Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 30.49 18 34.7 1.30 20 19.0 0.38 15 211.6 23.76 2 30.91 17 33.9 1.51 25 18.7 0.47 17 234.9 15.25 3 33.38 23 37.4 1.50 21 19.2 0.46 18 227.6 22.66 4 33.87 21 34.5 2.06 17 16.0 0.40 19 261.0 23.54 5 34.04 19 34.6 2.01 22 19.3 0.38 23 290.5 21.81 6 34.77 22 38.3 1.40 25 19.7 0.43 21 243.0 22.93 7 34.99 21 38.9 1.65 22 21.5 0.66 16 185.9 15.93 8 35.36 19 39.8 1.59 32 23.4 0.75 18 217.9 20.80 9 35.71 26 39.4 1.58 19 18.3 0.41 25 265.5 18.20 10 36.13 20 38.3 1.49 29 23.2 0.87 15 214.8 22.53 11 36.24 18 35.4 1.70 25 22.9 0.52 20 289.3 20.66 12 36.30 21 41.0 1.84 23 19.2 0.44 19 255.5 23.11 13 36.80 22 39.1 1.64 22 21.5 0.44 27 340.0 21.05 14 36.82 21 39.1 1.33 24 24.0 0.70 17 219.5 22.36 15 37.55 24 40.8 1.49 26 22.0 0.41 20 234.4 21.11 16 37.65 20 41.3 1.42 41 26.8 0.64 17 221.0 18.86 17 37.68 21 39.0 1.36 29 23.7 0.45 16 260.8 33.42 18 38.12 20 39.9 1.59 25 20.6 0.45 26 266.4 17.59 19 38.29 21 38.7 1.44 37 23.9 0.48 19 248.3 20.76 20 38.43 22 39.3 1.53 32 21.6 0.45 26 307.7 22.51 Ave 35.68 21 38.2 1.57 26 21.2 0.51 20 249.8 21.44 +/- 2.21 2 2.3 0.20 6 2.5 0.13 4 36.1 3.64 Min 30.49 17 33.9 1.30 17 16.0 0.38 15 185.9 15.25 Max 38.43 26 41.3 2.06 41 26.8 0.87 27 340.0 33.42 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 HB2 ARG+ 52 - HN ALA 55 4.35 6 0.61 1.65 + +*+ + + # peak 24 # SUP 2.13 HN ALA 55 - HG2 LYS+ 67 # SUP 0.35 Upper QG2 THR 68 - HN PHE 70 4.11 6 0.30 0.80 +++ +*+ # peak 242 # SUP 2.46 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HG3 ARG+ 71 - HN LYS+ 73 4.62 7 0.53 1.18 ++*+ + + + # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.34 Upper HN ASN 65 - QG2 THR 68 4.25 7 0.39 1.17 + *+ ++ + + # peak 421 # SUP 2.13 Upper HB3 TYR 59 - HN ILE 61 4.63 19 0.93 1.25 ++++++++*++++++++ ++ # peak 461 # SUP 3.32 Upper QD1 LEU 66 - HN HIS 69 3.07 13 0.75 1.34 ++ ++++ + * ++ + ++ # peak 494 # SUP 2.42 Upper HG3 ARG+ 78 - HN LYS+ 80 3.97 19 1.07 1.53 ++++++ ++++++++++++* # peak 551 # SUP 3.22 HG3 PRO 43 - HN LYS+ 80 # SUP 0.13 Upper HG2 LYS+ 77 - HN LEU 79 3.79 17 0.82 1.28 +*++ +++ +++++++++ + # peak 578 # SUP 2.29 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN GLY 47 - HA1 GLY 49 5.31 8 0.47 0.91 + ++ * ++ ++ # peak 707 # SUP 1.00 Upper HN LEU 66 - QD1 LEU 66 2.93 8 0.37 0.92 * + + +++ + + # peak 722 # SUP 6.87 Upper HN ARG+ 52 - HB2 LEU 79 4.34 6 0.39 1.22 + + * + + + # peak 739 # SUP 2.58 HN ARG+ 52 - HG2 ARG+ 78 # SUP 1.37 HN ARG+ 52 - QB ALA 55 # SUP 1.68 HN ARG+ 52 - HG2 LYS+ 77 # SUP 0.14 Upper HN PHE 41 - HB3 LYS+ 77 4.53 12 0.68 0.99 + *++++++ +++ + # peak 937 # SUP 1.84 HN PHE 41 - HB3 LYS+ 76 # SUP 0.38 Upper HD2 LYS+ 80 - HB2 LEU 82 2.49 20 1.43 2.06 +++*++++++++++++++++ # peak 514 # SUP 0.54 HG3 LYS+ 80 - HB2 LEU 82 # SUP 1.19 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 Upper HB2 PHE 60 - HB3 ASN 65 2.40 11 0.56 0.94 + ++ ++ +++ +* + # peak 553 # SUP 1.92 Upper HA LEU 66 - HB3 LYS+ 67 4.64 20 0.89 0.95 +++++*++++++++++++++ # peak 944 # SUP 5.81 Upper HB2 ARG+ 52 - HB2 LEU 79 3.34 6 0.44 1.19 + ++ + + * # peak 1201 # SUP 1.84 HB2 ARG+ 52 - QB ALA 55 # SUP 3.97 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.35 Upper HG LEU 45 - HB3 LEU 50 3.35 6 0.33 1.16 * + ++ ++ # peak 1256 # SUP 3.74 Upper HA LEU 79 - HA LYS+ 80 3.87 20 0.76 0.83 +++++++++++*++++++++ # peak 1405 # SUP 5.25 HA LEU 79 - HA GLN 81 # SUP 2.25 Upper HG12 ILE 61 - HA ASP- 62 5.08 8 0.44 1.05 + ++ + + *+ + # peak 1583 # SUP 3.83 Upper HA TYR 59 - HG13 ILE 61 5.46 16 0.86 1.16 ++++ ++++ ++ ++++ +* # peak 1588 # SUP 2.21 Upper HD2 ARG+ 58 - HB2 TYR 59 3.30 14 0.65 1.09 +++ + +++++ +* ++ + # peak 1772 # SUP 4.57 HB2 TYR 59 - HB2 PHE 60 # SUP 4.30 HB2 CYS 53 - HB2 TYR 59 # SUP 0.38 Upper HD2 ARG+ 58 - HB3 TYR 59 3.50 9 0.47 0.78 +++ + ++ ++* # peak 1773 # SUP 4.68 HB3 TYR 59 - HB2 PHE 60 # SUP 5.40 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.09 HB2 CYS 53 - HB3 TYR 59 # SUP 0.31 Angle PSI PHE 41 114.00 136.00 7 3.70 7.20 ++ ++ +*+ Angle PSI PRO 46 122.00 150.00 8 5.44 22.53 + + +*+ + + + Angle PHI HIS 51 235.00 277.00 6 3.80 15.42 *+ + ++ + Angle PSI ARG+ 52 129.00 163.00 10 6.13 17.02 + + ++++ *+++ Angle PHI CYS 53 265.00 307.00 10 6.23 15.97 +++ ++++ + *+ Angle PSI CYS 53 118.00 150.00 14 10.48 23.54 +++*+ ++ + +++++ + Angle PHI LEU 54 289.00 309.00 10 5.75 15.41 ++++ ++ + + + * Angle PSI LEU 54 313.00 343.00 6 3.37 11.35 + +* + + + Angle PHI ALA 55 283.00 303.00 6 3.82 15.41 ++ + * + + Angle PSI TYR 59 122.00 168.00 11 5.77 12.37 +++* + +++ +++ Angle PHI PHE 60 220.00 256.00 7 4.89 22.93 + + * + +++ Angle PSI PHE 60 142.00 176.00 20 16.06 33.42 ++++++++++++++++*+++ Angle PSI ASN 65 309.00 335.00 7 4.42 14.24 + + * + +++ Angle PHI LEU 66 285.00 305.00 11 5.97 17.20 ++* + ++++ + ++ Angle PSI LEU 66 307.00 327.00 11 5.33 12.59 + ++ +*+ ++ +++ Angle PHI LYS+ 67 285.00 305.00 6 3.14 12.75 + + + *+ + Angle PHI THR 68 284.00 304.00 7 3.19 7.45 + ++ + +* + Angle PSI THR 68 309.00 329.00 11 5.40 11.63 *+ +++++ ++ + + Angle PSI HIS 69 311.00 331.00 13 8.62 19.73 ++ * ++++ + + +++ + Angle PHI PHE 70 266.00 302.00 6 3.18 14.11 + * + ++ + Angle PHI LYS+ 73 291.00 311.00 7 3.25 8.78 + +++* + + Angle PHI ASP- 74 285.00 305.00 9 4.30 15.25 +*+ ++ ++++ Angle PSI ASP- 74 308.00 328.00 9 3.96 9.27 + ++ + + + + * + Angle PSI HIS 75 304.00 324.00 6 4.73 19.00 + + * +++ Angle PHI LYS+ 76 285.00 305.00 10 5.98 14.92 ++ ++ + + * +++ Angle PSI LYS+ 76 310.00 330.00 6 3.89 9.37 ++ ++ + * Angle PHI LYS+ 77 285.00 305.00 7 3.02 12.04 +++++ + * Angle PSI LYS+ 77 308.00 328.00 14 11.22 23.11 ++++ + ++*++++ ++ Angle PHI ARG+ 78 287.00 307.00 15 9.60 21.81 + *+ +++++++ +++++ Angle PSI ARG+ 78 312.00 332.00 6 3.18 15.18 * ++ + + + Angle PHI LEU 79 285.00 305.00 9 4.69 13.30 + + +++* + + + Angle PSI LEU 79 310.00 330.00 16 8.44 16.30 ++++ + ++++ ++++*+ + Angle PSI LYS+ 80 311.00 331.00 16 8.55 19.22 + ++++ ++ +*+++++++ Angle PHI GLN 81 282.00 302.00 18 14.68 29.41 ++++++ +++++++++*+ + 22 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.15 +/- 0.57 A (2.20..4.06 A) Average heavy atom RMSD to mean : 3.79 +/- 0.60 A (2.74..4.61 A)