Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.29 18 5.8 0.51 2 3.4 0.25 2 40.1 6.08 2 2.30 16 5.9 0.51 1 3.8 0.27 1 43.6 6.14 3 2.41 21 7.3 0.49 1 3.9 0.22 1 36.2 5.12 4 2.41 16 6.5 0.49 2 4.1 0.27 2 40.5 5.81 5 2.48 24 7.0 0.49 1 4.5 0.25 2 51.3 6.69 6 2.49 19 6.6 0.54 1 4.0 0.23 2 40.7 5.10 7 2.50 21 7.0 0.51 1 3.9 0.24 2 36.4 5.65 8 2.56 22 6.9 0.49 1 4.9 0.22 1 39.3 5.55 9 2.59 22 6.9 0.54 1 4.9 0.23 1 41.8 5.37 10 2.61 21 6.7 0.64 2 4.5 0.29 1 48.0 6.34 11 2.62 25 6.7 0.61 2 4.8 0.30 1 37.6 5.35 12 2.75 24 7.7 0.53 3 4.7 0.26 1 49.6 5.28 13 2.79 21 7.0 0.51 1 4.4 0.22 2 58.2 5.58 14 2.81 26 7.6 0.53 2 4.9 0.23 2 55.4 7.15 15 2.85 26 8.1 0.53 1 5.6 0.22 1 42.9 5.07 16 2.88 24 7.0 0.50 3 4.5 0.26 2 46.4 6.11 17 3.00 28 8.2 0.51 3 4.9 0.23 2 52.4 5.59 18 3.01 24 7.9 0.51 1 4.9 0.25 1 38.8 5.53 19 3.04 28 8.0 0.62 3 4.9 0.25 2 47.7 8.57 20 3.30 26 7.7 0.51 1 5.0 0.23 4 79.6 11.93 Ave 2.68 23 7.1 0.53 2 4.5 0.25 2 46.3 6.20 +/- 0.27 3 0.7 0.04 1 0.5 0.02 1 9.8 1.54 Min 2.29 16 5.8 0.49 1 3.4 0.22 1 36.2 5.07 Max 3.30 28 8.2 0.64 3 5.6 0.30 4 79.6 11.93 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 HG3 PRO 37 - HN GLU- 40 4.17 9 0.10 0.20 ++ +* ++ + ++ # peak 272 # SUP 0.99 Upper HN LYS+ 73 - HB3 LYS+ 77 5.14 20 0.40 0.48 +++++++++++++++*++++ # peak 407 # SUP 0.32 Upper HN HIS 75 - HB3 LYS+ 77 4.14 20 0.14 0.23 +++++++++++*++++++++ # peak 519 # SUP 3.95 Upper HG3 ARG+ 78 - HN LYS+ 80 4.43 7 0.08 0.16 + * + + + + + # peak 551 # SUP 3.32 Upper HG2 LYS+ 77 - HN LEU 79 4.22 20 0.23 0.27 +++++++*++++++++++++ # peak 578 # SUP 3.13 Upper HN ARG+ 58 - HD2 ARG+ 58 4.85 19 0.28 0.39 ++++++++++++++++ ++* # peak 659 # SUP 7.55 Upper HN GLY 48 - HA1 GLY 49 4.97 8 0.07 0.23 * ++ + + ++ + # peak 694 # SUP 2.16 Upper HB3 GLU- 93 - HG2 GLU- 93 2.44 9 0.10 0.22 + *+ + + ++ ++ # peak 570 # SUP 3.25 Upper HG3 PRO 37 - HG3 PRO 43 2.46 9 0.10 0.19 ++ *+ + + ++ + # peak 765 # SUP 2.00 Upper HA PHE 70 - HG3 ARG+ 71 5.40 12 0.16 0.35 ++ ++++ +++* ++ # peak 1504 # SUP 4.54 Upper HA PHE 70 - QE PHE 70 4.15 20 0.46 0.54 +++++*++++++++++++++ # peak 1512 # SUP 4.54 Upper HD2 ARG+ 58 - HB3 TYR 59 3.91 18 0.29 0.47 + +++++++++++++ *+++ # peak 1773 # SUP 5.97 Upper HD3 ARG+ 58 - HB3 TYR 59 5.50 7 0.07 0.21 + * ++ + + + # peak 1776 # SUP 5.07 Upper HA LEU 45 - HB2 TYR 59 5.50 9 0.10 0.26 + + + +* ++++ # peak 1779 # SUP 1.02 Upper HA THR 68 - HB2 ARG+ 71 5.50 10 0.08 0.17 ++++ ++ + *+ + # peak 1887 # SUP 2.72 Upper HA THR 68 - HB3 HIS 69 5.50 7 0.12 0.33 + ++++ * + # peak 1892 # SUP 4.29 Upper HB2 HIS 69 - HN ARG+ 71 5.30 18 0.26 0.39 ++++++++*++ + ++++++ # peak 1947 # SUP 4.38 Upper QD2 LEU 45 - HA2 GLY 49 5.17 12 0.15 0.45 + ++++ + ++++* + # peak 1998 # SUP 2.61 Upper HB THR 68 - HN PHE 70 4.42 20 0.42 0.48 +++*++++++++++++++++ # peak 2036 # SUP 2.93 Upper HB2 CYS 53 - QD PHE 70 5.50 6 0.05 0.16 ++* + + + # peak 2248 # SUP 4.00 Upper HD2 ARG+ 58 - QD TYR 59 3.92 19 0.15 0.25 +*+++++++++++ ++++++ # peak 88 # SUP 6.30 Upper HD3 ARG+ 58 - QE PHE 60 5.50 6 0.06 0.19 + *+ + + + # peak 155 # SUP 3.02 Upper HN LEU 66 - QE PHE 70 4.52 20 0.43 0.64 +++++++++*++++++++++ # peak 166 # SUP 2.57 Upper HA LYS+ 67 - HZ PHE 70 4.97 13 0.16 0.39 +++ ++ + +*++ +++ # peak 178 # SUP 4.46 Upper QD1 LEU 45 - QE TYR 59 4.51 9 0.08 0.24 + +*+ + +++ + # peak 228 # SUP 2.00 Angle PHI TYR 59 206.00 254.00 17 5.54 7.05 ++++++++ +++++ + ++* Angle PSI HIS 69 311.00 331.00 11 4.96 7.15 + ++++ + *+++ + 25 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.64 +/- 0.20 A (0.35..1.02 A) Average heavy atom RMSD to mean : 1.20 +/- 0.23 A (0.91..1.66 A)