Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.99 9 50.7 1.38 39 29.1 0.38 17 231.3 19.82 2 42.47 10 54.9 1.27 36 28.7 0.54 21 254.4 15.97 3 44.10 12 53.4 1.44 41 27.2 0.47 14 180.0 13.40 4 44.78 10 51.0 1.38 40 28.2 0.56 15 233.4 27.12 5 46.27 10 54.7 1.50 36 29.1 0.49 20 251.6 27.49 6 46.66 8 54.8 1.48 35 32.3 0.61 18 216.8 21.61 7 47.09 9 58.4 1.39 38 31.1 0.56 22 242.8 17.07 8 47.24 9 57.3 1.49 29 28.3 0.56 27 319.6 22.29 9 47.41 12 56.6 1.47 39 31.1 0.48 19 252.8 17.53 10 47.55 12 56.7 1.64 40 31.1 0.67 15 182.1 12.05 11 47.62 8 53.5 1.70 35 28.9 0.48 22 301.4 30.12 12 47.64 10 54.2 1.64 37 30.4 0.56 24 288.4 23.21 13 48.21 12 59.4 1.62 38 28.6 0.58 14 183.7 13.19 14 48.74 9 58.6 1.34 44 32.0 0.56 16 208.7 17.59 15 49.20 11 58.8 1.57 36 27.9 0.51 15 249.7 27.38 16 49.21 14 55.6 1.34 36 27.6 0.51 23 294.2 23.08 17 49.23 10 57.8 1.49 38 30.4 0.58 21 260.1 17.37 18 49.24 9 60.4 1.19 49 34.1 0.51 22 240.8 17.05 19 49.71 9 60.7 1.58 43 31.9 0.61 18 226.0 19.00 20 49.84 11 58.0 1.49 50 34.3 0.60 19 183.7 11.21 Ave 47.11 10 56.3 1.47 39 30.1 0.54 19 240.1 19.68 +/- 2.49 2 2.8 0.13 5 2.0 0.06 4 39.7 5.35 Min 39.99 8 50.7 1.19 29 27.2 0.38 14 180.0 11.21 Max 49.84 14 60.7 1.70 50 34.3 0.67 27 319.6 30.12 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA GLU- 91 - HN ARG+ 94 3.45 10 0.83 1.49 +++ + + + + + *+ # peak 174 # SUP 0.66 HA GLN 81 - HN ARG+ 94 # SUP 0.02 HA ARG+ 78 - HN ARG+ 94 # SUP 0.02 HA LEU 54 - HN ARG+ 94 # SUP 0.02 HA LYS+ 80 - HN ARG+ 94 # SUP 0.02 HA LEU 50 - HN ARG+ 94 # SUP 0.02 HA ALA 55 - HN ARG+ 94 # SUP 0.02 HA HIS 75 - HN ARG+ 94 # SUP 0.02 Upper HN GLU- 90 - HA ALA 92 3.32 17 1.26 1.64 ++++++++++ *++++ + + # peak 203 # SUP 1.97 HN GLU- 90 - HA ARG+ 94 # SUP 1.63 Upper HB3 SER 72 - HB3 LYS+ 73 3.18 8 0.82 1.02 + +++ + + *+ # peak 638 # SUP 2.50 HA SER 72 - HB3 LYS+ 73 # SUP 3.72 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.32 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.37 HA SER 72 - HB3 LYS+ 76 # SUP 0.16 Upper HA PHE 41 - HG3 PRO 43 3.22 7 0.80 1.58 + + + ++ + * # peak 760 # SUP 2.64 HG3 PRO 46 - HB3 SER 72 # SUP 0.22 HG3 PRO 46 - HA SER 72 # SUP 0.54 HG3 PRO 46 - HA ARG+ 71 # SUP 0.08 HG3 PRO 46 - HB3 SER 100 # SUP 0.02 HA PHE 41 - HG3 PRO 46 # SUP 0.02 HG3 PRO 46 - HA SER 83 # SUP 0.02 HG3 PRO 43 - HB3 SER 100 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.62 20 1.07 1.30 ++*+++++++++++++++++ # peak 1512 # SUP 5.92 Upper HA PHE 70 - HZ PHE 70 5.20 20 1.17 1.26 +++++*++++++++++++++ # peak 1516 # SUP 5.48 Upper HD2 ARG+ 58 - HB2 TYR 59 3.22 7 0.51 1.38 + *+ ++ ++ # peak 1772 # SUP 5.69 HB2 CYS 53 - HB2 TYR 59 # SUP 2.81 Upper HB THR 68 - HN PHE 70 3.86 18 1.11 1.34 +++++++++++++ +*+ ++ # peak 2036 # SUP 2.95 HB THR 64 - HN PHE 70 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 HB THR 64 - HN GLN 81 # SUP 0.02 Upper HG LEU 54 - HA LEU 79 4.37 6 0.56 1.35 * ++ +++ # peak 2174 # SUP 0.71 HA LEU 79 - HB3 GLU- 85 # SUP 0.21 HD3 LYS+ 77 - HA LEU 79 # SUP 0.22 HD3 LYS+ 73 - HA LEU 79 # SUP 0.02 HA THR 64 - HD3 LYS+ 73 # SUP 0.02 HG LEU 54 - HA THR 64 # SUP 0.02 HA THR 64 - HD3 LYS+ 77 # SUP 0.02 Angle PHI ARG+ 52 206.00 254.00 8 3.57 12.04 + + ++ * ++ + Angle PSI CYS 53 118.00 150.00 10 6.40 19.00 ++ ++++ ++*+ Angle PHI LEU 54 289.00 309.00 8 5.25 17.15 + + + ++*+ + Angle PHI TYR 59 206.00 254.00 9 5.84 18.89 +++ + ++ + + * Angle PHI THR 64 280.00 300.00 13 8.30 30.12 ++++ +++ +*+++ + Angle PSI THR 64 309.00 329.00 11 5.36 13.01 *+ + ++++ + +++ Angle PHI ASN 65 287.00 307.00 7 3.52 10.67 + + + ++* + Angle PSI ASN 65 309.00 335.00 9 4.77 13.69 + + +++ +* + + Angle PHI LEU 66 285.00 305.00 12 6.72 16.03 ++++ + *+ +++ ++ Angle PHI LYS+ 67 285.00 305.00 12 5.99 15.97 *+ ++ + + ++++ ++ Angle PSI HIS 69 311.00 331.00 13 6.16 12.60 + +* ++++ ++ ++++ Angle PHI PHE 70 266.00 302.00 17 9.10 17.80 ++++ ++ + +++++*++++ Angle PSI LYS+ 73 314.00 334.00 8 4.96 12.72 + + + * + +++ Angle PHI ASP- 74 285.00 305.00 11 6.49 13.79 + * +++ + + ++++ Angle PHI HIS 75 286.00 306.00 6 3.34 8.33 +++* + + Angle PHI LYS+ 76 285.00 305.00 8 4.06 13.77 +++ + *+ ++ Angle PSI LYS+ 76 310.00 330.00 8 3.34 12.50 ++ + + ++*+ Angle PHI LYS+ 77 285.00 305.00 9 5.26 11.82 + + + +* + + + + Angle PSI LYS+ 77 308.00 328.00 8 4.93 19.82 * +++ ++ ++ Angle PHI ARG+ 78 287.00 307.00 7 4.19 15.49 + + *+ +++ Angle PSI ARG+ 78 312.00 332.00 7 4.17 16.24 + ++ ++ + * Angle PSI LEU 79 310.00 330.00 12 7.30 27.49 + * + ++++++ ++ + Angle PHI LEU 82 271.00 301.00 6 3.43 11.20 + + ++ * + Angle PHI GLU- 90 283.00 303.00 13 6.97 15.68 +++ * ++ + +++ +++ Angle PSI GLU- 90 311.00 331.00 10 7.18 27.12 * ++ + +++ ++ + Angle PHI GLU- 93 284.00 304.00 7 3.60 9.16 ++ + + + * + Angle PSI GLU- 93 312.00 332.00 15 10.80 21.61 +++++* ++ ++ + ++++ Angle PHI ARG+ 94 287.00 307.00 16 9.83 15.54 ++++*+ ++ +++ + ++++ 9 violated distance constraints. 28 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 4.42 +/- 0.44 A (3.80..5.32 A) Average heavy atom RMSD to mean : 4.97 +/- 0.55 A (4.30..6.51 A)