Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.84 28 11.1 2.37 4 4.9 0.25 5 77.0 9.42 2 10.08 26 11.0 2.37 3 4.9 0.28 6 82.5 11.69 3 10.08 26 11.0 2.37 4 5.4 0.29 4 78.2 8.85 4 10.33 38 12.6 2.47 0 4.7 0.17 2 51.6 9.47 5 10.35 32 11.4 2.47 1 5.1 0.30 3 55.9 8.37 6 10.37 32 11.3 2.38 6 5.5 0.27 6 86.8 9.97 7 10.46 30 11.1 2.39 3 5.4 0.30 5 82.8 9.51 8 10.50 28 11.0 2.37 3 5.4 0.25 4 85.9 11.66 9 10.52 32 11.2 2.41 2 6.1 0.27 5 80.0 15.31 10 10.59 33 11.3 2.39 3 5.7 0.29 5 76.3 12.90 11 10.70 32 11.5 2.37 1 5.5 0.24 6 80.8 11.82 12 10.74 30 12.0 2.36 1 5.4 0.22 7 97.1 13.67 13 10.79 29 11.0 2.39 2 5.9 0.22 6 88.5 11.07 14 10.85 28 10.4 2.40 3 6.0 0.23 7 98.4 14.33 15 10.93 30 11.7 2.40 5 6.3 0.29 5 77.6 9.06 16 10.95 33 12.3 2.37 3 5.7 0.23 6 81.4 12.09 17 10.98 36 12.1 2.41 3 6.3 0.28 5 74.8 12.29 18 11.18 35 12.9 2.38 3 5.0 0.26 5 79.5 12.84 19 11.20 22 11.6 2.38 4 6.1 0.33 4 91.4 11.61 20 11.28 46 13.9 2.34 3 7.6 0.41 7 100.1 7.74 Ave 10.64 31 11.6 2.39 3 5.6 0.27 5 81.3 11.18 +/- 0.39 5 0.8 0.03 1 0.6 0.05 1 11.7 2.02 Min 9.84 22 10.4 2.34 0 4.7 0.17 2 51.6 7.74 Max 11.28 46 13.9 2.47 6 7.6 0.41 7 100.1 15.31 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 HB3 TYR 59 - HN ILE 61 4.97 19 0.29 0.53 ++++++++++++++++++ * # peak 461 # SUP 3.13 HN ILE 61 - HB2 HIS 69 # SUP 0.54 Upper QD1 LEU 66 - HN HIS 69 3.30 20 0.96 1.15 +++++++++++++*++++++ # peak 494 # SUP 3.71 Upper HN ASP- 42 - QD2 LEU 45 3.13 8 0.08 0.27 + * ++++ ++ # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 4.00 20 0.18 0.25 ++++++++++++++++++*+ # peak 519 # SUP 5.01 HN HIS 75 - HB3 LYS+ 77 # SUP 3.88 Upper HG3 ARG+ 78 - HN LEU 79 4.62 20 0.23 0.47 +++++++++++++++++++* # peak 582 # SUP 5.80 Upper HN LEU 79 - HG LEU 79 4.13 9 0.10 0.31 * + + + + + ++ + # peak 585 # SUP 7.79 Upper HN LEU 79 - QD1 LEU 79 3.01 6 0.06 0.19 + + + + +* # peak 586 # SUP 7.29 Upper HN LEU 50 - HB3 ARG+ 52 5.47 6 0.06 0.25 + +* ++ + # peak 602 # SUP 0.57 Upper HN SER 72 - HA HIS 75 5.50 13 0.11 0.20 ++++ + +*++ +++ + # peak 634 # SUP 2.47 Upper HN ARG+ 58 - QE PHE 60 5.50 17 0.18 0.56 +++*+ + ++++++++++ + # peak 663 # SUP 4.27 Upper HN GLY 47 - HA ILE 61 5.50 6 0.08 0.39 +*+ + + + # peak 707 # SUP 0.74 HN GLY 47 - HA1 GLY 49 # SUP 1.00 Upper HN LEU 66 - HA LYS+ 67 4.44 20 0.49 0.59 ++++++*+++++++++++++ # peak 716 # SUP 6.57 HN LEU 66 - HA THR 68 # SUP 2.03 Upper HN LEU 66 - HG2 LYS+ 67 5.41 6 0.07 0.16 + * +++ + # peak 725 # SUP 4.82 Upper HN CYS 53 - HG2 ARG+ 78 4.60 16 0.16 0.35 + ++++++++ *+++ ++ + # peak 755 # SUP 2.39 HN CYS 53 - QB ALA 55 # SUP 1.33 Upper HN LEU 45 - QD1 LEU 45 2.63 6 0.05 0.21 ++ ++* + # peak 783 # SUP 5.63 Upper