Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.44 52 16.4 0.52 3 7.8 0.22 4 77.1 7.45 2 4.46 64 17.2 0.52 1 7.2 0.24 5 74.7 6.49 3 4.72 56 16.9 0.55 2 7.2 0.23 4 84.2 10.46 4 4.74 46 15.4 0.55 2 7.8 0.27 5 102.0 7.42 5 4.78 56 16.6 0.46 4 8.2 0.25 4 92.0 6.98 6 4.83 57 16.9 0.52 1 7.5 0.21 4 94.9 8.52 7 4.88 72 18.6 0.55 1 7.0 0.21 6 100.4 8.12 8 5.10 57 17.4 0.86 2 6.9 0.21 4 75.2 8.22 9 5.15 60 16.9 0.76 1 7.9 0.21 5 79.2 8.61 10 5.25 65 17.8 0.54 0 8.7 0.20 4 113.2 9.98 11 5.25 58 17.2 0.50 2 8.4 0.21 5 105.2 9.67 12 5.26 66 18.3 0.86 1 6.0 0.22 4 80.1 8.11 13 5.28 63 17.8 0.44 2 8.2 0.21 3 74.5 6.85 14 5.34 77 19.9 0.53 0 7.8 0.19 3 88.9 9.26 15 5.46 68 18.7 0.75 2 8.4 0.28 2 89.4 8.82 16 5.52 68 19.1 0.74 0 7.2 0.17 3 79.1 8.28 17 5.65 78 19.7 0.51 1 9.6 0.21 4 78.1 8.19 18 5.74 71 19.1 0.87 3 7.0 0.21 3 96.0 9.50 19 5.78 75 19.0 0.78 0 8.2 0.16 6 94.1 9.56 20 5.83 63 19.0 0.60 3 8.6 0.30 4 81.1 9.27 Ave 5.17 64 17.9 0.62 2 7.8 0.22 4 88.0 8.49 +/- 0.41 8 1.2 0.14 1 0.8 0.03 1 11.1 1.06 Min 4.44 46 15.4 0.44 0 6.0 0.16 2 74.5 6.49 Max 5.83 78 19.9 0.87 4 9.6 0.30 6 113.2 10.46 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 HG3 PRO 23 - HN ALA 24 4.62 20 0.41 0.46 ++++++*+++++++++++++ # peak 135 # SUP 4.86 Upper HN ASP- 6 - HG LEU 7 5.50 7 0.08 0.25 ++ ++ *+ + # peak 247 # SUP 5.12 Upper HG3 LYS+ 34 - HN GLU- 36 5.50 15 0.23 0.44 ++ +++ ++++ +* ++++ # peak 362 # SUP 2.64 Upper HB VAL 4 - HN TYR 22 4.74 7 0.13 0.35 + * ++ ++ + # peak 434 # SUP 4.76 Upper QA GLY 87 - HN GLU- 89 5.01 19 0.13 0.18 +*+ ++++++++++++++++ # peak 449 # SUP 2.06 Upper HG LEU 50 - HN TYR 77 4.94 20 0.28 0.42 +++++++++*++++++++++ # peak 462 # SUP 3.00 Upper HN SER 27 - HA ASP- 30 4.60 16 0.15 0.26 +++*++ +++++ ++++ + # peak 476 # SUP 1.41 Upper HN ASP- 90 - QD PHE 91 5.50 10 0.11 0.30 ++* ++ + +++ + # peak 509 # SUP 3.19 Upper HB2 GLU- 19 - HN LYS+ 21 5.10 20 0.26 0.30 +++*++++++++++++++++ # peak 605 # SUP 3.77 Upper HG13 ILE 9 - HN THR 10 5.24 6 0.09 0.23 + * + ++ + # peak 641 # SUP 5.11 Upper HN LYS+ 66 - HB2 LYS+ 66 3.59 6 0.06 0.19 + * + ++ + # peak 649 # SUP 7.30 Upper HN ASP- 52 - HG3 GLN 56 5.08 9 0.10 0.26 + ++ ++++ +* # peak 675 # SUP 1.22 Upper HN LYS+ 34 - HB3 LEU 35 5.50 7 0.06 0.18 + + +++* + # peak 693 # SUP 7.92 Upper HN LEU 35 - HB VAL 38 4.34 18 0.20 0.32 ++ *++++++ +++++++++ # peak 780 # SUP 1.88 Upper HN LEU 35 - HB2 LEU 35 3.37 11 0.09 0.19 ++* + + +++ + ++ # peak 782 # SUP 8.84 Upper HB2 LEU 37 - HN VAL 38 4.19 10 0.09 0.17 + *+ +++ + +++ # peak 808 # SUP 9.52 Upper HB THR 11 - HN ASN 12 3.48 14 0.13 0.31 ++++++ * ++ ++++ + # peak 923 # SUP 5.86 Upper HB2 GLU- 36 - HN LEU 