Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.87 20 5.2 0.44 3 5.3 0.40 6 73.1 7.88 2 2.87 21 6.0 0.40 3 5.8 0.32 5 60.0 8.75 3 2.92 23 5.9 0.55 2 5.8 0.32 6 69.2 11.89 4 3.00 24 5.8 0.49 2 6.1 0.28 4 66.6 10.76 5 3.23 28 7.1 0.39 2 6.0 0.27 3 70.6 10.59 6 3.25 30 7.5 0.43 2 5.9 0.32 5 64.8 7.05 7 3.43 18 5.9 0.55 5 6.6 0.30 5 69.6 9.85 8 3.44 24 7.2 0.46 6 6.3 0.26 3 72.4 8.40 9 3.49 25 5.9 0.41 4 6.8 0.35 8 76.7 10.13 10 3.51 26 7.0 0.53 4 6.6 0.31 5 48.1 6.11 11 3.52 40 8.8 0.41 2 7.0 0.25 5 71.6 8.24 12 3.63 25 7.8 0.64 3 6.4 0.27 5 67.8 7.79 13 3.66 24 7.5 0.55 4 6.7 0.27 3 73.8 14.78 14 3.69 32 7.3 0.42 1 6.5 0.32 7 87.3 11.39 15 3.78 28 7.6 0.43 4 6.5 0.32 5 68.4 11.00 16 3.79 31 7.2 0.39 4 7.6 0.32 8 82.9 11.81 17 3.87 21 7.0 0.51 4 6.8 0.32 5 67.7 9.46 18 3.89 30 8.3 0.56 3 6.8 0.31 6 69.0 7.95 19 3.90 23 7.4 0.63 3 5.9 0.43 6 70.2 6.94 20 3.98 26 6.7 0.39 5 7.4 0.38 7 86.9 10.61 Ave 3.49 26 7.0 0.48 3 6.4 0.32 5 70.8 9.57 +/- 0.35 5 0.9 0.08 1 0.6 0.05 1 8.5 2.06 Min 2.87 18 5.2 0.39 1 5.3 0.25 3 48.1 6.11 Max 3.98 40 8.8 0.64 6 7.6 0.43 8 87.3 14.78 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 ASN 65 - QG2 THR 68 4.78 7 0.07 0.22 + ++ ++ * + # peak 421 # SUP 2.13 Upper HB3 TYR 59 - HN ILE 61 5.20 18 0.20 0.33 +++++++++*+ ++++++ + # peak 461 # SUP 3.45 Upper QD1 LEU 66 - HN HIS 69 3.45 20 0.40 0.56 +++++++++++++++++*++ # peak 494 # SUP 4.26 Upper HN HIS 75 - HB3 LYS+ 76 4.18 13 0.12 0.17 +++ + ++ +++*+ + + # peak 519 # SUP 3.36 Upper HB3 LYS+ 77 - HN LEU 79 4.62 7 0.11 0.24 + + +++* + # peak 581 # SUP 2.78 Upper HB2 SER 72 - HN LYS+ 76 5.50 6 0.06 0.23 + ++ * ++ # peak 619 # SUP 2.70 Upper HN ARG+ 58 - HD2 ARG+ 58 4.89 6 0.07 0.22 + + + + +* # peak 659 # SUP 6.56 Upper QG2 ILE 61 - HN LEU 66 4.58 10 0.10 0.27 + + + + +* ++ + + # peak 713 # SUP 1.80 Upper HN LEU 66 - HA LYS+ 67 4.65 20 0.25 0.39 +++++++++++++++++*++ # peak 716 # SUP 6.34 Upper HN LEU 66 - QD1 LEU 66 3.29 6 0.07 0.32 ++ +*+ + # peak 722 # SUP 6.58 Upper HN ARG+ 52 - HG LEU 66 4.72 18 0.29 0.49 +++*++++++++++++ ++ # peak 737 # SUP 2.00 Upper HN ARG+ 52 - QD2 LEU 66 5.50 7 0.08 0.27 ++ + * ++ + # peak 749 # SUP 0.71 Upper HN CYS 53 - QB ALA 55 4.81 8 0.10 0.38 *+ ++ ++ + + # peak 755 # SUP 1.43 Upper HG LEU 54 - HN ALA 55 5.28 11 0.10 0.20 * + + ++++ ++ + + # peak 799 # SUP 4.79 Upper HB2 PHE 60 - HN ASP- 62 4.47 7 0.07 0.21 + + * ++++ # peak 