Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.42 38 13.9 1.00 7 11.1 0.34 5 145.5 14.56 2 10.86 36 13.0 0.80 16 13.0 0.32 10 134.7 20.64 3 11.92 39 13.5 1.45 11 12.3 0.28 14 163.7 23.17 4 12.14 47 15.9 1.21 12 13.8 0.40 6 114.9 15.02 5 12.22 43 16.4 0.98 11 13.6 0.35 11 142.1 11.59 6 12.30 45 14.8 1.12 13 12.4 0.41 12 176.8 24.74 7 12.41 52 18.4 0.83 9 12.9 0.40 10 136.0 12.40 8 12.46 46 15.0 1.18 11 14.0 0.35 16 175.2 10.18 9 12.68 44 15.7 1.14 16 14.3 0.32 11 152.5 12.71 10 12.93 44 15.1 1.31 13 14.4 0.35 14 177.3 19.61 11 13.04 43 16.0 1.12 13 14.1 0.41 12 168.3 15.71 12 13.14 45 16.8 1.00 13 15.1 0.31 11 132.4 20.62 13 13.16 46 16.1 0.79 13 14.5 0.57 10 148.2 25.30 14 13.35 44 16.3 0.95 16 15.1 0.49 11 150.3 14.56 15 13.37 48 17.4 1.05 9 14.5 0.38 14 156.6 16.50 16 13.46 47 16.6 1.09 17 16.5 0.36 7 111.7 15.86 17 13.78 48 16.4 0.73 16 16.7 0.49 11 165.7 13.50 18 13.80 35 14.8 1.13 17 13.0 0.34 13 163.1 24.63 19 14.13 44 15.9 1.16 15 16.3 0.41 16 183.9 18.67 20 14.22 42 15.7 1.23 14 14.4 0.62 13 152.4 17.11 Ave 12.79 44 15.7 1.06 13 14.1 0.40 11 152.6 17.35 +/- 0.97 4 1.2 0.18 3 1.4 0.09 3 19.5 4.50 Min 10.42 35 13.0 0.73 7 11.1 0.28 5 111.7 10.18 Max 14.22 52 18.4 1.45 17 16.7 0.62 16 183.9 25.30 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 HG2 PRO 86 - HN TYR 87 4.69 9 0.08 0.23 ++++ + * + ++ # peak 255 # SUP 3.22 Upper HN PHE 60 - HN ASN 65 3.16 20 0.93 1.45 ++*+++++++++++++++++ # peak 324 # SUP 3.07 Upper HN ASN 65 - HD22 ASN 65 4.58 12 0.17 0.44 + ++ +++* + ++++ # peak 417 # SUP 5.81 Upper QD1 LEU 66 - HN HIS 69 5.50 6 0.09 0.55 +*++ ++ # peak 494 # SUP 5.61 Upper HN ASP- 42 - QD2 LEU 50 5.50 9 0.12 0.75 +++ +++ +*+ # peak 507 # SUP 1.83 Upper HG3 ARG+ 78 - HN LEU 79 4.59 18 0.27 0.52 ++++++++*+++++++++ # peak 582 # SUP 5.62 Upper HN LEU 79 - HG3 LYS+ 80 4.20 7 0.08 0.36 + +* + +++ # peak 588 # SUP 5.35 HN LEU 79 - HG2 LYS+ 80 # SUP 6.25 HN LEU 79 - HD2 LYS+ 80 # SUP 5.17 Upper HN LEU 50 - HB3 ARG+ 52 5.44 13 0.24 0.57 + + +*+++ + +++ ++ # peak 602 # SUP 0.57 Upper HN LEU 50 - HE ARG+ 52 5.50 8 0.08 0.23 + * + + + ++ + # peak 604 # SUP 0.57 Upper HB3 ASP- 62 - HN SER 63 3.91 10 0.16 0.39 + ++ +*+ ++ + + # peak 679 # SUP 3.25 Upper HN GLY 48 - HA1 GLY 49 4.76 11 0.12 0.38 + +*+++ + + + ++ # peak 694 # SUP 2.60 Upper HN LEU 66 - HA LYS+ 67 4.42 10 0.13 0.39 +++ +++++ +* # peak 716 # SUP 8.43 HB3 SER 63 - HN LEU 66 # SUP 2.15 Upper HN ARG+ 52 - HG LEU 66 4.49 13 0.25 0.57 ++ *+++++ + ++ ++ # peak 737 # SUP 1.99 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.43 8 0.08 0.14 ++ + * + + + + # peak 741 # SUP 3.62 Upper HB3 PHE 41 - HN ARG+ 52 5.38 7 0.08 0.46 + + ++ ++ * # peak 745 # SUP 1.68 HB2 PHE 41 - HN ARG+ 52 # SUP 0.75 HN ARG+ 52 - HB2 PHE 60 # SUP 