Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.49 50 14.0 0.67 7 11.1 0.45 9 125.4 20.82 2 8.74 48 13.9 0.68 9 11.3 0.37 8 113.2 13.07 3 8.77 40 13.8 0.76 4 10.6 0.23 10 119.6 19.77 4 8.94 55 15.2 0.67 7 11.4 0.46 10 120.6 18.91 5 8.97 53 15.7 0.80 6 10.2 0.32 10 119.5 10.12 6 9.00 41 14.3 0.67 6 11.1 0.30 11 133.4 19.37 7 9.06 47 15.1 0.73 9 11.2 0.38 8 122.0 14.55 8 9.09 50 15.0 0.69 5 12.6 0.24 9 122.3 12.53 9 9.68 54 16.6 0.64 8 11.8 0.49 10 138.7 18.24 10 9.87 52 16.1 0.74 9 11.5 0.34 9 122.5 17.18 11 9.89 51 14.3 0.76 7 13.2 0.43 10 117.6 18.86 12 10.05 52 16.1 0.74 8 11.1 0.34 10 122.3 22.95 13 10.06 46 15.2 0.77 11 12.7 0.32 10 124.0 19.29 14 10.10 47 15.0 0.68 13 12.1 0.35 9 118.6 22.15 15 10.23 56 15.8 0.68 9 13.2 0.35 11 151.2 18.68 16 10.30 56 16.9 0.78 7 11.8 0.36 13 142.3 17.94 17 10.42 59 16.6 0.71 11 13.9 0.47 12 128.3 11.59 18 10.44 45 14.8 1.18 5 10.7 0.31 11 140.4 15.14 19 10.89 47 14.5 1.17 12 12.7 0.49 9 122.2 19.47 20 11.01 55 16.0 0.78 12 13.6 0.36 11 143.5 15.41 Ave 9.70 50 15.3 0.76 8 11.9 0.37 10 127.4 17.30 +/- 0.74 5 0.9 0.14 2 1.0 0.07 1 10.2 3.43 Min 8.49 40 13.8 0.64 4 10.2 0.23 8 113.2 10.12 Max 11.01 59 16.9 1.18 13 13.9 0.49 13 151.2 22.95 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 4.76 7 0.06 0.21 + + ++* + + # peak 255 # SUP 3.30 Upper HN GLU- 40 - HB3 GLN 81 4.74 7 0.06 0.18 + + * ++ + + # peak 275 # SUP 0.99 Upper HN LYS+ 73 - HB3 LYS+ 77 5.01 15 0.17 0.39 + + ++*++ +++ ++++ + # peak 407 # SUP 0.50 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.81 Upper HN ASN 65 - HD22 ASN 65 4.66 11 0.13 0.38 ++* + + +++ + + + # peak 417 # SUP 7.00 Upper HB2 CYS 53 - HN ALA 57 5.34 13 0.12 0.31 ++*+ ++ ++ + ++++ # peak 477 # SUP 3.57 Upper HG3 ARG+ 78 - HN LYS+ 80 4.31 18 0.25 0.46 ++++++++++ ++*+++++ # peak 551 # SUP 3.78 Upper HG2 LYS+ 77 - HN LEU 79 4.11 20 0.40 0.75 +++++++++++++++++++* # peak 578 # SUP 2.96 Upper HN LEU 79 - HG2 LYS+ 80 4.27 8 0.10 0.36 + ++*++ + + # peak 588 # SUP 6.51 HN LEU 79 - HG3 LYS+ 80 # SUP 5.98 HN LEU 79 - HD2 LYS+ 80 # SUP 5.13 Upper HN ARG+ 52 - HB2 LEU 79 4.71 16 0.22 0.61 + ++ +*++++ +++++++ # peak 739 # SUP 6.47 Upper HN CYS 53 - QD PHE 60 5.00 18 0.29 0.77 ++++++++++ +*++++ ++ # peak 763 # SUP 1.62 Upper HN CYS 53 - QD1 LEU 66 4.96 6 0.06 0.26 +* + ++ + # peak 764 # SUP 1.30 Upper HN ARG+ 78 - HG3 ARG+ 78 4.21 7 0.05 0.16 +* + + ++ + # peak 767 # SUP 7.61 Upper HN TYR 59 - HB2 PHE 60 5.27 18 0.42 0.68 + ++ ++++++++++*++++ # peak 821 # SUP 7.27 Upper HN ASP- 44 - HG LEU 45 5.30 12 0.18 0.51 +++ + ++ *++ +++ # peak 844 # SUP 3.78 Upper HA PRO 46 - HN GLY 49 5.50 7 0.10 0.39 + + * + + + + # peak 871 # SUP 2.03 Upper HN PHE 41 - HG3 ARG+ 78 4.79 6 0.07 0.48 + * + ++ + # peak 934 # SUP 3.40 Upper HN HIS 69 - HZ PHE 70 5.44 20 0.40 0.53 +++*++++++++++++++++ # peak 1234 # SUP 4.15 Upper HN GLU- 40 - HN LEU 79 5.46 11 0.12 0.33 + ++ + +*+ + +++ # peak 1292 # SUP 1.71 Upper HB3 LEU 45 - HN GLY 48 3.43 11 0.21 1.18 + ++ +++ +++ * + # peak 1478 # SUP 3.90 HN GLY 48 - HB3 LEU 50 # SUP 3.29 HN GLY 48 - HB2 LEU 50 # SUP 2.07 Upper QD2 LEU 54 - HN LEU 66 4.94 11 0.14 0.54 + +++++++ *+ + # peak 1518 # SUP 2.53 Upper QG2 THR 68 - HA HIS 69 3.87 10 0.10 0.15 + +++ ++ +*+ + # peak 51 # SUP 3.26 Upper HA LYS+ 80 - HD3 LYS+ 80 4.67 12 0.19 0.50 *+ + ++ +++ + ++ + # peak 218 # SUP 5.66 Upper HB3 SER 72 - HB3 LYS+ 73 3.51 19 0.24 0.46 +++++ +++++++++++++* # peak 638 # SUP 3.49 HA SER 72 - HB3 LYS+ 73 # SUP 3.69 Upper HD2 LYS+ 77 - HD3 LYS+ 80 3.83 11 0.13 0.33 + +++ + + +++*+ # peak 715 # SUP 0.30 HD3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.59 Upper HA GLU- 40 - HD3 LYS+ 80 4.57 17 0.22 0.41 ++ + ++++ ++++++*+++ # peak 727 # SUP 1.78 Upper HD3 LYS+ 77 - HG2 LYS+ 80 3.18 6 0.07 0.24 ++ ++ + * # peak 871 # SUP 0.73 HD3 LYS+ 77 - HG3 LYS+ 80 # SUP 1.39 Upper HG LEU 54 - HB3 LEU 66 3.69 16 0.41 0.73 + *+++++++ +++++ ++ # peak 1110 # SUP 5.34 Upper HB2 ARG+ 52 - HB2 LEU 79 3.59 15 0.22 0.48 + +++++++++ + +++ * # peak 1201 # SUP 5.25 Upper HA LEU 54 - HB3 LEU 66 3.65 14 0.19 0.53 + +* + +++++++ +++ # peak 1349 # SUP 6.66 Upper HA ARG+ 78 - HD3 ARG+ 78 4.56 7 0.06 0.15 ++ * + + ++ # peak 1460 # SUP 5.83 Upper HA PHE 70 - HG3 ARG+ 71 5.20 10 0.19 0.49 +++ ++++ * + + # peak 1504 # SUP 4.94 Upper HB3 LYS+ 67 - HB3 PHE 70 5.19 7 0.09 0.29 * ++ +++ + # peak 1507 # SUP 2.54 Upper HA PHE 70 - QE PHE 70 3.99 20 0.63 0.78 +++++++++++++++*++++ # peak 1512 # SUP 5.53 Upper HN HIS 69 - HA PHE 70 5.16 7 0.10 0.14 +* + ++ ++ # peak 1514 # SUP 5.63 Upper HA GLU- 40 - HD3 ARG+ 78 4.50 8 0.14 0.54 + + ++* +++ # peak 1540 # SUP 1.99 Upper HN GLU- 40 - HB2 PHE 41 5.00 8 0.09 0.32 + + + * + ++ + # peak 1618 # SUP 2.17 HN GLU- 40 - HB3 PHE 41 # SUP 1.39 Upper HB2 LEU 45 - HA1 GLY 49 4.88 10 0.20 0.71 +++++ + *++ + # peak 1693 # SUP 3.80 Upper HG3 ARG+ 78 - HG LEU 82 5.19 12 0.12 0.31 + +++ ++ + * +++ + # peak 1734 # SUP 0.95 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 14 0.17 0.36 +++++ +++ + * + ++ + # peak 1767 # SUP 2.11 HG LEU 50 - HB2 TYR 59 # SUP 0.99 Upper HG3 PRO 46 - HB3 TYR 59 5.04 11 0.13 0.27 ++ ++ +*+++ + + # peak 1769 # SUP 4.31 Upper HB3 PRO 46 - HB3 TYR 59 5.50 13 0.17 0.46 ++++ + *+ ++++ ++ # peak 1770 # SUP 2.46 Upper HN PHE 60 - HB3 ASN 65 4.32 20 0.61 0.80 ++++*+++++++++++++++ # peak 1787 # SUP 2.36 Upper HB3 PHE 41 - HB3 ASP- 42 4.62 20 0.35 0.51 +++++++++++++++++*++ # peak 1836 # SUP 3.97 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.40 Upper HD3 ARG+ 52 - QE TYR 59 4.61 8 0.08 0.29 + *+ ++ + + + # peak 1879 # SUP 3.00 HD3 ARG+ 52 - QE PHE 60 # SUP 3.28 Upper