Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.76 17 5.1 0.92 1 4.6 0.21 4 106.1 22.74 2 4.17 18 5.1 0.92 3 5.8 0.32 5 100.9 22.83 3 4.19 22 6.6 0.93 2 5.1 0.31 5 102.6 21.31 4 4.23 19 6.2 1.02 2 6.0 0.25 6 97.9 18.81 5 4.24 24 6.5 0.93 1 6.3 0.27 5 93.4 20.89 6 4.27 18 6.4 0.93 2 5.5 0.33 3 97.7 21.86 7 4.30 24 6.4 0.95 1 5.7 0.27 9 116.4 20.19 8 4.33 23 6.1 0.92 2 5.0 0.28 8 127.3 21.75 9 4.34 26 6.6 0.92 2 5.8 0.30 5 104.9 21.53 10 4.44 20 6.4 0.96 3 6.1 0.32 6 90.7 21.62 11 4.46 18 6.2 1.05 2 6.5 0.25 5 102.0 18.63 12 4.52 21 6.1 0.92 3 6.5 0.33 4 104.7 22.42 13 4.53 23 6.7 0.99 3 5.9 0.28 6 113.6 19.89 14 4.58 20 5.9 0.99 3 6.1 0.28 5 107.5 19.96 15 4.59 24 6.9 0.97 2 6.6 0.26 8 114.6 20.35 16 4.74 25 7.3 1.03 1 5.9 0.25 8 115.7 19.15 17 4.74 25 7.2 1.02 2 6.5 0.25 8 103.3 20.75 18 4.75 20 6.0 1.04 3 6.1 0.28 8 120.4 20.58 19 4.85 25 7.1 0.98 3 6.6 0.32 7 92.9 19.13 20 4.89 32 8.4 0.98 2 6.7 0.26 9 118.8 19.96 Ave 4.45 22 6.5 0.97 2 6.0 0.28 6 106.6 20.72 +/- 0.27 4 0.7 0.04 1 0.6 0.03 2 9.8 1.24 Min 3.76 17 5.1 0.92 1 4.6 0.21 3 90.7 18.63 Max 4.89 32 8.4 1.05 3 6.7 0.33 9 127.3 22.83 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 LEU 54 - HG3 ARG+ 71 4.87 18 0.20 0.30 ++*+++ + +++++++++++ # peak 393 # SUP 0.98 Upper HG3 ARG+ 71 - HN LYS+ 73 5.48 6 0.07 0.31 + + *+++ # peak 407 # SUP 1.60 Upper HN ASP- 62 - HN ASN 65 5.50 20 0.23 0.33 +*++++++++++++++++++ # peak 422 # SUP 1.96 Upper HB3 TYR 59 - HN ILE 61 3.99 20 0.97 1.05 ++++++++++*+++++++++ # peak 461 # SUP 3.46 Upper QD1 LEU 66 - HN HIS 69 5.50 19 0.20 0.39 +++++++++++++ ++++*+ # peak 494 # SUP 3.73 Upper HG3 ARG+ 78 - HN LYS+ 80 5.50 12 0.12 0.33 + + + +*++++ + ++ # peak 551 # SUP 2.83 Upper HG2 LYS+ 77 - HN LEU 79 4.42 16 0.16 0.26 ++++* ++++ ++++ ++ + # peak 578 # SUP 2.50 Upper HN LEU 79 - HB2 LYS+ 80 4.60 11 0.12 0.38 ++++ ++ ++ * + + # peak 581 # SUP 5.93 Upper HN LEU 66 - HA LYS+ 67 4.75 20 0.27 0.33 ++++++++++++*+++++++ # peak 716 # SUP 6.21 Upper HN LEU 66 - HG2 LYS+ 67 4.13 13 0.18 0.33 + ++ + ++ + ++*+++ # peak 725 # SUP 4.69 Upper HN ARG+ 52 - HG LEU 66 4.80 20 0.18 0.35 ++++*+++++++++++++++ # peak 737 # SUP 1.99 Upper HN ARG+ 52 - HN CYS 53 4.29 12 0.12 0.21 ++*+ + ++++++ + # peak 741 # SUP 3.61 Upper HN ARG+ 52 - QD TYR 59 5.50 11 0.12 0.30 + *+ ++++ ++ ++ # peak 748 # SUP 1.25 Upper HN CYS 53 - QB ALA 55 4.87 13 0.13 0.25 +++*+++ + ++ ++ + # peak 755 # SUP 1.43 Upper HN ASN 65 - HB3 LYS+ 67 5.50 6 0.07 0.41 ++ + + * + # peak 1512 # SUP 1.39 Upper QG2 THR 64 - HA THR 68 3.83 11 0.11 0.24 + + +++*+ +++ + # peak 19 # SUP 0.54 Upper HA LYS+ 80 - HD3 LYS+ 80 4.40 9 0.12 0.34 * ++ + +++++ # peak 218 # SUP 4.77 Upper HB3 SER 72 - HB3 LYS+ 73 2.98 20 0.33 0.47 ++++++++++++++++++*+ # peak 638 # SUP 2.89 Upper HG3 LYS+ 80 - HE3 LYS+ 80 3.27 8 0.11 0.29 + + +* +++ + # peak 869 # SUP 4.42 Upper HA LEU 66 - HB3 LYS+ 67 5.48 20 0.23 0.33 ++++++++++++++++++*+ # peak 944 # SUP 5.43 Upper HA ARG+ 52 - HG2 ARG+ 78 5.38 18 0.19 0.37 ++++ ++++++++++++*+ # peak 1210 # SUP 1.50 Upper QD1 LEU 45 - QD TYR 59 5.11 10 0.10 0.29 + + +++++* ++ # peak 93 # SUP 2.94 Upper QE PHE 60 - HG LEU 66 4.98 17 0.15 0.34 *++ +++++++++ + ++++ # peak 157 # SUP 2.00 Upper HN LEU 66 - QE PHE 70 4.70 16 0.22 0.40 + ++*++++++++++ ++ # peak 166 # SUP 3.05 Upper HB2 PHE 60 - QE PHE 70 4.21 10 0.13 0.29 ++ + +++* + ++ # peak 171 # SUP 0.75 Upper HG LEU 50 - QE TYR 59 5.30 6 0.07 0.22 + + + + * + # peak 223 # SUP 2.38 Angle PSI PHE 60 142.00 176.00 20 20.72 22.83 +*++++++++++++++++++ Angle PSI THR 64 309.00 329.00 20 9.74 12.30 +++++++++++++*++++++ Angle PHI LEU 66 285.00 305.00 12 4.58 7.91 + ++ + ++ +*++++ Angle PSI THR 68 309.00 329.00 6 3.89 5.87 * +++ + + Angle PSI HIS 75 304.00 324.00 8 4.96 9.27 + ++ +*+++ Angle PHI LYS+ 76 285.00 305.00 14 6.52 10.92 + + ++ ++++ +*++++ Angle PSI ARG+ 78 312.00 332.00 9 4.42 9.66 + ++ +* ++ + + Angle PSI LEU 79 310.00 330.00 13 6.18 10.60 + + +*++ +++ + +++ 26 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.05 +/- 0.33 A (0.65..2.11 A) Average heavy atom RMSD to mean : 1.57 +/- 0.34 A (1.16..2.80 A)