0.77 Upper HN ARG+ 52 - HA TYR 59 5.12 10 0.17 0.54 * +++ +++++ + # peak 746 # SUP 1.14 Upper HN CYS 53 - HG2 ARG+ 78 4.57 20 0.45 0.97 +++++++++++++++++*++ # peak 755 # SUP 2.32 HN CYS 53 - QB ALA 55 # SUP 1.40 Upper HA PRO 43 - HN LEU 45 5.13 10 0.11 0.32 + ++++*+ ++ + # peak 789 # SUP 1.88 Upper HN ALA 55 - HN ALA 57 5.20 7 0.06 0.20 ++ + * + ++ # peak 801 # SUP 2.31 Upper HN THR 68 - HB3 HIS 69 5.50 6 0.10 0.39 + + * + + + # peak 856 # SUP 3.50 Upper HN GLY 49 - HB3 LEU 50 5.12 7 0.10 0.42 + + + +* ++ # peak 865 # SUP 4.56 Upper QD PHE 60 - HN ASP- 62 5.50 9 0.10 0.34 ++ + *++ + ++ # peak 888 # SUP 4.96 Upper HN PHE 41 - HB3 LYS+ 77 4.84 14 0.25 0.68 ++ + ++ ++++++++ * # peak 937 # SUP 1.85 Upper HN HIS 69 - HZ PHE 70 5.36 6 0.06 0.22 + * + + + + # peak 1234 # SUP 4.56 Upper HA GLU- 40 - HG3 ARG+ 78 3.75 6 0.08 0.34 ++ + + * + # peak 277 # SUP 2.89 Upper HB2 PHE 60 - HB3 ASN 65 2.66 16 0.37 0.71 ++ * ++++ +++++++++ # peak 553 # SUP 5.85 Upper HB3 SER 72 - HB3 LYS+ 73 3.62 20 0.40 0.67 ++++++++*+++++++++++ # peak 638 # SUP 2.21 HA SER 72 - HB3 LYS+ 73 # SUP 3.30 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.69 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.90 Upper HG LEU 45 - HD2 ARG+ 52 5.50 9 0.14 0.56 ++ + + + + + + * # peak 822 # SUP 0.41 HG LEU 45 - HB2 TYR 59 # SUP 0.60 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.71 19 0.49 1.12 + ++++++++*+++++++++ # peak 1201 # SUP 2.13 Upper HG LEU 45 - HB3 LEU 50 3.72 17 0.38 0.79 + ++++ ++++*+ ++++++ # peak 1256 # SUP 5.62 Upper HG LEU 45 - QD2 LEU 50 4.41 7 0.08 0.39 ++ * + +++ # peak 1260 # SUP 3.75 Upper HG LEU 45 - HG LEU 50 3.76 7 0.10 0.49 + * + + ++ + # peak 1272 # SUP 3.75 Upper HG LEU 45 - QD1 LEU 50 4.73 11 0.15 0.57 + *++ + +++++ + # peak 1341 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 4.34 6 0.07 0.33 * + + ++ + # peak 1346 # SUP 5.41 HA ALA 55 - HB3 LEU 66 # SUP 3.48 Upper HA LEU 54 - HB3 LEU 66 3.77 20 0.74 1.00 *+++++++++++++++++++ # peak 1349 # SUP 5.41 Upper HA LEU 79 - HA LYS+ 80 4.30 20 0.37 0.41 ++++++++*+++++++++++ # peak 1405 # SUP 5.39 HA LEU 79 - HA GLN 81 # SUP 1.69 Upper HA PHE 70 - QE PHE 70 4.12 20 0.65 0.84 ++++++++++++++*+++++ # peak 1512 # SUP 5.71 Upper HB2 PHE 41 - HN LEU 50 4.63 13 0.18 0.44 ++++ + ++ *+++ + + # peak 1616 # SUP 3.26 HB3 PHE 41 - HN LEU 50 # SUP 3.24 Upper HB2 LEU 66 - HA LYS+ 67 5.17 7 0.07 0.25 + *+ + + + + # peak 1646 # SUP 7.31 HB3 SER 63 - HB2 LEU 66 # SUP 1.38 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 7 0.09 0.27 + + + +* + + # peak 1705 # SUP 4.75 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.95 16 0.20 0.49 ++++++++++*+ + +++ # peak 1731 # SUP 3.59 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 14 0.28 0.69 +++++ +* +++ + + ++ # peak 1767 # SUP 3.05 HG LEU 50 - HB2 TYR 59 # SUP 0.94 Upper HB3 PRO 46 - HB3 TYR 59 5.50 11 0.19 0.59 +++++ ++ + + +* # peak 1770 # SUP 2.83 Upper HD2 ARG+ 58 - HB2 TYR 59 3.67 7 0.15 0.73 + + ++ + *+ # peak 1772 # SUP 5.13 HB2 CYS 53 - HB2 TYR 59 # SUP 2.53 HB2 TYR 59 - HB2 PHE 60 # SUP 3.46 Upper HD2 ARG+ 58 - HB3 TYR 59 3.88 14 0.38 0.80 +*+++ ++ ++++ + ++ # peak 1773 # SUP 5.28 HB3 TYR 59 - HB2 PHE 60 # SUP 4.81 HB2 CYS 53 - HB3 TYR 59 # SUP 2.19 Upper HN PHE 60 - HB3 ASN 65 4.46 7 0.10 0.32 + ++* + + + # peak 1787 # SUP 2.95 Upper HN ASP- 62 - HB2 ASN 65 5.40 7 0.12 0.46 + + + + *+ + # peak 1792 # SUP 0.75 Upper QD2 LEU 45 - QD TYR 59 5.50 6 0.07 0.45 + * ++ + + # peak 1906 # SUP 3.88 Upper HD2 ARG+ 58 - QD TYR 59 4.27 6 0.06 0.42 + + ++* + # peak 88 # SUP 5.83 QD TYR 59 - HB2 PHE 60 # SUP 3.57 HB2 CYS 53 - QD TYR 59 # SUP 2.58 Upper QD TYR 59 - HG2 ARG+ 78 5.17 18 0.35 0.61 +++++++++++++*++++ # peak 91 # SUP 1.64 Upper HB3 TYR 59 - QD PHE 60 4.62 18 0.29 0.64 ++++++ ++++ ++*+++++ # peak 109 # SUP 5.00 Upper HE1 HIS 69 - QD PHE 70 4.98 6 0.12 0.56 + + + + + * # peak 135 # SUP 1.93 Upper HG LEU 66 - QD PHE 70 5.19 11 0.18 0.77 ++ +* +++ + +++ # peak 139 # SUP 2.85 Upper QD1 LEU 66 - QD PHE 70 5.17 7 0.08 0.28 + + +*++ + # peak 141 # SUP 4.63 Upper QE PHE 60 - HN LEU 66 5.04 14 0.23 0.57 ++++*++++ ++ + ++ # peak 148 # SUP 2.22 Upper QE PHE 60 - HG LEU 66 5.23 10 0.19 0.72 + + + ++ + +* ++ # peak 157 # SUP 2.59 QE PHE 60 - QD1 ILE 61 # SUP 4.00 Upper HN LEU 66 - QE PHE 70 4.94 12 0.23 0.82 ++ + +*++++ + ++ # peak 166 # SUP 3.74 Upper HA LYS+ 67 - HZ PHE 70 4.07 20 0.73 1.21 +++*++++++++++++++++ # peak 178 # SUP 5.31 HA PHE 70 - HZ PHE 70 # SUP 4.91 Angle PSI ASP- 42 118.00 152.00 6 3.66 11.08 + * ++ ++ Angle PHI HIS 51 235.00 277.00 7 3.39 9.64 + * + +++ + Angle PSI HIS 51 112.00 150.00 13 6.53 18.07 +++ + ++* + + ++++ Angle PHI CYS 53 265.00 307.00 7 3.64 12.77 + + +++ * + Angle PSI LEU 54 313.00 343.00 10 4.35 8.73 ++++ ++ ++ *+ Angle PHI THR 64 280.00 300.00 16 9.59 18.67 ++++ +++++++ +++*+ Angle PSI THR 64 309.00 329.00 15 9.66 24.74 ++ +*+++ ++++ ++++ Angle PHI LEU 66 285.00 305.00 7 4.75 14.56 *+ + + + ++ Angle PHI THR 68 284.00 304.00 9 5.38 10.12 + +++ + +* + + Angle PSI THR 68 309.00 329.00 7 3.00 8.01 +* + ++ + + Angle PHI HIS 69 285.00 305.00 12 6.32 14.56 ++ +++++ + * +++ Angle PSI PHE 70 329.00 5.00 13 10.82 25.30 ++ +++++*++ + ++ Angle PSI LYS+ 77 308.00 328.00 9 4.87 7.71 + + ++ + * + ++ Angle PSI LEU 79 310.00 330.00 8 4.12 7.32 + + ++ + ++* Angle PHI LYS+ 80 286.00 306.00 6 3.91 7.59 + + *+ ++ 58 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.16 +/- 0.19 A (0.78..1.55 A) Average heavy atom RMSD to mean : 1.67 +/- 0.19 A (1.39..2.04 A)