Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.70 27 9.6 0.98 0 4.1 0.20 1 56.1 9.14 2 4.86 25 9.0 0.98 4 4.0 0.28 5 62.3 8.49 3 5.17 34 10.5 1.06 0 4.3 0.20 2 67.6 8.86 4 5.20 29 10.0 1.05 0 3.3 0.19 2 49.1 8.53 5 5.20 24 9.7 1.00 1 3.0 0.21 1 46.5 9.57 6 5.26 29 10.0 0.95 2 4.5 0.24 5 81.6 9.04 7 5.36 28 9.6 0.97 4 5.3 0.27 5 78.3 10.14 8 5.39 31 10.4 0.97 0 5.5 0.18 5 77.0 8.47 9 5.44 30 10.6 1.00 1 3.8 0.21 1 45.4 9.21 10 5.45 31 9.8 1.01 3 5.1 0.27 6 86.8 10.88 11 5.45 34 10.1 1.05 0 5.1 0.18 5 62.3 8.57 12 5.58 30 10.5 0.97 2 4.8 0.33 3 60.6 13.12 13 5.81 29 11.2 0.95 2 3.6 0.21 4 68.8 7.54 14 5.91 32 10.6 0.92 1 4.8 0.35 5 71.0 10.78 15 6.15 30 10.9 1.01 2 3.8 0.36 2 50.6 11.37 16 6.19 31 10.0 0.98 5 6.0 0.29 9 103.2 11.57 17 6.50 36 12.0 0.99 1 6.2 0.21 5 85.4 10.02 18 6.51 38 12.4 1.00 0 6.5 0.19 6 81.6 8.99 19 6.61 34 11.6 1.22 1 5.7 0.21 6 77.7 11.27 20 6.62 37 12.0 1.28 2 5.8 0.27 5 75.6 13.92 Ave 5.67 31 10.5 1.02 2 4.8 0.24 4 69.4 9.97 +/- 0.57 4 0.9 0.09 1 1.0 0.06 2 14.9 1.61 Min 4.70 24 9.0 0.92 0 3.0 0.18 1 45.4 7.54 Max 6.62 38 12.4 1.28 5 6.5 0.36 9 103.2 13.92 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 HB2 PHE 60 - HN ASN 65 4.10 18 0.26 0.56 ++++++++++ +++++++* # peak 412 # SUP 4.02 Upper HN ASN 65 - HD22 ASN 65 4.68 10 0.14 0.36 + +++ + ++ *++ # peak 417 # SUP 4.93 Upper HN ASN 65 - QG2 THR 68 4.64 8 0.09 0.49 + + + + * +++ # peak 421 # SUP 2.13 Upper QD1 LEU 66 - HN HIS 69 3.36 16 0.51 0.92 +++ +++ ++++* +++++ # peak 494 # SUP 3.76 Upper HN ASP- 42 - QD2 LEU 45 3.18 9 0.10 0.26 ++ + +++ + *+ # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 4.06 20 0.17 0.30 ++++++++++++++++*+++ # peak 519 # SUP 3.62 Upper HG3 ARG+ 78 - HN LEU 79 4.69 19 0.18 0.27 +++++++++* +++++++++ # peak 582 # SUP 5.53 Upper HN ARG+ 58 - HG3 ARG+ 58 4.40 9 0.08 0.20 ++ + + + *+++ # peak 651 # SUP 4.58 Upper HN LEU 66 - HA LYS+ 67 4.51 20 0.45 0.73 ++++++++++++*+++++++ # peak 716 # SUP 6.33 Upper HN LEU 66 - QD1 LEU 66 3.20 6 0.21 0.81 ++ + + * + # peak 722 # SUP 6.53 Upper HN LEU 66 - HG2 LYS+ 67 5.50 6 0.06 0.14 *+ + ++ + # peak 725 # SUP 4.59 Upper HN ARG+ 52 - QD TYR 59 5.50 11 0.12 0.32 + + +++ + ++*++ # peak 748 # SUP 1.46 Upper HN CYS 53 - HG2 ARG+ 78 4.68 9 0.12 0.25 ++ +++ ++ +* # peak 755 # SUP 2.53 Upper HG LEU 54 - HN ALA 55 5.13 7 0.06 0.22 + ++ + + *+ # peak 799 # SUP 4.79 Upper HN TYR 59 - HB2 PHE 60 5.30 20 0.38 0.49 ++++++++++++*+++++++ # peak 821 # SUP 4.34 Upper HN ASP- 44 - HG