Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.53 27 9.3 2.62 2 7.1 0.28 7 103.5 10.53 2 10.84 25 9.3 2.63 4 7.3 0.32 7 91.4 10.96 3 10.93 22 8.6 2.64 4 7.9 0.29 6 103.6 13.00 4 11.07 28 9.4 2.65 6 7.6 0.29 6 99.0 13.02 5 11.27 30 10.2 2.62 4 6.8 0.31 7 116.4 14.19 6 11.39 25 9.3 2.66 4 8.1 0.31 8 119.4 10.12 7 11.40 27 10.0 2.66 7 8.3 0.30 5 85.4 7.27 8 11.49 27 9.9 2.67 5 7.5 0.30 9 123.6 8.72 9 11.55 30 11.2 2.62 2 8.4 0.24 8 102.6 12.19 10 11.56 29 9.6 2.61 6 8.9 0.29 8 99.7 10.24 11 11.60 34 10.1 2.61 5 9.0 0.43 8 118.2 10.60 12 11.76 25 9.3 2.63 7 9.9 0.26 9 118.4 11.20 13 11.78 28 10.1 2.62 4 7.6 0.41 10 142.1 12.44 14 11.80 30 10.1 2.64 5 8.3 0.46 12 140.3 9.46 15 11.84 34 10.3 2.61 5 8.0 0.31 11 125.0 12.70 16 11.86 29 10.2 2.64 4 8.7 0.31 7 121.9 11.01 17 11.99 29 9.8 2.62 5 8.9 0.40 10 132.9 11.83 18 12.03 28 10.4 2.53 4 8.8 0.35 9 146.2 16.84 19 12.10 33 11.0 2.66 5 8.7 0.32 11 122.6 11.61 20 12.13 30 10.6 2.61 5 9.1 0.42 9 115.3 11.12 Ave 11.55 29 9.9 2.63 5 8.2 0.33 8 116.4 11.45 +/- 0.43 3 0.6 0.03 1 0.8 0.06 2 16.3 1.99 Min 10.53 22 8.6 2.53 2 6.8 0.24 5 85.4 7.27 Max 12.13 34 11.2 2.67 7 9.9 0.46 12 146.2 16.84 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 PHE 70 - HG3 ARG+ 71 4.99 9 0.08 0.27 * + +++ +++ + # peak 247 # SUP 3.96 Upper HN PHE 60 - HB ILE 61 5.37 10 0.10 0.29 + + ++ * +++++ # peak 325 # SUP 5.07 HG3 PRO 46 - HN PHE 60 # SUP 1.00 Upper HN LEU 54 - HG3 ARG+ 71 4.79 19 0.24 0.42 +++++*+ ++++++++++++ # peak 393 # SUP 1.36 Upper HG3 ARG+ 71 - HN LYS+ 73 5.39 8 0.08 0.28 + +++ *+ + + # peak 407 # SUP 2.13 Upper HB3 TYR 59 - HN ILE 61 5.39 19 0.19 0.31 ++*+++++++++ +++++++ # peak 461 # SUP 4.25 Upper QD2 LEU 54 - HN ALA 57 5.44 15 0.20 0.37 ++++*++ + ++ + ++ ++ # peak 476 # SUP 0.99 Upper HN HIS 75 - HB3 LYS+ 76 4.09 12 0.12 0.23 *+ ++ +++ +++ + + # peak 519 # SUP 5.45 HN HIS 75 - HB3 LYS+ 77 # SUP 2.36 Upper HG2 LYS+ 77 - HN LEU 79 4.35 17 0.16 0.29 +*+++++++ +++ + ++++ # peak 578 # SUP 3.05 Upper HB3 SER 72 - HN LYS+ 76 5.50 13 0.15 0.36 ++++ ++ +++ +++ * # peak 616 # SUP 0.63 HA ARG+ 71 - HN LYS+ 76 # SUP 0.86 Upper HB3 ASP- 62 - HN SER 63 4.06 6 0.08 0.24 ++ + ++ * # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.67 Upper HN LEU 66 - HA LYS+ 67 4.67 20 0.31 0.38 +++++++++++++++++*++ # peak 716 # SUP 6.40 Upper HN LEU 66 - HG2 LYS+ 67 5.50 8 0.09 0.26 ++ + ++++* # peak 725 # SUP 4.81 Upper HN ARG+ 52 - HG LEU 66 4.72 7 0.12 0.47 + + + ++ * + # peak 737 # SUP 2.00 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.21 18 0.16 0.29 ++++* +++++++++++++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 