Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.01 23 8.5 1.50 1 4.4 0.23 2 50.4 5.52 2 5.29 24 8.9 1.42 1 4.7 0.27 1 46.6 6.64 3 5.36 29 10.0 1.42 2 4.6 0.23 2 55.0 6.19 4 5.39 25 9.1 1.46 2 5.8 0.24 2 59.0 6.62 5 5.50 26 8.9 1.48 2 5.0 0.23 3 54.6 8.74 6 5.61 31 10.1 1.55 1 5.1 0.24 4 55.3 6.10 7 5.61 30 10.1 1.49 1 5.3 0.25 3 52.4 6.63 8 5.66 31 9.6 1.56 2 4.8 0.23 2 59.2 5.62 9 5.66 32 9.8 1.48 2 5.9 0.23 1 50.4 6.06 10 5.82 30 10.6 1.56 0 5.6 0.18 2 61.4 6.37 11 5.83 25 8.4 1.50 3 7.4 0.30 2 54.2 7.24 12 5.97 33 10.6 1.46 1 6.5 0.30 3 52.3 6.42 13 6.38 23 10.2 1.47 4 5.2 0.29 2 45.1 6.89 14 6.47 26 10.1 1.49 4 5.4 0.29 4 46.5 5.93 15 6.66 24 9.7 1.49 4 5.4 0.28 4 50.6 7.73 16 6.66 33 10.6 1.48 4 6.7 0.50 1 51.2 5.56 17 6.81 30 11.2 1.45 4 6.0 0.29 3 59.6 8.39 18 6.82 36 12.0 1.41 2 6.4 0.23 4 77.5 7.95 19 6.84 35 12.1 1.55 0 6.9 0.18 2 77.3 7.46 20 6.92 33 10.6 1.46 6 8.4 0.53 2 57.3 5.93 Ave 6.01 29 10.1 1.48 2 5.8 0.27 2 55.8 6.70 +/- 0.60 4 1.0 0.04 2 1.0 0.09 1 8.4 0.92 Min 5.01 23 8.4 1.41 0 4.4 0.18 1 45.1 5.52 Max 6.92 36 12.1 1.56 6 8.4 0.53 4 77.5 8.74 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 GLU- 90 - HG2 GLU- 93 4.47 17 0.12 0.19 ++*++++++ +++++ ++ + # peak 204 # SUP 1.47 Upper HG3 PRO 37 - HN GLU- 40 4.02 10 0.14 0.36 +++++++ + + * # peak 272 # SUP 0.99 Upper HA HIS 51 - HN PHE 60 5.50 13 0.14 0.33 ++++*+ + +++ ++ + # peak 328 # SUP 0.77 Upper HN LYS+ 73 - HB3 LYS+ 77 4.97 20 0.46 0.65 +++++++++++++++++*++ # peak 407 # SUP 0.81 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.73 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.54 Upper HN HIS 69 - HZ PHE 70 5.40 20 0.30 0.48 ++++++++++++++++*+++ # peak 495 # SUP 4.82 Upper HG3 ARG+ 78 - HN LYS+ 80 4.27 20 0.22 0.30 +*++++++++++++++++++ # peak 551 # SUP 3.80 Upper HB3 ASN 65 - HN LYS+ 67 5.36 6 0.06 0.22 + +++ + * # peak 569 # SUP 3.77 Upper HG2 LYS+ 77 - HN LEU 79 4.08 20 0.35 0.42 +++++++++++++++*++++ # peak 578 # SUP 2.62 Upper HN ARG+ 58 - HG3 ARG+ 58 4.33 14 0.12 0.22 + ++ ++*++ +++ +++ # peak 651 # SUP 4.58 Upper HN GLY 47 - HA1 GLY 49 5.50 15 0.14 0.32 +++ + *+++ +++++ + + # peak 707 # SUP 2.25 HN GLY 47 - HA ILE 61 # SUP 1.76 Upper HN ARG+ 78 - HG3 ARG+ 78 4.17 6 0.06 0.21 ++* + + + # peak 