Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.06 19 45.3 1.18 26 24.1 0.59 18 223.9 18.11 2 32.19 18 48.0 1.14 23 17.9 0.44 15 180.4 19.31 3 32.49 15 44.6 1.17 23 22.8 0.37 15 211.2 33.91 4 32.54 20 48.6 1.16 21 19.9 0.37 15 194.1 16.69 5 33.04 18 45.1 1.18 30 22.9 0.45 17 197.3 20.73 6 33.92 18 48.0 1.35 23 23.9 0.45 13 173.9 25.99 7 34.16 20 47.9 1.18 28 26.2 0.50 16 190.5 14.45 8 35.40 16 49.3 1.16 28 25.4 0.46 18 220.7 17.87 9 36.23 21 49.3 1.14 25 21.9 0.45 18 255.0 29.76 10 36.90 23 49.2 1.19 26 24.6 0.43 14 237.5 28.51 11 36.92 16 47.8 1.20 32 25.6 0.43 18 258.1 28.11 12 37.34 18 46.3 1.17 23 24.8 0.56 18 299.0 26.00 13 37.81 22 48.9 1.20 23 22.9 0.45 13 244.1 27.76 14 38.18 26 50.2 1.28 26 23.3 0.43 14 221.4 22.61 15 38.40 22 50.9 1.19 20 25.4 0.69 16 217.5 21.19 16 38.43 24 51.1 1.24 28 26.6 0.47 14 172.5 11.58 17 38.45 21 48.8 1.20 25 25.0 0.41 21 282.4 29.49 18 39.11 22 49.7 1.16 37 28.8 0.53 21 240.3 18.16 19 39.26 25 53.9 1.14 31 23.2 0.48 17 193.1 14.03 20 39.34 19 52.0 1.24 28 23.9 0.47 20 270.3 31.38 Ave 36.11 20 48.7 1.19 26 24.0 0.47 17 224.2 22.78 +/- 2.57 3 2.3 0.05 4 2.3 0.07 2 35.4 6.30 Min 32.06 15 44.6 1.14 20 17.9 0.37 13 172.5 11.58 Max 39.34 26 53.9 1.35 37 28.8 0.69 21 299.0 33.91 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ASP- 36 - HB3 PRO 37 4.29 19 0.83 0.95 ++++++++++++++* ++++ # peak 95 # SUP 3.41 Upper HN HIS 69 - HZ PHE 70 4.88 20 0.79 0.97 ++++++++*+++++++++++ # peak 495 # SUP 5.51 Upper HG3 ARG+ 78 - HN LYS+ 80 3.86 13 0.71 1.13 + ++ ++*++ ++ + ++ # peak 551 # SUP 4.17 HG2 PRO 37 - HN LYS+ 80 # SUP 0.54 HG3 PRO 43 - HN LYS+ 80 # SUP 0.65 Upper HG2 LYS+ 77 - HN LEU 79 3.69 16 0.73 1.06 + ++*+++ ++++ +++ ++ # peak 578 # SUP 2.52 Upper HG3 ARG+ 71 - HN SER 72 4.17 6 0.43 0.75 + * ++ ++ # peak 626 # SUP 5.82 Upper HA PRO 43 - HN LEU 45 4.67 10 0.49 0.99 ++ ++ + + +* ++ # peak 789 # SUP 2.28 Upper HB3 SER 72 - HB3 LYS+ 73 3.17 20 0.84 0.99 ++++++++++++++*+++++ # peak 638 # SUP 2.99 HA SER 72 - HB3 LYS+ 73 # SUP 3.15 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.50 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 Upper HB3 GLU- 91 - HG2 GLU- 93 2.64 7 0.47 1.07 + + + + *++ # peak 702 # SUP 2.20 HB3 GLU- 90 - HG2 GLU- 93 # SUP 1.90 Upper HB3 LEU 54 - HG3 LYS+ 80 3.45 7 0.51 1.02 * ++ + + ++ # peak 870 # SUP 1.95 HB3 LEU 54 - HG2 LYS+ 80 # SUP 1.27 HG2 LYS+ 80 - HB3 ARG+ 94 # SUP 0.09 HG3 LYS+ 80 - HB3 ARG+ 94 # SUP 0.11 Upper HG LEU 45 - QD2 LEU 50 3.86 7 0.47 0.79 + ++++ +* # peak 1260 # SUP 3.00 Upper HA PHE 70 - QE PHE 70 3.61 20 1.07 1.18 +++++++++++++*++++++ # peak 1512 # SUP 6.05 Upper HA PHE 70 - HZ PHE 70 5.19 20 1.17 1.20 ++++++++++++++++*+++ # peak 