37 3.99 12 0.11 0.19 ++ *+++++ ++++ # peak 968 # SUP 7.35 Upper HG LEU 28 - HN GLY 64 4.79 9 0.10 0.25 + + +* ++ + + + # peak 1189 # SUP 2.92 Upper HN THR 11 - HN ASN 12 4.37 20 0.18 0.19 +++++++++*++++++++++ # peak 1266 # SUP 7.11 Upper HN THR 11 - QB MET 18 5.36 7 0.10 0.26 *+ + + + + + # peak 1268 # SUP 0.75 Upper HA VAL 38 - HN GLY 40 4.19 6 0.07 0.15 *++++ + # peak 1293 # SUP 3.76 Upper HN GLY 53 - HB3 GLN 56 3.91 12 0.13 0.40 + + +++ ++++++* # peak 1308 # SUP 2.00 Upper HB3 LEU 68 - HN GLY 72 5.50 8 0.08 0.15 ++++ + * + + # peak 1332 # SUP 3.66 Upper HN GLY 72 - QG2 VAL 73 5.14 19 0.41 0.55 +++*+++++ ++++++++++ # peak 1333 # SUP 3.97 Upper HA ILE 48 - HN VAL 82 4.67 12 0.12 0.26 *++ ++ ++++++ + # peak 1657 # SUP 4.54 Upper HN ALA 13 - QG1 VAL 82 5.50 14 0.11 0.21 ++ ++ +++++++ + * + # peak 1715 # SUP 1.62 Upper HB3 LYS+ 20 - HN TYR 22 5.50 7 0.08 0.23 + * ++ ++ + # peak 1751 # SUP 4.65 Upper HN LEU 35 - HB3 GLU- 36 4.27 9 0.08 0.18 * + ++ + ++++ # peak 1758 # SUP 6.21 Upper HN GLY 53 - HB3 ASP- 54 5.50 6 0.07 0.26 + + + +* + # peak 1818 # SUP 3.08 Upper HN ASP- 52 - QD2 LEU 57 5.50 8 0.10 0.35 + + + * ++ ++ # peak 1838 # SUP 6.39 Upper QD1 LEU 28 - HN LYS+ 66 5.50 8 0.08 0.30 + *+ + + + ++ # peak 1840 # SUP 2.96 Upper QG2 ILE 9 - HG13 ILE 9 3.11 7 0.04 0.12 +++ + + + * # peak 405 # SUP 4.30 Upper QG2 ILE 9 - HG12 ILE 9 3.04 6 0.06 0.12 * ++ ++ + # peak 406 # SUP 3.99 Upper HA LEU 37 - QD2 LEU 37 3.15 7 0.11 0.45 * + ++ + + + # peak 471 # SUP 6.24 Upper HA LEU 37 - QD1 LEU 37 3.77 20 0.29 0.34 +++++++++++++*++++++ # peak 499 # SUP 6.00 Upper HA LEU 68 - QD1 LEU 68 3.52 16 0.17 0.29 *++ +++ ++++++ ++++ # peak 596 # SUP 5.98 Upper HA THR 106 - QG2 THR 106 3.12 8 0.08 0.13 + + +++ ++* # peak 963 # SUP 2.29 Upper HN LEU 68 - QD1 LEU 68 3.51 14 0.12 0.53 +++*++ + ++++ +++ # peak 1111 # SUP 7.18 Upper HN GLU- 3 - HA GLU- 3 2.69 12 0.08 0.15 +++ +*+ +++ ++ + # peak 1149 # SUP 4.76 Upper HB VAL 4 - HN TYR 5 3.78 7 0.06 0.19 + + ++ +* + # peak 1164 # SUP 5.71 Upper QG2 VAL 4 - HN TYR 5 4.15 6 0.06 0.14 * +++ + + # peak 1166 # SUP 5.71 Upper HN THR 14 - QG2 THR 14 3.63 16 0.11 0.17 ++++ ++++++++*+ + + # peak 1321 # SUP 4.16 Upper QG2 ILE 9 - QG MET 18 4.34 8 0.09 0.17 +++ + ++*+ # peak 1370 # SUP 2.96 Upper HA TYR 22 - HG3 PRO 23 4.35 18 0.16 0.26 ++ *+ ++++++++++++++ # peak 1490 # SUP 6.07 Upper HG3 PRO 23 - HA2 GLY 25 4.41 17 0.16 0.27 ++++ +++ + +++++*+++ # peak 1497 # SUP 1.84 Upper QG1 VAL 4 - HG3 PRO 23 4.61 9 0.15 0.38 + ++ ++ + ++ * # peak 1498 # SUP 3.47 Upper HA LEU 28 - QD2 LEU 31 4.41 16 0.17 0.33 +++*+++++++ ++++ + # peak 1662 # SUP 3.74 Upper HN ASP- 30 - HG2 LYS+ 32 4.22 