Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 83.55 1 69.5 1.84 59 37.5 0.72 27 471.5 53.54 2 88.66 3 70.6 1.65 55 33.7 0.56 30 509.0 62.41 3 97.25 3 74.8 1.94 46 30.9 0.71 27 520.9 85.95 4 98.99 3 84.5 1.75 48 32.6 0.56 34 627.1 55.69 5 99.21 3 74.6 1.74 68 42.1 0.70 32 448.2 60.90 6 101.20 3 80.0 2.05 73 41.5 0.60 31 484.3 58.62 7 105.72 8 92.4 1.96 59 35.4 0.66 24 360.0 45.09 8 106.11 4 86.0 2.15 72 39.6 0.52 30 525.6 75.34 9 106.51 3 81.4 2.09 63 39.4 0.63 36 693.6 48.17 10 107.57 4 82.3 2.00 63 37.7 0.89 36 659.5 46.20 11 108.24 6 87.2 2.85 69 40.6 0.53 30 498.5 50.12 12 110.04 3 82.3 1.96 57 39.1 0.68 32 676.6 66.01 13 110.59 9 77.2 2.91 58 35.6 0.59 31 546.6 56.74 14 110.89 3 84.7 1.99 69 45.4 0.90 29 548.9 85.11 15 111.73 4 78.5 2.00 63 38.4 0.70 34 781.1 54.36 16 113.08 4 79.0 2.01 71 46.4 0.66 35 642.3 85.20 17 114.11 5 79.2 2.02 81 46.8 0.90 31 605.3 54.93 18 114.39 4 78.3 3.59 70 41.2 0.68 31 646.6 55.85 19 114.96 3 85.1 2.76 78 43.1 0.67 36 606.8 46.00 20 115.01 4 81.1 3.06 67 41.3 0.64 31 632.3 71.69 Ave 105.89 4 80.4 2.22 64 39.4 0.67 31 574.2 60.90 +/- 8.51 2 5.4 0.51 9 4.3 0.11 3 97.4 12.91 Min 83.55 1 69.5 1.65 46 30.9 0.52 24 360.0 45.09 Max 115.01 9 92.4 3.59 81 46.8 0.90 36 781.1 85.95 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 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 3.67 6 1.23 2.00 + ++++ * # peak 455 # SUP 5.73 Upper QD1 LEU 66 - HN HIS 69 2.76 9 1.19 1.77 + + ++ + + *++ # peak 494 # SUP 3.11 Upper HA TYR 59 - HN ASP- 62 4.62 10 1.12 2.15 + ++ * ++ + +++ # peak 887 # SUP 5.95 Upper HG3 PRO 46 - HB3 SER 72 2.98 8 1.58 3.59 + + + ++*++ # peak 760 # SUP 0.81 HG3 PRO 46 - HA ARG+ 71 # SUP 0.54 HG3 PRO 43 - HB3 SER 72 # SUP 0.82 HA PHE 41 - HG3 PRO 43 # SUP 1.38 HG3 PRO 43 - HA ARG+ 71 # SUP 0.38 HA PHE 41 - HG3 PRO 46 # SUP 0.60 HG3 PRO 46 - HA SER 72 # SUP 1.13 HG3 PRO 43 - HA SER 72 # SUP 0.53 Angle PHI PHE 41 238.00 286.00 13 7.61 25.09 + * ++ ++++ ++ + + + Angle PSI PHE 41 114.00 136.00 20 15.99 37.40 ++++++*+++++++++++++ Angle PHI ASP- 42 231.00 279.00 14 17.09 40.22 ++ + + +++ + ++ ++*+ Angle PSI ASP- 42 118.00 152.00 15 22.51 68.38 ++ ++ +* ++++ +++ ++ Angle PSI PRO 46 122.00 150.00 16 9.92 23.77 ++++ +++ +++++ + *++ Angle PHI HIS 51 235.00 277.00 11 9.03 29.96 + + * ++ + +++ ++ Angle PSI HIS 51 112.00 150.00 16 14.83 32.62 +++ *+++++++++ +++ Angle PHI ARG+ 52 206.00 254.00 11 7.92 31.26 ++* +++ ++ + ++ Angle PSI ARG+ 52 129.00 163.00 12 11.28 56.74 ++++++ +++ * + + Angle PHI CYS 53 265.00 307.00 9 5.63 19.61 +*+ + + + +++ Angle PSI CYS 53 118.00 150.00 15 10.75 31.84 ++++ ++++ + *+++++ Angle