Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.35 26 7.5 0.60 2 7.4 0.24 2 55.7 7.17 2 3.36 30 7.6 0.42 2 7.8 0.21 4 67.4 9.08 3 3.41 30 8.6 0.42 3 6.8 0.29 4 70.1 11.23 4 3.49 31 7.6 0.44 4 8.9 0.26 3 63.3 9.39 5 3.66 23 7.6 0.49 2 8.1 0.22 4 74.9 8.47 6 3.74 27 8.2 0.51 3 8.0 0.22 5 81.4 9.15 7 3.77 31 8.5 0.60 0 8.5 0.18 2 67.7 8.46 8 3.81 33 8.4 0.42 1 9.2 0.20 4 64.5 9.65 9 3.93 35 8.9 0.45 1 8.9 0.26 5 66.7 7.27 10 3.95 30 7.5 0.36 7 10.0 0.26 2 63.8 9.74 11 3.97 32 8.6 0.60 1 8.6 0.27 5 72.1 7.81 12 3.98 30 8.1 0.60 3 8.8 0.33 2 53.2 8.01 13 3.98 36 9.1 0.49 3 8.5 0.28 3 72.9 8.34 14 4.00 32 9.1 0.60 1 8.2 0.21 4 79.6 6.02 15 4.06 31 8.8 0.47 2 9.8 0.21 4 70.4 7.62 16 4.10 34 8.4 0.51 2 9.0 0.33 4 65.0 10.09 17 4.11 32 8.1 0.60 4 8.6 0.23 6 91.4 8.80 18 4.32 32 8.3 0.47 3 10.3 0.21 5 74.5 8.04 19 4.35 36 8.8 0.55 4 9.7 0.25 3 78.5 9.11 20 4.35 31 8.5 0.60 3 9.4 0.26 5 80.0 9.85 Ave 3.89 31 8.3 0.51 3 8.7 0.25 4 70.7 8.67 +/- 0.30 3 0.5 0.08 1 0.9 0.04 1 8.8 1.17 Min 3.35 23 7.5 0.36 0 6.8 0.18 2 53.2 6.02 Max 4.35 36 9.1 0.60 7 10.3 0.33 6 91.4 11.23 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 HA VAL 84 - HN GLU- 85 3.50 7 0.06 0.14 * + ++ + ++ # peak 18 # SUP 3.62 Upper HN ASP- 36 - HG2 PRO 37 4.36 10 0.08 0.16 ++*++ ++ + ++ # peak 93 # SUP 4.23 Upper HN ASP- 36 - HB3 PRO 37 4.64 17 0.42 0.60 ++++++*++ ++ ++ ++++ # peak 95 # SUP 4.95 Upper HB3 GLU- 93 - HN ARG+ 94 4.18 7 0.08 0.21 +* + + + ++ # peak 173 # SUP 4.55 Upper HN GLU- 90 - HG2 GLU- 93 4.37 6 0.04 0.13 * ++ +++ # peak 204 # SUP 1.63 Upper HN THR 64 - HA ASN 65 4.91 18 0.17 0.36 *++++++++++++++ ++ + # peak 248 # SUP 3.09 Upper HA PRO 86 - HN TYR 87 3.35 11 0.10 0.19 +* ++ + + +++ ++ # peak 251 # SUP 3.27 Upper HN PHE 60 - HB ILE 61 4.69 8 0.10 0.34 + + + + + * ++ # peak 325 # SUP 5.68 HG3 PRO 46 - HN PHE 60 # SUP 1.03 Upper HN ASN 38 - HB3 GLU- 40 4.44 7 0.06 0.24 ++ + ++ * + # peak 342 # SUP 1.09 Upper HB2 PHE 41 - HN HIS 51 5.50 18 0.19 0.35 +++++ ++++++*++++++ # peak 441 # SUP 2.17 HB3 PHE 41 - HN HIS 51 # SUP 2.61 Upper HN HIS 69 - HB3 PHE 70 5.07 6 0.06 0.18 + + ++ + * # peak 491 # SUP 5.15 Upper HN ASP- 42 - QD2 LEU 45 5.48 10 0.09 0.22 + *+ + + + ++ ++ # peak 504 # SUP 1.50 Upper HG3 ARG+ 78 - HN LYS+ 80 4.18 12 0.14 0.23 + + ++ ++++*+ + + # peak 551 # SUP 3.28 Upper QD1 LEU 50 - HN ARG+ 52 4.43 18 0.24 0.49 ++ +++ +++++*+++++++ # peak 737 # SUP 2.76 HN ARG+ 52 - QD2 LEU 82 # SUP 0.56 Upper HN CYS 53 - HB2 LEU 79 4.51 20 0.39 0.45 ++++++++*+++++++++++ # peak 755 # SUP 2.54 HN CYS 53 - QB ALA 