13 0.41 + +++*++ +++ + # peak 226 # SUP 1.97 Angle PSI HIS 51 112.00 150.00 13 6.65 18.93 ++ ++ + +++*++ ++ Angle PSI ARG+ 58 142.00 170.00 16 10.52 20.85 +++*++ ++ ++++ ++++ Angle PHI TYR 59 206.00 254.00 15 7.58 15.90 +++ +++++ *+++++ + Angle PSI TYR 59 122.00 168.00 15 7.67 14.35 ++++ ++++++ + +* ++ Angle PSI THR 64 309.00 329.00 20 10.88 14.61 ++++++++++++++++*+++ Angle PHI LYS+ 73 291.00 311.00 14 5.81 8.14 +++ ++++ + + *++++ Angle PSI LYS+ 76 310.00 330.00 16 6.59 10.36 +*+ +++++++++++ ++ Angle PHI LYS+ 77 285.00 305.00 13 5.59 10.10 +*+ +++++++++ + Angle PSI LEU 79 310.00 330.00 15 5.82 9.48 +*+ +++ ++++++++ + 45 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.36 +/- 0.42 A (0.85..2.34 A) Average heavy atom RMSD to mean : 1.90 +/- 0.43 A (1.39..3.17 A)