Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.71 5 31.8 1.28 18 17.2 0.47 19 253.1 43.82 2 33.66 7 35.6 1.70 11 12.3 0.39 12 261.5 62.18 3 33.76 8 34.8 1.65 19 16.9 0.56 21 246.4 28.65 4 34.94 4 36.5 1.59 14 16.8 0.33 19 313.8 63.04 5 35.86 6 36.4 1.69 19 16.7 0.48 23 343.3 42.38 6 36.49 9 37.3 1.74 23 18.8 0.46 21 250.6 32.63 7 36.56 8 38.6 1.61 22 18.0 0.43 23 280.9 27.82 8 36.65 4 34.3 1.56 29 20.5 0.65 17 303.8 39.71 9 36.68 9 39.7 1.45 22 18.1 0.53 16 221.7 38.37 10 36.82 7 37.3 1.62 24 19.3 0.44 25 357.1 33.36 11 37.03 8 37.5 1.47 15 15.5 0.58 22 312.0 49.17 12 37.07 8 39.8 1.68 18 17.5 0.56 16 231.9 26.35 13 37.76 8 38.3 1.56 22 17.4 0.47 24 325.3 33.34 14 37.77 5 37.7 1.53 26 22.5 0.63 25 308.0 33.06 15 38.45 6 40.3 1.76 20 19.7 0.42 18 280.4 41.67 16 39.38 6 42.0 1.37 19 19.7 0.46 25 327.7 38.15 17 39.53 9 39.2 1.84 27 18.2 0.33 17 281.3 38.23 18 40.14 11 39.4 1.71 31 20.7 0.48 19 258.5 28.95 19 40.31 9 41.5 1.60 26 21.8 0.56 24 286.0 32.61 20 41.03 12 41.5 1.62 29 21.6 0.47 21 270.9 29.67 Ave 36.93 7 38.0 1.60 22 18.5 0.49 20 285.7 38.16 +/- 2.73 2 2.6 0.13 5 2.3 0.08 4 36.4 10.02 Min 28.71 4 31.8 1.28 11 12.3 0.33 12 221.7 26.35 Max 41.03 12 42.0 1.84 31 22.5 0.65 25 357.1 63.04 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 4.03 18 1.44 1.74 + + +*++++++++++++++ # peak 455 # SUP 5.88 Upper HG3 ARG+ 78 - HN LYS+ 80 3.92 7 0.82 1.47 + + * + + ++ # peak 551 # SUP 3.18 HB3 PRO 43 - HN LYS+ 80 # SUP 0.31 HG3 PRO 43 - HN LYS+ 80 # SUP 0.02 HB ILE 61 - HN LYS+ 80 # SUP 0.02 HG3 PRO 46 - HN LYS+ 80 # SUP 0.02 Upper HG3 LYS+ 80 - HB2 LEU 82 2.42 9 0.79 1.68 + + + + +*+++ # peak 514 # SUP 2.23 HD2 LYS+ 80 - HB2 LEU 82 # SUP 0.49 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 Upper HA LEU 66 - HB3 LYS+ 67 4.50 15 0.94 1.15 ++ ++++ + ++++*+ ++ # peak 944 # SUP 5.77 HA LEU 66 - HG3 ARG+ 71 # SUP 0.30 Upper HG12 ILE 61 - HA ASP- 62 4.93 9 0.82 1.84 +++ ++ + *+ + # peak 1583 # SUP 4.15 HG12 ILE 61 - HA ARG+ 78 # SUP 0.43 HA1 GLY 47 - HG12 ILE 61 # SUP 0.13 Upper HA TYR 59 - HG13 ILE 61 5.30 10 0.87 1.28 * +++ +++ +++ # peak 1588 # SUP 3.25 Upper HD2 ARG+ 58 - HB2 TYR 59 3.20 8 0.62 1.20 + + ++ * +++ # peak 1772 # SUP 4.13 HB2 TYR 59 - HB2 PHE 60 # SUP 4.59 HB2 TYR 59 - HB3 ASP- 62 # SUP 0.69 HB2 CYS 53 - HB2 TYR 59 # SUP 0.37 Angle