HN TYR 59 - HB2 PHE 60 5.22 19 0.25 0.38 +++++++++++++++++*+ # peak 821 # SUP 7.42 Upper QD2 LEU 45 - HN GLY 49 3.14 7 0.11 0.46 + ++++ * + # peak 868 # SUP 1.73 Upper HA PRO 46 - HN GLY 49 5.50 6 0.07 0.42 + ++ + *+ # peak 871 # SUP 2.08 Upper HN PHE 41 - HG3 ARG+ 78 4.74 19 0.20 0.31 ++++++++++++++*++++ # peak 934 # SUP 1.90 Upper HE ARG+ 58 - HB2 PHE 60 4.80 16 0.20 0.39 +++ *++++ +++++++ + # peak 1172 # SUP 1.07 Upper HA LEU 54 - HG3 ARG+ 78 3.38 19 0.26 0.57 +++++++++++++++++*+ # peak 238 # SUP 0.02 HG3 ARG+ 78 - HA GLN 81 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 3.71 6 0.07 0.15 ++* + + + # peak 638 # SUP 2.47 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.33 HA SER 72 - HB3 LYS+ 73 # SUP 3.18 Upper HA LEU 66 - HB3 LYS+ 67 3.12 20 2.39 2.47 +++*++++++++++++++++ # peak 944 # SUP 5.30 Upper HA ARG+ 52 - HG2 ARG+ 78 5.50 6 0.07 0.22 ++ * + + + # peak 1210 # SUP 2.16 Upper HG LEU 45 - HB3 LEU 50 3.81 8 0.11 0.35 + ++ ++ + *+ # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.40 20 0.23 0.27 ++++++*+++++++++++++ # peak 1405 # SUP 5.39 HA LEU 79 - HA GLN 81 # SUP 2.18 Upper HB3 LYS+ 67 - HB3 PHE 70 5.49 18 0.22 0.37 +++ ++*++++++++++++ # peak 1507 # SUP 2.29 Upper HA PHE 70 - QE PHE 70 4.23 15 0.13 0.20 + +++++ +++++ +++ * # peak 1512 # SUP 5.13 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 12 0.16 0.35 +* + ++++++ ++ + # peak 1768 # SUP 0.02 HG LEU 50 - HB3 TYR 59 # SUP 0.02 HB3 ASP- 44 - HG LEU 50 # SUP 0.02 Upper HD2 ARG+ 58 - HB2 TYR 59 3.76 20 0.35 0.51 ++++++++++++++*+++++ # peak 1772 # SUP 6.44 HB2 TYR 59 - HB2 PHE 60 # SUP 5.60 Upper HB3 TYR 59 - HB2 PHE 60 3.98 20 0.60 0.72 ++++++++++++++*+++++ # peak 1773 # SUP 7.77 HD2 ARG+ 58 - HB3 TYR 59 # SUP 6.50 Upper HA LEU 45 - HB2 TYR 59 5.50 6 0.08 0.22 * + + + ++ # peak 1779 # SUP 1.54 Upper HN PHE 60 - HB3 ASN 65 4.57 17 0.19 0.44 +++++++++* ++ +++++ # peak 1787 # SUP 1.63 Upper HN LEU 66 - QE PHE 70 4.95 20 0.30 0.47 ++++++++++++++++++*+ # peak 166 # SUP 3.04 Upper HA LYS+ 67 - QE PHE 70 3.96 9 0.12 0.29 ++ +* ++ + + + # peak 170 # SUP 5.69 Angle PHI TYR 59 206.00 254.00 19 9.51 12.90 +++++++++*+++++++++ Angle PSI TYR 59 122.00 168.00 18 7.72 10.40 +++ +++++*+++++++++ Angle PSI THR 64 309.00 329.00 13 6.36 15.31 ++ ++++ *+ +++ + + Angle PSI ASN 65 309.00 335.00 7 4.03 7.49 ++ ++ + + * Angle PSI LEU 66 307.00 327.00 8 4.84 13.67 + +*++ + ++ Angle PSI THR 68 309.00 329.00 18 5.95 7.57 +++ ++++++++++++*++ Angle PHI ARG+ 78 287.00 307.00 6 4.29 7.54 + + + + + * 35 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.94 +/- 0.24 A (0.60..1.38 A) Average heavy atom RMSD to mean : 1.55 +/- 0.28 A (1.22..2.19 A)