Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.14 26 8.3 0.65 3 5.2 0.29 0 40.1 4.20 2 3.15 28 8.2 0.61 2 6.2 0.28 1 45.0 5.79 3 3.23 22 7.2 0.58 2 6.9 0.36 1 34.1 5.22 4 3.24 30 8.0 0.62 2 6.5 0.23 0 47.8 4.66 5 3.38 24 8.0 0.71 2 6.3 0.32 0 34.2 4.29 6 3.49 31 8.9 0.60 3 7.0 0.34 1 44.3 7.97 7 3.54 23 7.0 0.43 4 6.5 0.44 3 68.5 9.95 8 3.62 30 8.6 0.72 2 5.8 0.33 0 46.9 4.91 9 3.74 34 9.1 0.60 3 7.3 0.36 0 43.7 4.61 10 3.74 33 9.0 0.58 2 6.8 0.32 2 61.1 5.94 11 3.78 33 9.0 0.61 3 7.7 0.34 1 38.6 5.07 12 3.83 30 8.1 0.61 4 6.8 0.47 2 58.7 8.45 13 3.85 31 8.8 0.61 4 8.1 0.36 2 50.8 7.92 14 3.89 33 8.9 0.51 4 6.4 0.42 1 50.9 7.84 15 3.93 33 8.9 0.58 3 7.2 0.39 1 55.2 7.60 16 3.94 31 8.6 0.64 4 6.8 0.36 1 47.8 6.43 17 4.09 31 9.5 0.68 3 7.2 0.24 1 51.3 5.05 18 4.10 36 10.2 0.61 3 7.4 0.26 4 66.3 7.29 19 4.13 36 9.4 0.57 4 7.4 0.37 5 61.6 6.42 20 4.15 29 8.9 0.54 3 6.6 0.42 1 57.8 9.74 Ave 3.70 30 8.6 0.60 3 6.8 0.35 1 50.2 6.47 +/- 0.33 4 0.7 0.06 1 0.6 0.06 1 9.7 1.74 Min 3.14 22 7.0 0.43 2 5.2 0.23 0 34.1 4.20 Max 4.15 36 10.2 0.72 4 8.1 0.47 5 68.5 9.95 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 QD2 LEU 54 - HN ALA 55 5.10 9 0.09 0.17 ++++ ++ +* + # peak 27 # SUP 6.68 Upper HN ASP- 36 - HG2 PRO 37 4.55 20 0.16 0.20 ++++*+++++++++++++++ # peak 93 # SUP 4.59 Upper HN ASP- 36 - HB3 PRO 37 4.84 10 0.08 0.20 + + *+ + ++++ + # peak 95 # SUP 4.33 Upper HN ASP- 36 - HB3 ASP- 36 4.00 10 0.07 0.17 + + + ++ ++ ++ * # peak 113 # SUP 3.89 Upper HN TYR 87 - HB3 GLU- 91 4.31 10 0.10 0.27 + + * +++++++ # peak 267 # SUP 2.44 Upper HN ASN 38 - HB3 GLU- 40 4.63 7 0.06 0.19 + *+ ++ + + # peak 342 # SUP 1.08 Upper HN HIS 69 - HB3 PHE 70 5.29 9 0.15 0.42 + +*+ + +++ + # peak 491 # SUP 4.74 Upper HN HIS 75 - HB3 LYS+ 76 4.09 20 0.13 0.17 ++++*+++++++++++++++ # peak 519 # SUP 3.77 Upper HG LEU 79 - HN LYS+ 80 5.02 7 0.07 0.24 + *+ + + ++ # peak 550 # SUP 7.70 Upper HG3 ARG+ 78 - HN LYS+ 80 4.36 20 0.24 0.34 +++++*++++++++++++++ # peak 551 # SUP 3.37 Upper HN LYS+ 67 - HN ARG+ 71 4.73 20 0.57 0.72 +++++++*++++++++++++ # peak 644 # SUP 1.51 Upper HN ARG+ 52 - HG LEU 66 4.62 10 0.10 0.26 + *++ +++++ + # peak 737 # SUP 4.53 Upper HN ARG+ 52 - HA TYR 59 5.27 10 0.11 0.28 +++ + +*+++ + # peak 746 # SUP 0.02 Upper HA PRO 43 - HN