767 # SUP 7.80 Upper HG LEU 54 - HN ALA 55 5.06 6 0.07 0.21 * ++ ++ + # peak 799 # SUP 6.50 Upper HN ASP- 44 - HG LEU 45 5.26 12 0.10 0.18 ++++++* + ++ ++ # peak 844 # SUP 3.78 Upper HA GLU- 40 - HN PHE 41 3.50 17 0.11 0.14 ++++++++*++ ++++ + + # peak 931 # SUP 3.05 Upper HN GLU- 91 - HG2 GLU- 93 4.48 20 0.14 0.19 +++*++++++++++++++++ # peak 941 # SUP 1.15 Upper HA GLN 81 - HA VAL 84 4.01 7 0.06 0.32 +*+ ++ + + # peak 108 # SUP 0.96 HA LYS+ 80 - HA VAL 84 # SUP 1.16 Upper HB3 PRO 37 - HD2 PRO 43 4.19 9 0.09 0.22 ++ + * ++++ + # peak 398 # SUP 2.66 Upper HB3 SER 72 - HB3 LYS+ 73 3.60 20 0.35 0.44 ++++++++++++++++*+++ # peak 638 # SUP 3.66 HA SER 72 - HB3 LYS+ 73 # SUP 3.77 Upper HG3 PRO 37 - HG3 PRO 43 2.42 12 0.16 0.38 + +++++ * +++++ # peak 765 # SUP 2.12 Upper HA PHE 70 - QE PHE 70 4.10 20 0.80 0.97 ++++++++++++++*+++++ # peak 1512 # SUP 5.39 Upper HD2 ARG+ 58 - HB2 TYR 59 3.64 10 0.20 0.55 +*+++ + + +++ # peak 1772 # SUP 5.45 Upper HD2 ARG+ 58 - HB3 TYR 59 3.85 10 0.14 0.39 +++++ + + ++* # peak 1773 # SUP 5.92 Upper HA THR 68 - HB3 HIS 69 4.08 20 1.48 1.56 +++++++*++++++++++++ # peak 1892 # SUP 4.46 Upper HB2 HIS 69 - HZ PHE 70 5.50 10 0.10 0.23 ++* + + + + + + + # peak 1945 # SUP 4.20 Upper QD2 LEU 45 - HA2 GLY 49 5.10 16 0.21 0.50 ++++++ +* +++++++ + # peak 1998 # SUP 2.57 Upper HB3 LYS+ 76 - HN LYS+ 77 3.79 8 0.07 0.19 *++++ + + + # peak 2263 # SUP 7.72 HB3 LYS+ 73 - HN LYS+ 77 # SUP 2.77 Upper HE1 HIS 69 - QD PHE 70 4.46 6 0.08 0.29 + + + +* + # peak 42 # SUP 1.96 Upper HD2 ARG+ 58 - QD TYR 59 3.94 20 0.24 0.32 ++++++++*+++++++++++ # peak 88 # SUP 6.17 Upper HB3 CYS 53 - QD PHE 70 5.25 6 0.09 0.42 + +* + + + # peak 136 # SUP 3.07 Upper HN LEU 66 - QE PHE 70 4.55 20 0.31 0.56 +++++++++++++*++++++ # peak 166 # SUP 3.08 Upper HA2 GLY 49 - QE TYR 59 4.86 8 0.10 0.24 + ++++ + +* # peak 220 # SUP 3.20 Upper QD1 LEU 45 - QE TYR 59 4.54 7 0.09 0.26 + +++*+ + # peak 228 # SUP 2.00 Angle PSI THR 68 309.00 329.00 7 4.65 8.39 + + +++ * + Angle PHI ARG+ 78 287.00 307.00 6 3.81 7.95 + + + + * + Angle PSI ARG+ 78 312.00 332.00 9 4.52 6.79 ++++ + + + +* 32 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.62 +/- 0.16 A (0.40..0.92 A) Average heavy atom RMSD to mean : 1.22 +/- 0.19 A (0.92..1.68 A)