Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.82 42 13.1 1.23 4 8.7 0.32 10 132.8 11.81 2 9.06 37 12.8 1.23 6 9.1 0.31 10 127.7 11.49 3 9.14 42 13.2 1.24 4 9.1 0.29 10 131.3 12.98 4 9.42 40 13.7 1.26 7 9.3 0.32 9 127.7 13.37 5 9.52 36 13.4 1.22 6 9.6 0.33 7 106.8 10.25 6 9.52 35 13.7 1.22 4 8.6 0.29 8 120.2 9.18 7 9.55 41 13.7 1.22 7 9.4 0.31 11 126.6 10.85 8 9.61 45 13.8 1.22 4 9.8 0.36 12 132.0 12.29 9 9.64 38 13.1 1.20 6 9.0 0.34 11 130.3 11.33 10 9.79 40 14.2 1.25 4 7.8 0.37 10 130.3 13.12 11 9.81 41 13.4 1.22 5 9.4 0.47 11 148.2 11.60 12 9.84 40 14.2 1.28 7 8.4 0.34 11 127.4 12.12 13 9.85 38 13.2 1.24 6 10.4 0.34 10 140.4 13.00 14 9.94 40 14.3 1.27 8 9.8 0.32 14 133.2 11.55 15 10.00 40 13.8 1.25 7 10.2 0.31 10 122.9 10.27 16 10.03 36 13.3 1.24 6 9.1 0.37 11 145.8 12.05 17 10.09 36 13.6 1.23 5 8.3 0.36 7 93.5 8.73 18 10.13 43 14.8 1.22 8 9.5 0.31 10 141.0 11.56 19 10.23 35 14.0 1.25 5 8.7 0.36 7 94.1 9.62 20 10.24 38 13.9 1.27 9 10.9 0.33 8 113.8 10.43 Ave 9.71 39 13.7 1.24 6 9.3 0.34 10 126.3 11.38 +/- 0.38 3 0.5 0.02 1 0.7 0.04 2 14.4 1.28 Min 8.82 35 12.8 1.20 4 7.8 0.29 7 93.5 8.73 Max 10.24 45 14.8 1.28 9 10.9 0.47 14 148.2 13.37 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 CYS 56 - HN ALA 57 4.07 20 0.17 0.23 ++++*+++++++++++++++ # peak 472 # SUP 5.25 Upper HN HIS 75 - HB3 LYS+ 76 3.98 20 0.21 0.28 +++++++++++*++++++++ # peak 519 # SUP 4.15 Upper HA LYS+ 67 - HN HIS 75 5.50 7 0.12 0.55 + + * + ++ + # peak 527 # SUP 2.83 Upper HG3 LYS+ 67 - HN HIS 75 5.36 11 0.12 0.31 + +* ++ +++ +++ # peak 530 # SUP 1.20 Upper HN LEU 79 - HB2 LYS+ 80 4.40 12 0.10 0.16 ++ + ++++ +*+ + + # peak 581 # SUP 5.67 Upper HG3 ARG+ 78 - HN LEU 79 4.60 18 0.29 0.43 +++* +++++++++++++ + # peak 582 # SUP 5.48 Upper HN LEU 79 - HG LEU 79 4.11 8 0.11 0.33 + *++ ++ + + # peak 585 # SUP 7.57 Upper HB2 SER 72 - HN LYS+ 76 5.50 15 0.15 0.42 +++++ ++*+++ + +++ # peak 619 # SUP 3.01 Upper HN GLY 48 - HA1 GLY 49 4.77 11 0.10 0.29 +++ ++ + * ++++ # peak 694 # SUP 2.08 Upper HN CYS 53 - HG2 ARG+ 78 4.58 19 0.32 0.59 +++++ ++++++++++*+++ # peak 755 # SUP 3.93 Upper HG LEU 54 - HN ALA 55 5.03 6 0.06 0.22 + ++ + + * # peak 799 # SUP 4.50 Upper HA GLU- 40 - HN PHE 41 3.49 13 0.09 0.16 ++++ ++ + +++ +* + # peak 931 # SUP 2.89 Upper HN PHE 41 - HB3 LYS+ 77 4.85 13 0.15 0.24 ++++ ++++ ++* + + # peak 937 # SUP 1.50 Upper HA LEU 54 - HG3 ARG+ 78 3.40 10 0.19 0.87 ++++ ++ + * ++ # peak 238 # SUP 3.87 Upper HB3 SER 72 - HB3 LYS+ 73 3.73 19 0.40 0.75 +++++*+++++ ++++++++ # peak 638 # SUP 2.79 Upper HB2 LEU 54 - HB3 LEU 66 3.48 13 0.18 0.53 + ++ ++ + + ++++*+ # peak 1109 # SUP 5.16 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.82 20 0.42 0.63 ++++++++++*+++++++++ # peak 1201 # SUP 3.73 Upper HG LEU 45 - HB3 LEU 50 3.83 12 0.16 0.41 + ++ +++++ + * + + # peak 1256 # SUP 3.75 Upper HG LEU 45 - HG LEU 50 3.88 6 0.06 0.24 ++ + * + + # peak 1272 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.88 20 0.66 0.86 ++++++++++++++++++*+ # peak 1349 # SUP 4.74 Upper HA LEU 79 - HA LYS+ 80 4.42 20 0.37 0.45 +++++++++*++++++++++ # peak 1405 # SUP 5.15 Upper HA PHE 70 - HG3 ARG+ 71 5.50 8 0.09 0.31 + +++ + + * + # peak 1504 # SUP 3.99 Upper HB3 HIS 69 - HB3 PHE 70 4.73 20 0.37 0.46 ++++++++++*+++++++++ # peak 1506 # SUP 6.24 Upper HA PHE 70 - QE PHE 70 4.25 20 0.76 0.83 ++*+++++++++++++++++ # peak 1512 # SUP 5.67 Upper HB2 ARG+ 58 - HZ PHE 60 5.50 7 0.07 0.19 +* + ++ + + # peak 1530 # SUP 1.42 Upper HG12 ILE 61 - HA ASN 65 5.50 11 0.13 0.25 +++ ++ ++++ * + # peak 1584 # SUP 0.57 Upper HB3 ASP- 42 - HB3 LEU 45 5.50 8 0.07 0.18 ++ + *+ + + + # peak 1703 # SUP 4.75 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 10 0.11 0.24 +++ ++ + +*+ + # peak 1705 # SUP 4.73 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 8 0.09 0.34 ++ + + +++ * # peak 1767 # SUP 2.20 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 7 0.09 0.31 +* + + +++ # peak 1768 # SUP 2.45 Upper HB3 PRO 46 - HB3 TYR 59 5.50 14 0.12 0.29 +++* ++++ ++++ + + # peak 1770 # SUP 2.65 Upper HD2 ARG+ 58 - HB3 TYR 59 4.00 15 0.28 0.58 +++++ +++ *+++ + ++ # peak 1773 # SUP 5.28 Upper HN PHE 60 - HB3 ASN 65 4.59 20 0.35 0.52 +*++++++++++++++++++ # peak 1787 # SUP 1.50 Upper HB2 PHE 41 - HB3 ASP- 42 5.50 15 0.24 0.50 ++ ++*++ + + ++++++ # peak 1836 # SUP 3.20 Upper HA THR 68 - HB3 HIS 69 4.34 20 1.24 1.28 +++++++++++*++++++++ # peak 1892 # SUP 4.17 Upper QD2 LEU 45 - HA2 GLY 49 5.29 12 0.21 0.57 +++ *++ +++ + ++ # peak 1998 # SUP 1.71 Upper HA2 GLY 49 - QD TYR 59 4.24 9 0.09 0.23 +++ + ++ * ++ # peak 86 # SUP 2.00 Upper QD PHE 60 - HG13 ILE 61 3.76 20 0.54 0.70 +++++++*++++++++++++ # peak 111 # SUP 6.20 Upper HB3 CYS 53 - QD PHE 70 5.06 20 0.22 0.65 ++++++++++++++++*+++ # peak 136 # SUP 2.29 Upper HG LEU 66 - QD PHE 70 4.61 20 0.46 0.81 ++++++++++++++++++*+ # peak 139 # SUP 2.41 Upper QE PHE 60 - HN LEU 66 4.48 20 0.44 0.63 +++++++++++*++++++++ # peak 148 # SUP 2.62 Upper QE PHE 60 - HG LEU 66 4.65 17 0.23 0.41 +++* ++++++++++++ + # peak 157 # SUP 2.94 Upper HN LEU 66 - QE PHE 70 4.39 19 0.15 0.24 ++++++++* ++++++++++ # peak 166 # SUP 3.74 Upper HA LYS+ 67 - QE PHE 70 3.51 20 0.70 1.01 ++++++++++++++++++*+ # peak 170 # SUP 5.51 Angle PSI CYS 53 118.00 150.00 14 5.62 9.64 ++++ + ++++++++ * Angle PHI ALA 55 283.00 303.00 20 9.80 13.37 +++*++++++++++++++++ Angle PHI ARG+ 58 210.00 254.00 6 4.11 7.89 *+ ++ + + Angle PSI LEU 66 307.00 327.00 20 8.55 13.12 +++++++++*++++++++++ Angle PSI THR 68 309.00 329.00 20 10.04 12.29 +++++++*++++++++++++ Angle PSI PHE 70 329.00 5.00 19 7.88 10.86 ++*++++++++++++++++ Angle PHI LYS+ 73 291.00 311.00 8 4.64 7.15 + *++ ++ + + Angle PSI HIS 75 304.00 324.00 15 6.68 12.12 +++++ ++ +*+++ + ++ Angle PHI LYS+ 76 285.00 305.00 14 6.32 9.25 +++ ++*++++++ + + Angle PSI LYS+ 76 310.00 330.00 20 7.70 12.05 +++++++++++++++*++++ Angle PHI LYS+ 77 285.00 305.00 12 5.26 10.29 ++ + ++ +++ +++* Angle PSI LYS+ 77 308.00 328.00 6 3.79 7.15 + + ++ * + 44 violated distance constraints. 12 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.66 +/- 0.22 A (0.36..1.19 A) Average heavy atom RMSD to mean : 1.29 +/- 0.25 A (1.02..1.73 A)