Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.25 28 9.9 1.14 1 6.6 0.27 4 87.8 11.08 2 6.33 37 11.6 0.92 3 7.4 0.34 2 75.6 8.28 3 6.80 31 11.3 0.92 3 8.3 0.30 7 91.7 14.02 4 6.87 28 10.2 0.88 8 9.3 0.33 7 97.6 11.13 5 6.93 45 12.4 0.87 8 9.0 0.24 10 108.5 8.54 6 6.94 30 10.4 0.91 7 8.8 0.40 8 88.7 11.91 7 6.99 37 12.0 1.00 4 8.6 0.25 10 105.3 8.32 8 7.00 28 9.7 0.90 7 8.4 0.43 5 98.2 12.28 9 7.05 32 10.6 0.93 7 8.9 0.39 3 93.3 13.24 10 7.09 35 11.6 0.90 8 9.0 0.31 5 85.7 13.67 11 7.11 29 10.2 0.88 4 9.1 0.38 9 108.8 11.15 12 7.13 35 11.0 0.88 5 8.7 0.36 8 106.2 12.75 13 7.16 35 11.6 0.95 7 8.9 0.33 5 93.4 14.40 14 7.16 26 11.0 0.96 1 8.1 0.20 4 77.4 8.06 15 7.18 29 10.7 1.07 2 7.3 0.28 7 81.5 9.63 16 7.21 32 10.9 0.94 7 7.6 0.39 10 113.2 11.68 17 7.35 31 10.8 1.13 3 8.3 0.27 6 93.6 14.58 18 7.36 31 11.1 1.03 4 8.5 0.31 7 95.3 16.42 19 7.40 29 10.4 1.00 6 9.5 0.40 5 97.5 13.82 20 7.40 29 10.8 0.98 6 8.8 0.41 4 75.8 10.59 Ave 7.04 32 10.9 0.96 5 8.4 0.33 6 93.7 11.78 +/- 0.30 4 0.7 0.08 2 0.7 0.06 2 10.9 2.33 Min 6.25 26 9.7 0.87 1 6.6 0.20 2 75.6 8.06 Max 7.40 45 12.4 1.14 8 9.5 0.43 10 113.2 16.42 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 HG2 PRO 86 - HN TYR 87 4.86 12 0.09 0.16 +++*+++ + + + + + # peak 255 # SUP 2.98 Upper HN GLU- 40 - HB3 LYS+ 77 4.13 13 0.12 0.25 + + + ++++++*++ + # peak 272 # SUP 0.90 Upper HN PHE 60 - HB ILE 61 3.52 20 0.95 1.14 *+++++++++++++++++++ # peak 325 # SUP 4.97 Upper HN ASN 65 - QG2 THR 68 4.70 7 0.13 0.45 + +*+ +++ # peak 421 # SUP 1.50 Upper HB3 TYR 59 - HN ILE 61 5.12 20 0.38 0.48 ++++*+++++++++++++++ # peak 461 # SUP 2.49 Upper HG2 LYS+ 77 - HN LEU 79 4.19 17 0.22 0.33 + + ++++++++++*++++ # peak 578 # SUP 2.85 Upper HG3 ARG+ 78 - HN LEU 79 4.76 15 0.18 0.31 +++ +++ ++++++++* # peak 582 # SUP 5.78 Upper HN LEU 79 - HG2 LYS+ 80 4.35 15 0.17 0.31 ++++*+ ++++++ ++ + # peak 588 # SUP 5.27 Upper HB3 ASP- 62 - HN SER 63 4.05 7 0.06 0.26 +++ + + *+ # peak 679 # SUP 3.21 Upper HN LEU 66 - HA LYS+ 67 4.57 20 0.39 0.44 +++++++++++++++++*++ # peak 716 # SUP 8.15 Upper HN ARG+ 52 - HG LEU 66 4.65 7 0.09 0.31 + + * ++ + + # peak 737 # SUP 1.98 Upper HN ARG+ 52 - HA TYR 59 5.31 17 0.25 0.55 ++ ++++ +++++++ *+++ # peak 746 # SUP 1.15 Upper HN CYS 53 - QB ALA 55 4.74 20 0.45 0.78 +++++++++++++*++++++ # peak 755 # SUP 1.41 Upper HA PRO 43 - HN LEU 45 5.32 6 0.08 0.31 +* + + + + # peak 789 # SUP 1.89 Upper HN ALA 55 - HN ALA 57 5.38 8 0.07 0.21 +* ++ ++ ++ # peak 801 # SUP 2.31 Upper HN ASP- 44 - HG LEU 45 5.41 9 0.10 0.45 + + + * ++ ++ + # peak 844 # SUP 3.78 Upper HA PRO 46 - HN GLY 49 5.50 9 0.11 0.33 + + + ++ + + +* # peak 871 # SUP 2.20 Upper HB2 PHE 60 - HN ASP- 62 4.40 6 0.07 0.16 + * + ++ + # peak 875 # SUP 