Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.40 47 13.6 0.62 5 10.6 0.35 3 97.8 9.69 2 6.59 43 13.8 0.72 3 10.8 0.29 0 89.3 4.93 3 7.00 52 14.3 0.61 8 10.8 0.35 5 107.8 14.54 4 7.01 48 14.4 0.57 5 10.8 0.36 5 100.2 13.43 5 7.20 60 15.6 0.59 5 12.6 0.33 6 113.2 10.25 6 7.50 53 14.5 0.65 9 10.8 0.34 5 116.6 13.61 7 7.61 53 15.2 0.63 8 11.5 0.35 4 84.4 9.94 8 7.69 55 16.2 0.62 4 12.3 0.34 3 93.7 8.91 9 7.82 52 15.5 0.83 4 12.6 0.30 2 87.4 6.51 10 7.96 55 16.0 0.59 3 11.9 0.42 3 116.7 6.84 11 8.07 49 15.1 0.83 9 11.7 0.31 7 115.4 9.48 12 8.09 57 16.3 0.62 8 12.6 0.33 4 105.2 8.63 13 8.30 52 15.5 0.64 7 13.8 0.34 5 115.9 10.50 14 8.30 52 15.5 0.65 11 13.2 0.43 4 109.4 9.37 15 8.31 53 16.1 0.61 5 13.5 0.34 6 112.0 7.97 16 8.51 51 16.4 0.75 3 12.8 0.36 4 114.8 6.87 17 8.55 51 15.9 0.83 8 14.2 0.29 8 115.4 7.22 18 8.73 60 16.3 0.70 13 13.6 0.36 5 115.6 8.17 19 8.83 64 18.5 0.58 5 15.3 0.39 2 94.1 6.56 20 8.92 54 16.6 0.79 6 13.5 0.35 3 104.7 9.60 Ave 7.87 53 15.6 0.67 6 12.5 0.35 4 105.5 9.15 +/- 0.72 5 1.1 0.09 3 1.3 0.04 2 10.6 2.45 Min 6.40 43 13.6 0.57 3 10.6 0.29 0 84.4 4.93 Max 8.92 64 18.5 0.83 13 15.3 0.43 8 116.7 14.54 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 QD1 LEU 74 - QD TYR 83 4.64 19 0.37 0.53 +++++++* +++++++++++ # peak 10 # SUP 2.00 Upper HB3 LYS+ 66 - QD1 LEU 74 4.15 10 0.16 0.58 + * + ++ ++++ + # peak 51 # SUP 1.27 Upper QG2 THR 46 - HN VAL 47 3.39 19 0.22 0.30 ++*+++++++++++++ +++ # peak 165 # SUP 5.34 Upper QD1 LEU 43 - QG1 VAL 47 3.58 8 0.11 0.43 + ++ + + + +* # peak 260 # SUP 1.92 Upper QD PHE 34 - QG2 THR 38 4.03 20 0.53 0.83 ++++++++++++++++*+++ # peak 292 # SUP 1.11 Upper HB2 SER 49 - HN GLU- 50 4.15 16 0.18 0.32 +++++ ++++++++ + *+ # peak 364 # SUP 3.05 Upper HD3 PRO 31 - QG2 THR 96 4.25 19 0.32 0.61 +++++++ ++++++*+++++ # peak 386 # SUP 1.35 Upper HB2 GLU- 18 - HA VAL 94 4.15 9 0.16 0.48 + *+ +++ + ++ # peak 553 # SUP 4.60 Upper HN THR 39 - QB ALA 42 4.39 19 0.25 0.38 ++++*+++++++++++ +++ # peak 698 # SUP 2.00 Upper QB ALA 42 - HB2 LEU 43 4.31 18 0.16 0.33 +++++*++++ +++++ +++ # peak 708 # SUP 3.69 Upper HA PRO 52 - HA ARG+ 53 4.08 20 0.29 0.56 ++++++++++++++*+++++ # peak 932 # SUP 2.28 Upper HA GLU- 18 - QG2 THR 39 3.89 16 0.26 0.50 +*++ ++++++++++ ++ # peak 1053 # SUP 0.49 Upper QD1 ILE 19 - HN MET 97 4.65 13 0.21 0.65 + +++*++ + + ++ ++ # peak 1106 # SUP 2.79 Upper HB ILE 19 - HN MET 97 4.44 9 0.09 0.33 ++ * + ++ + ++ # peak 1513 # SUP 3.46 Upper HE2 LYS+ 20 - QG2 THR 96 4.51 6 0.08 0.51 +++ * ++ # peak 1670 # SUP 1.32 Upper QG2 VAL 40 - HB2 LEU 43 4.34 19 0.22 0.35 +++++ ++++++++*+++++ # peak 1706 # SUP 1.21 Upper HE3 LYS+ 20 - QG2 THR 96 4.41 9 0.14 0.41 ++ + + + ++ +* # peak 1708 # SUP 1.69 Upper HB3 LYS+ 66 - QD1 LEU 67 4.61 20 0.50 0.83 ++++++++++*+++++++++ # peak 1921 # SUP 3.23 Upper HG13 ILE 68 - HB2 GLU- 75 4.13 6 0.07 0.29 + + * + + + # peak 2058 # SUP 0.68 Upper HB3 LEU 67 - HB3 GLU- 75 4.59 12 0.15 0.38 + +++ + + +++ ++* # peak 2116 # SUP 1.94 Upper HB3 GLU- 18 - HA VAL 94 4.37 9 0.16 0.44 + *+ +++ + ++ # peak 2124 # SUP 2.84 Upper HB ILE 48 - HB3 GLU- 50 3.62 9 0.07 0.25 + +++ + + + *+ # peak 2340 # SUP 1.09 Upper QG2 VAL 94 - HB THR 95 4.31 8 0.10 0.49 ++++ + ++* # peak 2414 # SUP 3.26 Upper HN LEU 43 - QD2 LEU 43 4.18 8 0.06 0.20 + ++ ++ * ++ # peak 2670 # SUP 6.22 Upper HB3 SER 69 - QD2 LEU 74 4.21 6 0.08 0.26 +*++ + + # peak 2672 # SUP 3.35 Upper QD1 LEU 67 - HB ILE 68 3.80 20 0.30 0.70 +++++++++++++++++*++ # peak 2675 # SUP 4.13 Upper HB3 LEU 67 - QD2 LEU 74 3.95 20 0.43 0.73 ++++++++++*+++++++++ # peak 2677 # SUP 3.25 Upper HA1 GLY 30 - HG3 PRO 31 4.07 20 0.46 0.54 +++++++++*++++++++++ # peak 2696 # SUP 4.58 Upper HA1 GLY 30 - HG2 PRO 31 3.93 20 0.32 0.62 +++++++*++++++++++++ # peak 2697 # SUP 5.89 Upper HG12 ILE 68 - HA LEU 74 4.96 12 0.13 0.44 + +++ ++ +* ++ ++ # peak 3306 # SUP 1.35 Upper HA VAL 73 - QD2 LEU 74 5.28 6 0.06 0.32 + + + + +* # peak 3438 # SUP 3.56 Upper HA1 GLY 30 - HG2 LYS+ 32 5.23 11 0.10 0.21 + + +* + ++++++ # peak 3457 # SUP 1.61 Upper HG12 ILE 19 - HB THR 95 5.24 6 0.08 0.27 + * + + + + # peak 3470 # SUP 1.12 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.87 15 0.16 0.28 +++++ ++++++++* + # peak 3494 # SUP 1.22 Upper HB3 LYS+ 20 - HD2 PRO 31 4.62 17 0.24 0.64 +++++++++++*+++ ++ # peak 3769 # SUP 2.18 Upper QD1 ILE 101 - HN GLN 102 4.65 10 0.10 0.31 +++ ++* +++ + # peak 3778 # SUP 4.83 Upper QD1 ILE 68 - HE3 LYS+ 72 5.20 8 0.09 0.21 * + ++ + ++ + # peak 3791 # SUP 0.32 Upper QD1 ILE 19 - HB2 PHE 34 5.15 14 0.20 0.44 ++ ++ +++++ ++++* # peak 3793 # SUP 2.25 Upper QG2 ILE 19 - HB THR 95 5.33 8 0.08 0.28 + +++++ + * # peak 3809 # SUP 2.31 Upper QG2 THR 46 - HB2 