Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.48 19 39.8 1.67 37 25.2 0.44 24 319.2 27.92 2 43.25 20 41.4 1.46 36 28.0 0.62 25 347.5 32.21 3 43.97 21 40.8 1.64 41 24.3 0.75 25 351.0 25.57 4 44.37 28 46.6 1.77 32 25.5 0.54 19 254.7 19.69 5 44.54 30 42.2 1.78 37 26.7 0.50 18 286.0 33.33 6 44.77 26 48.2 1.36 32 24.7 0.59 20 285.9 36.05 7 45.72 29 48.2 1.57 40 30.4 0.52 20 263.5 26.10 8 47.29 21 45.7 2.02 38 27.5 0.66 24 336.0 42.41 9 48.13 27 45.0 1.66 47 32.1 0.75 19 283.6 25.88 10 48.28 29 47.0 1.56 44 32.7 0.62 20 223.9 28.33 11 48.62 25 46.9 1.51 29 25.2 0.41 25 342.0 35.45 12 49.37 27 47.6 1.53 48 31.9 0.65 18 271.8 34.36 13 49.55 22 44.9 1.83 41 26.0 0.62 23 343.1 42.12 14 49.71 24 48.4 1.87 37 26.4 0.62 26 343.0 37.43 15 49.74 21 44.8 1.48 38 26.9 0.54 23 376.1 32.56 16 49.94 22 43.4 1.71 30 28.0 0.59 26 342.6 33.12 17 49.96 24 45.0 1.33 44 32.6 0.64 21 319.5 53.98 18 50.02 25 51.0 1.29 46 33.3 0.57 18 251.7 39.38 19 50.12 23 47.6 1.57 48 31.4 0.62 24 326.8 36.04 20 50.47 29 47.6 1.33 52 31.1 0.53 16 216.3 39.53 Ave 47.51 25 45.6 1.60 40 28.5 0.59 22 304.2 34.07 +/- 2.64 3 2.8 0.19 6 3.0 0.08 3 44.9 7.41 Min 42.48 19 39.8 1.29 29 24.3 0.41 16 216.3 19.69 Max 50.47 30 51.0 2.02 52 33.3 0.75 26 376.1 53.98 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 4.41 16 0.89 1.71 ++ ++ +++++ +++* +++ # peak 24 # SUP 1.94 HN ALA 55 - HB3 LEU 79 # SUP 0.22 HN ALA 55 - HG2 LYS+ 67 # SUP 0.34 Upper HN PHE 60 - HB ILE 61 4.53 9 0.51 1.16 ++++++ +*+ # peak 325 # SUP 5.81 HG3 PRO 46 - HN PHE 60 # SUP 0.78 Upper HN HIS 51 - HB3 TYR 59 5.19 6 0.44 1.46 * ++ ++ + # peak 439 # SUP 0.76 Upper HA TYR 59 - HN ILE 61 4.15 20 1.41 1.77 +++*++++++++++++++++ # peak 455 # SUP 5.37 Upper QD2 LEU 54 - HN ALA 57 4.89 9 0.49 1.20 + + ++ * + + ++ # peak 476 # SUP 0.98 HN ALA 57 - QD2 LEU 82 # SUP 0.66 HN ALA 57 - HG LEU 82 # SUP 0.73 HN ALA 57 - HG LEU 66 # SUP 0.02 Upper HG3 ARG+ 78 - HN LYS+ 80 4.03 12 0.62 1.02 + +++ + + ++ + +*+ # peak 551 # SUP 2.94 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.76 Upper HG2 LYS+ 77 - HN LEU 79 3.85 11 0.70 1.70 + ++++ +++ + * + # peak 578 # SUP 2.40 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN HIS 69 - HN SER 72 5.50 8 0.48 1.35 +* ++ + + + + # peak 632 # SUP 1.50 Upper HN SER 72 - HA HIS 75 5.33 6 0.47 1.67 * + + +++ # peak 634 # SUP 2.41 Upper HN GLY 47 - HA1 GLY 49 5.39 11 0.62 1.32 + + + + ++ ++*++ # peak 707 # SUP 1.00 Upper