HA THR 68 - HA HIS 69 4.65 20 0.17 0.20 +*++++++++++++++++++ # peak 1891 # SUP 4.60 Upper QD PHE 60 - QD1 LEU 66 4.25 18 0.31 0.57 + +++++ ++*+++++++++ # peak 1908 # SUP 3.60 Upper HG2 ARG+ 52 - QE TYR 59 5.50 9 0.13 0.39 + +++ ++ + + * # peak 1913 # SUP 4.18 HG2 ARG+ 52 - QE PHE 60 # SUP 3.52 Upper HA GLU- 40 - HG2 LYS+ 77 4.95 8 0.08 0.20 + * + + +++ + # peak 1931 # SUP 2.01 Upper HD3 ARG+ 58 - HG LEU 79 4.60 12 0.17 0.48 ++*+ + ++++ + + + # peak 1951 # SUP 0.70 HD3 ARG+ 78 - HG LEU 79 # SUP 4.17 Upper QD2 LEU 45 - QE TYR 59 5.00 9 0.12 0.34 ++ +++ + + * + # peak 2003 # SUP 2.00 Upper HN ALA 55 - HB3 CYS 56 5.50 9 0.07 0.25 + + + ++ + * ++ # peak 2010 # SUP 4.21 Upper HG3 ARG+ 71 - HB2 HIS 75 4.12 7 0.07 0.24 + + *+ + + + # peak 2027 # SUP 2.32 HG3 ARG+ 71 - HB3 HIS 75 # SUP 0.94 Upper HB THR 68 - HN PHE 70 4.26 20 0.61 0.67 *+++++++++++++++++++ # peak 2036 # SUP 3.51 Upper HB2 LEU 45 - HD3 PRO 46 4.71 6 0.07 0.17 + ++ * + + # peak 2061 # SUP 7.21 Upper HA1 GLY 47 - HA ILE 61 4.60 9 0.16 0.89 ++ + + + +++ * # peak 2077 # SUP 0.97 HA1 GLY 47 - HA1 GLY 49 # SUP 1.80 Upper HA2 GLY 48 - HN LEU 50 5.48 12 0.20 0.54 +++++ + + ++ +* + # peak 2085 # SUP 3.57 Upper HA LEU 66 - HA HIS 69 5.25 12 0.12 0.22 ++ + +++ +*++ ++ # peak 2178 # SUP 2.18 Upper HA LYS+ 73 - HN ARG+ 78 4.86 11 0.13 0.36 ++ + ++ * + +++ + # peak 2185 # SUP 1.65 Upper HA LYS+ 73 - HG2 LYS+ 77 4.65 12 0.12 0.38 + ++ ++ ++ + ++ +* # peak 2187 # SUP 4.58 Upper HA HIS 75 - HE1 HIS 75 5.50 6 0.07 0.32 +*+ + + + # peak 50 # SUP 1.94 Upper HG3 ARG+ 71 - HE1 HIS 75 5.50 8 0.07 0.15 + + + + + *+ + # peak 54 # SUP 1.53 HE1 HIS 75 - HB2 ARG+ 78 # SUP 0.57 Upper QE PHE 60 - HG LEU 66 5.28 10 0.15 0.69 + + +*+ ++ + + + # peak 157 # SUP 1.45 QE PHE 60 - QD1 ILE 61 # SUP 3.67 Upper HG3 ARG+ 52 - QE TYR 59 5.50 9 0.09 0.46 ++ * + +++ + + # peak 226 # SUP 2.90 Upper QD1 LEU 45 - QE TYR 59 4.97 20 0.41 0.55 +++++++++++++*++++++ # peak 228 # SUP 2.00 Angle PSI PRO 46 122.00 150.00 8 3.91 15.14 + + ++ + + * + Angle PHI ARG+ 52 206.00 254.00 7 3.42 8.93 + + + +* ++ Angle PSI ARG+ 52 129.00 163.00 12 6.12 19.29 + ++++ + *+++ ++ Angle PHI LEU 54 289.00 309.00 11 5.15 10.56 ++ ++ ++ ++++* Angle PSI ARG+ 58 142.00 170.00 20 16.61 22.95 +++++++++++*++++++++ Angle PHI TYR 59 206.00 254.00 15 5.73 8.62 *+++ + +++++ ++++ + Angle PHI PHE 60 220.00 256.00 15 7.13 11.76 + + ++*++++ ++++++ Angle PSI HIS 69 311.00 331.00 20 9.71 11.96 ++++++++++++*+++++++ Angle PHI HIS 75 286.00 306.00 19 7.07 10.47 + ++++++*+++++++++++ Angle PHI ARG+ 78 287.00 307.00 12 5.06 15.41 + + + + ++ + ++++* Angle PSI LEU 79 310.00 330.00 19 8.48 13.82 ++++++++ +++++*+++++ 64 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.72 +/- 0.32 A (0.45..1.92 A) Average heavy atom RMSD to mean : 1.27 +/- 0.26 A (0.97..2.14 A)