Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.63 34 11.2 1.41 4 6.3 0.30 8 102.9 22.33 2 7.65 34 11.3 1.43 4 6.5 0.27 6 99.1 21.55 3 8.01 31 11.5 1.47 6 7.1 0.27 7 105.9 21.48 4 8.04 36 12.1 1.48 4 7.1 0.28 5 83.2 19.86 5 8.18 34 11.7 1.44 5 8.0 0.31 6 104.7 21.38 6 8.21 42 11.7 1.43 5 7.9 0.31 7 108.1 21.67 7 8.39 39 11.9 1.43 8 7.7 0.28 5 109.7 22.18 8 8.46 35 11.8 1.42 6 8.1 0.31 7 124.9 22.58 9 8.47 33 12.2 1.46 6 7.3 0.33 6 101.3 22.24 10 8.50 38 12.1 1.46 6 7.8 0.34 6 104.8 20.43 11 8.51 42 12.6 1.44 2 8.0 0.24 7 111.0 20.63 12 8.51 37 12.4 1.49 5 7.7 0.31 8 119.0 19.16 13 8.55 38 11.4 1.48 7 9.1 0.30 6 105.9 22.02 14 8.57 40 12.3 1.46 3 8.0 0.23 10 124.7 20.06 15 8.58 41 12.7 1.46 5 7.9 0.30 7 106.7 21.55 16 8.61 37 12.5 1.45 6 7.0 0.35 6 113.1 21.75 17 8.67 37 12.8 1.54 5 7.4 0.28 6 106.7 18.99 18 8.67 37 12.1 1.35 6 7.2 0.34 9 120.8 28.32 19 8.68 37 12.6 1.46 7 8.0 0.31 6 82.8 20.77 20 8.87 37 12.1 1.41 3 8.1 0.34 7 119.9 21.75 Ave 8.39 37 12.1 1.45 5 7.6 0.30 7 107.8 21.54 +/- 0.33 3 0.5 0.04 1 0.6 0.03 1 11.1 1.85 Min 7.63 31 11.2 1.35 2 6.3 0.23 5 82.8 18.99 Max 8.87 42 12.8 1.54 8 9.1 0.35 10 124.9 28.32 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 ALA 55 - HB3 LEU 66 5.00 9 0.10 0.27 + + ++ + + * + + # peak 26 # SUP 3.74 Upper HN GLU- 40 - HG2 ARG+ 78 4.05 8 0.10 0.31 + * + + +++ + # peak 273 # SUP 4.50 Upper HN GLU- 40 - HG3 ARG+ 78 4.34 8 0.07 0.25 + + + +*+ ++ # peak 277 # SUP 4.40 Upper HA TYR 59 - HN ILE 61 4.42 20 1.45 1.54 ++++++++++++++++*+++ # peak 455 # SUP 4.51 Upper HB3 TYR 59 - HN ILE 61 4.99 20 0.28 0.46 +++++++++++++++++*++ # peak 461 # SUP 3.82 Upper HN HIS 75 - HB3 LYS+ 76 4.02 18 0.15 0.26 ++ ++++++++ +++*++++ # peak 519 # SUP 2.83 Upper HG3 ARG+ 78 - HN LYS+ 80 4.29 14 0.24 0.48 *+ ++++ ++++ ++ ++ # peak 551 # SUP 3.32 Upper HG2 LYS+ 77 - HN LEU 79 4.09 20 0.36 0.46 ++++++++*+++++++++++ # peak 578 # SUP 2.88 Upper HN LEU 79 - HG3 LYS+ 80 4.25 10 0.10 0.23 + + ++ ++ +* ++ # peak 588 # SUP 4.85 Upper QD1 LEU 50 - HN ARG+ 52 4.54 20 0.22 0.39 +++++++++++++++++++* # peak 737 # SUP 1.94 Upper HN ARG+ 52 - QD2 LEU 79 5.50 6 0.09 0.29 + + +* ++ # peak 749 # SUP 1.27 Upper HN CYS 53 - QD PHE 60 4.98 18 0.23 0.41 ++++++++++*+ ++++ ++ # peak 763 # SUP 1.86 Upper HN ARG+ 78 - HG3 ARG+ 78 4.19 9 0.07 0.18 ++ + * ++ ++ + # peak 767 # SUP 7.75 Upper HN TYR 59 - HB2 PHE 60 5.24 19 0.33 0.52 +++++++++ ++++++*+++ # peak 821 # SUP 4.75 Upper HN PHE 41 - HG2 ARG+ 78 5.21 6 0.05 0.21 + + + + * + # peak 938 # SUP 4.59 Upper HN GLU- 40 - HN LEU 79 5.43 10 0.13 0.39 + + ++ +*++ + + # peak 1292 # SUP 1.69 Upper HN ASN 65 - HB3 LEU 66 5.50 7 0.08 0.28 + + + + ++* # peak 1512 # SUP 5.33 Upper QD2 LEU 54 - HN LEU 66 4.92 7 0.15 0.56 + ++ + + *+ # peak 1518 # SUP 0.75 Upper HA GLU- 40 - HG3 ARG+ 78 3.79 7 0.09 0.39 + + + +*+ + # peak 277 # SUP 4.62 Upper HA GLU- 40 - HD3 LYS+ 77 3.73 12 0.11 0.23 + ++ ++++ + + * ++ # peak 288 # SUP 1.58 Upper HA LEU 50 - QD2 LEU 50 3.87 17 0.18 0.25 ++++++*+ ++++ +++ ++ # peak 319 # SUP 4.97 Upper QD1 LEU 54 - HB3 LEU 66 3.85 7 0.11 0.35 + + + ++ +* # peak 522 # SUP 3.91 Upper HB2 PHE 60 - HB3 ASN 65 2.69 6 0.06 0.24 + ++ + + * # peak 553 # SUP 2.51 Upper HA GLU- 40 - HD3 LYS+ 80 4.76 8 0.08 0.24 + + + + +++ * # peak 727 # SUP 1.23 Upper HG LEU 54 - HB3 LEU 66 3.85 10 0.15 0.41 + +* ++++ + + + # peak 1110 # SUP 4.74 Upper HA ARG+ 78 - HD3 ARG+ 78 4.76 6 0.08 0.38 + + + *+ + # peak 1460 # SUP 5.72 Upper HA PHE 70 - HG3 ARG+ 71 5.42 16 0.22 0.42 +++* ++ ++++ ++ ++++ # peak 1504 # SUP 4.96 Upper HA PHE 70 - QE PHE 70 4.17 20 0.30 0.39 ++++++++++++++++*+++ # peak 1512 # SUP 5.45 Upper HA PHE 60 - HB ILE 61 5.50 9 0.08 0.18 ++ ++ + ++ * + # peak 1577 # SUP 3.61 Upper HB2 PHE 60 - HG13 ILE 61 5.50 9 0.09 0.20 + + + + * + +++ # peak 1587 # SUP 6.52 Upper HG3 PRO 46 - HB2 TYR 59 5.37 8 0.08 0.20 ++ + + + + * + # peak 1766 # SUP 3.12 Upper HD2 ARG+ 58 - HB2 TYR 59 3.71 19 0.49 0.60 ++++++++++*++++++ ++ # peak 1772 # SUP 4.66 Upper HB3 TYR 59 - HB2 PHE 60 5.50 20 0.37 0.75 +++++++++++++++++*++ # peak 1776 # SUP 6.72 Upper HN PHE 60 - HB3 ASN 65 4.51 20 0.55 0.61 ++++++++++++++++++*+ # peak 1787 # SUP 1.50 Upper HA THR 68 - HB3 HIS 69 5.50 8 0.09 0.22 * +++ + +++ # peak 1892 # SUP 4.27 Upper HA SER 63 - HG LEU 66 5.09 6 0.08 0.28 + ++ +* + # peak 1967 # SUP 2.69 Upper HG3 ARG+ 71 - HB2 HIS 75 4.30 10 0.09 0.20 + + *++ ++ +++ # peak 2027 # SUP 2.03 Upper HB THR 68 - HN PHE 70 4.44 20 0.42 0.50 +++++++++++++++*++++ # peak 2036 # SUP 2.88 Upper HA LYS+ 73 - HN ARG+ 78 5.07 20 0.22 0.35 +++++++*++++++++++++ # peak 2185 # SUP 1.49 Upper HG2 ARG+ 52 - QD TYR 59 5.27 8 0.11 0.43 + + + ++ *++ # peak 92 # SUP 2.19 Upper HB3 TYR 59 - QD PHE 60 4.42 20 0.63 0.72 +*++++++++++++++++++ # peak 109 # SUP 6.36 Upper QD PHE 60 - QD1 LEU 66 4.40 15 0.16 0.41 ++ + + +++++++ + +*+ # peak 113 # SUP 3.43 Upper QE PHE 60 - HN LEU 66 4.83 9 0.10 0.28 + ++ +* ++ + + # peak 148 # SUP 1.46 Upper QE PHE 60 - HB2 HIS 69 5.20 19 0.21 0.33 ++++*++++++++++++ ++ # peak 154 # SUP 2.00 Upper QE PHE 60 - HG LEU 66 5.01 7 0.11 0.48 + + + ++ +* # peak 157 # SUP 1.49 Upper HB3 LEU 66 - HZ PHE 70 5.50 6 0.07 0.19 + + ++ * + # peak 184 # SUP 1.37 Angle PSI PHE 41 114.00 136.00 6 3.81 11.04 + ++ *+ + Angle PSI ARG+ 58 142.00 170.00 20 13.44 15.85 ++++++*+++++++++++++ Angle PHI PHE 60 220.00 256.00 20 7.92 10.40 +++++++++++++++*++++ Angle PSI PHE 60 142.00 176.00 20 21.54 28.32 +++++++++++++++++*++ Angle PSI HIS 69 311.00 331.00 15 5.48 7.35 ++*+ + +++++++ +++ Angle PHI HIS 75 286.00 306.00 18 6.12 11.11 +++ +++* +++++++++++ Angle PSI LEU 79 310.00 330.00 18 7.66 11.15 +++++++ ++++ *++++++ 46 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.57 +/- 0.14 A (0.36..0.88 A) Average heavy atom RMSD to mean : 1.10 +/- 0.13 A (0.88..1.30 A)