Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 27.85 5 29.8 1.63 24 20.2 0.43 22 257.4 28.71 2 28.86 6 33.6 1.68 16 16.6 0.41 19 250.5 28.11 3 30.25 8 35.0 1.66 14 13.0 0.41 18 233.6 22.81 4 31.16 5 34.8 1.67 18 18.7 0.48 23 292.2 29.00 5 31.80 9 33.2 1.61 21 20.5 0.40 22 253.4 28.23 6 31.87 6 33.5 1.63 21 21.2 0.45 14 221.0 38.78 7 32.30 6 34.4 1.68 27 21.8 0.42 24 245.2 24.41 8 32.66 4 35.3 1.52 19 19.6 0.53 16 248.1 50.37 9 33.41 6 33.3 1.40 21 20.8 0.46 27 360.1 33.61 10 34.84 6 35.6 1.70 33 23.5 0.41 14 239.3 26.25 11 35.57 7 39.1 1.84 28 21.8 0.37 17 222.0 23.68 12 36.65 4 36.6 1.60 24 19.8 0.43 22 345.3 35.98 13 36.83 6 37.8 1.73 18 17.3 0.42 19 306.6 63.43 14 37.00 9 35.6 1.61 35 26.0 0.49 26 301.9 30.38 15 37.47 6 37.6 1.76 26 23.9 0.52 23 327.7 27.53 16 38.10 7 37.8 2.06 30 21.8 0.54 13 225.1 40.31 17 38.46 7 40.2 1.35 26 21.5 0.67 18 295.7 44.81 18 38.87 6 38.9 1.64 26 23.0 0.57 18 257.8 50.32 19 38.89 9 40.5 1.54 21 19.6 0.66 19 276.8 48.74 20 39.16 7 39.0 1.65 30 22.7 0.56 21 290.6 37.93 Ave 34.60 6 36.1 1.65 24 20.7 0.48 20 272.5 35.67 +/- 3.49 1 2.7 0.14 6 2.8 0.08 4 40.0 10.77 Min 27.85 4 29.8 1.35 14 13.0 0.37 13 221.0 22.81 Max 39.16 9 40.5 2.06 35 26.0 0.67 27 360.1 63.43 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 TYR 59 - HN ILE 61 4.12 19 1.46 2.06 ++++++++++++ ++*++++ # peak 455 # SUP 7.48 Upper HA LEU 54 - HG3 ARG+ 78 3.00 6 0.62 1.20 * + + + + + # peak 238 # SUP 3.72 HG3 ARG+ 78 - HA GLN 81 # SUP 0.69 HG3 PRO 43 - HA GLN 81 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 2.44 6 0.71 1.62 * ++ +++ # peak 638 # SUP 2.59 HA SER 72 - HB3 LYS+ 73 # SUP 3.79 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.71 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.91 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.73 HA PHE 41 - HB2 LYS+ 80 # SUP 0.16 Upper HA LEU 66 - HB3 LYS+ 67 4.48 17 1.00 1.30 +++++++ ++++ +++* ++ # peak 944 # SUP 5.68 HA LEU 66 - HG3 ARG+ 71 # SUP 0.24 Upper HA TYR 59 - HG13 ILE 61 5.50 6 0.51 1.12 + *+ + ++ # peak 1588 # SUP 4.85 Upper HB2 PHE 60 - QE PHE 70 4.59 6 0.58 1.64 ++ + + *+ # peak 171 # SUP 1.40 HB3 PHE 60 - QE PHE 70 # SUP 0.74 QE PHE 70 - HE3 LYS+ 73 # SUP 0.02 HB2 PHE 41 - QE PHE 70 # SUP 0.02 HB3 PHE 41 - QE PHE 70 # SUP 0.02 Upper HG LEU 50 - HN TYR 59 4.37 7 0.65 1.55 + ++++ *+ # peak 1781 # SUP 2.44 HN TYR 59 - HB3 LEU 79 # SUP 1.13 HN TYR 59 - HD2 LYS+ 77 # SUP 0.02 HN TYR 59 - HG2 LYS+ 73 # SUP 0.02 HA TYR 59 - HB3 ASN 65 # SUP 2.25 Angle PSI PHE 41 114.00 136.00 12 6.51 19.77 +++ ++++ ++ +* + Angle PHI ASP- 42 231.00 279.00 8 7.13 24.25 + + * ++ ++ + Angle PSI ASP- 42 118.00 152.00 8 3.92 12.56 + *+ + ++ + + Angle PSI ARG+ 52 129.00 163.00 7 5.01 20.22 + + *+++ + Angle PHI CYS 53 265.00 307.00 8 5.36 16.68 + * ++ +++ + Angle PSI CYS 53 118.00 150.00 8 9.50 37.93 + + ++ + + + * Angle PHI LEU 54 289.00 309.00 9 4.88 25.23 + + + + + * + ++ Angle PSI LEU 54 313.00 343.00 10 5.58 19.76 + ++++ ++ *+ + Angle PHI ALA 55 283.00 303.00 11 5.73 17.37 ++ ++ +++++ +* Angle PSI ARG+ 58 142.00 170.00 9 8.64 40.31 ++ + ++*++ + Angle PHI TYR 59 206.00 254.00 6 6.28 33.35 + + + *++ Angle PSI TYR 59 122.00 168.00 11 9.04 21.54 + +* +++ +++++ Angle PHI PHE 60 220.00 256.00 8 4.62 18.70 + + *+ + +++ Angle PSI PHE 60 142.00 176.00 19 32.20 63.43 ++++++++++++*++ ++++ Angle PHI THR 64 280.00 300.00 7 3.77 10.47 ++ + + + + * Angle PSI THR 64 309.00 329.00 13 7.92 26.25 ++ ++ + +*++ + + ++ Angle PHI ASN 65 287.00 307.00 14 7.09 12.90 ++++++ +* ++++++ Angle PHI LEU 66 285.00 305.00 10 7.55 19.76 ++ +*+ + + + ++ Angle PHI LYS+ 67 285.00 305.00 6 4.30 18.68 + ++ * ++ Angle PSI THR 68 309.00 329.00 13 5.55 12.32 +++++++ +*++ + + Angle PHI HIS 69 285.00 305.00 9 5.41 16.88 ++ ++ *++ + + Angle PSI HIS 69 311.00 331.00 6 3.49 10.09 +++ * + + Angle PHI LYS+ 73 291.00 311.00 8 4.74 12.99 + +++ +* ++ Angle PSI LYS+ 73 314.00 334.00 6 3.32 13.30 ++ + + + * Angle PHI ASP- 74 285.00 305.00 10 5.57 16.65 + ++ + * +++ + + Angle PSI ASP- 74 308.00 328.00 9 4.80 15.83 ++ +*++ + + + Angle PHI HIS 75 286.00 306.00 6 3.76 15.90 *+ + + + + Angle PSI HIS 75 304.00 324.00 9 6.64 18.74 ++ ++ + ++ * + Angle PHI LYS+ 76 285.00 305.00 12 7.23 18.80 ++ + + +++ *++ ++ Angle PSI LYS+ 76 310.00 330.00 7 3.18 9.35 + ++ * + + + Angle PHI LYS+ 77 285.00 305.00 9 3.69 11.70 + + * ++ + + ++ Angle PSI LYS+ 77 308.00 328.00 8 4.80 14.17 +++ * ++ + + Angle PSI ARG+ 78 312.00 332.00 14 8.92 33.34 + + ++* ++ +++++++ Angle PHI LEU 79 285.00 305.00 11 6.74 22.53 + + + + + *+ ++++ Angle PSI LEU 79 310.00 330.00 8 5.22 14.70 + * + + +++ + Angle PHI LYS+ 80 286.00 306.00 6 3.41 13.29 ++ + + * + 7 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.81 +/- 0.98 A (2.54..5.81 A) Average heavy atom RMSD to mean : 4.67 +/- 0.97 A (3.39..6.59 A)