Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.21 31 12.8 0.74 5 8.3 0.37 3 85.1 7.78 2 7.70 39 13.6 0.72 8 8.7 0.31 7 106.4 8.99 3 7.78 36 13.5 0.70 5 8.5 0.33 7 109.9 8.74 4 7.90 39 13.5 0.68 8 9.2 0.32 7 102.5 9.12 5 7.91 39 14.0 0.72 9 8.9 0.28 5 82.8 8.10 6 7.91 42 13.3 0.76 10 9.9 0.30 6 111.6 10.43 7 8.12 44 14.7 0.69 6 8.8 0.42 9 99.9 9.74 8 8.13 43 14.5 0.71 8 9.6 0.28 9 105.7 8.93 9 8.16 35 13.1 0.98 9 9.6 0.44 7 103.6 9.94 10 8.24 45 15.1 0.70 7 9.4 0.33 5 105.6 8.70 11 8.25 40 14.2 0.68 8 9.5 0.31 10 108.6 8.80 12 8.33 37 13.2 0.67 9 9.7 0.47 8 100.5 8.75 13 8.46 49 14.3 0.73 8 8.7 0.35 11 160.1 12.42 14 8.46 42 14.1 0.71 8 9.7 0.43 8 114.9 9.35 15 8.49 37 14.5 0.76 8 8.7 0.30 9 129.0 8.96 16 8.51 45 14.3 0.93 11 9.1 0.33 6 103.9 9.20 17 8.66 40 13.6 0.79 6 8.9 0.38 7 110.3 12.14 18 8.71 48 14.9 0.71 6 9.8 0.31 6 107.5 8.23 19 8.73 42 13.8 0.98 8 10.9 0.45 7 119.7 9.36 20 8.74 43 14.7 0.74 12 10.5 0.31 7 105.5 10.34 Ave 8.22 41 14.0 0.75 8 9.3 0.35 7 108.7 9.40 +/- 0.39 4 0.6 0.09 2 0.6 0.06 2 15.4 1.16 Min 7.21 31 12.8 0.67 5 8.3 0.28 3 82.8 7.78 Max 8.74 49 15.1 0.98 12 10.9 0.47 11 160.1 12.42 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 PRO 37 4.76 9 0.20 0.51 +* ++ + + + ++ # peak 95 # SUP 4.87 Upper HN GLU- 90 - HG2 GLU- 93 4.48 7 0.08 0.31 + + + *++ + # peak 204 # SUP 3.05 Upper HN THR 64 - HA ASN 65 5.03 16 0.11 0.16 +++++ ++++ ++++ +*+ # peak 248 # SUP 2.94 Upper HN TYR 87 - HB3 GLU- 91 4.23 16 0.19 0.49 + ++++++ +++*+++ ++ # peak 267 # SUP 2.73 Upper HN PHE 60 - QE PHE 60 5.33 19 0.32 0.41 +++++++*+++++++ ++++ # peak 319 # SUP 4.94 Upper HN PHE 60 - HB ILE 61 4.81 10 0.09 0.27 + + ++ ++ +++* # peak 325 # SUP 5.02 HG3 PRO 46 - HN PHE 60 # SUP 0.95 Upper HN HIS 51 - HB2 PHE 60 4.42 16 0.16 0.29 + +++++*++ ++ +++++ # peak 441 # SUP 3.58 Upper HG LEU 79 - HN LYS+ 80 4.93 13 0.13 0.36 *+++ ++ ++++ ++ + # peak 550 # SUP 7.79 Upper HN ARG+ 58 - HG2 LYS+ 76 5.12 19 0.24 0.52 +++++*++++++ +++++++ # peak 657 # SUP 0.75 Upper HN LEU 66 - HG2 LYS+ 67 5.43 7 0.08 0.30 ++ + + + * + # peak 725 # SUP 5.45 HB2 LEU 54 - HN LEU 66 # SUP 2.13 HB3 LEU 54 - HN LEU 66 # SUP 2.19 Upper HN CYS 53 - QB ALA 57 4.62 20 0.38 0.58 ++++*+++++++++++++++ # peak 755 # SUP 4.46 HN CYS 53 - QB ALA 55 # SUP 1.55 Upper HN ALA 55 - HN ALA 57 5.25 20 0.38 0.41 +++*++++++++++++++++ # peak 801 # SUP 3.44 HN ALA 55 - HN LYS+ 67 # SUP 2.58 Upper HN TYR 59 - HB2 PHE 60 5.24 20 0.46 0.58 ++++++++++++*+++++++ # peak 821 # SUP 6.23 Upper HN ASP- 44 - HG LEU 45 5.27 6 0.06 0.26 ++ + + *+ # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.50 6 0.08 0.18 + + ++ *+ # peak 873 # SUP 1.50 Upper HA PHE 60 - HN ASP- 62 4.30 18 0.16 0.25 + ++++++++++*++++++ # peak 887 # SUP 6.19 Upper HN GLU- 91 - HG2 GLU- 93 4.50 7 0.10 0.36 +* + + + ++ # peak 941 # SUP 1.13 Upper QD2 LEU 54 - HN LEU 66 4.91 19 0.30 0.56 ++++++++ ++++++++*++ # peak 1518 # SUP 2.23 Upper HB3 PRO 37 - HA GLU- 40 4.25 14 0.19 0.43 + +++*++ ++++ + + + # peak 276 # SUP 1.50 Upper HG LEU 45 - HA LEU 50 4.36 6 0.09 0.44 + + +* + + # peak 316 # SUP 1.60 Upper HA PHE 41 - HD3 PRO 43 4.37 20 0.68 0.72 +*++++++++++++++++++ # peak 404 # SUP 1.77 Upper HG3 PRO 37 - HD3 PRO 43 3.41 7 