Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.15 19 6.0 0.40 1 5.4 0.24 3 61.7 7.74 2 2.18 18 5.3 0.40 1 5.0 0.21 4 63.3 8.48 3 2.20 24 5.5 0.44 3 5.5 0.26 2 57.2 8.27 4 2.24 20 6.0 0.42 2 5.3 0.23 4 64.4 7.83 5 2.24 18 5.7 0.45 2 5.1 0.26 3 57.9 7.28 6 2.44 17 5.8 0.47 0 6.0 0.19 3 67.3 7.53 7 2.47 16 5.7 0.52 2 4.9 0.26 3 74.7 7.33 8 2.53 22 6.4 0.66 2 4.7 0.23 3 59.9 8.08 9 2.55 21 6.2 0.54 1 4.8 0.22 3 72.4 9.75 10 2.68 25 7.4 0.68 2 5.9 0.23 3 47.8 6.80 11 2.70 21 5.9 0.66 1 4.8 0.24 5 74.0 8.87 12 2.79 24 6.8 0.48 2 6.3 0.23 5 61.5 7.48 13 2.90 24 6.7 0.54 3 6.4 0.27 3 62.5 10.76 14 2.92 26 7.3 0.52 3 6.2 0.26 3 57.2 7.45 15 2.93 23 6.3 0.43 4 6.4 0.24 3 74.3 7.71 16 2.98 22 6.3 0.47 2 6.5 0.25 5 81.1 9.75 17 3.01 26 6.9 0.44 3 7.9 0.26 4 71.1 7.34 18 3.07 20 6.8 0.74 0 4.8 0.19 5 63.8 7.56 19 3.19 30 7.5 0.52 0 6.5 0.20 6 84.3 11.44 20 3.21 22 7.2 0.72 3 6.5 0.28 3 58.4 6.78 Ave 2.67 22 6.4 0.52 2 5.8 0.24 4 65.7 8.21 +/- 0.34 3 0.6 0.11 1 0.8 0.02 1 8.8 1.25 Min 2.15 16 5.3 0.40 0 4.7 0.19 2 47.8 6.78 Max 3.21 30 7.5 0.74 4 7.9 0.28 6 84.3 11.44 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 HB3 GLU- 93 - HN ARG+ 94 4.17 9 0.10 0.22 ++ + + + ++* + # peak 173 # SUP 4.56 Upper HN GLU- 90 - HG2 GLU- 93 4.36 10 0.10 0.26 + +*+ ++ + + + + # peak 204 # SUP 3.01 Upper HA PRO 86 - HN TYR 87 3.34 14 0.13 0.20 ++ ++++++++ +* ++ # peak 251 # SUP 3.28 Upper HN HIS 75 - HB3 LYS+ 77 3.91 6 0.07 0.20 +++* + + # peak 519 # SUP 5.91 HN HIS 75 - HB3 LYS+ 76 # SUP 5.81 Upper HA PHE 70 - HN HIS 75 5.50 6 0.08 0.18 + +++ +* # peak 527 # SUP 1.47 Upper HG LEU 79 - HN LYS+ 80 4.80 7 0.20 0.72 ++++ + + * # peak 550 # SUP 7.83 Upper HG3 ARG+ 78 - HN LYS+ 80 4.17 14 0.14 0.29 ++++++++++ * + + + # peak 551 # SUP 3.57 Upper HN ARG+ 52 - HG2 ARG+ 52 4.90 6 0.09 0.15 + + *+ + + # peak 742 # SUP 7.19 Upper HN CYS 53 - HB2 LEU 79 4.50 19 0.30 0.52 ++++++++++ +++++++*+ # peak 755 # SUP 2.17 HN CYS 53 - QB ALA 57 # SUP 2.10 HN CYS 53 - QB ALA 55 # SUP 0.82 Upper HN GLU- 91 - HG2 GLU- 93 4.38 17 0.29 0.49 + +++++++++++++ *++ # peak 941 # SUP 1.14 Upper HB3 GLN 81 - HA GLN 89 4.46 6 0.07 0.25 ++ ++ +* # peak 264 # SUP 1.15 Upper HA PHE 41 - HD3 PRO 43 4.37 20 0.16 0.21 ++++++++++++*+++++++ # peak 404 # SUP 3.44 Upper QD2 LEU 54 - HA LEU 82 3.49 10 0.10 0.20 +++ +++ + + *+ # peak 906 # SUP 3.82 Upper HA PHE 70 - QE PHE 70 4.11 20 0.43 0.48 +++++++++++*++++++++ # peak 1512 # SUP 5.21 Upper HA PHE 41 - HB3 ASP- 42 5.41 7 0.06 0.26 + ++ * + ++ # peak 1711 # SUP 6.02 Upper HA PHE 41 - HB2 ASP- 42 5.50 8 0.11 0.52 + *+ ++ + ++ # peak 1712 # SUP 4.85 Upper HG3 ARG+ 78 - HG LEU 82 5.33 7 0.09 0.29 + + + + + + * # peak 1734 # SUP 1.74 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 18 0.23 0.35 ++++++ ++++*++++++ + # peak 1768 # SUP 1.85 HB3 TYR 59 - HB3 LEU 79 # SUP 1.88 Upper HB2 TYR 87 - QB ALA 92 5.50 6 0.06 0.17 + + + *+ + # peak 1814 # SUP 1.18 HB3 TYR 87 - QB ALA 92 # SUP 1.73 Upper HA CYS 53 - QD1 LEU 66 5.28 14 0.15 0.23 ++ + ++++++++*+ + # peak 1899 # SUP 2.25 Upper HG3 ARG+ 71 - HB3 HIS 75 4.24 10 0.11 0.20 + +++ + + * ++ + # peak 2027 # SUP 2.71 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.42 Upper HB2 CYS 53 - HB3 LEU 54 5.50 19 0.19 0.37 ++++++ +++*+++++++++ # peak 2233 # SUP 0.02 HB2 CYS 53 - HB3 LEU 82 # SUP 0.02 Upper HB2 CYS 53 - QD PHE 70 5.50 20 0.17 0.24 ++++*+++++++++++++++ # peak 2248 # SUP 2.00 Upper QD TYR 87 - QB ALA 92 5.47 6 0.06 0.25 + + +++ * # peak 81 # SUP 3.52 Upper HB3 LEU 66 - HZ PHE 70 5.50 6 0.05 0.14 + + + + + * # peak 184 # SUP 1.38 HB3 LYS+ 67 - HZ PHE 70 # SUP 2.04 Angle PSI CYS 53 118.00 150.00 19 6.69 8.27 ++*+++++++++++++++ + Angle PHI LEU 54 289.00 309.00 17 7.16 10.76 + ++++++++++*+ + +++ Angle PSI LEU 79 310.00 330.00 8 4.52 11.44 + + +++++* Angle PHI LYS+ 80 286.00 306.00 7 3.89 7.83 + ++ ++ *+ Angle PSI GLU- 90 311.00 331.00 8 4.51 7.25 * ++++ ++ + 25 violated distance constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.71 +/- 0.17 A (0.35..1.10 A) Average heavy atom RMSD to mean : 1.18 +/- 0.17 A (0.96..1.73 A)