Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.41 33 11.0 0.94 5 8.8 0.39 1 56.8 5.06 2 6.62 29 9.8 0.71 12 10.2 0.34 3 66.8 8.98 3 6.73 41 11.7 0.73 7 9.9 0.51 1 60.8 7.20 4 6.75 32 10.4 0.64 9 10.7 0.32 3 67.1 15.91 5 6.80 39 11.3 0.67 6 9.5 0.38 5 78.1 8.35 6 6.87 34 11.2 0.90 7 9.9 0.33 1 45.6 5.61 7 6.88 31 11.7 0.69 7 9.1 0.35 6 114.3 9.47 8 6.92 39 12.5 0.76 6 9.8 0.35 2 76.4 8.59 9 7.14 39 12.8 0.73 9 9.5 0.28 3 66.6 7.65 10 7.36 44 14.0 0.74 5 9.2 0.35 5 89.6 12.69 11 7.64 40 13.2 1.04 4 9.9 0.30 2 59.3 6.25 12 7.65 47 13.7 0.65 7 11.0 0.29 6 99.2 15.21 13 7.65 35 11.9 0.82 9 10.7 0.34 1 51.0 5.31 14 8.21 44 14.0 0.75 6 11.0 0.31 6 89.3 10.50 15 8.24 40 13.1 0.68 9 11.5 0.33 5 81.9 12.72 16 8.27 35 13.7 1.01 4 10.1 0.41 2 60.1 6.64 17 8.31 47 14.2 0.76 6 11.4 0.30 9 115.5 14.61 18 8.53 44 14.0 0.73 12 12.2 0.36 2 60.5 6.31 19 8.63 44 14.3 0.98 7 12.8 0.45 2 70.5 8.07 20 8.88 39 13.8 0.87 8 11.6 0.50 2 48.3 7.66 Ave 7.53 39 12.6 0.79 7 10.4 0.36 3 72.9 9.14 +/- 0.76 5 1.4 0.12 2 1.1 0.06 2 19.7 3.29 Min 6.41 29 9.8 0.64 4 8.8 0.28 1 45.6 5.06 Max 8.88 47 14.3 1.04 12 12.8 0.51 9 115.5 15.91 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 ASP- 36 - HB3 ARG+ 78 4.61 7 0.08 0.28 + + + ++ * + # peak 93 # SUP 0.94 Upper HN ASP- 36 - HB3 PRO 37 4.91 6 0.07 0.21 + ++ ++ * # peak 95 # SUP 3.43 Upper HB3 PHE 41 - HN HIS 51 5.50 7 0.08 0.28 + + *+ ++ + # peak 441 # SUP 2.00 Upper HN HIS 75 - HB3 LYS+ 76 4.14 15 0.15 0.69 +++ ++*+ + +++ ++++ # peak 519 # SUP 4.61 Upper HG LEU 79 - HN LYS+ 80 5.09 15 0.21 0.42 ++ +++ ++++++++* + # peak 550 # SUP 7.28 Upper HN LEU 79 - HG LEU 79 4.28 18 0.19 0.33 +++ +++*++++++++ +++ # peak 585 # SUP 7.70 Upper HN CYS 53 - HB2 LEU 79 4.77 13 0.22 0.65 +++ *++ + ++++ ++ # peak 755 # SUP 4.23 Upper HB3 LEU 54 - HN ARG+ 78 4.10 6 0.06 0.19 + * + + + + # peak 774 # SUP 0.02 Upper HB3 ASP- 42 - HN LEU 45 5.50 7 0.11 0.48 + * + ++ + + # peak 791 # SUP 2.97 Upper HN PHE 41 - HB3 PHE 41 3.62 7 0.09 0.37 + ++ ++ + * # peak 930 # SUP 3.92 Upper HN PHE 41 - HB3 LYS+ 77 5.04 8 0.08 0.22 + ++ + + + *+ # peak 937 # SUP 0.75 Upper HN ALA 95 - HA ALA 96 4.72 12 0.11 0.25 + ++++ +++ * + ++ # peak 970 # SUP 1.00 Upper HN PHE 41 - HB2 ASP- 42 5.50 6 0.06 0.37 *+++ + + # peak 1511 # SUP 3.00 Upper HB3 GLU- 93 - HG2 GLU- 93 2.47 13 0.12 0.26 + + + +*+ ++ +++++ # peak 570 # SUP 3.26 Upper HA SER 72 - HB3 LYS+ 73 3.69 20 0.51 0.59 *+++++++++++++++++++ # peak 638 # SUP 2.82 Upper HB3 GLU- 91 - HA ALA 92 4.14 11 0.11 0.22 + + *+++ + + +++ # peak 683 # SUP 2.05 Upper HA GLU- 40 - HD3 LYS+ 80 4.81 7 0.10 0.48 + * + ++ ++ # peak 727 # SUP 1.05 Upper HB3 PRO 37 - HG3 PRO 43 2.80 6 0.06 0.43 + + + + * + # peak 763 # SUP 1.50 Upper HG3 PRO 43 - HB2 LYS+ 80 2.49 11 0.13 0.55 + + ++++* + + ++ # peak 765 # SUP 0.75 Upper HD3 PRO 46 - HB2 ARG+ 52 5.50 7 0.08 0.44 + *+ + +++ # peak 955 # SUP 0.75 Upper HD2 PRO 46 - HB2 ARG+ 52 4.99 6 0.08 0.23 + + +* + + # peak 956 # SUP 0.75 Upper HB2 ARG+ 52 - HB2 LEU 79 3.78 6 