0.08 0.16 ++ ++ *+ + # peak 410 # SUP 1.78 Upper HB3 GLU- 93 - HG2 GLU- 93 2.42 9 0.10 0.22 ++ + ++ + + +* # peak 570 # SUP 3.50 Upper HB3 PRO 37 - HG3 PRO 43 2.74 11 0.10 0.21 ++ +++ +* ++ ++ # peak 763 # SUP 2.96 Upper HA LEU 54 - HB3 LEU 66 3.76 20 0.74 0.98 ++++++++++++++++++*+ # peak 1349 # SUP 5.76 Upper HB3 HIS 69 - HB3 PHE 70 4.58 20 0.50 0.59 *+++++++++++++++++++ # peak 1506 # SUP 5.52 HB3 PHE 70 - HB2 HIS 75 # SUP 2.50 HB3 PHE 70 - HB3 HIS 75 # SUP 2.44 Upper HA PHE 70 - QE PHE 70 4.11 20 0.49 0.64 ++++++++++++++++*+++ # peak 1512 # SUP 5.28 Upper HB3 ARG+ 58 - HG2 LYS+ 76 4.46 10 0.11 0.35 + + ++++ * +++ # peak 1519 # SUP 0.75 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 8 0.08 0.23 + ++ * ++ + + # peak 1529 # SUP 3.65 Upper HB3 PRO 46 - HA1 GLY 49 5.50 6 0.07 0.38 + + * + ++ # peak 1547 # SUP 2.19 HB3 PRO 46 - HA ILE 61 # SUP 0.71 Upper HG12 ILE 61 - HA ASN 65 5.50 16 0.16 0.36 + +++++*+ +++ +++++ # peak 1584 # SUP 2.74 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 7 0.07 0.17 * ++ + + ++ # peak 1768 # SUP 2.55 Upper HN GLN 89 - HB3 GLU- 93 5.17 8 0.10 0.28 *+ + ++ + ++ # peak 1855 # SUP 2.40 Upper HG LEU 66 - QD PHE 70 4.66 20 0.60 0.70 +++++++++*++++++++++ # peak 1902 # SUP 3.80 HG LEU 66 - HN HIS 69 # SUP 5.44 Upper HG3 ARG+ 52 - QB ALA 57 4.44 6 0.05 0.24 ++ * + + + # peak 1957 # SUP 3.00 Upper HA SER 63 - HB3 LEU 66 4.46 16 0.17 0.31 ++++++++ ++++++ +* # peak 1965 # SUP 4.86 Upper QD2 LEU 45 - HA2 GLY 49 5.12 7 0.09 0.31 + + + + * ++ # peak 1998 # SUP 3.04 Upper HD3 ARG+ 52 - QB ALA 57 4.62 12 0.09 0.19 +++* + +++ ++ + + # peak 2133 # SUP 2.70 Upper HB3 CYS 53 - HB3 LEU 66 5.50 13 0.15 0.42 +++ ++ ++++ +++ * # peak 2237 # SUP 5.62 Upper HB2 CYS 53 - HZ PHE 70 5.50 17 0.20 0.33 +++++++*++++ ++ +++ # peak 2241 # SUP 2.52 Upper HB2 CYS 53 - QD PHE 70 5.50 19 0.45 0.60 +++++++++++*++++ +++ # peak 2248 # SUP 3.90 Upper QD TYR 59 - HB2 PHE 60 4.22 20 0.60 0.73 ++++++++++++*+++++++ # peak 84 # SUP 5.18 HB2 CYS 53 - QD TYR 59 # SUP 2.44 Upper HG LEU 66 - QD PHE 70 5.16 20 0.52 0.68 +++++++++*++++++++++ # peak 139 # SUP 3.80 Upper QD1 LEU 66 - QD PHE 70 5.14 13 0.13 0.28 ++++++ + ++ * + + + # peak 141 # SUP 5.21 Upper QE PHE 60 - HZ PHE 70 5.50 18 0.24 0.43 +++++++*+++++ ++ +++ # peak 174 # SUP 3.17 Upper QD PHE 60 - HZ PHE 70 5.50 19 0.33 0.59 +++++++++++++++* +++ # peak 175 # SUP 2.19 Upper HA LYS+ 67 - HZ PHE 70 3.74 20 0.40 0.72 ++++++++++++++++*+++ # peak 178 # SUP 4.96 HA PHE 70 - HZ PHE 70 # SUP 3.72 Angle PHI ASP- 42 231.00 279.00 13 5.92 8.74 *+ +++ + ++ +++++ Angle PSI ASP- 42 118.00 152.00 20 8.44 9.83 ++++++++++++++++*+++ Angle PHI CYS 53 265.00 307.00 11 4.42 8.04 ++++ + +*+++ + Angle PSI CYS 53 118.00 150.00 8 4.88 9.94 + + + * + + ++ Angle PHI ALA 55 283.00 303.00 13 5.51 12.14 + + ++++++ ++* ++ Angle PHI ARG+ 58 210.00 254.00 17 7.74 12.42 +++++++++++* ++++ + Angle PSI ARG+ 58 142.00 170.00 6 4.29 8.54 + + + ++ * Angle PSI LEU 66 307.00 327.00 17 5.63 7.68 ++++++++ ++++*+ ++ + Angle PHI GLU- 93 284.00 304.00 9 3.58 8.03 ++ + ++ + * ++ 47 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.74 +/- 0.26 A (0.36..1.32 A) Average heavy atom RMSD to mean : 1.32 +/- 0.28 A (0.83..1.98 A)