Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.71 44 15.1 1.15 4 9.7 0.36 9 106.4 10.79 2 9.72 42 14.5 1.19 6 9.6 0.33 8 107.8 9.14 3 9.98 44 15.2 1.14 5 10.0 0.35 11 110.8 10.11 4 10.33 48 16.1 1.02 10 9.5 0.33 8 115.4 12.21 5 10.38 42 15.2 1.00 7 9.7 0.35 6 94.6 12.07 6 10.55 46 15.3 1.07 6 10.9 0.35 9 107.9 11.39 7 10.59 47 16.3 0.99 6 9.9 0.38 10 140.5 12.70 8 10.63 42 15.7 1.14 5 11.1 0.42 9 111.9 14.63 9 10.71 44 15.5 1.13 8 11.5 0.37 10 112.2 13.71 10 10.74 39 14.9 1.20 7 10.7 0.36 9 126.1 12.57 11 10.81 45 16.0 1.17 7 10.7 0.37 8 106.6 8.83 12 10.83 45 16.3 1.14 7 11.7 0.37 6 102.1 11.75 13 10.87 43 16.2 1.04 8 10.6 0.35 7 98.8 10.61 14 10.88 49 16.2 1.19 6 11.8 0.34 10 125.1 10.93 15 10.99 40 15.7 1.15 8 10.4 0.34 10 132.2 11.27 16 11.00 48 16.1 1.01 6 10.7 0.44 9 117.5 11.05 17 11.12 42 14.5 1.19 7 11.0 0.36 12 142.2 16.95 18 11.17 41 15.3 1.21 10 11.0 0.38 8 114.0 12.47 19 11.17 45 15.9 1.21 11 11.5 0.33 8 110.2 12.57 20 11.20 41 15.9 1.01 8 10.1 0.36 11 106.0 11.52 Ave 10.67 44 15.6 1.12 7 10.6 0.36 9 114.4 11.86 +/- 0.44 3 0.5 0.08 2 0.7 0.03 2 12.5 1.79 Min 9.71 39 14.5 0.99 4 9.5 0.33 6 94.6 8.83 Max 11.20 49 16.3 1.21 11 11.8 0.44 12 142.2 16.95 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 HN PHE 60 - QE PHE 60 5.34 7 0.07 0.23 ++*+ + + + # peak 319 # SUP 4.36 Upper HB3 TYR 59 - HN ILE 61 5.00 20 0.46 0.58 ++++++++++++++*+++++ # peak 461 # SUP 2.74 Upper HN CYS 56 - HN ALA 57 4.12 17 0.20 0.29 +++++++ ++*+++ ++++ # peak 472 # SUP 5.98 Upper HB3 LEU 66 - HN HIS 69 5.25 20 0.24 0.33 ++++++++*+++++++++++ # peak 492 # SUP 7.39 Upper HN HIS 75 - HB3 LYS+ 76 4.02 20 0.17 0.25 ++++++++++++++*+++++ # peak 519 # SUP 3.01 Upper HG LEU 79 - HN LYS+ 80 4.94 8 0.10 0.41 ++ + ++ + +* # peak 550 # SUP 7.57 Upper HG3 ARG+ 78 - HN LYS+ 80 4.29 15 0.16 0.44 + +++ ++++++++ *++ # peak 551 # SUP 3.33 Upper HN LYS+ 67 - QE PHE 70 5.49 19 0.33 0.64 ++++ *++++++++++++++ # peak 575 # SUP 2.91 Upper HN LEU 50 - HG LEU 50 4.21 10 0.14 0.31 +++ ++ + + +* + # peak 592 # SUP 6.88 Upper HG3 ARG+ 71 - HN SER 72 4.64 15 0.14 0.29 +++ ++++ ++ ++ +++* # peak 626 # SUP 3.76 Upper HN LEU 66 - HG2 LYS+ 67 3.73 15 0.20 0.42 ++ ++++++++ + +* ++ # peak 725 # SUP 5.36 Upper HN ARG+ 52 - HB2 LEU 79 4.69 8 0.08 0.34 +++ ++ + + * # peak 739 # SUP 7.41 Upper HN CYS 53 - HB2 LEU 79 4.63 18 0.32 0.71 +++ ++++++++++++*++ # peak 755 # SUP 4.47 Upper HN CYS 53 - QE PHE 60 4.81 19 0.34 0.51 ++++++++++*++++ ++++ # peak 758 # SUP 0.75 Upper HG LEU 54 - HN ALA 55 5.08 8 0.09 0.25 + + +*+ +++ # peak 799 # SUP 6.08 Upper HN ASP- 44 - HG LEU 45 5.28 6 0.05 0.16 +* + + ++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HG LEU 50 5.48 6 0.08 0.26 +++ + + * # peak 872 # SUP 5.43 Upper HN ARG+ 71 - HN SER 72 3.98 7 0.06 0.22 + + +* ++ + # peak 1066 # SUP 4.60 Upper HB3 LEU 45 - HN GLY 48 5.50 6 0.07 0.37 ++ + * ++ # peak 1478 # SUP 3.49 Upper HA LEU 54 - HG3 ARG+ 78 3.38 11 0.15 0.37 + ++++ ++ + ++* # peak 238 # SUP 2.27 Upper HG LEU 45 - HA LEU 50 4.47 8 0.09 0.40 + + *++++ + # peak 316 # SUP 2.25 Upper HA SER 72 - HB3 LYS+ 73 3.70 20 0.53 0.59 ++++++++++++*+++++++ # peak 638 # SUP 2.74 Upper HA GLN 89 - HB3 GLU- 90 