Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.76 17 5.3 0.34 1 3.7 0.23 2 58.2 9.89 2 1.91 17 5.1 0.46 0 4.2 0.18 2 55.7 9.19 3 2.00 16 5.4 0.45 0 4.7 0.16 2 45.2 10.15 4 2.32 19 4.6 0.53 1 5.1 0.28 4 82.5 10.39 5 2.34 18 5.1 0.38 1 5.1 0.21 5 65.0 11.41 6 2.46 27 6.7 0.38 0 4.9 0.20 4 72.8 9.39 7 2.53 22 5.9 0.52 2 5.5 0.23 4 47.9 8.12 8 2.53 18 6.0 0.57 1 5.5 0.22 2 59.0 7.39 9 2.54 22 6.0 0.32 1 5.8 0.24 3 66.3 6.67 10 2.84 20 5.6 0.47 2 6.4 0.25 4 84.0 10.40 11 2.88 23 6.8 0.47 2 5.8 0.27 3 83.5 11.06 12 2.92 20 5.6 0.38 4 6.6 0.33 2 57.9 8.71 13 2.93 20 6.4 0.41 3 5.7 0.29 3 72.3 8.48 14 3.03 19 5.1 0.50 7 5.8 0.34 3 68.9 9.24 15 3.14 31 6.8 0.42 2 6.5 0.23 4 82.8 10.16 16 3.22 28 7.7 0.44 3 5.8 0.26 4 65.1 8.69 17 3.22 19 5.6 0.72 1 6.0 0.21 4 74.0 9.25 18 3.23 22 6.1 0.64 1 6.2 0.20 5 71.5 10.93 19 3.24 23 5.5 0.48 1 6.8 0.33 5 80.5 12.75 20 3.28 24 6.0 0.43 1 6.1 0.39 8 95.2 11.62 Ave 2.72 21 5.9 0.47 2 5.6 0.25 4 69.4 9.69 +/- 0.46 4 0.7 0.10 2 0.8 0.06 1 12.7 1.45 Min 1.76 16 4.6 0.32 0 3.7 0.16 2 45.2 6.67 Max 3.28 31 7.7 0.72 7 6.8 0.39 8 95.2 12.75 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 GLU- 40 - HB3 LYS+ 77 4.13 9 0.09 0.21 + +++*+++ + # peak 272 # SUP 0.97 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.99 Upper HN HIS 51 - HN PHE 60 5.35 19 0.28 0.64 ++++++++++ ++++++*++ # peak 324 # SUP 1.12 HN PHE 60 - HN ASN 65 # SUP 1.24 Upper HB3 TYR 59 - HN ILE 61 5.37 19 0.26 0.42 +*+++++++ ++++++++++ # peak 461 # SUP 4.42 Upper HG2 LYS+ 77 - HN LEU 79 4.33 20 0.19 0.32 +++++++++++++*++++++ # peak 578 # SUP 3.24 Upper HB3 ASP- 62 - HN SER 63 4.05 6 0.06 0.17 + + *+ + + # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.05 Upper HN GLY 47 - HA1 GLY 49 5.45 17 0.22 0.47 ++ ++++++*++ ++ ++++ # peak 707 # SUP 1.93 Upper HN LEU 66 - HA LYS+ 67 4.65 20 0.30 0.38 ++++++++++*+++++++++ # peak 716 # SUP 6.47 Upper HN ARG+ 52 - HN CYS 53 4.19 17 0.15 0.32 ++*++++++++++++ ++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 5.24 11 0.18 0.42 ++ *+++++ + ++ # peak 746 # SUP 1.01 Upper HN CYS 53 - QB ALA 55 4.76 12 0.15 0.34 +* + +++ + +++++ # peak 755 # SUP 2.05 Upper HN CYS 53 - HG LEU 66 5.20 8 0.07 0.25 + * ++++ + + # peak 761 # SUP 1.92 Upper HN GLU- 85 - HA TYR 87 4.48 6 0.07 0.20 + ++ +*+ # peak 902 # SUP 1.05 Upper HA LYS+ 80 - HD3 LYS+ 80 4.43 6 0.08 0.36 ++ ++ * + # peak 218 # SUP 5.72 Upper HB3 LEU 54 - HG3 ARG+ 71 5.50 11 0.12 0.28 +++ ++ * ++ +++ # peak 1112 # SUP 2.10 HB2 LEU 54 - HG3 ARG+ 71 # SUP 1.77 Upper HN PHE 60 - HB3 ASN 65 5.50 9 0.11 0.30 + + +++ + + * + # peak 1787 # SUP 2.77 Upper HB3 CYS 53 - QD PHE 70 5.26 7 0.08 0.47 + ++ *++ + # peak 136 # SUP 2.40 Upper QE PHE 60 - QD1 ILE 61 4.84 11 0.11 0.33 +* +++ ++++++ # peak 157 # SUP 4.09 QE PHE 60 - HG LEU 66 # SUP 1.49 Upper HN LEU 66 - QE PHE 70 4.57 18 0.34 0.57 +++++ +*+++++++++++ # peak 166 # SUP 3.03 Angle PSI PHE 60 142.00 176.00 20 8.67 11.06 ++++++++++*+++++++++ Angle PSI THR 64 309.00 329.00 9 5.01 12.75 + + +++++*+ Angle PHI LEU 66 285.00 305.00 10 5.24 11.62 ++++ + + ++ +* Angle PSI ARG+ 78 312.00 332.00 6 3.27 6.60 +++ + + * 18 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.07 +/- 0.28 A (0.65..1.84 A) Average heavy atom RMSD to mean : 1.60 +/- 0.27 A (1.25..2.24 A)