Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 105.72 4 87.2 2.01 80 46.1 0.76 27 460.8 56.51 2 114.56 3 92.2 1.92 68 44.6 0.66 27 459.2 62.87 3 114.96 6 93.3 2.45 86 52.7 0.62 25 385.0 31.65 4 115.15 4 88.7 1.80 63 44.4 0.70 27 575.3 62.24 5 116.48 4 94.3 1.87 62 43.9 0.77 31 558.1 65.47 6 117.52 4 93.3 1.75 76 47.4 0.68 29 554.5 68.73 7 117.56 7 100.1 1.80 86 49.5 0.64 26 382.3 48.26 8 118.28 6 91.9 2.59 73 46.9 0.76 30 481.5 57.77 9 120.11 8 101.4 2.74 84 51.4 0.62 24 340.3 29.79 10 120.73 5 92.5 2.36 91 52.5 0.75 31 585.4 52.73 11 122.23 4 99.9 2.18 75 48.1 0.84 28 506.2 69.48 12 122.58 3 96.1 2.44 101 55.0 0.80 29 457.0 74.44 13 123.21 3 88.8 1.92 94 51.9 0.89 35 632.3 70.68 14 123.35 7 94.1 2.47 80 45.0 0.64 30 523.0 48.41 15 123.35 4 99.3 2.11 76 45.6 0.54 31 533.4 60.24 16 123.85 4 102.1 2.36 103 57.8 0.66 31 492.8 41.36 17 125.68 11 96.0 2.08 72 42.3 0.73 28 463.1 70.75 18 127.04 5 101.6 2.20 84 51.9 0.71 25 421.3 71.26 19 127.53 4 96.7 1.88 77 48.8 0.80 25 527.7 73.19 20 128.74 7 97.6 2.02 92 56.3 0.74 29 483.8 53.17 Ave 120.43 5 95.4 2.15 81 49.1 0.72 28 491.1 58.45 +/- 5.39 2 4.4 0.28 11 4.3 0.08 3 71.9 12.95 Min 105.72 3 87.2 1.75 62 42.3 0.54 24 340.3 29.79 Max 128.74 11 102.1 2.74 103 57.8 0.89 35 632.3 74.44 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 3.56 12 1.59 2.74 + +++ + *+ ++++ + # peak 455 # SUP 6.48 Upper HN ALA 57 - HB2 PHE 60 4.95 7 1.29 2.47 + + + ++ * + # peak 480 # SUP 3.70 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HB3 TYR 59 - QE PHE 60 3.62 7 0.84 2.20 + + + + +*+ # peak 154 # SUP 7.06 HB3 ASP- 44 - QE PHE 60 # SUP 1.50 QE PHE 60 - HB2 HIS 69 # SUP 1.20 QE PHE 60 - HG3 GLN 81 # SUP 1.16 Angle PHI PHE 41 238.00 286.00 11 6.71 21.98 + ++ ++ +* +++ + Angle PSI PHE 41 114.00 136.00 14 8.90 32.96 + ++*++ + +++++ ++ Angle PHI ASP- 42 231.00 279.00 6 8.03 51.99 + + * + + + Angle PSI PRO 46 122.00 150.00 16 8.32 22.44 ++ *++++ ++++ +++ ++ Angle PHI HIS 51 235.00 277.00 12 8.81 39.39 ++ ++ ++ + *+ + + + Angle PSI HIS 51 112.00 150.00 12 14.81 60.24 ++ +++ ++ +++* + Angle PHI ARG+ 52 206.00 254.00 8 8.16 32.69 ++* + + + + + Angle PSI ARG+ 52 129.00 163.00 15 20.03 46.56 ++ *++++ ++ +++ + ++ Angle PHI CYS 53 265.00 307.00 17 24.82 65.47 ++ +*+ ++++++++ ++++ Angle PHI LEU 54 289.00 309.00 9 5.35 18.39 ++ +++ + ++ * Angle PSI LEU 