Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.91 6 28.4 1.44 23 17.7 0.53 15 256.8 35.05 2 29.86 7 33.9 1.43 13 17.7 0.36 11 194.9 38.00 3 31.46 4 36.3 1.33 23 17.5 0.51 22 253.9 42.76 4 32.35 9 33.9 1.46 14 12.8 0.40 23 285.4 48.28 5 32.50 7 37.2 1.53 18 16.4 0.49 23 278.4 31.58 6 33.48 8 34.3 1.53 18 19.9 0.39 21 270.5 31.50 7 33.92 6 37.0 1.48 25 17.3 0.47 20 265.1 34.26 8 34.62 9 38.1 1.46 20 17.3 0.43 20 292.0 44.00 9 34.88 11 38.9 1.67 22 16.4 0.45 21 242.2 25.90 10 35.34 7 39.7 1.70 18 18.1 0.46 21 288.8 32.12 11 35.47 12 33.7 1.57 21 18.7 0.59 16 198.5 35.43 12 35.84 5 37.5 1.71 24 17.6 0.55 17 279.8 56.66 13 36.16 9 37.7 1.30 19 18.3 0.53 14 257.4 48.82 14 36.26 9 35.3 1.41 22 18.0 0.42 13 259.9 48.28 15 36.33 7 31.4 1.58 24 19.3 0.40 25 369.3 41.81 16 36.65 7 38.5 1.68 21 21.6 0.52 21 241.6 31.71 17 37.10 7 37.7 1.68 24 19.0 0.47 16 246.8 63.32 18 37.16 8 40.1 1.38 18 17.6 0.48 19 286.1 55.22 19 37.58 7 42.0 1.49 27 20.6 0.60 22 238.7 32.48 20 37.67 9 38.2 1.64 22 20.1 0.41 18 213.9 28.73 Ave 34.68 8 36.5 1.52 21 18.1 0.47 19 261.0 40.30 +/- 2.47 2 3.1 0.12 3 1.8 0.07 4 37.1 10.08 Min 28.91 4 28.4 1.30 13 12.8 0.36 11 194.9 25.90 Max 37.67 12 42.0 1.71 27 21.6 0.60 25 369.3 63.32 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 HG3 ARG+ 71 - HN LYS+ 73 4.58 10 0.76 1.06 + + ++ + +* + ++ # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.68 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.02 Upper HA TYR 59 - HN ILE 61 4.06 18 1.33 1.70 +++++++++*++++++ ++ # peak 455 # SUP 5.87 Upper QD1 LEU 66 - HN HIS 69 3.05 10 0.84 1.37 ++ ++ + ++* + + # peak 494 # SUP 2.39 Upper HG3 ARG+ 78 - HN LYS+ 80 3.94 7 0.83 1.43 *+ + ++ + + # peak 551 # SUP 3.16 HG3 PRO 43 - HN LYS+ 80 # SUP 0.24 HB3 PRO 43 - HN LYS+ 80 # SUP 0.29 HG3 PRO 46 - HN LYS+ 80 # SUP 0.02 HB ILE 61 - HN LYS+ 80 # SUP 0.02 Upper HA TYR 59 - HN ASP- 62 5.11 8 0.64 1.71 + + + *++ ++ # peak 887 # SUP 5.47 Upper HE ARG+ 58 - HB ILE 61 5.24 7 0.55 1.15 + + + + *+ + # peak 1173 # SUP 2.18 HG3 PRO 46 - HE ARG+ 58 # SUP 0.26 Upper HD2 LYS+ 80 - HB2 LEU 82 2.42 8 0.76 1.68 + +++ + * + + # peak 514 # SUP 0.52 HG3 LYS+ 80 - HB2 LEU 82 # SUP 2.38 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 HG3 LYS+ 67 - HB2 LEU 82 # SUP 0.02 Upper HA LEU 66 - HB3 LYS+ 67 4.52 18 0.98 1.06 +++++++++++++++++* # peak 