HN CYS 53 - QD PHE 60 4.68 7 0.51 1.83 + ++ +* ++ # peak 763 # SUP 0.75 Upper HN TYR 59 - HB2 PHE 60 4.93 10 0.55 1.11 + +* + +++ ++ + # peak 821 # SUP 6.99 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HN HIS 69 - HZ PHE 70 5.09 13 0.71 1.18 ++ * +++++ +++ ++ # peak 1234 # SUP 5.02 Upper HA LEU 54 - HG3 ARG+ 78 2.91 6 0.48 1.07 +*+ + + + # peak 238 # SUP 3.68 HA GLN 81 - HB3 GLU- 90 # SUP 0.14 HG3 ARG+ 78 - HA GLN 81 # SUP 0.52 Upper HB3 SER 72 - HB3 LYS+ 73 3.20 7 0.51 1.06 + *+ ++ + + # peak 638 # SUP 2.06 HA SER 72 - HB3 LYS+ 73 # SUP 3.20 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.24 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.70 HA PHE 41 - HB2 LYS+ 80 # SUP 0.17 HA SER 72 - HB3 LYS+ 76 # SUP 0.37 Upper HB2 ARG+ 52 - HB2 LEU 79 3.27 6 0.43 1.32 + ++ * ++ # peak 1201 # SUP 2.16 HB2 ARG+ 52 - QB ALA 55 # SUP 3.00 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.97 Upper HG LEU 45 - HB3 LEU 50 3.28 9 0.56 1.78 +*++ ++ + + + # peak 1256 # SUP 6.22 Upper HG LEU 45 - QD2 LEU 50 3.89 6 0.37 1.01 ++ ++ +* # peak 1260 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.32 13 0.74 1.53 +++ +++ ++* + +++ # peak 1349 # SUP 7.01 Upper HA LEU 79 - HA LYS+ 80 3.79 18 0.76 0.91 +++++ +++*+++++ ++++ # peak 1405 # SUP 5.23 HA LEU 79 - HA GLN 81 # SUP 1.71 HA LEU 54 - HA LEU 79 # SUP 0.77 Upper HA PHE 70 - QE PHE 70 3.64 20 1.13 1.43 +*++++++++++++++++++ # peak 1512 # SUP 6.02 Upper HA PHE 70 - HZ PHE 70 5.23 20 1.16 1.33 *+++++++++++++++++++ # peak 1516 # SUP 5.09 Upper HG12 ILE 61 - HA ASP- 62 4.97 9 0.45 0.89 ++* ++ +++ + # peak 1583 # SUP 3.83 Upper HD2 ARG+ 58 - HB2 TYR 59 3.24 8 0.44 1.02 + ++++ *+ + # peak 1772 # SUP 6.01 HB2 TYR 59 - HB2 PHE 60 # SUP 5.31 HB2 CYS 53 - HB2 TYR 59 # SUP 1.34 Upper HD2 ARG+ 58 - HB3 TYR 59 3.42 11 0.64 1.30 + ++ ++ ++ +++* # peak 1773 # SUP 6.52 HB3 TYR 59 - HB2 PHE 60 # SUP 8.17 HB2 CYS 53 - HB3 TYR 59 # SUP 1.82 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.63 Upper HA LEU 45 - HB2 TYR 59 5.09 6 0.36 1.22 ++ ++ + * # peak 1779 # SUP 2.21 Upper QD TYR 59 - HB2 LEU 79 5.01 13 0.69 1.32 ++ *+++++ +++ ++ # peak 91 # SUP 1.55 QD TYR 59 - HG2 ARG+ 78 # SUP 1.81 QD TYR 59 - HG2 LYS+ 77 # SUP 0.47 Upper HA CYS 53 - QD PHE 70 5.50 8 0.44 0.82 + + * ++ + ++ # peak 133 # SUP 1.26 Upper HA LYS+ 67 - QE PHE 70 3.83 9 0.58 1.21 ++ ++ + +++ * # peak 170 # SUP 6.40 Angle PHI PHE 41 238.00 286.00 10 6.27 12.23 ++ * + + + + ++ + Angle PSI ASP- 42 118.00 152.00 10 6.31 25.88 ++ *++ ++++ + Angle PSI PRO 46 122.00 150.00 10 5.12 18.49 + ++ + + +++*+ Angle PHI HIS 51 235.00 277.00 7 5.53 18.85 + ++*++ + Angle PSI HIS 51 112.00 150.00 11 8.97 27.14 +++ + + ++ +*++ Angle PSI ARG+ 52 129.00 163.00 8 7.42 28.70 ++ + + ++*+ Angle PHI CYS 53 265.00 307.00 8 5.30 33.85 + ++ *+ + ++ Angle PSI CYS 53 118.00 150.00 8 4.26 19.27 *+ + +++ + + Angle PHI LEU 54 289.00 309.00 7 4.11 16.17 * ++ + +++ Angle PSI LEU 54 313.00 343.00 8 4.97 21.96 + +*+ + + ++ Angle PHI ALA 55 283.00 303.00 11 8.05 18.71 ++ + + + + *++ ++ Angle PHI ARG+ 58 210.00 254.00 7 3.75 13.93 + ++* +++ Angle PSI ARG+ 58 142.00 170.00 10 7.19 34.15 ++ + + ++ +++ * Angle PHI TYR 59 206.00 254.00 9 4.07 13.60 + +* +++ + + + Angle PSI TYR 59 122.00 168.00 9 6.24 37.67 + +++ *+ +++ Angle PSI PHE 60 142.00 176.00 20 33.85 53.98 ++++++++++++++++*+++ Angle PHI THR 64 280.00 300.00 14 7.64 15.65 + + ++* ++ ++ +++++ Angle PSI THR 64 309.00 329.00 12 7.33 23.62 ++ *+++++ + +++ Angle PHI ASN 65 287.00 307.00 8 5.00 14.07 + * ++ ++ + + Angle PHI LEU 66 285.00 305.00 8 4.25 14.80 ++ *+ +++ + Angle PSI LEU 66 307.00 327.00 11 6.93 20.16 + + + +++ *++ ++ Angle PSI LYS+ 67 317.00 337.00 6 3.56 9.17 + + + * ++ Angle PHI THR 68 284.00 304.00 8 4.90 13.74 + + + * ++++ Angle PSI THR 68 309.00 329.00 6 3.67 13.95 ++++ * + Angle PHI HIS 69 285.00 305.00 19 13.47 25.69 +++++ +++++++++++*++ Angle PHI PHE 70 266.00 302.00 9 4.49 12.23 ++ * + + +++ + Angle PSI PHE 70 329.00 5.00 15 12.52 28.06 +++++++ + + ++*++ + Angle PHI LYS+ 73 291.00 311.00 9 4.15 12.95 +* + ++ + + + + Angle PSI LYS+ 73 314.00 334.00 6 5.75 21.81 * + +++ + Angle PHI ASP- 74 285.00 305.00 15 13.20 31.47 +++ +*++ ++++ + +++ Angle PSI ASP- 74 308.00 328.00 11 5.11 10.00 ++++ + +++ *+ + Angle PSI HIS 75 304.00 324.00 13 6.49 15.47 +++ ++ ++++*+ + + Angle PHI LYS+ 76 285.00 305.00 16 9.30 23.09 +*+++++ +++++ ++ + + Angle PSI LYS+ 76 310.00 330.00 12 6.95 13.62 + +++++ + *+ + ++ Angle PHI LYS+ 77 285.00 305.00 8 3.86 13.71 + * + + + + ++ Angle PSI LYS+ 77 308.00 328.00 10 4.84 13.04 ++ *+ +++ ++ + Angle PSI LEU 79 310.00 330.00 15 10.78 20.53 + ++++++ + ++++ +*+ Angle PHI LYS+ 80 286.00 306.00 6 4.06 14.94 + + + ++ * 29 violated distance constraints. 38 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.54 +/- 1.29 A (1.44..5.21 A) Average heavy atom RMSD to mean : 3.20 +/- 1.25 A (2.03..5.81 A)