Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.57 26 7.1 0.42 1 4.5 0.22 2 57.1 6.69 2 2.90 28 7.7 0.40 2 4.8 0.23 4 67.9 7.06 3 3.06 32 8.1 0.47 2 6.0 0.25 2 53.8 5.58 4 3.26 34 8.4 0.62 2 5.5 0.23 4 55.4 7.80 5 3.50 25 8.5 0.61 2 4.8 0.29 2 62.2 11.30 6 3.53 24 6.9 0.72 0 5.4 0.20 4 71.8 14.39 7 3.53 23 7.1 0.61 1 5.8 0.46 3 66.6 14.54 8 3.69 30 7.5 0.52 3 5.3 0.45 3 56.9 10.74 9 3.73 26 6.8 0.76 3 5.5 0.26 6 83.0 13.38 10 3.78 29 8.6 0.56 2 5.5 0.27 2 61.1 14.05 11 3.85 26 6.5 0.61 3 6.2 0.27 7 92.8 10.52 12 3.93 32 8.9 0.58 3 5.7 0.29 3 77.4 11.07 13 3.96 29 7.5 0.59 1 6.3 0.49 1 62.4 16.23 14 3.98 25 7.1 0.70 2 6.3 0.36 5 81.6 11.21 15 4.35 29 7.8 1.00 4 6.2 0.31 4 74.2 9.98 16 4.43 31 8.7 0.79 2 6.2 0.23 6 78.8 11.86 17 4.59 26 7.9 0.66 5 7.0 0.37 4 77.8 12.40 18 4.65 22 7.1 0.84 3 7.3 0.53 4 62.2 9.81 19 4.68 32 9.9 0.63 2 6.7 0.30 4 71.9 9.57 20 4.73 33 9.7 0.58 4 6.8 0.22 5 62.1 10.36 Ave 3.83 28 7.9 0.63 2 5.9 0.31 4 68.9 10.93 +/- 0.60 3 0.9 0.14 1 0.7 0.10 2 10.4 2.72 Min 2.57 22 6.5 0.40 0 4.5 0.20 1 53.8 5.58 Max 4.73 34 9.9 1.00 5 7.3 0.53 7 92.8 16.23 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 PHE 60 - HN ASN 65 5.50 6 0.12 0.61 * + ++ + + # peak 324 # SUP 3.25 Upper HN ASN 65 - QG2 THR 68 4.68 7 0.08 0.21 ++ *+ + + + # peak 421 # SUP 2.13 Upper HN ILE 61 - HG13 ILE 61 4.61 7 0.07 0.23 + + + * + ++ # peak 456 # SUP 7.86 Upper HB3 TYR 59 - HN ILE 61 5.10 18 0.25 0.42 ++++++ +++++++++++* # peak 461 # SUP 3.62 Upper QD1 LEU 66 - HN HIS 69 3.39 19 0.48 0.79 +++++++++++++++*+ ++ # peak 494 # SUP 3.71 Upper HN HIS 75 - HB3 LYS+ 76 4.10 20 0.19 0.34 +*++++++++++++++++++ # peak 519 # SUP 3.51 Upper HG3 ARG+ 78 - HN LEU 79 4.74 7 0.07 0.31 *+ + + + + + # peak 582 # SUP 5.54 Upper HB2 SER 72 - HN LYS+ 76 5.50 8 0.09 0.25 +*+ + + + + + # peak 619 # SUP 2.74 Upper QG2 ILE 61 - HN LEU 66 4.49 7 0.13 0.47 * + + + + + + # peak 713 # SUP 1.82 Upper HN LEU 66 - HA LYS+ 67 4.56 20 0.34 0.52 +++++++*++++++++++++ # peak 716 # SUP 6.33 Upper HN LEU 66 - QD1 LEU 66 3.23 7 0.12 0.84 + ++ + + * + # peak 722 # SUP 6.83 Upper HN ARG+ 52 - HG LEU 66 4.63 12 0.16 0.54 +++ +++ + +++ *+ # peak 737 # SUP 2.00 Upper HN CYS 53 - QB ALA 55 4.72 19 0.24 0.49 ++++++++ +++++++++*+ # peak 755 # SUP 1.39 Upper HN CYS 53 - QD PHE 60 5.08 