Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.28 26 9.6 0.94 3 7.6 0.32 9 98.9 10.87 2 6.35 27 9.7 0.93 6 7.4 0.36 8 99.6 11.02 3 6.44 29 9.8 0.94 2 7.7 0.30 11 123.4 11.58 4 6.50 34 10.4 0.90 4 8.3 0.27 8 118.5 10.37 5 6.50 29 10.1 0.92 3 7.5 0.32 10 117.3 10.54 6 6.51 28 10.2 0.95 3 7.9 0.26 9 98.4 10.37 7 6.62 28 10.1 0.95 4 8.0 0.38 8 102.2 11.06 8 6.72 26 10.2 0.93 4 8.1 0.33 9 102.7 11.54 9 6.74 33 10.3 0.94 5 9.1 0.24 9 108.1 11.30 10 6.79 26 9.7 0.93 4 8.7 0.34 7 105.9 12.27 11 6.84 31 10.9 0.89 3 8.5 0.29 8 99.5 11.08 12 6.87 33 10.8 0.94 5 9.0 0.26 9 108.2 11.64 13 6.87 34 10.9 0.94 5 8.4 0.37 7 92.3 10.47 14 6.99 31 10.7 0.93 5 8.4 0.30 11 107.1 10.81 15 7.14 33 11.1 0.93 6 8.6 0.31 11 121.3 11.37 16 7.17 30 10.5 0.92 3 8.4 0.26 10 113.8 12.82 17 7.24 30 11.3 0.94 3 8.2 0.29 8 104.1 11.21 18 7.33 39 11.7 0.94 6 8.9 0.35 8 115.2 9.97 19 7.38 37 11.9 0.93 3 9.1 0.30 7 110.6 10.53 20 7.41 37 11.1 0.93 5 8.8 0.36 8 106.6 12.39 Ave 6.83 31 10.5 0.93 4 8.3 0.31 9 107.7 11.16 +/- 0.34 4 0.6 0.01 1 0.5 0.04 1 8.2 0.72 Min 6.28 26 9.6 0.89 2 7.4 0.24 7 92.3 9.97 Max 7.41 39 11.9 0.95 6 9.1 0.38 11 123.4 12.82 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 HIS 75 - HB3 LYS+ 76 4.04 20 0.15 0.22 +++++++++++*++++++++ # peak 519 # SUP 3.37 Upper HG LEU 79 - HN LYS+ 80 4.96 19 0.20 0.42 ++++++++*++++++++ ++ # peak 550 # SUP 7.64 Upper HG3 ARG+ 78 - HN LYS+ 80 4.31 17 0.18 0.36 ++ +++ ++*+++ ++++++ # peak 551 # SUP 3.32 Upper HG LEU 45 - HN LEU 50 4.38 6 0.06 0.21 + *+ ++ + # peak 594 # SUP 4.25 Upper HG3 ARG+ 71 - HN SER 72 4.66 20 0.23 0.33 +++++*++++++++++++++ # peak 626 # SUP 3.76 Upper HN GLY 48 - HA1 GLY 49 4.84 9 0.10 0.32 ++ + + +++ * + # peak 694 # SUP 4.17 Upper HN ARG+ 52 - HB2 LEU 79 4.71 11 0.19 0.54 + ++ + ++ + + *+ + # peak 739 # SUP 6.64 Upper HN CYS 53 - HB2 LEU 79 4.65 16 0.23 0.46 +++* + ++++++++ +++ # peak 755 # SUP 4.21 Upper HA PRO 43 - HN LEU 45 5.22 6 0.06 0.24 * + + + ++ # peak 789 # SUP 2.28 Upper HG LEU 54 - HN ALA 55 5.10 8 0.10 0.31 + + ++ * + + + # peak 799 # SUP 5.89 Upper HN ALA 55 - HN ALA 57 5.28 20 0.33 0.49 ++*+++++++++++++++++ # peak 801 # SUP 2.74 Upper HN PHE 41 - HB2 ASP- 42 5.50 6 0.07 0.31 + + + *++ # peak 1511 # SUP 2.75 Upper QD2 LEU 54 - HN LEU 66 4.95 8 0.08 0.29 + + + + + *+ + # peak 1518 # SUP 1.50 Upper HA LEU 54 - HG3 ARG+ 78 3.44 19 0.23 0.45 +++++++++++++ ++*+++ # peak 238 # SUP 3.13 Upper HA SER 72 - HB3 LYS+ 73 3.77 20 0.49 0.54 +++++*++++++++++++++ # peak 638 # SUP 2.78 Upper HA GLN 89 - HB3 GLU- 90 4.23 20 0.93 0.95 +++++*++++++++++++++ # peak 683 # SUP 1.92 Upper HG LEU 54 - HB3 LEU 66 3.97 8 0.10 0.33 + + ++ + + * + # peak 1110 # SUP 4.97 Upper HA LEU 54 - HB3 LEU 66 3.92 20 0.51 0.79 +++++++++++++++*++++ # peak 1349 # SUP 4.97 Upper HA PHE 70 - QE PHE 70 4.29 20 0.56 0.63 ++++++++++*+++++++++ # peak 1512 # SUP 5.77 Upper QB ALA 55 - HB3 LEU 66 5.35 7 0.08 0.47 ++ + ++ *+ # peak 1721 # SUP 3.56 Upper HB3 PRO 46 - HB3 TYR 59 5.50 6 0.08 0.28 + + *+++ # peak 1770 # SUP 2.70 Upper HD2 ARG+ 58 - HB3 TYR 59 4.04 15 0.27 0.65 +++ + + + ++++++ ++* # peak 1773 # SUP 5.01 Upper HA PHE 60 - HB3 ASN 65 4.38 20 0.55 0.76 +++++++++*++++++++++ # peak 1781 # SUP 2.25 Upper HN PHE 60 - HB3 ASN 65 4.64 20 0.24 0.42 +++++++*++++++++++++ # peak 1787 # SUP 2.21 Upper HA HIS 51 - HG LEU 66 4.79 16 0.18 0.32 ++++++++ ++++*+++ # peak 1897 # SUP 2.17 Upper HA ARG+ 58 - HG LEU 79 5.23 16 0.21 0.34 ++ +++++*++++ ++++ # peak 1918 # SUP 0.68 Upper HD2 ARG+ 52 - HG LEU 79 5.19 6 0.08 0.41 + + + ++* # peak 1989 # SUP 0.92 Upper QD2 LEU 79 - HA LYS+ 80 5.50 11 0.12 0.45 + + +++ ++*+ ++ # peak 2111 # SUP 5.20 Upper HD3 ARG+ 52 - QD2 LEU 54 5.06 10 0.13 0.35 * +++ + ++ ++ + # peak 2127 # SUP 0.54 Upper HD2 ARG+ 58 - QD TYR 59 3.81 16 0.23 0.45 + ++++ ++ ++++++*+ + # peak 88 # SUP 5.82 Upper QD TYR 59 - HB2 LEU 79 4.61 20 0.42 0.56 +++++++*++++++++++++ # peak 91 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 4.12 20 0.44 0.57 ++++++*+++++++++++++ # peak 109 # SUP 4.36 Upper QD PHE 60 - HB3 LEU 66 5.39 10 0.09 0.22 ++ *+++ +++ + # peak 110 # SUP 2.24 Upper QE PHE 60 - HN LEU 66 4.50 20 0.56 0.74 ++++++++++++++++++*+ # peak 148 # SUP 2.56 Upper HN LEU 66 - QE PHE 70 4.41 19 0.17 0.29 ++++++++++*+ +++++++ # peak 166 # SUP 2.52 Angle PHI ALA 55 283.00 303.00 13 6.02 8.30 +++*++ + ++ +++ + Angle PSI ALA 55 318.00 342.00 6 4.59 6.75 + +++ + * Angle PHI TYR 59 206.00 254.00 18 8.15 12.82 +++++++++++++++*++ Angle PSI ASN 65 309.00 335.00 16 7.00 10.73 +++++++++ +++*++ + Angle PHI THR 68 284.00 304.00 9 5.04 8.28 +*+ + + ++++ Angle PHI HIS 69 285.00 305.00 14 6.27 10.71 ++ ++*+ +++++ ++ + Angle PSI HIS 69 311.00 331.00 17 8.54 11.37 + ++++ +++++ +*+++++ Angle PHI PHE 70 266.00 302.00 17 5.99 8.78 + ++++ +++++ +++++*+ Angle PSI PHE 70 329.00 5.00 20 10.48 12.39 +++++++++++++++++++* Angle PSI GLN 89 305.00 355.00 20 7.31 9.98 ++++++++++*+++++++++ Angle PHI GLU- 90 283.00 303.00 18 6.06 8.92 +++*+ +++++++++++++ 35 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.71 +/- 0.23 A (0.38..1.27 A) Average heavy atom RMSD to mean : 1.33 +/- 0.25 A (0.94..1.91 A)