4.15 20 1.01 1.04 ++++++++++++*+++++++ # peak 683 # SUP 1.92 Upper HG LEU 54 - HB3 LEU 66 3.90 7 0.07 0.26 + + +++ * + # peak 1110 # SUP 5.62 Upper HA LEU 54 - HB3 LEU 66 3.85 20 0.41 0.56 +++++++++++*++++++++ # peak 1349 # SUP 5.62 Upper HA PHE 70 - QE PHE 70 4.22 20 0.52 0.58 +++*++++++++++++++++ # peak 1512 # SUP 5.70 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 7 0.08 0.22 ++++ + * + # peak 1529 # SUP 3.09 Upper HB2 PHE 41 - HN LEU 50 4.74 8 0.09 0.23 + + + ++ +* + # peak 1616 # SUP 1.42 Upper QB ALA 55 - HB3 LEU 66 5.25 20 0.37 0.57 +++++++++++*++++++++ # peak 1721 # SUP 3.84 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 16 0.17 0.29 ++++ *+++++ ++++++ # peak 1767 # SUP 1.39 Upper HB3 TYR 59 - HB2 PHE 60 3.97 20 1.10 1.21 ++++++++++++++++++*+ # peak 1773 # SUP 5.16 Upper HA LEU 45 - HB2 TYR 59 5.50 7 0.09 0.36 + + + * ++ + # peak 1779 # SUP 1.31 Upper HA PHE 60 - HB3 ASN 65 4.30 20 0.37 0.48 +++++++*++++++++++++ # peak 1781 # SUP 2.25 Upper HN PHE 60 - HB3 ASN 65 4.56 20 0.41 0.66 ++++++*+++++++++++++ # peak 1787 # SUP 3.38 Upper HA HIS 51 - HG LEU 66 4.71 20 0.34 0.54 +++++++++++++*++++++ # peak 1897 # SUP 2.17 Upper HB2 HIS 69 - HN ARG+ 71 4.64 20 0.54 0.73 +++++++++++++++++++* # peak 1947 # SUP 3.86 Upper HA SER 63 - HB3 LEU 66 4.57 20 0.37 0.60 ++++++++*+++++++++++ # peak 1965 # SUP 4.19 Upper HD3 ARG+ 78 - HG LEU 79 4.84 6 0.05 0.21 + ++ * + + # peak 1988 # SUP 3.88 Upper HB2 HIS 51 - HG LEU 66 5.25 12 0.13 0.26 +++ *+++ +++++ # peak 2030 # SUP 3.37 Upper HB THR 68 - HN PHE 70 4.49 20 0.46 0.64 +++++++++++++++++++* # peak 2036 # SUP 2.94 Upper HA LEU 66 - HA HIS 69 5.50 20 0.34 0.47 +++++++*++++++++++++ # peak 2178 # SUP 2.25 Upper HB THR 64 - HB3 ASN 65 4.87 20 0.33 0.43 +++++++*++++++++++++ # peak 2181 # SUP 4.48 Upper HA LYS+ 73 - HN LYS+ 77 4.64 13 0.13 0.28 * + +++ +++ ++ +++ # peak 2183 # SUP 3.34 Upper QD TYR 59 - HB2 LEU 79 4.84 19 0.38 0.71 +++*++++ +++++++++++ # peak 91 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 4.32 20 0.38 0.52 +++*++++++++++++++++ # peak 109 # SUP 5.16 Upper QD PHE 60 - HB2 LEU 66 5.04 6 0.18 0.61 +++ + * + # peak 112 # SUP 3.29 Upper QE PHE 60 - HN LEU 66 4.72 19 0.48 0.73 +++ +++++++++++++++* # peak 148 # SUP 2.96 Upper QE PHE 60 - HG LEU 66 4.90 9 0.10 0.23 + ++ * ++ + ++ # peak 157 # SUP 4.00 Upper HB2 PHE 60 - QE PHE 70 4.14 20 0.34 0.67 ++++*+++++++++++++++ # peak 171 # SUP 0.55 Upper HB3 LEU 66 - HZ PHE 70 5.50 7 0.07 0.20 * +++ ++ + # peak 184 # SUP 2.00 Angle PHI ALA 55 283.00 303.00 17 8.76 12.70 ++++++*+ ++ +++ ++++ Angle PHI ARG+ 58 210.00 254.00 11 4.95 7.72 +++ + *++ + ++ + Angle PSI LYS+ 67 317.00 337.00 20 8.89 10.71 +++++++++++++++++*++ Angle PHI THR 68 284.00 304.00 19 7.83 11.30 +++++++ +++++++++++* Angle PHI HIS 69 285.00 305.00 19 10.44 14.63 ++++ ++*++++++++++++ Angle PSI HIS 69 311.00 331.00 18 6.84 8.72 +*++ ++++++ ++++++++ Angle PSI GLN 89 305.00 355.00 20 7.74 9.14 +*++++++++++++++++++ Angle PHI GLU- 90 283.00 303.00 19 6.04 7.60 +*++++++++++ +++++++ 50 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.70 +/- 0.22 A (0.36..1.33 A) Average heavy atom RMSD to mean : 1.19 +/- 0.21 A (0.86..1.75 A)