Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.93 19 5.4 0.41 1 3.6 0.26 2 52.1 11.34 2 1.94 16 5.0 0.75 0 2.8 0.15 3 46.6 8.91 3 1.96 13 4.5 0.52 1 2.7 0.28 2 53.0 9.40 4 2.15 17 5.1 0.71 1 3.5 0.34 1 36.9 10.53 5 2.15 20 5.2 0.40 1 4.0 0.21 2 60.5 12.53 6 2.21 18 5.8 0.57 1 3.2 0.22 1 72.2 8.37 7 2.27 20 6.0 0.44 1 4.1 0.26 2 53.2 9.88 8 2.43 26 6.4 0.42 1 3.6 0.31 4 68.9 10.22 9 2.47 25 6.7 0.46 1 3.8 0.27 2 49.2 8.32 10 2.49 18 5.6 0.51 2 4.7 0.24 3 59.0 10.48 11 2.54 20 5.5 0.42 3 4.6 0.28 2 66.7 12.79 12 2.55 24 6.5 0.47 2 4.3 0.24 1 53.6 9.82 13 2.77 26 6.6 0.46 2 4.6 0.26 2 61.9 13.36 14 2.82 18 5.6 0.87 1 4.0 0.25 2 45.8 10.32 15 2.86 15 4.7 0.64 2 3.3 0.39 3 54.7 14.93 16 2.50 17 5.9 0.52 1 4.5 0.23 2 60.0 7.86 17 2.93 21 6.4 0.70 3 4.6 0.27 1 34.2 10.17 18 2.97 24 6.6 0.41 2 5.7 0.29 3 61.4 13.77 19 2.98 24 6.2 0.48 1 5.2 0.28 4 84.7 11.35 20 3.03 34 7.7 0.56 1 5.0 0.26 2 51.8 11.80 Ave 2.50 21 5.9 0.54 1 4.1 0.26 2 56.3 10.81 +/- 0.36 5 0.8 0.13 1 0.8 0.05 1 11.4 1.87 Min 1.93 13 4.5 0.40 0 2.7 0.15 1 34.2 7.86 Max 3.03 34 7.7 0.87 3 5.7 0.39 4 84.7 14.93 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 4.49 13 0.20 0.38 + + ++ ++ +*+++ ++ # peak 242 # SUP 2.42 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN ASN 65 - QG2 THR 68 4.65 7 0.07 0.25 + + + ++ +* # peak 421 # SUP 1.87 Upper HN ASP- 62 - HN ASN 65 5.26 8 0.09 0.41 + * + ++ ++ + # peak 422 # SUP 2.45 Upper HB3 TYR 59 - HN ILE 61 5.06 20 0.37 0.57 +++++*++++++++++++++ # peak 461 # SUP 3.44 Upper HB3 LYS+ 67 - HN HIS 69 5.32 7 0.07 0.24 + ++ +++ * # peak 492 # SUP 5.88 Upper QD1 LEU 66 - HN HIS 69 3.36 18 0.26 0.43 ++ +++*+++++++++++ + # peak 494 # SUP 2.62 Upper HN HIS 75 - HB3 LYS+ 76 4.07 9 0.10 0.25 +++ ++ + ++* # peak 519 # SUP 5.64 HN HIS 75 - HB3 LYS+ 77 # SUP 4.25 Upper HB3 ASP- 62 - HN SER 63 4.00 6 0.08 0.31 + + + + + * # peak 679 # SUP 2.60 Upper HN LEU 66 - HA LYS+ 67 4.52 20 0.46 0.75 +*++++++++++++++++++ # peak 716 # SUP 6.53 Upper HN LEU 66 - QD1 LEU 66 3.21 12 0.24 0.56 +++ ++ ++ + +++* # peak 722 # SUP 6.90 Upper HN TYR 59 - HB2 PHE 60 5.31 6 0.04 0.20 *+ + +++ # peak 821 # SUP 5.11 Upper HN GLY 49 - HB3 LEU 50 5.25 6 0.06 0.44 + + ++ * + # peak 865 # SUP 4.60 Upper QD2 LEU 45 - HN GLY 49 3.20 6 0.10 0.33 + + + + * + # peak 868 # SUP 1.73 Upper HA PRO 46 - HN GLY 49 5.50 6 0.06 0.18 * + +++ + # peak 871 # SUP 2.08 Upper HE ARG+ 58 - HN ASP- 62 5.45 15 0.17 0.64 ++ ++++ ++++*+ +++ # peak 1334 # SUP 1.14 Upper HA GLU- 40 - HD2 LYS+ 80 4.53 8 0.07 0.24 + ++ * ++++ # peak 279 # SUP 1.84 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.91 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.92 Upper HB2 PHE 60 - HB3 ASN 65 2.72 8 0.08 0.24 + * ++++ + + # peak 553 # SUP 4.62 Upper QD2 LEU 66 - HB3 LYS+ 67 5.30 9 0.15 0.87 + + ++ ++* + + # peak 1167 # SUP 4.38 Upper HA LEU 79 - HA LYS+ 80 4.40 20 0.25 0.27 ++++++*+++++++++++++ # peak 1405 # SUP 5.44 HA LEU 79 - HA GLN 81 # SUP 2.10 Upper HB3 LYS+ 67 - HB3 PHE 70 5.49 7 0.08 0.33 ++ + * ++ + # peak 1507 # SUP 2.34 Upper HA PHE 60 - HB ILE 61 5.50 10 0.09 0.19 +*+ + ++ ++ + + # peak 1577 # SUP 4.41 HA TYR 59 - HB ILE 61 # SUP 3.03 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.07 7 0.08 0.21 + ++* + + + # peak 1731 # SUP 3.60 Upper HD2 ARG+ 58 - HB2 TYR 59 3.76 17 0.22 0.35 ++++++++*+ + ++++ ++ # peak 1772 # SUP 4.71 HB2 TYR 59 - HB2 PHE 60 # SUP 4.24 Upper HD2 ARG+ 58 - HB3 TYR 59 3.98 13 0.16 0.31 + +++ + ++ ++*+ ++ # peak 1773 # SUP 5.16 HB3 TYR 59 - HB2 PHE 60 # SUP 5.91 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.02 Angle PSI PHE 60 142.00 176.00 20 10.81 14.93 ++++++++++++++*+++++ Angle PHI LEU 66 285.00 305.00 7 3.22 8.16 ++ + + * + + 24 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.80 +/- 1.40 A (1.07..6.09 A) Average heavy atom RMSD to mean : 2.35 +/- 1.45 A (1.62..6.86 A)