Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.19 6 48.6 1.96 35 30.7 0.72 30 378.1 27.94 2 45.05 7 49.7 1.83 32 32.6 0.58 28 422.9 37.76 3 46.17 4 51.2 2.06 35 34.4 0.50 39 520.3 26.26 4 46.37 4 55.5 1.84 29 33.5 0.42 31 449.0 30.66 5 47.45 6 50.4 1.92 45 41.5 0.54 34 457.6 24.53 6 51.34 8 55.1 1.77 32 34.0 0.48 20 351.6 44.78 7 52.40 6 57.4 1.97 40 38.5 0.41 30 431.1 34.66 8 52.70 4 55.9 1.53 34 44.1 0.44 36 518.6 42.21 9 52.79 7 56.3 2.05 41 38.2 0.44 34 449.7 30.29 10 53.35 7 52.7 1.84 30 37.2 0.58 30 461.6 33.05 11 53.69 4 58.4 2.42 45 42.4 0.49 26 406.3 23.03 12 54.22 5 55.4 2.52 44 43.8 0.52 36 460.3 26.44 13 54.34 7 61.5 1.55 35 43.2 0.58 29 439.2 42.66 14 54.94 4 59.7 1.45 48 43.5 0.49 35 528.1 32.27 15 55.78 7 63.3 1.62 44 42.5 0.52 45 591.2 32.22 16 56.86 8 58.6 2.17 39 38.5 0.45 33 483.8 22.47 17 56.88 6 62.0 2.16 50 47.5 0.66 34 400.8 21.30 18 57.12 8 60.5 1.81 40 39.6 0.49 34 501.8 25.80 19 58.09 5 64.8 2.14 52 47.0 0.44 38 533.1 21.29 20 58.10 6 62.6 1.67 50 44.6 0.53 39 536.1 30.11 Ave 52.49 6 57.0 1.91 40 39.9 0.51 33 466.1 30.49 +/- 4.55 1 4.6 0.28 7 4.8 0.08 5 58.9 6.93 Min 42.19 4 48.6 1.45 29 30.7 0.41 20 351.6 21.29 Max 58.10 8 64.8 2.52 52 47.5 0.72 45 591.2 44.78 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 HN MET 97 - HA HIS+ 98 4.21 8 0.85 1.45 ++ ++++*+ # peak 71 # SUP 1.73 HA ALA 33 - HN MET 97 # SUP 0.44 HN MET 97 - HA ILE 101 # SUP 0.02 Upper HN LYS+ 78 - HB THR 79 4.04 10 0.80 1.17 ++ ++ +* + + ++ # peak 300 # SUP 2.17 HN LYS+ 78 - HA ALA 103 # SUP 0.02 HA LEU 17 - HN LYS+ 78 # SUP 0.02 HB THR 46 - HN LYS+ 78 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.91 20 1.91 2.52 +++++++++++*++++++++ # peak 537 # SUP 1.68 Angle PSI LEU 17 116.00 146.00 7 4.18 17.35 + *+ ++ ++ Angle PHI ILE 19 239.00 273.00 9 6.79 24.49 + * ++ ++ ++ + Angle PSI ILE 19 124.00 144.00 12 9.47 27.55 +++++ + ++ * + + + Angle PHI LYS+ 20 204.00 242.00 9 6.32 22.92 +++ + ++ + *+ Angle PSI PHE 21 106.00 132.00 7 4.97 13.73 + *+ + + + + Angle PHI ARG+ 22 225.00 267.00 10 6.62 20.20 ++ ++ + + ++ *+ Angle PSI ARG+ 22 107.00 141.00 8 4.33 11.49 + + * ++ ++ + Angle PSI ILE 29 109.00 149.00 10 6.18 19.50 +++ ++ ++ + * + Angle PSI PRO 31 128.00 150.00 20 22.50 42.66 ++++++++++++*+++++++ Angle PSI THR 38 113.00 153.00 6 2.92 9.62 * + ++ + + Angle PHI ALA 42 282.00 302.00 10 4.09 8.32 + + + +++*+ + + Angle PHI LEU 43 283.00 303.00 6 2.98 10.66 * ++ + ++ Angle PHI LYS+ 44 263.00 301.00 9 5.36 14.33 ++ + ++ + *++ Angle