Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 27.63 5 30.4 1.58 9 14.6 0.30 21 344.8 33.70 2 30.94 3 36.2 1.22 16 18.9 0.27 33 478.7 28.61 3 31.28 2 33.8 1.12 15 23.1 0.35 30 473.5 27.67 4 31.57 4 33.6 1.25 15 23.3 0.49 30 425.7 30.59 5 34.09 4 33.4 1.07 17 21.4 0.66 20 402.0 41.61 6 34.21 4 36.4 1.76 22 24.3 0.50 26 354.5 26.58 7 34.51 5 38.0 1.67 13 18.1 0.31 32 441.0 21.73 8 36.09 6 37.5 1.69 22 24.1 0.53 29 382.5 20.41 9 37.01 7 38.7 1.55 24 22.8 0.61 27 446.5 25.82 10 37.80 4 34.3 1.64 24 23.9 0.49 24 431.1 41.02 11 38.11 5 38.8 1.20 25 23.8 0.49 29 421.8 25.94 12 38.40 4 37.2 1.33 14 22.9 0.60 34 503.5 39.92 13 39.47 2 38.4 1.54 28 26.8 0.47 25 431.1 35.23 14 39.54 5 37.1 1.48 26 25.7 0.46 33 454.5 38.87 15 41.04 10 40.1 1.73 22 24.2 0.44 30 416.4 23.14 16 41.17 8 37.4 1.81 19 22.9 0.40 27 478.0 31.47 17 41.65 6 37.4 1.42 35 26.6 0.47 28 440.0 34.55 18 41.70 7 36.5 1.88 29 25.5 0.65 27 457.9 29.29 19 41.81 8 38.4 1.30 21 23.0 0.54 29 458.3 40.05 20 42.11 4 36.6 1.35 18 21.2 0.45 28 521.1 46.78 Ave 37.01 5 36.5 1.48 21 22.9 0.47 28 438.1 32.15 +/- 4.20 2 2.3 0.24 6 2.9 0.11 4 43.5 7.24 Min 27.63 2 30.4 1.07 9 14.6 0.27 20 344.8 20.41 Max 42.11 10 40.1 1.88 35 26.8 0.66 34 521.1 46.78 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 HD3 PRO 52 - HG LEU 74 2.40 7 0.78 1.30 + + + +++* # peak 2391 # SUP 9.95 HD3 PRO 52 - HB3 LEU 67 # SUP 4.21 HD3 PRO 52 - HG LEU 90 # SUP 0.95 HD3 PRO 52 - HG3 LYS+ 55 # SUP 1.49 Upper HA LYS+ 60 - HB THR 61 3.55 11 0.85 1.22 + + + +++ + + *++ # peak 3343 # SUP 2.03 HA ASN 57 - HB THR 61 # SUP 0.18 HA TRP 51 - HB THR 61 # SUP 0.61 HD3 PRO 52 - HB THR 61 # SUP 1.23 Upper HA GLU- 64 - HN LYS+ 66 3.58 9 0.97 1.35 ++ + +++ + + * # peak 23 # SUP 0.45 HD3 PRO 52 - HN LYS+ 66 # SUP 1.62 HN LYS+ 66 - HA MET 126 # SUP 0.02 HN LYS+ 66 - HA VAL 73 # SUP 0.12 HA LYS+ 44 - HN LYS+ 66 # SUP 0.02 HN LYS+ 66 - HA GLU- 109 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.96 12 1.17 1.88 + +++++ ++++ *+ # peak 71 # SUP 1.15 HA ALA 33 - HN MET 97 # SUP 0.29 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HN LEU 17 - HA ALA 33 4.18 6 0.80 1.48 + + *++ + # peak 163 # SUP 2.00 HN THR 96 - HA HIS+ 98 # SUP 0.57 HN LEU 17 - HA GLN 102 # SUP 0.22 HA ALA 33 - HN THR 96 # SUP 0.08 HN THR 96 - HA GLN 102 # SUP 0.02 HN LEU 17 - HA HIS+ 98 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 7 4.37 12.11 +++ +* ++ Angle PSI LEU 17 116.00 146.00 16 12.33 26.84 ++++ +++++++ ++* ++ Angle PSI PHE 21 106.00 