1516 # SUP 5.55 Upper HA PHE 60 - HB ILE 61 4.86 20 0.85 0.94 ++++++++*+++++++++++ # peak 1577 # SUP 6.16 HA TYR 59 - HB ILE 61 # SUP 1.54 Upper HG LEU 54 - HA LEU 82 3.49 12 0.64 1.12 +++ ++*+ +++++ # peak 1682 # SUP 3.18 Upper HD2 ARG+ 58 - HB3 TYR 59 3.40 14 0.69 1.05 +++ + +++*++++++ # peak 1773 # SUP 5.87 HB2 CYS 53 - HB3 TYR 59 # SUP 1.33 Upper QD2 LEU 45 - HA2 GLY 49 4.50 7 0.38 0.94 + + + ++ * + # peak 1998 # SUP 2.90 Upper HB THR 68 - HN PHE 70 3.85 20 1.11 1.24 +++++++++++++++*++++ # peak 2036 # SUP 2.95 Upper HB2 SER 72 - HE1 HIS 75 5.09 6 0.50 1.03 * +++ + + # peak 49 # SUP 0.98 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HE1 HIS 75 - HB2 ARG+ 78 4.57 6 0.45 0.72 ++ + + *+ # peak 54 # SUP 2.18 HB3 LEU 54 - HE1 HIS 75 # SUP 0.13 HB3 LEU 66 - HE1 HIS 75 # SUP 0.02 HG3 ARG+ 71 - HE1 HIS 75 # SUP 0.44 HE1 HIS 75 - HB3 LYS+ 77 # SUP 0.75 Upper HD2 ARG+ 58 - QD TYR 59 3.54 8 0.61 1.35 +*+ + + +++ # peak 88 # SUP 6.39 HB2 CYS 53 - QD TYR 59 # SUP 2.71 Upper HN LEU 66 - QE PHE 70 4.09 15 0.72 0.95 +++ +*+ +++++ ++++ # peak 166 # SUP 3.04 Angle PSI HIS 51 112.00 150.00 16 9.03 17.17 ++ + +++++* +++++++ Angle PHI TYR 59 206.00 254.00 13 6.20 14.29 +++*+ ++ ++ ++ ++ Angle PSI THR 64 309.00 329.00 8 5.23 17.28 + + +++ + *+ Angle PSI ASN 65 309.00 335.00 8 3.25 10.13 + + +++ + +* Angle PHI LEU 66 285.00 305.00 8 4.15 13.67 + + ++ *+++ Angle PHI LYS+ 67 285.00 305.00 6 3.50 8.55 *+ ++ + + Angle PSI HIS 69 311.00 331.00 14 5.50 6.87 + ++*++ ++++ + +++ Angle PHI PHE 70 266.00 302.00 20 9.67 12.58 +++++++++++++*++++++ Angle PHI HIS 75 286.00 306.00 6 3.31 6.66 + +* ++ + Angle PHI LYS+ 76 285.00 305.00 15 6.80 16.31 +++ *+ + ++++ +++++ Angle PHI LEU 79 285.00 305.00 12 6.40 14.39 ++++*+ +++++ + Angle PHI LYS+ 80 286.00 306.00 6 4.67 25.99 *+ ++++ Angle PSI LYS+ 80 311.00 331.00 8 5.06 18.69 + + + *+ ++ + Angle PHI GLN 81 282.00 302.00 6 3.94 14.28 + + *+ + + Angle PSI GLN 81 312.00 338.00 8 4.73 17.87 + + ++ * ++ + Angle PHI LEU 82 271.00 301.00 7 5.59 21.19 + ++ + +* + Angle PHI GLU- 90 283.00 303.00 8 5.50 14.78 ++ * ++ + ++ Angle PSI GLU- 90 311.00 331.00 14 7.66 22.01 ++ ++ ++++ * + ++++ Angle PHI GLU- 91 273.00 305.00 11 6.39 17.64 ++ ++ + + * ++++ Angle PHI GLU- 93 284.00 304.00 7 3.21 10.70 * + + + +++ Angle PSI GLU- 93 312.00 332.00 19 12.37 25.16 +++++ +++++*++++++++ Angle PHI ARG+ 94 287.00 307.00 15 11.44 25.05 +++++ + +++*++ + ++ Angle PSI ARG+ 94 309.00 333.00 13 13.77 33.91 * + +++++++ +++ + Angle PHI ALA 95 276.00 304.00 12 13.25 30.19 +++ +++++ +++* 21 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.77 +/- 0.18 A (0.54..1.19 A) Average heavy atom RMSD to mean : 1.39 +/- 0.18 A (1.16..1.78 A)