57 # SUP 2.28 HN CYS 53 - QB ALA 55 # SUP 0.81 Upper HN CYS 53 - QD1 LEU 66 4.81 14 0.13 0.30 + + +++ +++ *+++++ # peak 764 # SUP 1.50 Upper HB3 GLU- 40 - HN ASP- 44 4.73 16 0.29 0.51 +++ + +++++++ +* +++ # peak 843 # SUP 1.42 Upper HN GLY 49 - HG LEU 50 5.34 10 0.11 0.32 ++ + * ++ + +++ # peak 872 # SUP 5.10 Upper HB3 PHE 60 - HN ASP- 62 4.68 12 0.11 0.33 +++ + +*+ ++ + ++ # peak 879 # SUP 5.87 Upper HN GLU- 91 - HG2 GLU- 93 4.39 16 0.20 0.31 +* ++++++++++++ ++ # peak 941 # SUP 1.09 Upper HN PHE 41 - HB2 ASP- 42 4.94 17 0.34 0.55 +++ + +++++++ ++++*+ # peak 1511 # SUP 3.25 Upper HB3 GLN 81 - HA GLN 89 4.52 8 0.08 0.24 ++ + + *++ + # peak 264 # SUP 0.75 Upper HB3 PRO 37 - HA GLU- 40 4.31 8 0.10 0.27 *++ ++ + ++ # peak 276 # SUP 1.00 Upper HA GLU- 40 - HB3 PRO 43 3.79 17 0.20 0.31 + ++++++++++++*+++ # peak 277 # SUP 1.52 HA GLU- 40 - HG3 PRO 43 # SUP 2.56 HG2 PRO 37 - HA GLU- 40 # SUP 3.13 Upper HG LEU 45 - HA LEU 50 4.42 10 0.12 0.25 *+ +++ +++++ # peak 316 # SUP 1.67 Upper HA PHE 41 - HD3 PRO 43 4.42 9 0.10 0.28 +++ + ++ * + + # peak 404 # SUP 2.05 Upper HB3 GLU- 93 - HG2 GLU- 93 2.45 7 0.08 0.28 * ++ + +++ # peak 570 # SUP 3.44 Upper HG LEU 45 - QD2 LEU 50 4.45 10 0.09 0.36 ++ *++ ++++ + # peak 1260 # SUP 1.67 Upper HN GLU- 40 - HB3 PHE 41 5.21 9 0.09 0.34 + + ++*+ +++ # peak 1618 # SUP 2.16 HN GLU- 40 - HB2 PHE 41 # SUP 2.35 Upper HG LEU 54 - HA LEU 82 4.02 17 0.16 0.28 +++ ++++++ +++++++* # peak 1682 # SUP 1.50 Upper HG3 ARG+ 78 - HG LEU 82 5.41 20 0.23 0.31 ++++*+++++++++++++++ # peak 1734 # SUP 0.98 Upper HN ASP- 62 - HB3 ASN 65 5.41 17 0.23 0.32 ++++++*+++++ ++ ++ + # peak 1791 # SUP 5.22 Upper HN GLN 89 - HG2 GLU- 93 5.50 6 0.07 0.37 + + * + ++ # peak 1839 # SUP 2.75 Upper HG2 ARG+ 52 - HB2 LEU 79 4.29 10 0.10 0.18 * ++ + +++ + + + # peak 1959 # SUP 2.62 Upper HB2 CYS 53 - QD PHE 70 5.50 12 0.12 0.27 +++ ++++*++ ++ # peak 2248 # SUP 2.00 Upper HB3 CYS 53 - QD PHE 70 5.21 20 0.22 0.34 ++++++++++++++++++*+ # peak 136 # SUP 2.00 Upper HN LEU 66 - QE PHE 70 4.52 15 0.15 0.25 *+ +++++ + +++ +++ + # peak 166 # SUP 3.31 QE PHE 70 - HN ARG+ 71 # SUP 6.84 HN ARG+ 58 - QE PHE 70 # SUP 1.26 Angle PSI CYS 53 118.00 150.00 20 8.38 11.23 ++*+++++++++++++++++ Angle PHI LEU 54 289.00 309.00 20 7.17 8.82 +++++++++++++++++++* Angle PSI LYS+ 76 310.00 330.00 12 5.36 8.04 +++ ++ + ++++* + Angle PHI LYS+ 77 285.00 305.00 7 4.11 5.90 + ++ + +*+ 37 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.57 +/- 0.18 A (0.34..0.86 A) Average heavy atom RMSD to mean : 1.09 +/- 0.18 A (0.85..1.40 A)