Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.90 28 9.7 0.73 4 6.3 0.29 3 75.8 8.25 2 5.33 34 11.1 0.74 3 6.5 0.23 4 81.1 11.71 3 5.38 24 8.1 1.35 2 6.0 0.29 6 82.1 8.16 4 5.77 32 10.6 0.86 5 7.5 0.33 5 77.2 10.47 5 5.82 33 10.5 0.90 2 7.7 0.34 5 72.3 9.24 6 5.88 35 10.8 0.73 2 7.2 0.25 6 93.0 13.08 7 5.94 28 9.6 1.00 3 8.2 0.27 2 61.7 9.64 8 5.99 32 11.0 0.73 4 7.5 0.29 4 85.9 7.66 9 6.07 25 8.6 1.36 5 7.1 0.30 5 71.5 8.81 10 6.15 40 11.4 0.72 4 7.9 0.30 6 86.7 10.18 11 6.25 30 11.3 0.77 5 7.3 0.26 6 69.4 9.38 12 6.74 33 10.0 1.01 2 7.7 0.36 7 109.2 15.65 13 6.80 40 11.8 0.97 0 7.8 0.19 6 91.7 11.97 14 6.82 38 12.4 0.71 2 8.4 0.29 3 82.1 11.65 15 6.87 32 11.2 1.32 0 6.5 0.17 8 122.0 10.29 16 7.10 33 11.3 0.70 10 8.9 0.31 8 98.1 15.82 17 7.13 32 10.8 1.32 8 7.8 0.26 8 89.7 8.84 18 7.26 34 11.0 1.23 4 8.2 0.44 10 98.0 8.45 19 7.37 28 10.7 1.02 4 7.5 0.27 7 109.1 13.19 20 7.88 39 12.1 1.32 7 8.5 0.35 8 99.3 11.07 Ave 6.37 33 10.7 0.97 4 7.5 0.29 6 87.8 10.68 +/- 0.76 4 1.0 0.25 2 0.7 0.06 2 14.8 2.30 Min 4.90 24 8.1 0.70 0 6.0 0.17 2 61.7 7.66 Max 7.88 40 12.4 1.36 10 8.9 0.44 10 122.0 15.82 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 4.81 13 0.12 0.27 + +++ ++++ +*+ ++ # peak 255 # SUP 3.23 Upper HN PHE 60 - HN ASN 65 5.50 19 0.28 0.50 +++++++++*+++++++ ++ # peak 324 # SUP 2.96 Upper HN ASN 65 - QG2 THR 68 4.66 9 0.19 0.77 + + * ++ +++ + # peak 421 # SUP 2.06 Upper QD1 LEU 66 - HN HIS 69 5.50 10 0.11 0.34 + +*+ + ++++ + # peak 494 # SUP 5.56 Upper HN LYS+ 67 - HA HIS 75 5.50 7 0.07 0.21 ++ + + * ++ # peak 574 # SUP 0.02 Upper HN LEU 79 - HB2 LYS+ 80 3.36 20 0.71 0.76 ++++++++++++++*+++++ # peak 581 # SUP 6.11 Upper HG3 ARG+ 78 - HN LEU 79 4.71 7 0.06 0.24 ++ + + *++ # peak 582 # SUP 5.48 Upper HN LYS+ 76 - HG3 LYS+ 76 4.33 9 0.08 0.22 ++ * + + + ++ + # peak 608 # SUP 4.90 Upper HB2 SER 72 - HN LYS+ 76 5.50 14 0.15 0.33 ++++++ ++ +*+ +++ # peak 619 # SUP 2.00 Upper HN ARG+ 71 - HB2 SER 72 5.12 16 0.24 0.47 ++++++++ ++ ++ ++*+ # peak 646 # SUP 2.77 Upper HN ARG+ 58 - HG3 ARG+ 58 4.41 6 0.06 0.21 + ++ +* + # peak 651 # SUP 4.57 Upper HN GLY 48 - HA1 GLY 49 4.88 6 0.09 0.27 + + + *+ + # peak 694 # SUP 2.79 Upper HN LEU 66 - HA LYS+ 67 4.53 20 0.44 0.70 +++++++++++++++*++++ # peak 716 # SUP 8.18 Upper HN ARG+ 52 - HG LEU 66 4.60 7 0.07 0.21 ++ + +* ++ # peak 737 # SUP 1.99 Upper HN CYS 53 - QB ALA 55 4.69 20 0.40 0.61 ++++++++++*+++++++++ # peak 755 # SUP 1.25 Upper HA PRO 43 - HN LEU 45 5.26 7 0.07 0.26 + +*+ + ++ # peak 789 # SUP 1.89 Upper HN ALA 55 - HN ALA 57 5.33 7 0.06 0.14 ++ + + +* + # peak 801 # SUP 2.31 Upper HN