Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.91 25 6.9 0.51 1 4.3 0.26 4 73.1 10.26 2 2.94 25 7.6 0.48 1 4.1 0.28 2 44.8 11.43 3 3.13 24 7.3 0.75 1 3.7 0.21 3 63.9 10.34 4 3.68 23 7.6 0.67 2 4.2 0.24 2 70.1 12.73 5 3.77 27 7.6 0.64 4 5.4 0.29 4 77.9 14.48 6 3.81 23 7.7 0.82 2 4.4 0.30 2 48.5 8.36 7 3.96 30 7.0 0.70 3 5.8 0.40 4 61.5 17.27 8 4.02 26 8.4 0.76 3 5.5 0.29 1 50.3 5.06 9 4.02 29 8.4 0.68 1 4.7 0.28 3 74.0 12.04 10 4.05 27 8.4 0.59 3 5.7 0.31 3 85.7 17.94 11 4.07 30 8.9 0.62 2 5.2 0.23 4 68.8 9.16 12 4.33 27 8.4 0.66 6 6.5 0.25 2 66.1 7.17 13 4.34 32 9.1 0.68 4 6.2 0.25 2 66.2 8.30 14 4.39 28 8.8 0.57 3 5.7 0.36 2 87.6 12.25 15 4.49 28 8.0 0.71 2 5.4 0.42 3 85.8 17.10 16 4.49 22 7.1 0.76 6 5.3 0.35 3 78.3 19.59 17 4.50 29 8.8 0.71 4 6.1 0.33 3 56.9 11.99 18 4.51 28 9.6 0.59 3 5.8 0.28 5 85.8 11.75 19 4.57 36 9.3 0.61 2 7.1 0.29 5 80.5 14.49 20 4.59 28 9.0 0.71 0 6.4 0.19 6 89.4 9.66 Ave 4.03 27 8.2 0.66 3 5.4 0.29 3 70.8 12.07 +/- 0.52 3 0.8 0.08 2 0.9 0.06 1 13.2 3.73 Min 2.91 22 6.9 0.48 0 3.7 0.19 1 44.8 5.06 Max 4.59 36 9.6 0.82 6 7.1 0.42 6 89.4 19.59 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 4.52 12 0.14 0.33 *+++++++ ++ ++ # peak 242 # SUP 2.44 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 70 - HG3 ARG+ 71 3.45 20 0.55 0.71 ++++++++++++++++*+++ # peak 247 # SUP 3.51 Upper HN LEU 54 - HG3 ARG+ 71 4.79 16 0.21 0.52 + ++ +++++ ++*+++++ # peak 393 # SUP 2.90 Upper HN ASN 65 - QG2 THR 68 4.68 8 0.13 0.66 + * + +++++ # peak 421 # SUP 1.84 Upper HB3 TYR 59 - HN ILE 61 5.09 20 0.37 0.55 ++++++++++*+++++++++ # peak 461 # SUP 2.96 Upper QD2 LEU 54 - HN ALA 57 5.30 7 0.07 0.23 ++ * + + + + # peak 476 # SUP 0.98 Upper HB3 LYS+ 67 - HN HIS 69 5.35 7 0.07 0.20 + + + +*+ + # peak 492 # SUP 5.89 Upper HN LEU 66 - HN HIS 69 5.50 6 0.06 0.23 + + +++ * # peak 493 # SUP 4.10 Upper QD1 LEU 66 - HN HIS 69 3.38 16 0.24 0.61 + ++ ++++++++++++* # peak 494 # SUP 2.58 Upper HN HIS 75 - HB3 LYS+ 76 4.09 15 0.17 0.34 +++++++++* ++ + + + # peak 519 # SUP 5.87 HN HIS 75 - HB3 LYS+ 77 # SUP 4.28 Upper HB3 ASN 65 - HN LYS+ 67 5.48 6 0.08 0.33 + + + ++* # peak 569 # SUP 2.76 Upper HG3 ARG+ 71 - HN SER 72 4.72 10 0.10 0.28 +++ * +++ + ++ # peak 626 # SUP 4.42 Upper HB3 ASP- 62 - HN SER 63 4.03 6 0.08 0.36 + + + + *+ # peak 679 # SUP 3.06 Upper HN LEU 66 - HA LYS+ 67 4.55 20 0.48 0.76 +++++++++++++++*++++ # peak 716 # SUP 6.51 Upper HN LEU 66 - QD1 LEU 66 3.23 13 0.32 0.82 +++++*+ + + ++++ # peak 722 # SUP 6.88 Upper HG LEU 54 - HN ALA 55 5.17 6 0.05 0.18 + * + + + + # peak 799 # SUP 5.64 Upper QD2 LEU 45 - HN GLY 49 3.22 8 0.13 0.33 + + + + +++ * # peak 868 # SUP 1.72 Upper HA PRO 46 - HN GLY 49 5.50 9 0.11 0.35 + + + ++ +* + + # peak 871 # SUP 2.07 Upper HB THR 64 - HD22 ASN 65 5.50 8 0.11 0.40 * ++ + ++ ++ # peak 1054 # SUP 3.23 HD22 ASN 65 - HB THR 68 # SUP 1.04 Upper HD22 ASN 65 - QG2 THR 68 5.50 8 0.14 0.57 + + +* + + ++ # peak 1058 # SUP 1.58 Upper HE ARG+ 58 - HN ASP- 62 5.49 16 0.19 0.43 +++++ +++ ++++ +* ++ # peak 1334 # SUP 1.32 Upper HB2 PHE 60 - HB3 ASN 65 2.67 12 0.16 0.37 + +++ ++ ++*+++ # peak 553 # SUP 4.80 Upper QD2 LEU 66 - HB3 LYS+ 67 5.20 13 0.17 0.54 + + +++++++++* + # peak 1167 # SUP 4.01 Upper HG LEU 45 - HB3 LEU 50 3.74 12 0.14 0.36 +++++ ++++ ++* # peak 1256 # SUP 3.75 Upper HA LEU 54 - HG3 ARG+ 71 3.79 15 0.20 0.41 +* ++++++ +++ ++ ++ # peak 1349 # SUP 3.31 Upper HA LEU 79 - HA LYS+ 80 4.32 20 0.31 0.36 +++++++++++*++++++++ # peak 1405 # SUP 5.40 HA LEU 79 - HA GLN 81 # SUP 2.08 Upper HA PHE 60 - HB ILE 61 5.50 7 0.07 0.17 + + + + + + * # peak 1577 # SUP 4.29 HA TYR 59 - HB ILE 61 # SUP 2.46 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.98 7 0.10 0.32 + ++ * + + + # peak 1731 # SUP 3.61 Upper HD2 ARG+ 58 - HB2 TYR 59 3.69 13 0.26 0.76 + + ++*+ +++ + +++ # peak 1772 # SUP 4.83 HB2 TYR 59 - HB2 PHE 60 # SUP 4.15 Upper HD2 ARG+ 58 - HB3 TYR 59 3.90 18 0.26 0.48 ++++++ *+ ++++++++++ # peak 1773 # SUP 5.26 HB3 TYR 59 - HB2 PHE 60 # SUP 5.69 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.92 Angle PSI PHE 60 142.00 176.00 19 12.03 19.59 +++++++ +++++++*++++ Angle PSI THR 68 309.00 329.00 6 3.30 7.17 + *+ ++ + Angle PSI HIS 69 311.00 331.00 13 5.92 11.14 +++ ++++ ++ *+ ++ 30 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.67 +/- 0.93 A (0.95..5.38 A) Average heavy atom RMSD to mean : 2.31 +/- 0.93 A (1.65..5.97 A)