Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.45 29 10.1 2.10 4 7.0 0.33 4 102.4 18.09 2 9.62 28 10.0 2.09 3 7.8 0.27 9 124.4 14.96 3 9.87 33 10.6 2.13 3 8.4 0.33 6 116.9 17.36 4 10.21 36 11.7 2.11 4 7.8 0.42 9 125.2 16.46 5 10.52 32 10.9 2.12 4 8.5 0.27 11 147.5 16.45 6 10.52 29 10.1 2.13 6 7.7 0.32 15 176.2 14.67 7 10.55 27 10.5 2.10 5 7.1 0.31 12 152.8 14.63 8 10.55 33 11.9 2.08 5 8.7 0.25 10 138.0 16.39 9 10.77 37 11.6 2.12 2 8.7 0.29 13 151.2 17.45 10 10.80 36 11.6 2.10 4 9.0 0.30 10 152.0 18.55 11 10.86 35 11.2 2.12 3 9.7 0.32 10 143.0 17.52 12 10.98 29 10.7 2.10 2 8.3 0.33 11 159.8 18.61 13 11.03 34 12.5 2.08 7 9.6 0.29 6 111.6 14.81 14 11.05 36 12.8 2.11 3 7.9 0.26 7 117.4 15.96 15 11.08 29 10.6 2.09 3 8.7 0.30 10 149.9 20.24 16 11.24 36 12.3 2.08 7 9.9 0.39 9 125.7 15.12 17 11.31 31 11.6 2.09 7 10.3 0.44 8 122.9 12.80 18 11.31 31 11.2 2.12 8 9.0 0.35 10 127.9 14.44 19 11.37 37 13.1 2.04 4 7.6 0.56 8 145.1 13.65 20 11.40 32 12.2 2.10 8 9.4 0.31 8 117.1 15.92 Ave 10.72 33 11.4 2.10 5 8.6 0.33 9 135.3 16.20 +/- 0.56 3 0.9 0.02 2 0.9 0.07 2 18.4 1.83 Min 9.45 27 10.0 2.04 2 7.0 0.25 4 102.4 12.80 Max 11.40 37 13.1 2.13 8 10.3 0.56 15 176.2 20.24 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 - HB ILE 61 5.31 13 0.21 0.80 + +++++ ++++ *++ # peak 325 # SUP 5.09 HG3 PRO 46 - HN PHE 60 # SUP 1.01 Upper HN LEU 54 - HG3 ARG+ 71 4.74 8 0.12 0.53 + + + +* ++ + # peak 393 # SUP 1.36 HN LEU 54 - HB3 LYS+ 67 # SUP 0.69 Upper HG3 ARG+ 71 - HN LYS+ 73 5.33 8 0.09 0.33 +*+ ++ + + + # peak 407 # SUP 2.13 Upper HN ASP- 62 - HN ASN 65 5.50 6 0.06 0.19 + +++ *+ # peak 422 # SUP 2.74 Upper HB3 TYR 59 - HN ILE 61 5.33 18 0.18 0.53 +++++++++++ +++++*+ # peak 461 # SUP 4.35 Upper QD2 LEU 54 - HN ALA 57 5.38 13 0.20 0.52 + ++ +++ *++ ++++ # peak 476 # SUP 0.99 Upper HN HIS 69 - HB3 PHE 70 5.13 7 0.08 0.29 + + + + +*+ # peak 491 # SUP 5.07 Upper QD1 LEU 66 - HN HIS 69 5.50 8 0.10 0.55 + + * + + ++ + # peak 494 # SUP 3.77 Upper HN HIS 75 - HB3 LYS+ 76 4.05 15 0.15 0.33 ++ + +++++ ++++ ++* # peak 519 # SUP 5.60 HN HIS 75 - HB3 LYS+ 77 # SUP 3.86 Upper HG3 ARG+ 78 - HN LYS+ 80 3.65 20 0.71 0.86 *+++++++++++++++++++ # peak 551 # SUP 3.22 Upper HG2 LYS+ 77 - HN LEU 79 4.30 16 0.19 0.64 ++++++*++++ ++ +++ # peak 578 # SUP 3.02 Upper HN LEU 50 - HB3 ARG+ 52 5.50 7 0.09 0.46 ++* + + ++ # peak 602 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.50 13 0.16 0.37 +++++ ++ ++ +++ * # peak 616 # SUP 0.53 HA ARG+ 71 - HN LYS+ 76 # SUP 0.76 Upper HN SER 72 - HA HIS 75 5.50 7 0.14 0.59 + + ++ ++ * # peak 634 # SUP 2.36 Upper HN LEU 66 - HA LYS+ 67 4.61 20 0.26 0.43 +++++++++++++++*++++ # peak 716 # SUP 6.51 HN LEU 66 - HA THR 68 # SUP 2.15 Upper HN ARG+ 52 - HG LEU 66 4.67 11 0.13 0.34 +*+ +++ + ++ ++ # peak 737 # SUP 1.99 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.17 20 0.24 0.33 ++++++++++++++*+++++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - QD TYR 59 5.50 6 0.07 0.25 + ++ ++ * # peak 748 # SUP 1.45 Upper