4.97 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.89 9 0.15 0.50 + ++* ++ + ++ # peak 1201 # SUP 1.98 Upper HG LEU 45 - HB3 LEU 50 3.90 6 0.07 0.44 + + + + * + # peak 1256 # SUP 5.60 Upper HA LEU 54 - HB3 LEU 66 3.95 20 0.52 1.07 ++++++++++++++*+++++ # peak 1349 # SUP 4.97 Upper HA LEU 79 - HA LYS+ 80 4.51 20 0.33 0.37 ++++++*+++++++++++++ # peak 1405 # SUP 5.21 Upper HB3 HIS 69 - HB3 PHE 70 4.82 7 0.10 0.34 * + + ++ ++ # peak 1506 # SUP 6.33 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 9 0.09 0.26 + + ++ * ++ ++ # peak 1507 # SUP 1.82 Upper HA PHE 70 - QE PHE 70 4.33 20 0.47 0.57 +++++++++++++++++*++ # peak 1512 # SUP 5.87 Upper HB2 LEU 66 - HA LYS+ 67 5.00 18 0.57 0.69 ++*++++++++++ +++++ # peak 1646 # SUP 7.03 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 8 0.10 0.53 + + + *+++ + # peak 1767 # SUP 2.49 Upper HD2 ARG+ 58 - HB2 TYR 59 3.85 13 0.41 0.83 +++ + ++++++ + + * # peak 1772 # SUP 4.66 Upper HD2 ARG+ 58 - HB3 TYR 59 4.07 10 0.20 0.65 +++ + + + +* ++ # peak 1773 # SUP 4.90 Upper HA LEU 45 - HB2 TYR 59 5.50 6 0.06 0.31 + + *+ + + # peak 1779 # SUP 0.73 Upper HA TYR 59 - HB3 ASN 65 4.41 19 0.30 0.57 *+++ +++++++++++++++ # peak 1781 # SUP 1.84 Upper QD2 LEU 45 - QD TYR 59 5.50 6 0.07 0.38 ++ + * ++ # peak 1906 # SUP 3.25 Upper HE1 HIS 69 - QD PHE 70 4.90 7 0.16 0.53 * +++ +++ # peak 42 # SUP 1.91 Upper QB ALA 55 - HE1 HIS 69 4.68 7 0.06 0.18 +* + ++ ++ # peak 44 # SUP 0.59 Upper HB3 TYR 59 - QD PHE 60 4.68 8 0.12 0.40 +++ + + +*+ # peak 109 # SUP 5.49 Upper QE PHE 60 - QD1 LEU 66 5.26 9 0.09 0.21 ++++ + ++* + # peak 158 # SUP 0.75 Upper HN LEU 66 - QE PHE 70 5.00 6 0.10 0.50 + + *+ + + # peak 166 # SUP 3.80 Upper HA LYS+ 67 - QE PHE 70 4.00 20 0.26 0.50 ++++++++++++*+++++++ # peak 170 # SUP 5.00 Upper QD1 LEU 66 - HZ PHE 70 5.50 16 0.20 0.62 ++++++ ++*++ +++++ # peak 182 # SUP 3.25 Upper HG LEU 50 - QE TYR 59 5.50 11 0.15 0.63 +++++ +++ * + + # peak 223 # SUP 2.20 Angle PSI LEU 54 313.00 343.00 10 4.75 8.44 +++ ++ +++ * + Angle PHI PHE 60 220.00 256.00 6 4.09 7.02 + *++ + + Angle PSI PHE 60 142.00 176.00 8 5.04 10.34 + + +++*++ Angle PHI THR 64 280.00 300.00 11 6.20 14.02 ++* + + ++++++ Angle PSI THR 64 309.00 329.00 15 8.43 13.82 ++ ++++++++++ + *+ Angle PHI ASN 65 287.00 307.00 6 3.54 8.32 ++* +++ Angle PHI LEU 66 285.00 305.00 12 5.26 12.29 ++++++++*+++ Angle PSI LYS+ 67 317.00 337.00 7 3.94 10.33 + +++ *+ + Angle PSI HIS 69 311.00 331.00 6 2.39 7.39 + +*+ ++ Angle PSI PHE 70 329.00 5.00 6 4.04 14.58 + + + +* + Angle PSI ARG+ 78 312.00 332.00 9 4.38 7.60 + +* ++ +++ + 40 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.09 +/- 0.28 A (0.72..1.65 A) Average heavy atom RMSD to mean : 1.69 +/- 0.26 A (1.32..2.13 A)