132.00 6 3.72 11.95 ++ + + + * Angle PSI PRO 31 128.00 150.00 9 5.67 14.14 + + ++*+ + ++ Angle PSI PHE 34 116.00 164.00 8 4.21 6.80 + + + + ++ *+ Angle PHI SER 41 281.00 301.00 9 4.06 5.93 + + + ++ + + *+ Angle PHI TRP 51 251.00 281.00 6 3.61 10.84 + + + ++ * Angle PSI TRP 51 110.00 138.00 9 4.65 21.04 * ++ +++ +++ Angle PSI ARG+ 53 314.00 334.00 8 6.28 32.00 + + + ++ + + * Angle PHI GLU- 54 256.00 286.00 9 4.43 19.39 +++++ + + + * Angle PHI THR 61 232.00 276.00 13 6.54 17.24 +++ + *+ ++ + ++++ Angle PHI VAL 65 225.00 259.00 7 3.76 8.76 ++ + * ++ + Angle PSI VAL 65 92.00 130.00 20 18.60 28.96 +++++++++*++++++++++ Angle PHI LYS+ 66 235.00 281.00 6 3.04 13.20 + +*++ + Angle PSI LEU 67 135.00 155.00 7 3.60 12.63 ++ ++ + + * Angle PHI ILE 68 227.00 253.00 16 10.49 20.40 +++++++++ *+ +++ ++ Angle PSI ILE 68 110.00 146.00 10 6.39 15.54 + + +++ * + ++ + Angle PHI SER 69 218.00 274.00 9 6.40 22.52 + ++++*++ + Angle PSI SER 69 110.00 134.00 20 15.75 23.05 +++++*++++++++++++++ Angle PHI LYS+ 72 235.00 261.00 8 5.61 17.93 ++*++ ++ + Angle PSI LYS+ 72 116.00 150.00 8 3.77 10.59 + ++ ++ ++* Angle PHI VAL 73 244.00 278.00 9 5.69 17.13 +*++ + + +++ Angle PSI THR 79 148.00 174.00 9 5.31 27.28 ++ + +++ +*+ Angle PSI ALA 93 109.00 151.00 6 3.44 15.47 + ++ +*+ Angle PHI VAL 94 245.00 279.00 15 9.34 27.06 + ++*+++ + +++ ++++ Angle PSI VAL 94 119.00 147.00 13 10.73 34.62 + + ++++*+++++ + Angle PHI THR 95 219.00 273.00 6 3.51 12.65 + + * ++ + Angle PSI THR 95 113.00 139.00 15 12.72 35.07 + ++ ++++*+++ ++ ++ Angle PHI THR 96 246.00 294.00 17 15.16 37.09 ++++ ++++*++++++ ++ Angle PSI THR 96 116.00 146.00 20 21.71 46.78 +++++++++++++++++++* Angle PHI MET 97 248.00 292.00 15 17.52 41.41 ++ ++ +++++ +++++* Angle PSI MET 97 120.00 166.00 12 8.31 38.87 +++ +++ + +* ++ + Angle PHI HIS+ 98 248.00 288.00 14 8.11 25.15 + ++ + +++ ++*++ + + Angle PSI HIS+ 98 121.00 149.00 19 21.96 41.61 ++++*++++ ++++++++++ Angle PHI VAL 99 242.00 268.00 20 18.89 36.01 +++++++++++++++++++* Angle PSI VAL 99 121.00 143.00 19 12.88 21.26 +++*++++++ +++++++++ Angle PHI ILE 100 227.00 273.00 16 10.34 23.30 + +*+ ++++ ++++++++ Angle PSI ILE 100 113.00 143.00 15 9.49 22.54 +++ +++ +++++* +++ Angle PHI ILE 101 252.00 274.00 8 5.03 21.61 + + ++ + *++ Angle PSI ILE 101 107.00 131.00 8 4.68 14.76 + * + + ++++ 5 violated distance constraints. 40 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.81 +/- 1.70 A (7.96..13.59 A) Average heavy atom RMSD to mean : 11.27 +/- 1.74 A (8.45..14.20 A)