Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.39 19 6.5 0.67 0 2.9 0.18 1 40.7 5.70 2 2.68 20 5.8 0.72 2 3.0 0.22 2 45.1 9.77 3 2.84 22 6.9 0.73 1 3.2 0.21 2 57.5 8.04 4 2.96 18 5.9 0.67 1 3.3 0.21 3 54.8 7.17 5 3.09 19 6.8 0.69 1 3.2 0.21 3 50.7 8.79 6 3.12 19 6.4 0.72 1 3.9 0.20 2 53.7 8.84 7 3.16 23 6.6 0.73 2 3.5 0.25 2 49.3 12.10 8 3.17 22 6.5 0.71 2 3.8 0.24 4 66.9 8.30 9 3.20 17 6.6 0.68 0 2.7 0.19 3 51.9 8.09 10 3.28 31 8.4 0.72 2 3.5 0.25 1 39.9 5.99 11 3.28 18 6.8 0.69 2 3.1 0.34 2 42.5 6.43 12 3.41 20 7.1 0.71 2 3.5 0.29 4 46.7 6.65 13 3.63 19 7.4 0.78 1 3.2 0.21 3 51.8 6.83 14 3.65 23 7.7 0.76 0 3.8 0.20 5 56.1 8.79 15 3.66 21 7.2 0.80 3 4.5 0.24 2 65.4 9.50 16 3.67 21 7.8 0.76 0 3.7 0.19 4 52.9 8.29 17 3.67 31 9.0 0.69 0 4.6 0.19 2 75.8 5.65 18 3.68 21 7.0 0.72 2 4.3 0.31 4 71.1 9.69 19 3.75 25 8.2 0.72 2 4.0 0.22 3 63.4 7.24 20 3.78 18 6.7 0.82 2 3.8 0.28 3 67.9 9.12 Ave 3.30 21 7.1 0.72 1 3.6 0.23 3 55.2 8.05 +/- 0.38 4 0.8 0.04 1 0.5 0.04 1 10.0 1.58 Min 2.39 17 5.8 0.67 0 2.7 0.18 1 39.9 5.65 Max 3.78 31 9.0 0.82 3 4.6 0.34 5 75.8 12.10 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 4.55 7 0.14 0.44 + + + +*++ # peak 242 # SUP 2.47 Upper HN PHE 70 - HG3 ARG+ 71 4.97 12 0.12 0.23 ++ ++ ++ *+++ ++ # peak 247 # SUP 3.51 Upper HN LEU 54 - HG3 ARG+ 71 4.81 13 0.16 0.39 +++ ++ ++ +++* ++ # peak 393 # SUP 1.76 Upper HN ASN 65 - QG2 THR 68 4.70 11 0.13 0.38 + ++ ++ ++*++ + # peak 421 # SUP 0.75 Upper HB3 TYR 59 - HN ILE 61 5.12 13 0.15 0.31 + +++ +++* + ++ ++ # peak 461 # SUP 2.87 Upper QD1 LEU 66 - HN HIS 69 3.40 17 0.25 0.43 +++++++ +++*+ +++++ # peak 494 # SUP 2.62 Upper HN HIS 75 - HB3 LYS+ 76 4.11 18 0.19 0.54 +++++++++++++++ *++ # peak 519 # SUP 3.73 Upper HB3 ASP- 62 - HN SER 63 4.05 6 0.07 0.22 ++ * + ++ # peak 679 # SUP 2.60 Upper HN LEU 66 - HA LYS+ 67 4.57 20 0.51 0.70 +++++++++++++*++++++ # peak 716 # SUP 6.35 Upper HN LEU 66 - QD1 LEU 66 3.24 16 0.24 0.57 + +++++++ *++++ +++ # peak 722 # SUP 6.90 Upper HG LEU 54 - HN ALA 55 5.20 6 0.07 0.35 *+ ++ + + # peak 799 # SUP 4.62 Upper HN TYR 59 - HB2 PHE 60 5.37 11 0.14 0.45 + ++* ++ ++ + + + # peak 821 # SUP 3.64 Upper HB2 PHE 60 - HN ASP- 62 4.40 19 0.28 0.47 ++++ +++++++*+++++++ # peak 875 # SUP 5.61 Upper HB2 PHE 60 - HB3 ASN 65 2.87 6 0.07 0.26 + +++ * + # peak 553 # SUP 2.12 Upper QD2 LEU 66 - HB3 LYS+ 67 5.50 8 0.11 0.34 + ++ ++ ++* # peak 1167 # SUP 4.13 Upper HG LEU 45 - HB3 LEU 50 4.01 6 0.08 0.30 + ++ *+ + # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.63 9 0.13 0.22 + ++++ + * + + # peak 1405 # SUP 5.19 Upper HA PHE 60 - HB ILE 61 4.33 20 0.72 0.80 ++++++++++++++*+++++ # peak 1577 # SUP 3.39 Upper HG12 ILE 61 - HA ASP- 62 5.50 20 0.35 0.60 ++++++++*+++++++++++ # peak 1583 # SUP 3.82 Upper HB2 PHE 60 - HG13 ILE 61 4.84 7 0.07 0.21 +++ + + * + # peak 1587 # SUP 5.21 Upper HD2 ARG+ 58 - HB2 TYR 59 3.96 15 0.17 0.42 +++++ +++*+ ++ ++ + # peak 1772 # SUP 4.66 Upper HD2 ARG+ 58 - HB3 TYR 59 4.19 20 0.34 0.54 ++++++++++*+++++++++ # peak 1773 # SUP 4.67 Upper HB3 TYR 59 - HB2 PHE 60 4.39 20 0.59 0.82 +++++++++++++++++++* # peak 1776 # SUP 4.99 Angle PHI PHE 60 220.00 256.00 13 5.37 9.12 + ++ +++ ++++++ * Angle PSI PHE 60 142.00 176.00 16 7.15 12.10 +++++*++ +++++ +++ Angle PSI ASN 65 309.00 335.00 7 4.12 8.30 + *+ + + + + Angle PSI HIS 69 311.00 331.00 6 3.67 7.24 + + ++*+ 23 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.67 +/- 0.51 A (1.12..3.08 A) Average heavy atom RMSD to mean : 2.30 +/- 0.55 A (1.75..3.68 A)