875 # SUP 5.45 Upper HB THR 64 - HD22 ASN 65 5.50 7 0.08 0.24 * + ++ + ++ # peak 1054 # SUP 3.24 Upper HE ARG+ 58 - HB2 PHE 60 5.02 19 0.24 0.38 ++++++++++++ ++++*++ # peak 1172 # SUP 0.14 Upper HB3 SER 72 - HB3 LYS+ 73 3.81 10 0.09 0.17 + + + * ++ ++ + + # peak 638 # SUP 0.02 Upper HA LEU 66 - HB3 LYS+ 67 5.42 13 0.11 0.20 ++++++ + * + ++++ # peak 944 # SUP 5.47 Upper HB2 LEU 54 - HG3 ARG+ 71 3.76 18 0.25 0.41 ++ ++++*+ ++++++++++ # peak 1112 # SUP 1.98 Upper QD2 LEU 66 - HB3 LYS+ 67 5.45 11 0.15 0.43 +*+ + ++ +++++ # peak 1167 # SUP 4.99 Upper HG LEU 45 - HB3 LEU 50 3.91 13 0.18 0.39 + +++ ++++ *+++ + # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.52 20 0.23 0.32 +++++++++++++++++*++ # peak 1405 # SUP 5.19 Upper HB2 PHE 60 - HG12 ILE 61 5.50 7 0.07 0.22 + + + ++* + # peak 1581 # SUP 5.55 Upper HN ILE 61 - HG12 ILE 61 4.97 7 0.07 0.21 + +++ + *+ # peak 1586 # SUP 8.24 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 15 0.14 0.26 ++ ++++*+++ + ++++ # peak 1768 # SUP 1.70 Upper HD2 ARG+ 58 - HB3 TYR 59 4.09 15 0.25 0.55 ++++ ++ +++*++++ + # peak 1773 # SUP 5.03 Upper QD PHE 60 - HB3 ASN 65 4.26 13 0.14 0.32 +++++ + ++++ ++ * # peak 1790 # SUP 2.45 Upper HB3 TYR 59 - QD PHE 60 4.36 13 0.18 0.63 + + +++ ++ ++++*+ # peak 109 # SUP 5.86 Upper HN LEU 66 - QE PHE 70 4.67 7 0.12 0.43 + ++ * +++ # peak 166 # SUP 3.02 Upper QD TYR 59 - HZ PHE 70 5.40 12 0.12 0.24 * ++ + +++ +++ + + # peak 175 # SUP 0.75 Upper HB3 CYS 53 - HZ PHE 70 5.10 19 0.31 0.64 +++++++++++*++++ +++ # peak 180 # SUP 0.75 Upper HG LEU 50 - QE TYR 59 5.26 7 0.07 0.27 + + + ++* + # peak 223 # SUP 2.51 Angle PSI LEU 54 313.00 343.00 8 5.41 11.18 ++ + ++ * + + Angle PHI ALA 55 283.00 303.00 12 5.47 8.55 + + + ++ +* +++++ Angle PSI PHE 60 142.00 176.00 17 7.84 14.78 ++++++ ++ +*+++++++ Angle PSI THR 64 309.00 329.00 7 3.08 8.08 + *+ + ++ + Angle PHI ASN 65 287.00 307.00 7 2.54 6.94 + *+ + ++ + Angle PHI LEU 66 285.00 305.00 6 3.82 6.86 + + +*+ + Angle PSI LEU 66 307.00 327.00 11 4.34 8.17 ++ * +++ ++ + ++ Angle PHI LYS+ 67 285.00 305.00 12 5.96 11.39 ++ + +++ ++ * + ++ Angle PHI THR 68 284.00 304.00 9 4.89 9.85 ++ * ++ +++ + Angle PSI HIS 69 311.00 331.00 9 4.44 7.83 * + ++ + ++ ++ 33 violated distance constraints. 10 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.94 +/- 0.16 A (0.70..1.32 A) Average heavy atom RMSD to mean : 1.46 +/- 0.15 A (1.20..1.81 A)