7 0.07 0.21 + * ++ ++ + # peak 1702 # SUP 2.79 Upper HN LYS+ 33 - QG LYS+ 33 3.79 9 0.08 0.19 + + + +++ * ++ # peak 1726 # SUP 7.03 Upper HA LYS+ 34 - HN GLU- 36 3.61 20 0.21 0.33 +++++++++++++++++++* # peak 1738 # SUP 3.83 Upper HN LYS+ 34 - HG2 LYS+ 34 4.10 9 0.08 0.32 + ++++ ++ *+ # peak 1765 # SUP 9.33 Upper HB2 GLU- 36 - HN VAL 39 5.50 10 0.09 0.18 + +*++ + ++ ++ # peak 1829 # SUP 4.33 Upper HN GLU- 36 - HG3 GLU- 36 3.98 20 0.32 0.35 ++++++++++++*+++++++ # peak 1834 # SUP 5.98 Upper QD2 LEU 37 - HN VAL 39 4.46 16 0.19 0.39 ++ +*+++++ + ++++++ # peak 1847 # SUP 5.66 Upper QG1 VAL 39 - HN THR 41 3.82 6 0.07 0.26 + ++ ++* # peak 1876 # SUP 5.24 Upper HB VAL 39 - HA2 GLY 40 5.50 13 0.34 0.55 +++ +*++++ ++++ # peak 1898 # SUP 4.93 Upper QG2 THR 41 - HB2 MET 46 3.83 13 0.12 0.27 + +++ + ++ +* + ++ + # peak 1927 # SUP 5.56 Upper QG1 VAL 43 - HN ASP- 44 4.14 7 0.09 0.30 ++ + +* + + # peak 1949 # SUP 6.18 Upper HA MET 46 - HN VAL 82 3.68 10 0.10 0.24 +++ + * + ++++ # peak 1996 # SUP 2.49 Upper HN GLN 56 - HG2 GLN 56 3.84 13 0.14 0.30 +++++ ++ +++ + *+ # peak 2189 # SUP 6.17 Upper HG2 GLN 56 - HN LEU 57 4.68 8 0.10 0.35 * + ++ ++ + + # peak 2190 # SUP 8.08 Upper HG3 GLN 56 - HN LEU 57 4.67 16 0.22 0.42 ++ ++++++ +*++ ++++ # peak 2194 # SUP 7.97 Upper HA ASP- 63 - HA1 GLY 64 4.60 12 0.15 0.32 + + ++ ++ ++ *+++ # peak 2349 # SUP 4.18 Upper HB2 LYS+ 66 - HG LEU 71 4.26 9 0.08 0.21 *+ + + + + + ++ # peak 2387 # SUP 4.42 Upper QD1 LEU 50 - HA2 GLY 72 4.82 15 0.14 0.29 ++ + ++ + +++++*+++ # peak 2456 # SUP 0.75 Upper HG LEU 50 - QG2 VAL 73 3.50 9 0.09 0.15 ++ + + +++*+ # peak 2479 # SUP 0.75 Upper HB3 ASN 12 - QG1 VAL 82 3.88 11 0.10 0.20 +++ ++ ++ ++ * + # peak 2631 # SUP 2.92 Upper QG1 VAL 82 - HN ASP- 83 3.87 12 0.11 0.20 +++ +++ ++++ *+ # peak 2642 # SUP 4.50 Upper HN ASP- 90 - HB2 ASP- 90 3.70 12 0.08 0.17 +++ ++ + +++ *++ # peak 2698 # SUP 3.96 Upper HB2 ASP- 90 - HN PHE 91 3.74 6 0.06 0.21 + ++* + + # peak 2702 # SUP 3.31 Upper HN TYR 77 - QE TYR 77 4.92 6 0.08 0.21 + + + * + + # peak 83 # SUP 4.65 Upper HA2 GLY 53 - QE TYR 77 5.35 7 0.09 0.22 + ++ + * + + # peak 183 # SUP 1.65 Upper HA PHE 91 - QE PHE 91 4.71 7 0.08 0.22 ++ * +++ + # peak 214 # SUP 3.87 Angle PSI LYS+ 32 308.50 328.50 13 5.38 7.55 +++++++ + ++ * ++ Angle PSI LEU 35 309.00 331.00 19 7.33 10.46 ++*+ +++++++++++++++ Angle PHI THR 62 83.00 103.00 20 8.10 9.56 ++++++++++++++++++*+ Angle PSI LEU 71 347.00 19.00 15 5.43 6.55 ++ +++*+++ + + ++ ++ 74 violated distance constraints. 4 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.65 +/- 0.13 A (0.49..0.97 A) Average heavy atom RMSD to mean : 1.12 +/- 0.15 A (0.93..1.42 A)