GLU- 50 4.10 8 0.08 0.20 + +*+ +++ + # peak 3846 # SUP 3.81 Upper HB2 LEU 43 - QG2 VAL 47 4.56 6 0.07 0.26 + ++ ++ * # peak 3866 # SUP 0.55 Upper HB3 SER 49 - HA ILE 100 4.55 18 0.21 0.39 +++++++++++*+ ++++ + # peak 3882 # SUP 1.37 Upper HE3 LYS+ 20 - QD PHE 21 4.42 8 0.11 0.38 + +* ++ + ++ # peak 300 # SUP 3.77 Upper HD1 TRP 51 - HG3 ARG+ 53 4.55 16 0.24 0.44 ++++++ +++*+++ ++ + # peak 342 # SUP 1.22 Upper HA TRP 51 - HE3 TRP 51 4.93 7 0.07 0.19 + + +*+ + + # peak 532 # SUP 3.63 Upper QD2 LEU 74 - QE TYR 83 5.10 7 0.07 0.39 + + + +* + + # peak 548 # SUP 2.00 Upper QD2 LEU 74 - QD TYR 83 5.05 13 0.18 0.52 + +++* + + +++ +++ # peak 553 # SUP 2.00 Upper QG2 ILE 19 - QD PHE 34 5.18 14 0.14 0.31 ++++++ +++++ + * + # peak 563 # SUP 2.56 Upper QD PHE 34 - QD1 LEU 43 4.85 16 0.19 0.34 +++++*+++++++ ++ + # peak 564 # SUP 1.22 Upper HN MET 97 - HA HIS+ 98 4.58 20 0.36 0.42 +++*++++++++++++++++ # peak 71 # SUP 1.22 Upper HN THR 95 - HA THR 96 5.15 6 0.06 0.26 + +*+ + + # peak 96 # SUP 3.40 Upper HG12 ILE 19 - HN LYS+ 20 4.54 9 0.18 0.66 + ++ + + +*++ # peak 126 # SUP 4.25 Upper HB3 LYS+ 20 - HN THR 96 4.78 17 0.38 0.65 ++++ ++++++*++++++ # peak 212 # SUP 2.33 Upper QG2 THR 39 - HN ALA 42 4.99 15 0.11 0.18 ++++*++ ++ ++ ++ ++ # peak 238 # SUP 2.30 Upper HN GLU- 18 - HB THR 39 5.01 15 0.17 0.31 ++++ *+ +++++++ ++ # peak 244 # SUP 3.24 Upper HN LEU 67 - HB2 LEU 74 4.95 8 0.21 0.79 + + + + ++ + * # peak 275 # SUP 1.02 Upper HG3 ARG+ 53 - HN LYS+ 55 4.22 12 0.09 0.19 + +++++ + * ++++ # peak 413 # SUP 1.43 Upper HB3 GLU- 18 - HN VAL 94 4.24 8 0.10 0.39 +*++ + ++ + # peak 510 # SUP 3.11 Upper HN LYS+ 32 - HA ALA 33 4.30 20 0.36 0.43 ++++++++++++++++*+++ # peak 526 # SUP 1.24 Upper HB2 GLU- 18 - HN VAL 94 4.38 9 0.14 0.41 + +*++ + +++ # peak 554 # SUP 4.29 Upper HN SER 41 - HA ALA 42 4.91 20 0.18 0.26 +++++*++++++++++++++ # peak 934 # SUP 2.31 Angle PSI LYS+ 66 118.00 152.00 10 4.87 8.63 +++ ++* + + ++ Angle PSI LEU 67 135.00 155.00 6 3.54 7.71 +++*+ + Angle PHI ILE 68 227.00 253.00 8 5.46 14.54 + *++++ + + Angle PSI VAL 94 119.00 147.00 8 3.48 9.60 + + ++++ + * Angle PHI THR 95 219.00 273.00 7 3.30 10.25 ++* + +++ 61 violated distance constraints. 5 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.44 +/- 0.89 A (1.64..4.95 A) Average heavy atom RMSD to mean : 3.89 +/- 0.84 A (2.14..5.27 A)