ASP- 44 - HG LEU 45 5.35 8 0.07 0.21 + ++ ++ + +* # peak 844 # SUP 3.78 Upper HN PHE 41 - HB3 LYS+ 77 4.96 7 0.09 0.25 + + + * ++ + # peak 937 # SUP 1.43 Upper HN HIS 69 - HZ PHE 70 5.49 15 0.18 0.35 ++* ++ +++ + +++ +++ # peak 1234 # SUP 4.15 Upper HA ARG+ 52 - HG2 ARG+ 78 5.50 14 0.19 0.67 + ++++ ++++* ++ ++ # peak 1210 # SUP 1.96 Upper HG LEU 45 - HB3 LEU 50 3.91 7 0.10 0.50 * + + ++ + + # peak 1256 # SUP 5.62 Upper HA LEU 54 - HB3 LEU 66 3.96 20 0.68 1.02 ++++++++++++++++++*+ # peak 1349 # SUP 4.97 Upper HA LEU 79 - HA LYS+ 80 4.52 20 0.32 0.38 ++++++++++++++*+++++ # peak 1405 # SUP 5.22 Upper HB3 HIS 69 - HB3 PHE 70 4.83 20 0.30 0.53 ++++++++++++*+++++++ # peak 1506 # SUP 6.33 Upper HA PHE 70 - QE PHE 70 4.34 20 0.39 0.53 ++++++++++++++*+++++ # peak 1512 # SUP 5.27 Upper HB2 PHE 41 - HN LEU 50 4.87 8 0.10 0.26 + +++ + + + * # peak 1616 # SUP 2.98 Upper HB2 LEU 66 - HA LYS+ 67 4.37 6 0.39 1.36 + * + ++ + # peak 1646 # SUP 7.08 Upper QB ALA 55 - HB3 LEU 66 5.40 12 0.17 0.50 ++ +++++ +++ + * # peak 1721 # SUP 3.45 Upper HD2 ARG+ 58 - HB3 TYR 59 4.08 19 0.34 0.54 ++++++++*++++++++ ++ # peak 1773 # SUP 5.50 Upper HN PHE 60 - HB3 ASN 65 4.69 7 0.07 0.18 ++ + + + + * # peak 1787 # SUP 2.96 Upper QD2 LEU 45 - HA2 GLY 49 5.40 7 0.09 0.23 +* ++ + + + # peak 1897 # SUP 1.91 Upper QD2 LEU 45 - QD TYR 59 5.50 7 0.09 0.26 + + * + ++ + # peak 1906 # SUP 3.84 Upper HB2 ARG+ 52 - QD TYR 59 5.12 6 0.07 0.19 + *+ + ++ # peak 90 # SUP 2.60 Upper QD1 LEU 45 - QD TYR 59 5.44 11 0.10 0.26 + ++ + + +*+++ + # peak 93 # SUP 3.84 Upper HB3 TYR 59 - QD PHE 60 4.68 18 0.23 0.40 ++++++++ *+++++++++ # peak 109 # SUP 4.22 Upper QD PHE 60 - HB2 LEU 66 5.45 13 0.20 0.47 *+ +++++ ++++ + + # peak 112 # SUP 1.66 Upper HG LEU 66 - QD PHE 70 5.26 14 0.35 0.62 ++ +++++ ++*++ + + # peak 139 # SUP 2.27 Upper QE PHE 60 - HN LEU 66 5.11 7 0.10 0.42 + ++ + +* + # peak 148 # SUP 0.75 Upper HA LYS+ 67 - HZ PHE 70 5.50 15 0.19 0.52 ++ ++++* +++ + +++ + # peak 178 # SUP 5.19 Angle PHI THR 64 280.00 300.00 10 4.80 11.79 + +* + ++++++ Angle PSI THR 64 309.00 329.00 12 4.97 7.66 ++++ * + ++++++ Angle PHI LEU 66 285.00 305.00 13 6.51 13.19 ++ +++++ + ++++ * Angle PHI HIS 69 285.00 305.00 13 5.49 8.98 ++ +++ ++ *+ +++ + Angle PSI PHE 70 329.00 5.00 6 3.07 15.82 +++ + *+ Angle PHI LYS+ 73 291.00 311.00 6 3.31 8.28 + + *++ + Angle PHI LEU 79 285.00 305.00 14 6.60 10.47 +*+ ++++++++ ++ + Angle PSI LEU 79 310.00 330.00 6 3.13 7.50 ++ + * ++ 40 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.97 +/- 0.22 A (0.65..1.40 A) Average heavy atom RMSD to mean : 1.56 +/- 0.28 A (1.19..2.15 A)