Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.17 31 11.5 1.39 2 7.9 0.22 8 100.5 6.97 2 7.25 37 12.9 1.37 3 7.1 0.27 7 92.5 8.84 3 7.68 40 13.4 1.31 6 8.0 0.26 6 72.6 7.40 4 7.92 44 13.6 1.45 5 7.8 0.27 4 86.1 10.56 5 7.97 37 13.4 1.35 2 7.4 0.29 4 79.0 9.46 6 8.11 30 12.4 1.30 5 7.1 0.26 5 92.5 11.40 7 8.12 42 14.1 1.38 1 8.8 0.35 3 76.5 9.15 8 8.17 44 13.5 1.32 3 9.8 0.29 5 70.1 10.16 9 8.20 38 13.7 1.48 5 8.3 0.30 4 70.7 8.11 10 8.32 33 12.3 1.31 5 10.3 0.32 7 80.5 10.43 11 8.41 48 14.2 1.28 3 9.7 0.23 5 96.5 14.95 12 8.44 36 13.7 1.30 4 7.2 0.25 6 89.7 8.15 13 8.50 45 14.0 1.39 5 9.1 0.25 6 104.9 9.87 14 8.51 41 13.6 1.33 5 9.2 0.34 6 80.2 9.69 15 8.56 45 14.1 1.29 4 9.2 0.29 6 83.3 7.82 16 8.58 37 13.6 1.34 7 7.8 0.33 5 109.9 12.97 17 8.62 40 13.0 1.37 8 9.6 0.32 6 115.6 10.33 18 8.85 45 15.0 1.37 3 7.8 0.26 8 93.9 9.21 19 8.94 37 13.0 1.29 6 10.0 0.40 8 94.2 9.90 20 9.00 39 13.2 1.30 4 9.5 0.50 7 119.2 18.33 Ave 8.27 39 13.4 1.35 4 8.6 0.30 6 90.4 10.18 +/- 0.48 5 0.7 0.05 2 1.0 0.06 1 14.0 2.60 Min 7.17 30 11.5 1.28 1 7.1 0.22 3 70.1 6.97 Max 9.00 48 15.0 1.48 8 10.3 0.50 8 119.2 18.33 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 HA HIS 51 - HN PHE 60 5.50 7 0.08 0.30 ++ + + * ++ # peak 328 # SUP 0.71 Upper HN HIS 69 - HZ PHE 70 5.43 19 0.37 0.56 +++*++++++++ +++++++ # peak 495 # SUP 4.94 Upper HG3 ARG+ 78 - HN LYS+ 80 4.30 17 0.26 0.54 ++++*++ ++++ +++++ + # peak 551 # SUP 3.28 Upper HG2 LYS+ 77 - HN LEU 79 4.10 15 0.23 0.76 +++++ +++ + ++ *++ + # peak 578 # SUP 2.25 QB ALA 55 - HN LEU 79 # SUP 0.94 Upper HN LEU 79 - HG3 LYS+ 80 4.26 20 0.28 0.58 +++++++++++++++++*++ # peak 588 # SUP 5.26 HN LEU 79 - HD2 LYS+ 80 # SUP 4.93 HN LEU 79 - HG2 LYS+ 80 # SUP 6.55 Upper HN ARG+ 58 - HG3 ARG+ 58 4.35 11 0.12 0.26 + +++ + * ++ + ++ # peak 651 # SUP 4.80 Upper HB2 LEU 45 - HN GLY 48 5.50 6 0.07 0.29 + + * + ++ # peak 698 # SUP 4.15 Upper HN GLY 47 - HA1 GLY 49 5.50 12 0.10 0.21 +*+++ ++ + ++++ # peak 707 # SUP 2.44 HN GLY 47 - HA ILE 61 # SUP 1.49 Upper HA PRO 43 - HN LEU 45 5.20 11 0.11 0.25 +++ + ++ + * +++ # peak 789 # SUP 2.28 Upper HN ASP- 44 - HG LEU 45 5.29 7 0.08 0.21 ++ *++ + + # peak 844 # SUP 3.78 Upper HN ALA 95 - HA ALA 96 4.59 16 0.19 0.33 + +++++++++*+++ ++ # peak 970 # SUP 1.00 Upper HB3 PRO 37 - HA GLU- 40 4.24 6 0.08 0.54 + ++ * + + # peak 276 # SUP 0.75 Upper HA GLU- 40 - HG2 LYS+ 80 4.40 7 0.07 0.15 ++ + *+ ++ # peak 280 # SUP 1.31 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.91 Upper QB ALA 55 - HA ALA 96 3.25 6 0.06 0.24 + + + ++* # peak 370 # SUP 1.71 QB ALA 55 - HA ALA 95 # SUP 0.96 Upper HB3 GLU- 93 - HG2 GLU- 93 2.41 13 0.15 0.35 ++++ +++ + *++ ++ # peak 570 # SUP 3.39 Upper HB3 SER 72 - HB3 LYS+ 73 3.60 20 0.41 0.45 ++++++++++++++++*+++ # peak 638 # SUP 3.64 HA SER 72 - HB3 LYS+ 73 # SUP 3.63 Upper HG LEU 54 - HG2 LYS+ 80 3.27 20 0.47 0.74 +++++++++++*++++++++ # peak 871 # SUP 2.40 HG LEU 54 - HG3 LYS+ 80 # SUP 2.96 Upper HG LEU 45 - QD2 LEU 50 4.38 11 0.15 0.49 + ++* + ++ + +++ # peak 1260 # SUP 3.00 Upper HA PHE 70 - QE PHE 