PSI PHE 41 114.00 136.00 10 4.87 13.21 + + + +++ *+ ++ Angle PHI ASP- 42 231.00 279.00 11 5.99 18.16 + *+ + ++++ + ++ Angle PSI ASP- 42 118.00 152.00 6 2.81 11.49 + + * ++ + Angle PHI HIS 51 235.00 277.00 8 5.49 17.34 ++ ++ +*+ + Angle PSI HIS 51 112.00 150.00 6 3.09 13.54 + +* + ++ Angle PSI ARG+ 52 129.00 163.00 12 7.70 28.11 + ++ ++ + *++ +++ Angle PHI CYS 53 265.00 307.00 8 4.62 16.40 * + + + +++ + Angle PSI CYS 53 118.00 150.00 12 9.46 33.36 +++ + * ++ +++++ Angle PHI LEU 54 289.00 309.00 8 5.18 22.81 ++ + * + + ++ Angle PHI ALA 55 283.00 303.00 6 3.28 11.58 * + + + + + Angle PSI ALA 55 318.00 342.00 6 3.56 14.46 + ++ ++* Angle PHI ARG+ 58 210.00 254.00 7 3.70 9.46 * ++ ++ + + Angle PSI ARG+ 58 142.00 170.00 8 5.60 18.04 + + *+ +++ + Angle PHI TYR 59 206.00 254.00 11 6.29 17.47 + + +++ + *+++ + Angle PSI TYR 59 122.00 168.00 17 10.23 23.06 +++++++ + *+++ +++++ Angle PHI PHE 60 220.00 256.00 7 5.08 24.96 + + * +++ + Angle PSI PHE 60 142.00 176.00 20 36.33 63.04 +++*++++++++++++++++ Angle PHI THR 64 280.00 300.00 6 3.48 10.16 * + + + + + Angle PSI THR 64 309.00 329.00 8 4.28 12.35 ++ + + +++ * Angle PSI ASN 65 309.00 335.00 10 7.60 24.44 ++ ++ +*++ + + Angle PHI LEU 66 285.00 305.00 14 9.16 18.50 ++ ++ + *++++++ ++ Angle PSI THR 68 309.00 329.00 11 5.78 15.06 + ++ * + ++ ++++ Angle PHI HIS 69 285.00 305.00 10 4.76 12.44 ++ +++ + ++ * + Angle PSI HIS 69 311.00 331.00 8 4.51 14.97 * + ++ ++++ Angle PHI LYS+ 73 291.00 311.00 6 3.00 7.64 + + + +*+ Angle PHI ASP- 74 285.00 305.00 11 5.48 13.22 + + ++++++ *++ Angle PHI LYS+ 76 285.00 305.00 7 3.49 10.30 + ++ *+ + + Angle PSI LYS+ 76 310.00 330.00 10 4.92 13.69 + + ++ * ++ + + + Angle PSI LYS+ 77 308.00 328.00 11 7.64 17.01 ++ ++++ + + +*+ Angle PHI ARG+ 78 287.00 307.00 10 7.17 20.82 + ++ + + ++ ++ * Angle PSI ARG+ 78 312.00 332.00 13 10.88 33.17 +++++++ ++ + *++ Angle PHI LEU 79 285.00 305.00 6 4.46 19.68 + +++ * + Angle PSI LEU 79 310.00 330.00 17 11.03 21.96 ++++ ++*++++++ + +++ Angle PHI LYS+ 80 286.00 306.00 6 2.81 8.41 + ++*+ + Angle PSI LYS+ 80 311.00 331.00 10 7.58 42.38 + * + ++ + ++++ Angle PHI GLN 81 282.00 302.00 11 12.17 39.71 + + +* + ++ ++++ 7 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.21 +/- 0.90 A (3.22..6.02 A) Average heavy atom RMSD to mean : 4.91 +/- 0.92 A (3.91..6.91 A)