PHI LEU 54 289.00 309.00 14 8.99 27.44 +++++++ + ++ +* ++ Angle PHI ALA 55 283.00 303.00 9 7.86 32.69 ++ +++ + +*+ Angle PSI ALA 55 318.00 342.00 10 6.27 16.17 + + + ++ + + *+ + Angle PHI ARG+ 58 210.00 254.00 10 5.05 18.54 ++ ++* + + ++ + Angle PSI ARG+ 58 142.00 170.00 14 10.81 29.00 + ++ + *+ +++ +++++ Angle PHI TYR 59 206.00 254.00 17 17.65 40.00 +++++++++++++ * + ++ Angle PSI TYR 59 122.00 168.00 19 20.10 39.65 +++*++++ +++++++++++ Angle PHI PHE 60 220.00 256.00 6 5.08 25.93 +* + + + + Angle PSI PHE 60 142.00 176.00 20 55.98 85.95 ++*+++++++++++++++++ Angle PHI THR 64 280.00 300.00 12 6.26 13.07 ++ ++++ +*++++ Angle PSI ASN 65 309.00 335.00 8 5.54 22.64 + ++* ++ + + Angle PHI LEU 66 285.00 305.00 7 4.97 16.61 + ++* + + + Angle PSI LEU 66 307.00 327.00 12 5.99 15.06 + ++ +++ ++*+++ Angle PHI LYS+ 67 285.00 305.00 9 5.91 18.65 + + + + + + ++ * Angle PHI THR 68 284.00 304.00 7 3.23 10.50 * ++ + ++ + Angle PSI THR 68 309.00 329.00 9 8.81 29.45 ++ + +*++++ Angle PHI HIS 69 285.00 305.00 14 9.05 18.60 + ++ ++++*+++ +++ Angle PSI HIS 69 311.00 331.00 16 14.18 35.20 ++ +++ +++ ++++++*+ Angle PHI PHE 70 266.00 302.00 7 6.70 54.93 + ++ + + + * Angle PSI PHE 70 329.00 5.00 9 5.30 32.11 + + + + + ++ *+ Angle PHI LYS+ 73 291.00 311.00 12 8.45 37.80 ++ ++ +++++ + + * Angle PSI LYS+ 73 314.00 334.00 13 11.58 41.26 + ++ ++++ * ++++ + Angle PHI ASP- 74 285.00 305.00 8 10.79 50.12 + ++ + * + + + Angle PSI ASP- 74 308.00 328.00 12 18.93 64.10 + + ++ ++ +++++* Angle PHI HIS 75 286.00 306.00 12 19.29 55.69 +* + + ++ ++++++ Angle PSI HIS 75 304.00 324.00 9 6.69 38.55 + +* + ++++ + Angle PHI LYS+ 76 285.00 305.00 15 8.81 22.26 + ++++++ +++ +++ *+ Angle PSI LYS+ 76 310.00 330.00 15 16.04 41.08 + ++ + +*++++++ +++ Angle PHI LYS+ 77 285.00 305.00 13 12.63 32.37 ++ + ++* +++++++ Angle PSI LYS+ 77 308.00 328.00 14 13.64 42.69 ++++++ +++++ * ++ Angle PHI ARG+ 78 287.00 307.00 16 12.43 35.07 ++++ ++ ++*++ +++++ Angle PSI ARG+ 78 312.00 332.00 11 9.31 39.82 + ++ ++ + +*+ ++ Angle PHI LEU 79 285.00 305.00 12 10.88 53.71 ++ + ++++ +*+ + + Angle PSI LEU 79 310.00 330.00 13 10.34 34.20 +++++ +*++ ++ ++ Angle PHI LYS+ 80 286.00 306.00 8 7.13 35.36 + ++ + *+++ Angle PSI LYS+ 80 311.00 331.00 13 14.13 34.98 +++++ + ++ *++ ++ Angle PHI GLN 81 282.00 302.00 17 14.94 30.62 ++*+++ ++++++++ +++ Angle PSI GLN 81 312.00 338.00 6 4.31 17.18 + + + ++ * Angle PHI LEU 82 271.00 301.00 8 4.33 18.85 +++ + + * + + 4 violated distance constraints. 50 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.64 +/- 1.17 A (2.86..7.27 A) Average heavy atom RMSD to mean : 5.47 +/- 1.05 A (3.86..7.83 A)