70 4.10 20 0.62 0.76 ++++++++++*+++++++++ # peak 1512 # SUP 5.32 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 6 0.05 0.18 + + +*+ + # peak 1529 # SUP 2.84 Upper HG12 ILE 61 - HA ASN 65 5.50 9 0.11 0.35 + + + ++ + *++ # peak 1584 # SUP 1.32 Upper HB2 LEU 82 - HN ALA 96 4.44 11 0.13 0.33 + ++ + ++++ ++* # peak 1673 # SUP 1.50 Upper HG LEU 54 - HA LEU 82 3.96 20 0.76 0.88 ++++++*+++++++++++++ # peak 1682 # SUP 3.24 Upper HD2 ARG+ 58 - HB3 TYR 59 3.86 20 0.45 0.72 ++++++++++++++++++*+ # peak 1773 # SUP 5.91 Upper HA THR 68 - HB3 HIS 69 4.31 20 1.35 1.48 ++++++++*+++++++++++ # peak 1892 # SUP 4.46 Upper HA HIS 51 - HG LEU 66 4.58 7 0.09 0.35 * ++ + + ++ # peak 1897 # SUP 2.22 Upper HG LEU 66 - QD PHE 70 4.65 9 0.16 0.44 + + * + + ++++ # peak 1902 # SUP 3.98 HG LEU 66 - HN HIS 69 # SUP 6.09 Upper HB2 HIS 69 - HZ PHE 70 5.50 18 0.26 0.49 ++++ +++++++ +*+++++ # peak 1945 # SUP 4.24 Upper HB THR 68 - HN PHE 70 4.37 20 0.47 0.60 ++++++++++++++++++*+ # peak 2036 # SUP 2.96 Upper HA1 GLY 47 - HA ILE 61 4.73 9 0.12 0.36 + + ++* + ++ + # peak 2077 # SUP 1.09 HA1 GLY 47 - HA1 GLY 49 # SUP 2.19 Upper HB2 SER 72 - HE1 HIS 75 5.50 14 0.22 0.52 + + ++* + +++++ +++ # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HE1 HIS 75 - HD3 ARG+ 78 5.18 8 0.08 0.35 ++ + ++ + *+ # peak 51 # SUP 1.70 Upper HB3 ASP- 74 - HE1 HIS 75 4.59 16 0.18 0.40 +++++++++ + + ++*+ + # peak 52 # SUP 1.94 HB2 CYS 53 - HE1 HIS 75 # SUP 0.02 Upper HE1 HIS 75 - HB2 ARG+ 78 5.07 16 0.25 0.64 + +++++* +++++ + +++ # peak 54 # SUP 2.11 HB3 LEU 54 - HE1 HIS 75 # SUP 0.19 Upper QD TYR 87 - HA GLN 89 5.16 8 0.10 0.35 ++ * + ++ ++ # peak 77 # SUP 0.56 HA VAL 84 - QD TYR 87 # SUP 0.75 Upper HD2 ARG+ 58 - QD TYR 59 3.93 19 0.28 0.36 +++++++++ +++++*++++ # peak 88 # SUP 6.48 Upper HG LEU 66 - QD PHE 70 4.77 10 0.22 0.69 + ++* + + ++++ # peak 139 # SUP 3.98 Upper QE PHE 60 - HN LEU 66 4.64 13 0.13 0.36 + + ++*+++++ +++ # peak 148 # SUP 2.99 Upper HN LEU 66 - QE PHE 70 4.54 19 0.29 0.57 +++ ++++++++++++*+++ # peak 166 # SUP 3.07 Upper HA LYS+ 67 - QE PHE 70 3.87 8 0.10 0.39 + * + ++ ++ + # peak 170 # SUP 7.78 HA PHE 70 - QE PHE 70 # SUP 5.32 Upper HA LYS+ 67 - HZ PHE 70 5.50 7 0.08 0.34 + * + + ++ + # peak 178 # SUP 5.61 HA PHE 70 - HZ PHE 70 # SUP 5.19 Upper HA2 GLY 49 - QE TYR 59 4.85 10 0.08 0.16 ++ ++++++ + * # peak 220 # SUP 3.25 Upper QD1 LEU 50 - QE TYR 59 5.27 8 0.08 0.25 + *+ ++ + ++ # peak 227 # SUP 1.42 Angle PSI ALA 55 318.00 342.00 6 3.34 7.10 + + +*+ + Angle PHI PHE 70 266.00 302.00 12 5.41 7.43 +++* + + + +++ ++ Angle PHI LYS+ 76 285.00 305.00 8 3.73 7.39 +++ + + + + * Angle PHI LYS+ 77 285.00 305.00 7 4.31 12.97 ++ + + *++ Angle PSI LYS+ 80 311.00 331.00 17 8.03 11.49 +++ ++++++ ++++ +++* Angle PHI GLN 81 282.00 302.00 17 6.04 9.84 +++ ++++++ ++++ +++* Angle PSI GLN 81 312.00 338.00 11 5.15 14.95 + + + +*+ +++ ++ Angle PHI LEU 82 271.00 301.00 6 4.38 11.64 + +* ++ + 43 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.76 +/- 0.26 A (0.47..1.39 A) Average heavy atom RMSD to mean : 1.36 +/- 0.25 A (1.11..1.93 A)