LEU 45 5.34 6 0.05 0.23 + * + + + + # peak 844 # SUP 3.65 Upper QD2 LEU 45 - HN GLY 49 3.19 11 0.12 0.35 + ++ ++ *++ + + + # peak 868 # SUP 1.72 Upper HN PHE 41 - HG3 ARG+ 78 4.82 14 0.14 0.30 +++++ + +++ ++++* # peak 934 # SUP 1.91 Upper HE ARG+ 58 - HB2 PHE 60 4.88 9 0.10 0.39 +++ ++++ *+ # peak 1172 # SUP 0.38 Upper HA LEU 54 - HG3 ARG+ 78 3.46 16 0.18 0.40 + ++++++++ +++*+++ # peak 238 # SUP 2.96 Upper HA LEU 66 - HB3 LYS+ 67 5.40 11 0.12 0.22 +*+ ++ ++ ++ ++ # peak 944 # SUP 5.44 Upper QD2 LEU 66 - HB3 LYS+ 67 5.43 10 0.22 0.68 + +++ + +* + ++ # peak 1167 # SUP 4.99 Upper HG LEU 45 - HB3 LEU 50 3.90 10 0.12 0.43 + + ++ ++++ *+ # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.51 20 0.22 0.28 +++++++++*++++++++++ # peak 1405 # SUP 4.80 Upper HB3 HIS 69 - HB3 PHE 70 4.81 20 0.23 0.52 +++++++++++++++++++* # peak 1506 # SUP 5.34 Upper HA PHE 70 - QE PHE 70 4.33 19 0.21 0.30 ++++++++*++++++ ++++ # peak 1512 # SUP 5.43 Upper HA PHE 60 - HB ILE 61 3.40 20 0.87 1.28 +++++++++++++++++++* # peak 1577 # SUP 3.93 Upper HG12 ILE 61 - HA ASP- 62 5.50 20 0.97 1.05 +++*++++++++++++++++ # peak 1583 # SUP 3.82 Upper HG12 ILE 61 - HA ASN 65 5.50 19 0.29 0.43 +++++++++++++*++++ + # peak 1584 # SUP 0.57 Upper HD2 ARG+ 58 - HB2 TYR 59 3.85 19 0.28 0.36 ++++++++++++++++*++ # peak 1772 # SUP 6.50 Upper HD2 ARG+ 58 - HB3 TYR 59 4.07 20 0.50 0.73 ++++++++++++++*+++++ # peak 1773 # SUP 6.04 Upper QD PHE 60 - QD1 LEU 66 4.35 10 0.10 0.29 + +++ ++ + ++* # peak 113 # SUP 3.08 Upper HG LEU 66 - QD PHE 70 4.92 10 0.18 0.55 + +*+ + + ++ ++ # peak 139 # SUP 2.77 Upper QE PHE 60 - HN LEU 66 4.78 8 0.10 0.34 + + + ++ ++ * # peak 148 # SUP 2.93 Upper HN LEU 66 - QE PHE 70 4.68 20 0.35 0.73 +++++++++++++++++*++ # peak 166 # SUP 3.07 Upper HB3 HIS 69 - HZ PHE 70 4.93 15 0.17 0.34 +++++ + ++ ++ +* +++ # peak 179 # SUP 3.07 Upper QD1 LEU 45 - QE TYR 59 4.66 6 0.06 0.26 + * + + ++ # peak 228 # SUP 0.75 Angle PHI TYR 59 206.00 254.00 19 9.10 13.12 +++++++++++*+++++++ Angle PSI PHE 60 142.00 176.00 8 4.00 6.97 + *+ + ++ + + Angle PSI THR 64 309.00 329.00 6 3.74 9.48 + + + + + * Angle PSI ASN 65 309.00 335.00 6 2.97 6.67 + + ++ *+ Angle PHI LEU 66 285.00 305.00 7 3.55 11.27 + + + + ++* Angle PSI LEU 66 307.00 327.00 8 3.94 8.37 + + + ++ *++ Angle PSI THR 68 309.00 329.00 10 4.50 11.57 + +++ ++ + *++ 37 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.04 +/- 0.23 A (0.64..1.64 A) Average heavy atom RMSD to mean : 1.65 +/- 0.24 A (1.34..2.20 A)