Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.70 29 8.3 0.34 1 4.4 0.21 1 52.9 7.57 2 2.03 33 10.1 0.32 1 4.5 0.21 0 60.6 4.33 3 2.51 37 11.1 0.29 3 5.6 0.22 0 65.4 4.10 4 2.58 39 11.0 0.32 0 6.1 0.20 1 66.7 7.82 5 2.66 42 12.0 0.43 2 5.5 0.22 0 60.3 3.62 6 2.71 38 11.2 0.38 3 6.2 0.23 1 82.3 5.36 7 2.75 44 12.1 0.31 2 5.6 0.21 2 81.6 5.66 8 2.87 38 11.3 0.36 4 6.4 0.26 0 51.1 4.46 9 2.98 49 13.0 0.39 2 5.5 0.25 1 66.1 7.51 10 3.06 53 12.2 0.33 2 6.8 0.24 0 81.1 4.55 11 3.16 49 12.8 0.44 3 6.0 0.23 0 70.7 3.86 12 3.26 40 12.6 0.58 2 5.4 0.26 2 79.0 6.44 13 3.27 47 12.6 0.54 1 5.8 0.23 0 85.8 3.96 14 3.39 46 12.9 0.60 2 6.6 0.23 0 67.7 3.30 15 3.54 40 12.3 0.54 3 7.1 0.25 0 77.8 4.92 16 3.75 46 13.4 0.63 4 7.2 0.23 0 71.5 4.29 17 3.77 53 14.3 0.43 3 7.1 0.24 1 78.6 7.27 18 3.90 49 14.2 0.53 3 6.2 0.24 1 67.8 5.12 19 4.13 46 13.3 1.00 1 6.4 0.21 3 97.3 6.48 20 4.21 49 14.0 0.68 3 6.9 0.25 1 81.3 5.12 Ave 3.11 43 12.2 0.47 2 6.1 0.23 1 72.3 5.29 +/- 0.65 6 1.4 0.17 1 0.8 0.02 1 11.3 1.39 Min 1.70 29 8.3 0.29 0 4.4 0.20 0 51.1 3.30 Max 4.21 53 14.3 1.00 4 7.2 0.26 3 97.3 7.82 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 HN LYS+ 111 - HN LYS+ 112 4.22 14 0.13 0.20 ++++ + *++++ ++ + + # peak 556 # SUP 5.33 Upper HG LEU 115 - HN GLN 116 3.86 10 0.10 0.26 ++++ + * + +++ # peak 623 # SUP 8.60 Upper HN LEU 98 - QD1 LEU 98 4.28 7 0.07 0.24 ++ + +* + + # peak 711 # SUP 4.68 Upper QD1 ILE 89 - HN MET 96 4.61 13 0.12 0.30 ++ ++ ++++ +++ * + # peak 726 # SUP 0.75 Upper HB VAL 83 - HN ALA 84 3.45 11 0.11 0.33 ++++ * ++++ + + # peak 784 # SUP 5.08 Upper HN VAL 83 - HB VAL 83 3.33 8 0.08 0.22 ++++ ++ + * # peak 790 # SUP 4.82 Upper QG1 VAL 70 - HN LEU 71 4.04 13 0.11 0.19 + + + ++ ++ ++*+++ # peak 856 # SUP 5.28 Upper QD2 LEU 63 - HN ALA 64 4.35 6 0.06 0.24 + +*++ + # peak 898 # SUP 5.34 Upper HN CYS 50 - HN CYS 53 4.94 6 0.09 0.43 + +* + ++ # peak 973 # SUP 0.75 Upper HG LEU 40 - HN VAL 41 3.80 8 0.10 0.45 + ++ + ++ *+ # peak 1027 # SUP 3.77 Upper HN THR 39 - QG2 THR 39 3.56 20 0.14 0.15 +*++++++++++++++++++ # peak 1045 # SUP 3.20 Upper HB3 GLN 30 - HN GLN 32 4.60 19 0.14 0.19 +++++++++++++ +*++++ # peak 1092 # SUP 2.53 Upper HN ASN 28 - HG3 GLU- 29 4.81 9 0.10 0.20 + + +* ++ + + + # peak 1127 # SUP 3.46 Upper HN TRP 27 - QG2 VAL 75 4.66 7 0.07 0.16 + + ++ + * + # peak 1137 # SUP 0.86 Upper QG2 VAL 18 - HN ILE 19 3.61 9 0.14 0.40 +++ ++ + *+ + # peak 1191 # SUP 0.02 Upper HG3 LYS+ 33 - HN ALA 34 3.40 6 0.11 0.44 + + +* ++ # peak 1294 # SUP 5.74 Upper HA GLU- 29 - HB2 GLU- 29 2.88 18 0.12 0.16 +++++*++++++ ++++++ # peak 193 # SUP 4.48 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 6 0.04 0.16 ++ + *+ + # peak 291 # SUP 4.55 Upper HA LEU 73 - QD2 LEU 73 3.11 12 0.18 0.34 * + ++++ ++ ++ ++ # peak 831 # SUP 5.91 Upper HB3 LEU 73 - QD2 LEU 73 3.08 12 0.07 0.13 * + ++++ ++ ++ ++ # peak 849 # SUP 5.91 Upper HA LYS+ 74 - HG3 LYS+ 