5.27 19 0.29 0.51 ++++++++++++++*++++ # peak 746 # SUP 0.75 Upper HN CYS 53 - HG2 ARG+ 78 4.78 17 0.21 0.38 +++++++ + +*+++++ ++ # peak 755 # SUP 2.24 HN CYS 53 - QB ALA 55 # SUP 1.41 Upper QG2 THR 64 - HA THR 68 3.53 9 0.08 0.19 ++ ++ + + + *+ # peak 19 # SUP 1.22 QG2 THR 64 - HA LYS+ 67 # SUP 1.04 HB3 SER 63 - QG2 THR 64 # SUP 0.84 Upper HA LYS+ 80 - HE3 LYS+ 80 4.19 7 0.09 0.50 ++ ++ + * + # peak 216 # SUP 5.07 Upper HA LYS+ 80 - HD3 LYS+ 80 4.06 10 0.12 0.56 + + * ++ +++++ # peak 218 # SUP 5.14 Upper HA GLU- 40 - HG3 ARG+ 78 3.34 12 0.13 0.33 + + ++ * +++ ++++ # peak 277 # SUP 3.15 Upper HB2 LEU 54 - HD3 ARG+ 71 2.57 6 0.11 0.30 + * ++ + + # peak 477 # SUP 1.87 HB3 LEU 54 - HD3 ARG+ 71 # SUP 1.85 Upper HB2 PHE 60 - HB3 ASN 65 4.42 14 0.15 0.31 + + + +++++ ++ ++*+ # peak 553 # SUP 2.05 Upper HB3 SER 72 - HB3 LYS+ 73 2.75 20 0.56 0.70 +++++++++++++++++++* # peak 638 # SUP 2.93 HA ARG+ 71 - HB3 LYS+ 73 # SUP 1.04 HA SER 72 - HB3 LYS+ 73 # SUP 3.91 Upper HA GLU- 40 - HD3 LYS+ 80 3.50 8 0.08 0.18 + + + +* +++ # peak 727 # SUP 1.99 Upper QG2 THR 64 - HA THR 68 3.79 6 0.08 0.36 + + + + +* # peak 857 # SUP 1.22 Upper HA LEU 66 - HB3 LYS+ 67 2.91 20 2.63 2.67 +++++++*++++++++++++ # peak 944 # SUP 5.81 Upper HA ARG+ 52 - HG2 ARG+ 78 4.96 18 0.24 0.53 +++++++++++++ +++ +* # peak 1210 # SUP 2.15 Upper HG LEU 45 - QD2 LEU 50 5.18 9 0.12 0.57 + ++* +++++ # peak 1260 # SUP 3.75 Upper HA PHE 70 - HG3 ARG+ 71 5.50 10 0.12 0.30 +++ +++ ++ +* # peak 1504 # SUP 4.13 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 7 0.08 0.54 + + + ++ * + # peak 1767 # SUP 2.45 HG LEU 50 - HB2 TYR 59 # SUP 0.82 Upper QE PHE 60 - HG LEU 66 5.34 6 0.08 0.28 + ++ + + * # peak 157 # SUP 2.10 QE PHE 60 - QD1 ILE 61 # SUP 3.62 Upper HA LYS+ 67 - QE PHE 70 4.04 7 0.12 0.46 + * ++ +++ # peak 170 # SUP 5.06 Upper QD TYR 59 - HZ PHE 70 5.50 12 0.17 0.47 ++++++ + ++ + + * # peak 175 # SUP 0.98 Angle PSI PHE 60 142.00 176.00 19 8.20 14.19 ++++*+++++ +++++++++ Angle PSI THR 64 309.00 329.00 19 9.38 13.02 +++*+++++++++++++ ++ Angle PHI ASN 65 287.00 307.00 9 4.99 9.37 ++ + ++ +++ * Angle PSI PHE 70 329.00 5.00 10 5.84 11.12 ++++++ +++ * Angle PSI HIS 75 304.00 324.00 7 4.07 8.96 + + + * + + + Angle PHI LYS+ 76 285.00 305.00 15 6.73 12.19 ++++++++* ++ + +++ Angle PSI ARG+ 78 312.00 332.00 7 4.14 8.76 + + +++ * + Angle PSI LEU 79 310.00 330.00 20 7.36 12.70 ++++++++++++++*+++++ Angle PHI LYS+ 80 286.00 306.00 18 6.75 12.09 + + ++++++++++*+++++ 33 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.10 +/- 0.31 A (0.69..1.68 A) Average heavy atom RMSD to mean : 1.66 +/- 0.30 A (1.30..2.37 A)