9 0.09 0.29 ++ + + *+ + ++ # peak 763 # SUP 0.75 Upper HB3 PHE 60 - HN ASP- 62 4.90 12 0.18 0.42 +++++* ++++ + + # peak 879 # SUP 5.00 Upper HE ARG+ 58 - HB2 PHE 60 4.93 11 0.14 0.29 ++ *+ ++++ + + + # peak 1172 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 3.74 17 0.18 0.62 +++*++++++++ ++++ + # peak 638 # SUP 2.21 Upper HA LEU 66 - HB3 LYS+ 67 5.32 16 0.16 0.25 +++++ ++ +++*++ ++ + # peak 944 # SUP 5.55 Upper QD2 LEU 66 - HB3 LYS+ 67 5.34 11 0.18 0.58 +++++ ++ ++ +* # peak 1167 # SUP 4.99 Upper HG LEU 45 - HB3 LEU 50 3.84 10 0.11 0.34 ++ +++ +++ +* # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.44 20 0.29 0.34 ++++++++*+++++++++++ # peak 1405 # SUP 5.19 Upper HA SER 72 - HB3 SER 72 2.89 14 0.11 0.16 +*++ +++ ++ +++ ++ # peak 1431 # SUP 2.01 Upper HA PHE 70 - QE PHE 70 4.26 7 0.09 0.27 ++ + + +* + # peak 1512 # SUP 4.56 Upper HB2 PHE 60 - HG12 ILE 61 4.18 9 0.10 0.46 + + * +++++ + # peak 1581 # SUP 6.12 Upper HB2 PHE 41 - HN LEU 50 4.79 11 0.11 0.32 ++++ + * ++++ + # peak 1616 # SUP 3.13 Upper QD1 LEU 66 - HA LYS+ 67 5.50 10 0.12 0.33 ++++ ++ + ++ * # peak 1648 # SUP 5.53 Upper HD2 ARG+ 58 - HB2 TYR 59 3.79 6 0.07 0.43 + ++++* # peak 1772 # SUP 4.50 Upper HD2 ARG+ 58 - HB3 TYR 59 4.01 9 0.10 0.32 + *+ + ++++ + # peak 1773 # SUP 5.07 Upper QD TYR 59 - HB3 ASP- 62 4.12 14 0.31 0.63 +++ ++++++ + + +*+ # peak 88 # SUP 0.75 Upper QD1 LEU 45 - QD TYR 59 5.18 12 0.11 0.23 + *+ + ++ ++++ ++ # peak 93 # SUP 2.31 Upper HB3 TYR 59 - QD PHE 60 4.46 19 0.24 0.42 ++++ +++++++++++*+++ # peak 109 # SUP 5.96 Upper QD PHE 60 - QG2 ILE 61 5.19 9 0.11 0.33 ++ ++* + + + + # peak 112 # SUP 5.05 Upper QE PHE 60 - HN LEU 66 4.87 10 0.11 0.35 ++++ * + + + ++ # peak 148 # SUP 2.11 Upper HN LEU 66 - QE PHE 70 4.76 13 0.23 1.00 ++ ++ ++++*+++ + # peak 166 # SUP 3.01 Upper QD TYR 59 - HZ PHE 70 5.50 10 0.14 0.45 +++ + + + ++ +* # peak 175 # SUP 0.90 Angle PSI PHE 60 142.00 176.00 18 9.36 16.23 + +++++++++*+++++++ Angle PHI LEU 66 285.00 305.00 6 3.62 10.52 + *+ ++ + Angle PSI LEU 66 307.00 327.00 13 5.71 14.39 ++++ *+++ + + + ++ Angle PHI LYS+ 67 285.00 305.00 14 5.63 10.36 ++++ ++ +++ + + ++* 35 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.24 +/- 0.23 A (0.82..1.63 A) Average heavy atom RMSD to mean : 1.76 +/- 0.21 A (1.38..2.21 A)