0.08 0.47 + * + + + + # peak 1201 # SUP 5.22 Upper QD2 LEU 54 - HA LEU 82 4.04 7 0.09 0.34 + + *++ ++ # peak 1361 # SUP 3.81 Upper HB3 HIS 69 - HB3 PHE 70 4.68 20 0.28 0.40 +++++*++++++++++++++ # peak 1506 # SUP 6.14 Upper HA PHE 70 - QE PHE 70 4.21 20 0.64 0.77 +++++++++++++++++++* # peak 1512 # SUP 5.63 Upper HA PHE 60 - HB ILE 61 5.50 18 0.26 0.40 + ++++ ++++*++++++++ # peak 1577 # SUP 5.55 Upper HG LEU 66 - HA LYS+ 67 4.67 17 0.31 0.54 +++++++* ++ +++++++ # peak 1647 # SUP 7.67 Upper HB3 ASP- 42 - HB3 LEU 45 5.50 7 0.06 0.24 +++ * + + + # peak 1703 # SUP 3.87 Upper HB3 LEU 54 - QB ALA 55 5.24 8 0.08 0.24 + ++ * + + ++ # peak 1721 # SUP 5.15 Upper HB3 PRO 46 - HB2 TYR 59 5.50 8 0.09 0.28 ++++ * + + + # peak 1771 # SUP 2.00 Upper HA HIS 51 - HG LEU 66 4.70 16 0.22 0.48 + + +++++++ *+ +++++ # peak 1897 # SUP 2.21 Upper HB2 HIS 69 - HN ARG+ 71 4.59 20 0.67 0.73 +++++*++++++++++++++ # peak 1947 # SUP 4.65 Upper HA SER 63 - HB3 LEU 66 4.56 12 0.37 0.98 ++ ++ + ++ + ++ + * # peak 1965 # SUP 3.17 Upper HB2 ASP- 42 - QD2 LEU 45 4.68 8 0.17 0.94 *+ + ++ +++ # peak 1996 # SUP 4.97 Upper QD1 LEU 45 - QE TYR 59 5.50 7 0.09 0.53 + + + + *+ + # peak 2002 # SUP 1.89 Upper HB2 HIS 51 - HB2 LEU 66 5.50 8 0.09 0.35 ++ * + + + + + # peak 2029 # SUP 1.95 Upper HB3 HIS 51 - HB2 LEU 66 5.50 7 0.07 0.23 + ++ + ++ * # peak 2032 # SUP 2.00 Upper HB THR 68 - HN PHE 70 4.48 20 0.57 0.73 ++++++++++++*+++++++ # peak 2036 # SUP 2.97 Upper QD1 LEU 45 - HD2 PRO 46 4.54 6 0.08 0.33 + ++ ++ * # peak 2055 # SUP 7.39 Upper HA LYS+ 76 - QD2 LEU 79 4.88 17 0.26 0.62 ++ ++++++++++++++ * # peak 2110 # SUP 2.24 Upper HB2 CYS 53 - QD PHE 70 5.50 6 0.09 0.57 + + + * ++ # peak 2248 # SUP 3.84 Upper HE1 HIS 69 - QD PHE 70 4.44 6 0.10 0.12 + +* ++ + # peak 42 # SUP 1.93 Upper QD TYR 59 - HB2 LEU 79 4.74 20 0.57 1.04 ++++++++++*+++++++++ # peak 91 # SUP 2.00 Upper QD PHE 60 - HG13 ILE 61 4.62 8 0.11 0.32 + * ++++ + + # peak 111 # SUP 6.87 Upper QD PHE 60 - QD1 LEU 66 4.21 8 0.06 0.25 + + + + +*+ + # peak 113 # SUP 6.90 Upper QE PHE 60 - HN LEU 66 4.62 7 0.08 0.26 + + + + * + + # peak 148 # SUP 2.72 Upper QE PHE 60 - HG LEU 66 4.79 6 0.07 0.38 * ++ + ++ # peak 157 # SUP 3.99 Upper QE PHE 60 - QD1 LEU 66 4.76 8 0.11 0.44 + + + ++++ * # peak 158 # SUP 4.63 Upper HN LEU 66 - QE PHE 70 4.53 20 0.33 0.79 ++++++++++++*+++++++ # peak 166 # SUP 2.55 Upper HA LYS+ 67 - QE PHE 70 3.62 12 0.20 0.49 ++ ++ * ++ + ++ + + # peak 170 # SUP 6.51 Upper HA2 GLY 49 - QE TYR 59 4.83 10 0.12 0.54 ++ + ++++ *+ + # peak 220 # SUP 2.00 Angle PHI LEU 54 289.00 309.00 8 3.59 7.20 * + + +++ ++ Angle PHI THR 64 280.00 300.00 8 4.69 14.61 + + + + ++ * + Angle PSI THR 64 309.00 329.00 6 3.34 12.69 ++ +* + + Angle PSI ASN 65 309.00 335.00 6 3.76 8.98 * + + + + + Angle PSI LEU 66 307.00 327.00 8 4.96 15.91 + * + + + ++ + 51 violated distance constraints. 5 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.71 +/- 0.16 A (0.52..1.18 A) Average heavy atom RMSD to mean : 1.33 +/- 0.15 A (1.10..1.65 A)