Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.09 19 5.6 0.59 0 5.1 0.16 3 61.6 6.45 2 2.59 19 5.9 0.61 1 4.9 0.21 5 75.7 7.22 3 2.59 20 6.0 0.54 1 5.5 0.20 3 73.7 7.21 4 2.64 22 6.7 0.55 1 5.9 0.21 3 64.4 7.78 5 2.78 30 7.5 0.60 1 5.4 0.21 4 71.7 6.49 6 2.80 17 5.6 0.57 1 6.1 0.21 5 83.2 7.55 7 2.83 25 6.9 0.56 0 5.7 0.18 3 73.3 6.68 8 2.84 29 6.9 0.61 1 6.4 0.22 3 70.7 9.42 9 2.88 20 6.1 0.54 1 6.7 0.24 4 78.5 7.14 10 2.98 19 6.6 0.61 2 6.0 0.47 2 73.5 6.17 11 2.98 27 7.0 0.62 1 6.5 0.21 3 71.6 7.37 12 3.03 22 6.8 0.64 1 6.5 0.22 2 71.1 6.37 13 3.06 25 6.7 0.60 1 6.4 0.20 4 78.2 6.74 14 3.07 29 7.2 0.56 1 6.2 0.29 5 73.6 6.36 15 3.08 21 6.2 0.60 2 6.4 0.25 3 67.9 7.77 16 3.12 23 7.0 0.61 2 6.5 0.23 3 71.4 7.24 17 3.12 25 6.9 0.63 0 6.4 0.19 6 85.7 8.67 18 3.17 26 7.2 0.61 0 6.3 0.19 3 67.7 8.05 19 3.19 20 6.6 0.57 1 6.7 0.25 3 60.6 7.54 20 3.25 24 7.6 0.56 1 6.8 0.23 3 69.8 7.39 Ave 2.90 23 6.6 0.59 1 6.1 0.23 4 72.2 7.28 +/- 0.27 4 0.6 0.03 1 0.5 0.06 1 6.2 0.80 Min 2.09 17 5.6 0.54 0 4.9 0.16 2 60.6 6.17 Max 3.25 30 7.6 0.64 2 6.8 0.47 6 85.7 9.42 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 ASP- 36 - HB3 PRO 37 4.78 15 0.28 0.48 +++++* ++ ++ ++ +++ # peak 95 # SUP 4.81 Upper HN THR 64 - HA ASN 65 5.06 16 0.13 0.21 ++++++++ ++++ ++ +* # peak 248 # SUP 2.95 Upper HN ASN 38 - HB3 GLU- 40 4.57 7 0.07 0.25 ++++ * + + # peak 342 # SUP 1.09 Upper HB3 LYS+ 67 - HN HIS 69 5.27 8 0.06 0.17 ++ ++ * ++ + # peak 492 # SUP 6.24 Upper HN HIS 75 - HB3 LYS+ 77 4.03 20 0.18 0.30 +++++++++*++++++++++ # peak 519 # SUP 4.28 Upper QD1 LEU 50 - HN ARG+ 52 4.56 10 0.12 0.32 + + ++ ++ +++ * # peak 737 # SUP 2.76 Upper HB3 GLU- 40 - HN ASP- 44 4.88 17 0.25 0.45 +++ +*++++ ++++++++ # peak 843 # SUP 1.55 Upper HB3 PHE 60 - HN ASP- 62 4.82 7 0.08 0.18 + * ++ ++ + # peak 879 # SUP 5.66 Upper HN ASP- 62 - HB2 ASN 65 4.89 8 0.09 0.15 +++ + +*+ + # peak 880 # SUP 2.89 Upper HN GLU- 91 - HG2 GLU- 93 4.52 17 0.18 0.39 +++++++++++ *++++ + # peak 941 # SUP 0.99 Upper HA GLU- 40 - HB3 PHE 41 5.44 7 0.07 0.27 + +* ++ + + # peak 275 # SUP 3.52 Upper HB3 PRO 37 - HA GLU- 40 4.42 8 0.08 0.27 + ++ + * +++ # peak 276 # SUP 0.60 Upper HA GLU- 40 - HG3 PRO 43 3.89 20 0.35 0.49 +++++++++++++++*++++ # peak 277 # SUP 1.74 Upper HG LEU 45 - HA LEU 50 4.53 6 0.07 0.20 + + + + +* # peak 316 # SUP 1.53 Upper HB3 PRO 37 - HG3 PRO 43 2.84 6 0.08 0.31 *+ + + + + # peak 763 # SUP 1.50 Upper HG LEU 45 - QD2 LEU 50 4.57 9 0.09 0.21 + ++ + + +++ * # peak 1260 # SUP 1.53 Upper HB3 HIS 69 - HB3 PHE 70 4.76 20 0.27 0.36 +++++++++++++++++++* # peak 1506 # SUP 5.86 Upper HA PHE 70 - QE PHE 70 4.27 20 0.38 0.41 +++++++*++++++++++++ # peak 1512 # SUP 4.73 Upper HB3 PHE 41 - HN LEU 50 4.80 7 0.08 0.25 ++ + + *+ + # peak 1616 # SUP 2.66 Upper HG LEU 54 - HA LEU 82 4.13 6 0.10 0.23 + ++ + * + # peak 1682 # SUP 1.50 Upper HB3 PRO 46 - HB3 TYR 59 5.50 9 0.08 0.15 + * ++ ++ + + + # peak 1770 # SUP 2.21 Upper HA THR 68 - HB3 HIS 69 5.11 20 0.59 0.64 +++++++++++*++++++++ # peak 1892 # SUP 5.28 Upper HG LEU 66 - QD PHE 70 4.85 16 0.14 0.21 ++ +++++ +++++ *+++ # peak 1902 # SUP 3.02 Upper HD21 ASN 65 - HG LEU 66 4.90 15 0.13 0.23 +++++*+++ +++ + ++ # peak 1904 # SUP 5.15 Upper HG3 ARG+ 52 - HB2 LEU 79 4.61 9 0.08 0.21 ++ ++* + + + + # peak 1957 # SUP 1.42 Upper HB2 CYS 53 - QD1 LEU 66 5.50 7 0.07 0.22 + + + + ++ * # peak 2235 # SUP 1.50 Upper HB3 CYS 53 - QD PHE 70 5.37 20 0.27 0.37 ++++++++++++++++++*+ # peak 136 # SUP 0.75 Upper HB2 HIS 69 - HZ PHE 70 5.50 18 0.14 0.20 ++++*++ +++ ++++++++ # peak 181 # SUP 3.46 Angle PSI CYS 53 118.00 150.00 18 6.70 9.42 +++++++*+ + ++++++++ Angle PHI LEU 54 289.00 309.00 19 6.92 8.47 +++++++*+++ ++++++++ Angle PSI LYS+ 76 310.00 330.00 16 5.51 7.28 ++++ *+++ ++++++++ 28 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.67 +/- 0.20 A (0.41..1.22 A) Average heavy atom RMSD to mean : 1.24 +/- 0.22 A (0.98..1.83 A)