Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 2.11 30 8.5 0.29 2 5.5 0.21 2 57.6 7.17 2 2.41 39 10.6 0.36 0 5.1 0.19 2 61.9 9.86 3 2.65 34 10.7 0.58 1 4.6 0.28 4 85.7 6.48 4 2.80 35 10.7 0.31 3 6.0 0.29 2 72.8 8.75 5 2.81 48 11.9 0.30 0 6.2 0.19 2 83.6 6.26 6 2.93 39 11.0 0.56 1 6.4 0.22 1 70.6 7.62 7 2.98 40 11.2 0.42 1 5.9 0.43 5 105.0 6.80 8 3.01 33 10.8 0.63 1 4.8 0.30 4 74.9 6.41 9 3.01 38 10.8 0.56 2 5.8 0.29 0 62.5 3.39 10 3.12 44 12.2 0.54 2 5.7 0.29 2 85.2 6.20 11 3.16 49 11.9 0.33 1 6.7 0.23 3 93.7 7.36 12 3.20 43 12.3 0.66 3 5.5 0.25 1 81.5 7.07 13 3.21 42 12.5 0.59 0 6.2 0.20 0 75.6 4.34 14 3.46 49 12.9 0.65 2 6.7 0.23 2 77.6 7.05 15 3.56 47 13.9 0.50 2 5.9 0.21 2 92.7 8.75 16 3.62 42 12.8 0.63 1 5.5 0.27 3 99.0 5.48 17 3.62 52 12.7 0.56 3 7.2 0.24 2 86.2 9.33 18 3.66 42 11.5 0.60 1 6.1 0.22 1 75.3 5.75 19 3.71 38 11.3 0.59 4 5.8 0.28 2 100.6 6.29 20 3.80 34 11.9 0.60 2 5.9 0.28 1 71.1 5.69 Ave 3.14 41 11.6 0.51 2 5.9 0.26 2 80.7 6.80 +/- 0.44 6 1.1 0.12 1 0.6 0.05 1 12.8 1.54 Min 2.11 30 8.5 0.29 0 4.6 0.19 0 57.6 3.39 Max 3.80 52 13.9 0.66 4 7.2 0.43 5 105.0 9.86 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 ILE 56 - HN ALA 57 3.37 6 0.15 0.63 + +* + + + # peak 401 # SUP 4.52 Upper HN GLY 101 - HN LYS+ 102 3.72 7 0.06 0.32 + ++ + * ++ # peak 531 # SUP 3.15 Upper QD1 ILE 89 - HN MET 96 4.66 13 0.11 0.22 + + ++*++ ++++++ # peak 726 # SUP 0.75 Upper HN VAL 83 - HB VAL 83 3.36 6 0.06 0.19 * + ++ ++ # peak 790 # SUP 4.82 Upper QD2 LEU 73 - HN LYS+ 74 3.97 13 0.13 0.23 ++++ ++++ * +++ + # peak 837 # SUP 5.93 Upper QG1 VAL 70 - HN LEU 71 4.08 7 0.07 0.15 + * + + + ++ # peak 856 # SUP 5.50 Upper HN LEU 67 - HG LEU 67 3.60 6 0.09 0.43 + + + + + * # peak 877 # SUP 5.64 Upper HN LEU 67 - QD1 LEU 67 4.18 6 0.05 0.20 + + ++ * + # peak 878 # SUP 4.30 Upper HG LEU 63 - HN ALA 64 4.85 7 0.07 0.30 +++ * + + + # peak 896 # SUP 6.79 Upper QD2 LEU 63 - HN ALA 64 4.39 8 0.10 0.31 + *++ + ++ + # peak 898 # SUP 5.89 Upper HN ASP- 44 - HB2 LEU 73 4.74 6 0.06 0.20 +++ +* + # peak 1005 # SUP 2.73 Upper HN THR 39 - QG2 THR 39 3.60 8 0.09 0.11 +*+ ++ + + + # peak 1045 # SUP 3.20 Upper HB3 GLN 30 - HN GLN 32 4.64 18 0.14 0.19 +++++++++*+++++ +++ # peak 1092 # SUP 2.50 Upper HN ASN 28 - HG3 GLU- 29 4.85 7 0.08 0.15 * + + +++ + # peak 1127 # SUP 3.47 Upper QG2 VAL 18 - HN ILE 19 3.65 12 0.17 0.41 + * ++ + ++ ++++ + # peak 1191 # SUP 4.83 Upper HN ASP- 44 - QD PHE 60 4.73 11 0.12 0.23 ++++ + ++* + + + # peak 1209 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.95 9 0.08 0.25 + + + + * ++ ++ # peak 94 # SUP 4.19 Upper HA GLU- 29 - HB2 GLU- 29 2.90 16 0.11 0.15 ++++++++ +++++ * + + # peak 193 # SUP 4.48 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 11 0.08 0.16 ++++ + ++ * + + + # peak 291 # SUP 4.26 Upper HA LEU 73 - QD2 LEU 73 3.13 8 0.12 0.31 +*+ +++ + + # peak 831 # SUP 5.90 Upper HB3 LEU 73 - QD2 LEU 73 3.10 8 0.04 0.11 +++ +++ * + # peak 849 # SUP 5.90 Upper HA LYS+ 74 - HG3 LYS+ 74 3.25 10 0.10 0.25 ++++ +*++ ++ # peak 855 # SUP 5.57 Upper HB2 GLU- 100 - HG2 GLU- 100 2.88 17 0.13 0.18 ++ ++++ +*++++++ +++ # peak 1201 # SUP 3.25 Upper HA LEU 115 - QD2 LEU 115 3.24 7 0.09 0.27 + *++ +++ # peak 1477 # SUP 7.24 Upper HA LEU 123 - QD1 LEU 123 3.03 6 0.07 0.25 ++ +* + + # peak 1580 # SUP 6.04 Upper HA LEU 123 - QD2 LEU 123 3.03 6 0.08 0.29 *+ ++ + + # peak 1581 # SUP 4.72 Upper HA GLU- 29 - HN GLN 30 3.36 20 0.22 0.24 +++++++++++++++*++++ # peak 2441 # SUP 5.46 Upper HB3 GLU- 29 - HN GLN 30 3.44 14 0.14 0.32 ++++ ++++++++ *+ # peak 2443 # SUP 4.38 Upper HG3 GLN 30 - HE21 GLN 30 3.99 18 0.14 0.17 ++++++++++++++*+ ++ # peak 2452 # SUP 3.56 Upper HB3 LEU 31 - HN GLN 32 3.89 11 0.13 0.28 + +++ + ++ +*+ + # peak 2464 # SUP 5.90 Upper QG2 ILE 56 - QD1 ILE 56 2.93 9 0.09 0.22 + + *+++ + ++ # peak 2492 # SUP 3.96 Upper HN ILE 56 - QG2 ILE 56 3.12 8 0.11 0.42 + *+ + ++ ++ # peak 2497 # SUP 6.49 Upper QG1 VAL 42 - QD PHE 60 3.21 7 0.08 0.22 + + ++ + + * # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.70 20 0.22 0.23 *+++++++++++++++++++ # peak 2622 # SUP 3.44 Upper HB3 PRO 52 - HD3 PRO 93 4.03 11 0.11 0.24 *+ ++ +++++ ++ # peak 2632 # SUP 1.50 Upper HN ILE 56 - QD1 ILE 56 3.72 6 0.07 0.30 ++ + + + * # peak 2695 # SUP 4.58 Upper QD1 ILE 56 - HN LYS+ 112 3.93 13 0.12 0.29 + ++++++ +++ + +* # peak 2696 # SUP 1.74 Upper HN LEU 63 - HG LEU 63 3.78 6 0.09 0.66 ++ + * + + # peak 2775 # SUP 7.61 Upper QG1 VAL 70 - HZ PHE 72 4.04 10 0.13 0.31 + + ++ + +* +++ # peak 2864 # SUP 2.00 Upper HA GLU- 79 - HN LEU 80 3.48 17 0.13 0.16 ++++* +++++ + ++++++ # peak 2914 # SUP 5.10 Upper HB VAL 83 - HN ALA 84 3.49 10 0.10 0.30 + + +*++ ++ ++ # peak 2929 # SUP 5.08 Upper QD1 LEU 63 - HB3 PHE 95 3.92 12 0.11 0.21 + + + ++++ ++* ++ # peak 3040 # SUP 0.91 Upper HA GLU- 100 - HN GLY 101 3.50 12 0.09 0.15 +++ +++ +*+ + ++ # peak 3098 # SUP 3.86 Upper QD PHE 55 - HA LYS+ 112 3.92 8 0.08 0.21 + +* + + ++ + # peak 3213 # SUP 0.76 Upper HN LEU 123 - HB3 LEU 123 3.38 10 0.09 0.12 *++ + + +++++ # peak 3350 # SUP 5.52 Upper QD PHE 60 - QB ALA 64 3.63 11 0.13 0.27 ++++ *+ +++ + + # peak 139 # SUP 0.95 Upper QD PHE 59 - HA ILE 119 4.29 9 0.12 0.48 + ++* + + + ++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.42 9 0.11 0.40 +++ + + + ++ * # peak 186 # SUP 1.50 Upper HA TRP 49 - HE3 TRP 49 4.60 10 0.08 0.21 + +++ +* + + + + # peak 231 # SUP 1.91 Angle PSI CYS 53 308.00 328.00 12 5.50 9.86 +*++++++ + +++ Angle PHI ARG+ 54 282.00 302.00 7 3.91 6.79 +++* ++ + 49 violated distance constraints. 2 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.64 +/- 0.14 A (0.44..0.90 A) Average heavy atom RMSD to mean : 1.11 +/- 0.13 A (0.89..1.33 A)