LEU 45 5.28 16 0.25 0.44 + + +++++*++++++ ++ # peak 789 # SUP 1.84 Upper HB3 GLU- 40 - HN ASP- 44 4.94 6 0.06 0.28 + + + +* + # peak 843 # SUP 0.97 Upper HN GLU- 91 - HG2 GLU- 93 4.58 8 0.12 0.32 + ++++ + +* # peak 941 # SUP 0.99 Upper HA GLN 81 - HA VAL 84 4.05 6 0.06 0.26 ++ + ++ * # peak 108 # SUP 1.73 Upper HA GLU- 40 - HG3 PRO 43 3.76 20 0.27 0.54 +++++++++++++++++++* # peak 277 # SUP 1.92 Upper HG2 PRO 37 - HB2 LYS+ 80 2.73 7 0.08 0.18 + ++ *+ ++ # peak 637 # SUP 1.70 Upper QD2 LEU 54 - HA LEU 82 3.51 14 0.13 0.26 ++ ++ *+++++++ ++ # peak 906 # SUP 4.28 Upper HA ARG+ 78 - HD2 ARG+ 78 4.63 6 0.06 0.23 * ++ + + + # peak 1459 # SUP 5.25 Upper HA ARG+ 78 - HD3 ARG+ 78 4.72 9 0.08 0.24 + + ++++ + * + # peak 1460 # SUP 5.18 Upper HB2 PRO 46 - HB3 TYR 59 5.50 9 0.09 0.18 + * + + ++ +++ # peak 1554 # SUP 2.41 Upper HA PHE 60 - HG13 ILE 61 5.48 11 0.09 0.22 +++ *++ + +++ + # peak 1588 # SUP 5.08 Upper HB2 PHE 41 - HN LEU 50 4.65 18 0.17 0.35 +++++++ + ++*+++++++ # peak 1616 # SUP 1.50 Upper HN GLU- 40 - HB3 PHE 41 5.18 16 0.22 0.71 + +*+++++++ + +++++ # peak 1618 # SUP 2.13 Upper HB3 LEU 66 - HA LYS+ 67 4.84 7 0.07 0.16 ++ + +++ * # peak 1644 # SUP 7.61 Upper HB2 LEU 66 - HA LYS+ 67 5.19 20 0.42 0.47 +++++++++++++++++++* # peak 1646 # SUP 7.39 Upper HA PHE 41 - HB3 ASP- 42 5.50 7 0.10 0.60 * ++ + ++ + # peak 1711 # SUP 5.58 Upper HA THR 68 - HB3 HIS 69 5.19 20 0.46 0.53 ++++*+++++++++++++++ # peak 1892 # SUP 5.29 Upper HA HIS 51 - HG LEU 66 4.62 16 0.18 0.32 +*++++ +++++ +++++ # peak 1897 # SUP 2.12 Upper HB2 HIS 69 - HN ARG+ 71 5.50 20 0.29 0.33 +++++++++++++++*++++ # peak 1947 # SUP 4.80 Upper HA2 GLY 49 - QD1 LEU 50 5.50 6 0.06 0.25 + +*++ + # peak 2106 # SUP 4.20 Upper HB2 CYS 53 - QD PHE 70 5.50 10 0.09 0.26 ++ ++ * + + + + + # peak 2248 # SUP 3.82 Upper QD2 LEU 66 - QD PHE 70 5.05 11 0.12 0.29 + ++ *++ + ++++ # peak 140 # SUP 2.74 Upper HN LEU 66 - QE PHE 70 4.43 20 0.34 0.61 +++++++++++*++++++++ # peak 166 # SUP 3.11 Upper HA LYS+ 67 - HZ PHE 70 4.34 17 0.24 0.42 ++++++ ++++ +*+ ++++ # peak 178 # SUP 5.76 Angle PSI THR 68 309.00 329.00 14 6.12 9.95 ++ +* ++++++++++ 37 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.55 +/- 0.13 A (0.36..0.86 A) Average heavy atom RMSD to mean : 1.11 +/- 0.13 A (0.87..1.42 A)