74 3.23 8 0.09 0.21 + +++++ + * # peak 855 # SUP 5.57 Upper HB2 GLU- 100 - HG2 GLU- 100 2.87 18 0.15 0.18 +++++++++ ++++++ ++* # peak 1201 # SUP 3.25 Upper HA VAL 108 - QG2 VAL 108 3.09 8 0.05 0.12 + + + ++++* # peak 1349 # SUP 3.30 Upper HA LEU 115 - QD2 LEU 115 3.22 10 0.11 0.26 ++*+ + + + +++ # peak 1477 # SUP 7.24 Upper HA ILE 119 - QD1 ILE 119 3.47 19 0.17 0.22 *+++++++++++++++++ + # peak 1502 # SUP 5.71 Upper HB3 TRP 27 - HN ASN 28 3.96 11 0.12 0.30 + +++++ +* + ++ # peak 2431 # SUP 5.76 Upper HA GLU- 29 - HN GLN 30 3.34 20 0.25 0.26 +++++++++++++*++++++ # peak 2441 # SUP 5.52 Upper HB3 GLU- 29 - HN GLN 30 3.42 12 0.13 0.35 ++++ + * ++++++ # peak 2443 # SUP 4.38 Upper HG3 GLN 30 - HE21 GLN 30 3.96 16 0.15 0.20 ++++++++ +++ ++++* # peak 2452 # SUP 3.58 Upper HB3 LEU 31 - HN GLN 32 3.87 15 0.13 0.32 ++++ ++ ++ +*++ +++ # peak 2464 # SUP 5.92 Upper QG2 ILE 56 - HA ALA 110 3.52 6 0.08 0.18 + ++*+ + # peak 2494 # SUP 0.75 Upper QG1 VAL 42 - QD PHE 60 3.19 9 0.10 0.30 ++ ++ ++*+ + # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.68 20 0.23 0.25 +++++++++++++++++++* # peak 2622 # SUP 3.73 Upper QB ALA 47 - QB CYS 50 3.77 7 0.08 0.16 + ++ + + +* # peak 2627 # SUP 3.61 Upper HN ILE 56 - QD1 ILE 56 3.70 7 0.08 0.22 + + ++ ++ * # peak 2695 # SUP 4.58 Upper HN LEU 63 - HG LEU 63 3.75 10 0.12 0.58 + + ++ *+ ++++ # peak 2775 # SUP 7.03 Upper HN LEU 63 - QD1 LEU 63 3.81 7 0.10 0.37 + + + + + * + # peak 2779 # SUP 6.81 Upper HG LEU 40 - QG2 VAL 70 3.42 7 0.06 0.21 + ++ + +* + # peak 2860 # SUP 3.98 Upper QG1 VAL 70 - HZ PHE 72 4.02 12 0.15 0.46 + + ++++ ++ ++*+ # peak 2864 # SUP 2.94 Upper HA GLU- 79 - HN LEU 80 3.45 9 0.09 0.19 +++ ++ + + *+ # peak 2914 # SUP 5.31 Upper QD1 LEU 63 - HB3 PHE 95 3.90 9 0.10 0.20 ++*+ + + ++ + # peak 3040 # SUP 0.90 Upper HN LEU 98 - HG LEU 98 3.95 6 0.05 0.18 +* + ++ + # peak 3086 # SUP 4.16 Upper HA GLU- 100 - HN GLY 101 3.48 10 0.08 0.17 ++ + * ++ +++ + # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.32 6 0.08 0.29 + * +++ + # peak 3132 # SUP 4.69 Upper QE PHE 59 - QD2 LEU 115 3.04 9 0.13 0.34 ++++ + + * ++ # peak 3259 # SUP 2.90 Upper HN LEU 123 - HB3 LEU 123 3.36 15 0.11 0.14 ++*+ ++ +++++++ ++ # peak 3350 # SUP 5.52 Upper QB ALA 47 - HZ2 TRP 49 4.11 13 0.11 0.19 +++ +++ ++ +++*+ # peak 119 # SUP 2.03 Upper QD PHE 60 - QB ALA 64 3.64 7 0.08 0.24 + + ++ * + + # peak 139 # SUP 0.91 Upper QD PHE 59 - HA ILE 119 4.30 19 0.18 0.29 +++++++++++++++++* + # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.43 8 0.08 0.26 +++ + * ++ + # peak 186 # SUP 1.50 Upper HA TRP 49 - HE3 TRP 49 4.62 6 0.06 0.18 + + * + + + # peak 231 # SUP 1.89 Angle PSI SER 48 322.00 342.00 6 3.79 7.82 + * ++ + + 51 violated distance constraints. 1 violated angle constraint. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.57 +/- 0.10 A (0.42..0.82 A) Average heavy atom RMSD to mean : 1.01 +/- 0.11 A (0.89..1.25 A)