944 # SUP 5.77 HA LEU 66 - HG3 ARG+ 71 # SUP 0.23 Upper HG12 ILE 61 - HA ASP- 62 4.94 9 0.87 1.57 ++++* ++ + + # peak 1583 # SUP 4.28 HG12 ILE 61 - HA ARG+ 78 # SUP 0.50 HA1 GLY 47 - HG12 ILE 61 # SUP 0.08 Upper HA TYR 59 - HG13 ILE 61 5.32 9 0.78 1.33 + ++ + * ++ ++ # peak 1588 # SUP 3.23 Angle PSI PHE 41 114.00 136.00 13 6.09 14.81 ++++ *+++ + ++ ++ Angle PHI ASP- 42 231.00 279.00 9 4.44 9.24 +*++ ++++ + Angle PSI HIS 51 112.00 150.00 6 5.34 20.68 +++ * + + Angle PSI ARG+ 52 129.00 163.00 12 8.19 22.83 * + ++ + ++++ + ++ Angle PHI CYS 53 265.00 307.00 11 6.62 18.38 + + + *+++++++ Angle PSI CYS 53 118.00 150.00 10 7.60 27.75 + ++ + + + +* ++ Angle PHI LEU 54 289.00 309.00 9 6.05 25.27 ++++++ +* + Angle PHI ALA 55 283.00 303.00 11 6.09 18.84 + + *++++ + ++ + Angle PSI ARG+ 58 142.00 170.00 8 4.82 16.09 + + + +*+ + + Angle PHI TYR 59 206.00 254.00 11 7.40 20.86 ++++ +*++ +++ Angle PSI TYR 59 122.00 168.00 17 11.37 23.45 +++++++++ +++ ++*++ Angle PSI PHE 60 142.00 176.00 20 40.30 63.32 ++++++++++++++++*+++ Angle PSI THR 64 309.00 329.00 9 4.73 16.46 + ++ + *++++ Angle PHI ASN 65 287.00 307.00 7 3.20 9.12 * ++ + + ++ Angle PSI ASN 65 309.00 335.00 11 5.88 16.24 + +++ +*+ + +++ Angle PHI LEU 66 285.00 305.00 13 7.63 17.16 + *+ +++++++ ++ + Angle PHI LYS+ 67 285.00 305.00 8 3.89 12.25 + +++ + + *+ Angle PSI THR 68 309.00 329.00 13 6.27 12.32 ++ *+++ ++ ++ + ++ Angle PSI HIS 69 311.00 331.00 8 4.98 16.75 +++ ++ + * + Angle PHI LYS+ 73 291.00 311.00 6 3.54 10.12 +++ + *+ Angle PHI ASP- 74 285.00 305.00 8 4.73 14.53 + + +++ ++ * Angle PSI ASP- 74 308.00 328.00 7 3.75 10.95 + ++ +*++ Angle PSI HIS 75 304.00 324.00 9 4.32 13.38 + +* ++ + +++ Angle PHI LYS+ 76 285.00 305.00 6 3.72 11.53 + + ++ *+ Angle PSI LYS+ 76 310.00 330.00 8 5.74 22.42 + + + ++* + + Angle PSI LYS+ 77 308.00 328.00 8 4.76 20.15 + +++ * ++ + Angle PHI ARG+ 78 287.00 307.00 10 4.92 18.23 +++ + + + ++ +* Angle PSI ARG+ 78 312.00 332.00 9 6.94 29.33 +++ + + + * ++ Angle PSI LEU 79 310.00 330.00 17 9.54 17.25 + ++++++++++*++ +++ Angle PHI LYS+ 80 286.00 306.00 9 4.35 13.93 +* + ++ + ++ + Angle PHI GLN 81 282.00 302.00 7 4.94 19.23 + + +* + + + 10 violated distance constraints. 31 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.08 +/- 0.90 A (2.91..6.98 A) Average heavy atom RMSD to mean : 4.74 +/- 0.84 A (3.54..7.31 A)