Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.55 23 7.5 1.29 4 3.7 0.32 4 59.1 9.14 2 4.70 21 7.2 1.29 1 3.1 0.37 5 77.5 10.03 3 4.94 19 7.4 1.31 3 4.6 0.30 5 55.0 7.07 4 4.97 17 7.4 1.35 1 3.8 0.32 6 88.7 8.48 5 5.02 24 8.0 1.32 3 4.0 0.30 5 69.8 11.33 6 5.04 23 8.0 1.28 3 4.6 0.29 5 69.6 8.95 7 5.07 24 7.5 1.28 3 4.2 0.37 6 74.2 9.69 8 5.18 22 7.6 1.32 2 4.6 0.31 3 71.5 9.60 9 5.22 26 8.1 1.27 2 4.5 0.31 5 69.1 9.41 10 5.23 19 7.5 1.32 2 3.5 0.33 4 64.6 7.48 11 5.31 22 8.2 1.32 2 4.1 0.35 4 66.9 8.58 12 5.36 14 6.7 1.32 3 4.3 0.43 3 60.6 8.10 13 5.40 22 8.0 1.35 2 4.5 0.36 1 60.7 8.90 14 5.42 21 7.9 1.27 2 4.4 0.36 5 71.7 9.03 15 5.47 21 8.5 1.30 2 4.0 0.34 5 59.8 8.89 16 5.54 30 9.1 1.34 3 5.5 0.26 7 77.4 8.21 17 5.65 23 8.2 1.30 1 5.5 0.39 8 84.8 9.38 18 5.67 19 7.7 1.33 4 5.9 0.36 5 90.4 9.93 19 5.72 29 9.4 1.33 1 5.8 0.33 4 85.6 10.03 20 5.78 21 8.3 1.31 1 4.8 0.37 3 62.1 12.31 Ave 5.26 22 7.9 1.31 2 4.5 0.34 5 71.0 9.23 +/- 0.33 4 0.6 0.02 1 0.7 0.04 1 10.2 1.17 Min 4.55 14 6.7 1.27 1 3.1 0.26 1 55.0 7.07 Max 5.78 30 9.4 1.35 4 5.9 0.43 8 90.4 12.31 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 QG2 THR 68 - HN PHE 70 4.53 7 0.15 0.44 +++ + + + * # peak 242 # SUP 2.46 Upper HN ASN 65 - QG2 THR 68 4.69 13 0.16 0.45 ++ ++ +++*+++ ++ # peak 421 # SUP 2.13 Upper HN ASP- 62 - HN ASN 65 5.31 6 0.07 0.32 + + + ++ * # peak 422 # SUP 1.86 Upper HB3 TYR 59 - HN ILE 61 5.10 16 0.19 0.84 +++++++++++ +++ +* # peak 461 # SUP 2.88 Upper QD2 LEU 54 - HN ALA 57 5.31 7 0.08 0.28 + +* + +++ # peak 476 # SUP 0.99 Upper QD1 LEU 66 - HN HIS 69 3.39 18 0.23 0.36 +++*+++++++++ +++++ # peak 494 # SUP 2.60 Upper HN HIS 75 - HB3 LYS+ 76 4.10 10 0.10 0.15 ++* + + ++ +++ # peak 519 # SUP 3.75 Upper HN LEU 79 - HB2 LYS+ 80 4.53 12 0.13 0.38 +++ + + ++ +++ +* # peak 581 # SUP 6.14 Upper HN LEU 79 - HG2 LYS+ 80 4.34 6 0.06 0.25 + + + ++ * # peak 588 # SUP 5.19 Upper HN LEU 50 - HB3 ARG+ 52 5.50 6 0.07 0.27 + + *+++ # peak 602 # SUP 0.57 Upper HN ASP- 42 - HN LEU 50 5.50 6 0.05 0.25 + + + +* + # peak 603 # SUP 1.80 Upper HN LEU 66 - HA LYS+ 67 4.56 20 0.42 0.66 ++++++++++++*+++++++ # peak 716 # SUP 6.35 Upper HN LEU 66 - QD1 LEU 66 3.24 13 0.22 0.51 ++++ +++*+++ ++ # peak 722 # SUP 6.90 Upper HN TYR 59 - HB2 PHE 60 5.36 14 0.20 0.54 +++++++++ ++ ++* # peak 821 # SUP 2.95 Upper HA PRO 46 - HN GLY 49 5.50 7 0.09 0.25 + + ++ + +* # peak 871 # SUP 2.08 Upper HB2 PHE 60 - HN ASP- 62 4.39 18 0.30 0.46 +++++++++*+++++++ + # peak 875 # SUP 5.60 Upper HA LEU 66 - HB3 LYS+ 67 4.16 20 1.31 1.35 +++*++++++++++++++++ # peak 944 # SUP 5.80 Upper QD2 LEU 66 - HB3 LYS+ 67 5.50 10 0.11 0.37 ++ +*+ + + + ++ # peak 1167 # SUP 5.19 Upper HG LEU 45 - HB3 LEU 50 4.04 8 0.10 0.45 + + +*+ + + + # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.67 9 0.09 0.19 *+ +++ +++ + # peak 1405 # SUP 5.17 Upper HB2 PHE 41 - HN LEU 50 5.04 6 0.06 0.13 + + + + * + # peak 1616 # SUP 3.31 Upper HB3 PRO 46 - HB3 TYR 59 5.50 6 0.06 0.24 + + *+ ++ # peak 1770 # SUP 1.95 Upper HD2 ARG+ 58 - HB2 TYR 59 3.99 15 0.19 0.52 +++ + +++ * ++++ +++ # peak 1772 # SUP 3.99 Upper HD2 ARG+ 58 - HB3 TYR 59 4.22 19 0.32 0.64 +++++++++*++++++ +++ # peak 1773 # SUP 4.66 Upper HB3 TYR 59 - HB2 PHE 60 3.94 20 0.85 0.99 ++++++++++++++*+++++ # peak 1776 # SUP 4.78 Angle PSI TYR 59 122.00 168.00 12 5.73 10.03 ++++++ + + + + *+ Angle PHI PHE 60 220.00 256.00 7 3.82 8.89 + + + *+++ Angle PSI PHE 60 142.00 176.00 19 8.50 12.31 ++++++++++++++++++* Angle PSI ASN 65 309.00 335.00 8 3.45 9.60 * + +++++ + Angle PSI LEU 66 307.00 327.00 12 4.84 9.03 ++ ++ + ++ *+++ + Angle PHI LYS+ 67 285.00 305.00 6 3.37 7.09 + + +++ * Angle PSI HIS 69 311.00 331.00 6 3.36 6.90 +++ * + + 25 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.47 +/- 1.44 A (1.48..6.36 A) Average heavy atom RMSD to mean : 3.08 +/- 1.45 A (2.03..6.92 A)