HN CYS 53 - QB ALA 55 4.73 19 0.35 0.69 + ++++*+++++++++++++ # peak 755 # SUP 1.79 HN CYS 53 - HG2 ARG+ 78 # SUP 2.03 Upper HN ASP- 44 - HG LEU 45 5.33 7 0.06 0.23 +* + ++ + + # peak 844 # SUP 3.65 Upper HA PRO 46 - HN GLY 49 5.50 6 0.07 0.23 ++ + + * + # peak 871 # SUP 2.07 Upper HA TYR 59 - HN ASP- 62 5.50 6 0.07 0.32 * ++ + ++ # peak 887 # SUP 2.51 Upper HA LEU 54 - HG3 ARG+ 78 3.79 20 0.46 0.66 ++++*+++++++++++++++ # peak 238 # SUP 3.72 Upper HB3 LEU 54 - HD3 ARG+ 71 2.89 15 0.16 0.34 ++++++ +++*+++ ++ # peak 477 # SUP 1.64 HB2 LEU 54 - HD3 ARG+ 71 # SUP 1.83 HD3 ARG+ 71 - HG3 LYS+ 73 # SUP 0.19 Upper HB3 SER 72 - HB3 LYS+ 73 3.09 20 0.48 0.79 ++++++++++++*+++++++ # peak 638 # SUP 2.94 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.94 HA SER 72 - HB3 LYS+ 73 # SUP 3.92 Upper QG2 THR 64 - HA THR 68 4.26 8 0.07 0.19 ++ + ++*+ + # peak 857 # SUP 1.16 Upper HA LEU 66 - HB3 LYS+ 67 3.43 20 2.10 2.13 +++++*++++++++++++++ # peak 944 # SUP 5.69 Upper HD2 PRO 46 - HB2 ARG+ 52 5.50 9 0.10 0.35 +* + + ++ +++ # peak 956 # SUP 0.72 Upper HG LEU 45 - HB3 LEU 50 5.50 7 0.06 0.25 + + * ++ + + # peak 1256 # SUP 3.75 Upper HG LEU 45 - QD2 LEU 50 5.50 8 0.09 0.29 + ++ +*+ + + # peak 1260 # SUP 3.75 Upper HB3 HIS 69 - HA PHE 70 3.78 20 0.42 0.54 ++++++++++*+++++++++ # peak 1505 # SUP 5.23 Upper HB2 ASP- 42 - HB2 LEU 45 5.50 6 0.07 0.22 + +* ++ + # peak 1692 # SUP 3.00 HB2 LEU 45 - HB3 TYR 59 # SUP 2.25 Upper HB3 LYS+ 77 - HD2 ARG+ 78 5.50 12 0.11 0.25 ++ ++ + + + ++++* # peak 1730 # SUP 2.15 Upper HD2 ARG+ 58 - HB2 TYR 59 3.83 6 0.06 0.24 ++ + ++ * # peak 1772 # SUP 4.39 HB2 TYR 59 - HB2 PHE 60 # SUP 5.96 Upper HN PHE 60 - HB3 ASN 65 5.50 13 0.15 0.35 + ++ ++++++ + +*+ # peak 1787 # SUP 0.93 Upper HN ASP- 62 - HB2 ASN 65 5.50 6 0.05 0.16 + + * + + + # peak 1792 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 4.54 9 0.11 0.43 + + ++ ++++ * # peak 109 # SUP 7.02 Upper QE PHE 60 - QD1 LEU 66 5.11 8 0.10 0.44 * + + + + +++ # peak 158 # SUP 2.91 Upper HN LEU 66 - QE PHE 70 4.86 15 0.24 0.48 ++ ++ ++ + +++++++ * # peak 166 # SUP 3.06 Upper HA LYS+ 67 - QE PHE 70 3.89 6 0.05 0.18 + ++ * + + # peak 170 # SUP 5.61 Angle PSI PHE 60 142.00 176.00 15 6.23 13.65 + ++++++++ + +++ *+ Angle PSI THR 64 309.00 329.00 15 8.10 15.45 + ++++++*++ +++++ Angle PHI ASN 65 287.00 307.00 7 4.18 10.12 ++ ++*+ + Angle PSI THR 68 309.00 329.00 7 4.04 9.26 + ++ * ++ + Angle PSI PHE 70 329.00 5.00 17 8.20 13.44 ++ +++++++++++*+++ Angle PSI HIS 75 304.00 324.00 7 4.33 11.58 ++++ * + + Angle PHI LYS+ 76 285.00 305.00 9 4.92 11.70 + ++++ + + * + Angle PSI ARG+ 78 312.00 332.00 19 10.61 16.45 ++++*+++++++ +++++++ Angle PHI LEU 79 285.00 305.00 13 6.06 11.24 + ++++ + + + ++++* Angle PSI LEU 79 310.00 330.00 20 15.43 20.24 ++++++++++++++*+++++ Angle PHI LYS+ 80 286.00 306.00 17 8.95 13.65 +++++++++++*++++ + 40 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.32 +/- 0.39 A (0.90..2.29 A) Average heavy atom RMSD to mean : 1.86 +/- 0.37 A (1.32..2.67 A)