Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.23 20 6.0 0.49 0 5.6 0.17 4 53.5 5.34 2 2.55 16 5.9 0.66 1 5.8 0.21 2 69.7 6.14 3 2.60 23 5.8 0.40 1 7.0 0.22 2 64.8 5.71 4 2.71 23 6.2 0.47 1 6.7 0.21 3 68.0 6.65 5 2.92 23 6.2 0.71 1 6.1 0.22 4 85.7 8.45 6 3.10 22 6.7 0.55 1 6.2 0.21 5 84.9 9.32 7 3.20 24 6.8 0.67 2 6.9 0.23 4 70.3 7.13 8 3.21 24 7.5 0.62 1 6.7 0.27 3 59.7 7.17 9 3.35 19 6.5 0.57 2 7.3 0.28 2 66.7 5.47 10 3.48 25 7.2 0.52 1 7.9 0.24 5 84.5 8.77 11 3.48 26 8.2 0.46 1 6.0 0.20 7 86.8 8.03 12 3.60 33 8.2 0.58 3 7.8 0.31 2 60.6 8.02 13 3.68 27 7.9 0.56 3 7.4 0.25 4 86.3 8.91 14 3.71 25 7.2 0.64 3 8.5 0.26 6 79.7 8.24 15 3.78 31 8.1 0.61 2 8.4 0.24 4 65.8 8.15 16 3.79 21 6.1 0.55 5 8.8 0.47 1 58.0 5.90 17 3.88 26 7.5 0.67 4 7.7 0.33 2 62.5 6.68 18 3.92 24 7.3 0.67 1 7.0 0.25 7 96.2 10.14 19 3.96 28 8.2 0.65 1 7.1 0.23 6 84.7 7.91 20 4.12 34 8.7 0.45 6 8.2 0.25 6 105.5 6.65 Ave 3.36 25 7.1 0.57 2 7.2 0.25 4 74.7 7.44 +/- 0.52 4 0.9 0.09 2 0.9 0.06 2 13.7 1.33 Min 2.23 16 5.8 0.40 0 5.6 0.17 1 53.5 5.34 Max 4.12 34 8.7 0.71 6 8.8 0.47 7 105.5 10.14 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 HA VAL 84 - HN GLU- 85 3.49 11 0.08 0.15 + + ++ *++++++ # peak 18 # SUP 3.62 Upper HN THR 64 - HA ASN 65 4.91 15 0.13 0.19 + ++++ +++*+ + ++++ # peak 248 # SUP 2.94 Upper HB2 PHE 41 - HN HIS 51 5.50 6 0.08 0.25 * + ++++ # peak 441 # SUP 2.13 HB3 PHE 41 - HN HIS 51 # SUP 2.63 Upper HN HIS 69 - HZ PHE 70 5.28 20 0.38 0.50 +++++++++++++++++*++ # peak 495 # SUP 3.86 Upper HN HIS 75 - HB3 LYS+ 77 3.91 18 0.19 0.34 +++++ +++ +++++++++* # peak 519 # SUP 6.09 HN HIS 75 - HB3 LYS+ 76 # SUP 5.33 Upper HG LEU 79 - HN LYS+ 80 4.81 10 0.21 0.71 ++++* + + + ++ # peak 550 # SUP 7.83 Upper HG3 ARG+ 78 - HN LYS+ 80 4.18 18 0.16 0.24 +*++++++ +++++ +++++ # peak 551 # SUP 3.31 Upper QD1 LEU 50 - HN ARG+ 52 4.43 18 0.39 0.67 +++++++++++ ++++*++ # peak 737 # SUP 2.22 HN ARG+ 52 - HG LEU 66 # SUP 1.24 HN ARG+ 52 - QD2 LEU 82 # SUP 0.20 Upper HN CYS 53 - HB2 LEU 79 4.51 20 0.38 0.53 +++++*++++++++++++++ # peak 755 # SUP 2.62 HN CYS 53 - QB ALA 57 # SUP 2.43 HN CYS 53 - QB ALA 55 # SUP 0.80 Upper HN GLU- 91 - HG2 GLU- 93 4.39 12 0.17 0.34 +++ + + ++ ++ + + * # peak 941 # SUP 1.16 Upper HB3 PRO 37 - HA GLU- 40 4.25 7 0.17 0.58 + ++ +*+ + # peak 276 # SUP 1.39 Upper HG2 PRO 37 - HA GLU- 40 3.74 8 0.15 0.65 ++ +++ ++ * # peak 277 # SUP 3.62 HA GLU- 40 - HG3 PRO 43 # SUP 1.13 Upper HA LEU 50 - QD2 LEU 50 3.82 11 0.12 0.29 ++ + ++*+ + + ++ # peak 319 # SUP 4.97 Upper HA LYS+ 80 - HD3 LYS+ 80 4.45 9 0.08 0.24 + + +++ *++ + # peak 729 # SUP 6.36 HD3 LYS+ 80 - HA GLN 81 # SUP 4.12 Upper HG LEU 45 - QD2 LEU 50 4.39 7 0.09 0.35 + * + + + ++ # peak 1260 # SUP 2.42 Upper HG LEU 45 - HG LEU 50 3.75 8 0.12 0.61 ++ ++ +++ * # peak 1272 # SUP 4.23 Upper HA PHE 60 - HB ILE 61 5.50 7 0.08 0.17 + ++ + + + * # peak 1577 # SUP 6.23 Upper HG LEU 54 - HA LEU 82 3.97 9 0.10 0.27 *+ + +++ +++ # peak 1682 # SUP 2.18 Upper HB2 ASP- 42 - QD1 LEU 45 4.86 6 0.07 0.37 * + + + ++ # peak 1702 # SUP 5.58 Upper HG3 ARG+ 78 - HG LEU 82 5.33 13 0.13 0.31 +++*+++ +++ +++ # peak 1734 # SUP 1.73 Upper HB3 PRO 46 - HB3 TYR 59 5.50 7 0.07 0.19 +++ + ++ * # peak 1770 # SUP 2.46 Upper HG3 ARG+ 52 - QD PHE 60 5.50 6 0.07 0.23 ++ + * ++ # peak 1916 # SUP 3.65 Upper HB3 ASP- 42 - QD2 LEU 45 5.01 9 0.10 0.30 + + * ++ + ++ + # peak 1995 # SUP 5.76 Upper HA LEU 66 - HA HIS 69 5.39 12 0.11 0.26 + ++++ ++ ++ ++ * # peak 2178 # SUP 2.08 Upper HE1 HIS 69 - QE PHE 70 5.18 7 0.10 0.32 + +* + + ++ # peak 43 # SUP 2.38 Upper HB3 CYS 53 - QD PHE 70 5.44 20 0.18 0.25 ++*+++++++++++++++++ # peak 136 # SUP 0.75 Angle PSI CYS 53 118.00 150.00 8 5.07 9.02 + + ++ ++ *+ Angle PHI LEU 54 289.00 309.00 16 5.99 10.14 + ++++ + +++ ++++*++ Angle PSI THR 68 309.00 329.00 11 4.81 7.36 + ++++++ * + ++ Angle PSI LEU 79 310.00 330.00 12 5.47 8.91 + + +++++* + +++ Angle PHI LYS+ 80 286.00 306.00 12 5.20 8.45 +++ *++ ++ + + + + Angle PSI GLU- 90 311.00 331.00 6 3.50 6.42 ++ + + + * 26 violated distance constraints. 6 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.69 +/- 0.21 A (0.40..1.16 A) Average heavy atom RMSD to mean : 1.19 +/- 0.18 A (0.95..1.74 A)