PHI GLU- 45 283.00 303.00 11 5.07 14.67 +++ ++ ++ ++ * + Angle PSI GLU- 45 311.00 337.00 6 2.61 8.79 + ++ +*+ Angle PHI THR 46 286.00 306.00 8 5.04 12.74 ++ ++ + * + + Angle PHI VAL 47 286.00 306.00 6 3.94 11.67 + ++ + + * Angle PSI VAL 47 304.00 324.00 6 3.96 18.90 + + *+ ++ Angle PHI ILE 48 291.00 311.00 11 5.35 15.99 ++ + ++++* +++ Angle PSI TRP 51 110.00 138.00 6 3.90 14.54 ++ + ++ * Angle PHI ARG+ 53 285.00 305.00 6 4.12 16.04 + * + + ++ Angle PSI ARG+ 53 314.00 334.00 8 5.68 15.66 +* + + + +++ Angle PHI GLU- 54 256.00 286.00 11 6.23 14.00 ++ +++ ++ * +++ Angle PSI GLU- 54 331.00 13.00 6 3.28 12.11 + + + *+ + Angle PHI THR 61 232.00 276.00 8 4.09 18.72 ++ * ++ + ++ Angle PHI VAL 62 289.00 309.00 7 5.07 21.24 * + + + + ++ Angle PHI LYS+ 66 235.00 281.00 6 2.66 9.91 + ++ + + * Angle PSI LYS+ 66 118.00 152.00 6 3.73 15.88 ++ + + * + Angle PHI SER 69 218.00 274.00 6 3.51 16.16 + + ++ +* Angle PSI SER 69 110.00 134.00 8 4.51 11.81 ++ +* +++ + Angle PSI LYS+ 72 116.00 150.00 6 4.04 17.29 + + + + *+ Angle PHI ASN 76 276.00 300.00 7 3.79 14.19 +++ ++ + * Angle PSI ASN 76 320.00 344.00 6 2.82 7.71 +* + + + + Angle PHI THR 79 222.00 272.00 7 6.01 24.53 ++ + + + + * Angle PSI THR 79 148.00 174.00 11 5.94 16.34 * + + + ++++ + + + Angle PHI VAL 80 284.00 304.00 10 5.14 10.97 * + + + +++ + + + Angle PSI VAL 80 313.00 333.00 17 8.25 18.05 +*+++++ +++++ +++ ++ Angle PHI THR 95 219.00 273.00 7 3.55 12.93 + +++ +* + Angle PSI THR 95 113.00 139.00 9 4.37 17.28 * + ++ ++ + + + Angle PHI THR 96 246.00 294.00 14 12.11 37.76 +* ++ ++ +++ +++++ Angle PSI THR 96 116.00 146.00 10 6.29 22.73 +++ * ++ ++ ++ Angle PHI MET 97 248.00 292.00 15 7.83 23.42 + ++*+++++ +++ +++ Angle PSI MET 97 120.00 166.00 10 7.30 24.48 ++ + ++ *+ + ++ Angle PHI HIS+ 98 248.00 288.00 7 6.04 21.57 * + +++ ++ Angle PSI HIS+ 98 121.00 149.00 12 8.66 39.97 ++ ++++* +++++ Angle PSI VAL 99 121.00 143.00 17 17.02 30.06 +++++ ++++ +*++++++ Angle PHI ILE 100 227.00 273.00 20 26.77 44.78 +++++*++++++++++++++ Angle PSI ILE 100 113.00 143.00 17 14.78 30.66 +++*++++++ + +++++ + Angle PHI ILE 101 252.00 274.00 12 7.86 20.68 + + + + ++++ +++* Angle PSI ILE 101 107.00 131.00 7 5.15 13.78 + ++ *++ + Angle PHI GLN 102 231.00 287.00 6 3.04 16.75 + + *+++ Angle PSI GLN 102 122.00 152.00 7 3.56 13.00 + ++*+ + + 3 violated distance constraints. 52 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.60 +/- 1.18 A (6.17..10.36 A) Average heavy atom RMSD to mean : 8.08 +/- 1.16 A (6.72..10.97 A)