Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.95 27 9.5 1.49 3 4.9 0.26 7 92.7 10.63 2 6.63 40 11.6 1.50 2 5.7 0.24 5 94.8 13.57 3 6.80 25 9.8 1.52 3 6.4 0.28 4 90.7 11.21 4 6.84 35 11.5 1.50 2 6.0 0.23 6 97.2 12.31 5 6.90 37 11.5 1.47 2 6.2 0.27 7 109.0 10.45 6 7.05 31 11.2 1.49 4 5.9 0.34 6 102.9 12.01 7 7.13 23 9.6 1.53 2 4.1 0.27 5 74.9 9.73 8 7.15 37 11.2 1.47 3 6.4 0.46 5 85.9 9.83 9 7.16 29 9.9 1.52 4 6.9 0.29 7 85.8 8.60 10 7.20 30 10.4 1.51 3 6.2 0.30 6 91.5 12.14 11 7.28 39 11.2 1.49 3 6.7 0.27 6 82.3 13.30 12 7.32 36 11.9 1.47 6 6.9 0.29 6 84.5 10.60 13 7.32 35 10.8 1.46 3 7.1 0.29 10 118.9 13.17 14 7.37 35 11.9 1.51 2 6.4 0.28 7 91.8 9.69 15 7.39 38 11.9 1.49 3 6.7 0.35 8 111.6 10.85 16 7.43 31 11.3 1.50 3 7.0 0.28 9 114.9 10.45 17 7.43 37 12.2 1.52 3 6.1 0.24 4 79.6 11.71 18 7.48 32 10.4 1.48 4 6.7 0.32 9 111.2 11.18 19 7.54 35 12.2 1.56 3 5.8 0.25 7 91.2 10.38 20 7.60 33 12.1 1.48 1 5.5 0.26 7 106.8 10.09 Ave 7.15 33 11.1 1.50 3 6.2 0.29 7 95.9 11.10 +/- 0.37 5 0.9 0.02 1 0.7 0.05 2 12.3 1.30 Min 5.95 23 9.5 1.46 1 4.1 0.23 4 74.9 8.60 Max 7.60 40 12.2 1.56 6 7.1 0.46 10 118.9 13.57 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 HB2 ARG+ 52 - HN ALA 55 4.66 20 0.22 0.37 +++++++++++*++++++++ # peak 24 # SUP 1.27 Upper QG2 THR 68 - HN PHE 70 4.41 12 0.20 0.37 +++ +++ *++ ++ + # peak 242 # SUP 2.49 HN THR 64 - QG2 THR 68 # SUP 0.99 Upper HG3 ARG+ 71 - HN LYS+ 73 4.95 7 0.09 0.23 + * ++ + + + # peak 407 # SUP 1.77 Upper QD2 LEU 54 - HN ALA 57 5.17 13 0.17 0.35 ++++ + ++++* + ++ # peak 476 # SUP 0.97 Upper HB3 LYS+ 67 - HN HIS 69 5.22 9 0.08 0.23 +*+ +++ ++ + # peak 492 # SUP 6.39 Upper QD1 LEU 66 - HN HIS 69 3.30 20 0.37 0.67 ++++++++++++++++++*+ # peak 494 # SUP 2.58 Upper HN ASP- 42 - QD2 LEU 45 3.12 6 0.13 0.78 +++ *+ + # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.99 18 0.19 0.32 +++++++ *++++++++++ # peak 519 # SUP 4.73 HN HIS 75 - HB3 LYS+ 77 # SUP 4.48 Upper HN LEU 50 - HB3 ARG+ 52 5.46 6 0.08 0.50 + + + + *+ # peak 602 # SUP 0.57 Upper HN ARG+ 58 - HG3 ARG+ 58 4.32 13 0.12 0.32 ++ ++ ++++ +*+ + + # peak 651 # SUP 4.42 Upper HB2 CYS 56 - HN ARG+ 58 4.92 13 0.15 0.42 ++*++ +++++ + + + # peak 656 # SUP 3.32 HN ARG+ 58 - HB2 PHE 60 # SUP 2.59 Upper HB3 CYS 53 - HN ARG+ 58 5.31 6 0.06 0.25 ++ + + * + # peak 661 # SUP 1.30 HN ARG+ 58 - HB2 PHE 60 # SUP 2.59 Upper HN LEU 66 - HA LYS+ 67 4.44 20 0.45 0.60 ++++++++*+++++++++++ # peak 716 # SUP 6.52 Upper HN LEU 66 - QD1 LEU 66 3.15 11 0.25 0.71 ++ +++ ++ + +* + # peak 722 # SUP 6.87 Upper HB3 PHE 41 - HN ARG+ 52 5.41 7 0.06 0.25 + ++ + ++* # peak 745 # SUP 1.77 HB2 PHE 41 - HN ARG+ 52 # SUP 0.75 Upper HN ASP- 44 - HG LEU 45 5.24 9 0.10 0.32 + + ++ + + ++ * # peak 844 # SUP 3.65 HN ASP- 44 - HB3 LEU 50 # SUP 0.83 Upper QD2 LEU 45 - HN GLY 49 3.14 11 0.14 0.45 *+ + ++++++ ++ # peak 868 # SUP 2.40 Upper HA PRO 46 - HN GLY 49 5.50 8 0.08 0.36 ++ + +* + + + # peak 871 # SUP 2.07 Upper HN PHE 41 - HB3 LYS+ 77 4.86 7 0.08 0.41 + + + +* + + # peak 937 # SUP 1.80 Upper HA GLU- 40 - HD3 LYS+ 77 3.66 8 0.08 0.24 + + * ++++ + # peak 288 # SUP 1.17 Upper HG LEU 45 - HA LEU 50 4.25 7 0.11 0.47 + +++ + * + # peak 316 # SUP 3.75 Upper HB2 PHE 60 - HB3 ASN 65 2.63 9 0.15 0.91 + +++ + + ++ * # peak 553 # SUP 3.52 Upper HB3 SER 72 - HB3 LYS+ 73 3.59 14 0.17 0.42 ++ + ++ ++++++* ++ # peak 638 # SUP 2.38 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.01 HA SER 72 - HB3 LYS+ 73 # SUP 3.12 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.63 Upper HA LEU 66 - HB3 LYS+ 67 3.99 20 1.50 1.56 ++++++++++++++++++*+ # peak 944 # SUP 5.72 Upper QD2 LEU 66 - HB3 LYS+ 67 5.13 19 0.29 0.55 +++++++++*++++++ +++ # peak 1167 # SUP 5.12 Upper HB2 ARG+ 52 - QB ALA 55 3.67 20 0.26 0.40 +++++++*++++++++++++ # peak 1201 # SUP 3.70 Upper HA ARG+ 52 - QB ALA 55 5.50 18 0.18 0.41 +++++++++ + ++++*+++ # peak 1210 # SUP 2.11 HA ARG+ 52 - HG2 ARG+ 78 # SUP 0.42 Upper HG LEU 45 - HB3 LEU 50 3.69 10 0.16 0.57 + + + + ++ *+++ # peak 1256 # SUP 5.18 Upper HG LEU 45 - QD2 LEU 50 4.37 9 0.12 0.46 +* + +++ + ++ # peak 1260 # SUP 3.75 Upper HA LEU 54 - HG3 ARG+ 71 3.74 9 0.10 0.26 * ++ ++ ++++ # peak 1349 # SUP 2.55 Upper HA LEU 79 - HA LYS+ 80 4.26 20 0.34 0.39 +++++++++++++++++*++ # peak 1405 # SUP 5.23 HA LEU 79 - HA GLN 81 # SUP 2.23 Upper HA PHE 70 - HG3 ARG+ 71 5.32 6 0.08 0.40 + +++* + # peak 1504 # SUP 4.46 Upper HB3 LYS+ 67 - HB3 PHE 70 5.31 14 0.19 0.40 ++++ +++ +++*+++ # peak 1507 # SUP 2.27 Upper HB2 PHE 41 - HN LEU 50 4.59 9 0.09 0.24 ++*+ ++ + + + # peak 1616 # SUP 2.96 HB3 PHE 41 - HN LEU 50 # SUP 3.23 Upper HB2 ASP- 42 - HB2 LEU 45 3.88 14 0.23 0.64 + +++ + *+++ +++++ # peak 1692 # SUP 4.70 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.91 6 0.06 0.37 + ++ + * + # peak 1731 # SUP 3.77 Upper HB2 TYR 59 - HB2 PHE 60 3.64 13 0.18 0.44 + ++++++++ * +++ # peak 1772 # SUP 3.89 HD2 ARG+ 58 - HB2 TYR 59 # SUP 4.29 HB2 CYS 53 - HB2 TYR 59 # SUP 0.54 Upper HB3 TYR 59 - HB2 PHE 60 3.85 12 0.17 0.36 + ++++ ++ ++* ++ # peak 1773 # SUP 4.42 HD2 ARG+ 58 - HB3 TYR 59 # SUP 4.51 HB2 CYS 53 - HB3 TYR 59 # SUP 0.78 Upper HA TYR 59 - HB3 ASN 65 4.17 13 0.16 0.50 + +++++ ++++++* # peak 1781 # SUP 1.50 Upper HN ALA 55 - HB2 CYS 56 5.50 17 0.22 0.39 ++ +++++++++++++* + # peak 1826 # SUP 3.21 Upper HB2 PHE 41 - HB3 ASP- 42 4.10 20 0.57 0.74 ++++++++*+++++++++++ # peak 1836 # SUP 3.20 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.87 Angle PSI PHE 41 114.00 136.00 19 9.90 13.57 +*+++++++ ++++++++++ Angle PHI ASP- 42 231.00 279.00 15 6.24 9.79 ++ + +++ + ++++*+++ Angle PSI CYS 53 118.00 150.00 20 9.96 13.17 ++++++++++++*+++++++ Angle PHI LEU 54 289.00 309.00 10 5.02 8.85 +++*+++ + + + Angle PHI ALA 55 283.00 303.00 6 4.02 11.18 +++ + + * Angle PHI LEU 66 285.00 305.00 9 4.87 10.45 + *+ ++ + + + + Angle PHI LYS+ 67 285.00 305.00 9 3.73 7.17 + + +++* + + + Angle PSI HIS 69 311.00 331.00 16 6.20 9.89 ++++ +++++ +++*+ ++ 41 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.15 +/- 0.36 A (1.68..2.95 A) Average heavy atom RMSD to mean : 2.64 +/- 0.34 A (2.19..3.38 A)