54 313.00 343.00 6 3.33 13.50 + + + +* + Angle PHI ALA 55 283.00 303.00 12 9.33 47.61 +++ ++ ++ + ++* + Angle PSI ALA 55 318.00 342.00 12 9.21 24.72 + ++ ++* ++ + ++ + Angle PSI ARG+ 58 142.00 170.00 11 21.52 70.75 + + ++ +++ + *++ Angle PHI TYR 59 206.00 254.00 16 12.84 42.68 +++ ++ +++++* +++++ Angle PSI TYR 59 122.00 168.00 11 7.96 27.68 ++ ++++*+ +++ Angle PHI PHE 60 220.00 256.00 6 5.90 32.82 + + +++* Angle PSI PHE 60 142.00 176.00 20 51.73 74.44 +++++++++++*++++++++ Angle PHI THR 64 280.00 300.00 10 6.62 22.75 + ++ ++* ++ + + Angle PSI THR 64 309.00 329.00 12 9.98 22.06 +*+ + +++++ + ++ Angle PHI ASN 65 287.00 307.00 9 4.47 14.95 * +++ ++ + ++ Angle PHI LEU 66 285.00 305.00 12 8.73 23.87 + +++ * + + +++++ Angle PSI LEU 66 307.00 327.00 13 6.00 24.84 + ++ +++ +*+++++ Angle PHI THR 68 284.00 304.00 7 3.48 11.75 + ++ * +++ Angle PSI THR 68 309.00 329.00 18 13.60 28.61 ++*+++++++ ++++++++ Angle PHI HIS 69 285.00 305.00 16 10.22 31.62 +++ +++++ ++++++* + Angle PHI PHE 70 266.00 302.00 8 4.83 21.56 ++ ++ *++ + Angle PSI PHE 70 329.00 5.00 11 8.54 29.55 + +++ * ++ +++ + Angle PHI LYS+ 73 291.00 311.00 13 9.65 23.75 + ++++++++++ *+ Angle PSI LYS+ 73 314.00 334.00 7 4.86 31.65 + * + ++ + + Angle PHI ASP- 74 285.00 305.00 11 6.10 17.61 + ++ +++ ++++* Angle PSI ASP- 74 308.00 328.00 13 10.30 24.50 ++++++ ++ + ++ +* Angle PHI HIS 75 286.00 306.00 11 8.14 21.55 ++ +++++ +* + + Angle PSI HIS 75 304.00 324.00 13 8.28 21.74 +++ ++ +++++*+ + Angle PHI LYS+ 76 285.00 305.00 12 7.05 19.29 *+ ++ ++++ ++ ++ Angle PSI LYS+ 76 310.00 330.00 14 8.50 23.94 + ++ ++++++ *++++ Angle PHI LYS+ 77 285.00 305.00 8 5.56 17.99 *+++ +++ + Angle PSI LYS+ 77 308.00 328.00 15 13.53 34.89 ++++ + ++ ++++ * +++ Angle PHI ARG+ 78 287.00 307.00 7 4.22 15.59 * ++ + + ++ Angle PSI ARG+ 78 312.00 332.00 16 13.22 29.75 +*+ ++ ++ +++++++++ Angle PHI LEU 79 285.00 305.00 10 8.68 27.37 *+ + ++ +++ ++ Angle PSI LEU 79 310.00 330.00 12 10.56 37.80 + *+ + +++ ++++ + Angle PHI LYS+ 80 286.00 306.00 8 5.96 22.84 ++ *+ + +++ Angle PSI LYS+ 80 311.00 331.00 10 8.34 25.32 + + ++++ +++ * Angle PHI GLN 81 282.00 302.00 13 9.69 22.16 + +++ + +++* + +++ 3 violated distance constraints. 45 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.04 +/- 0.55 A (3.08..5.25 A) Average heavy atom RMSD to mean : 4.58 +/- 0.58 A (3.61..5.95 A)