Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.39 7 52.4 1.24 32 29.9 0.42 47 679.7 37.84 2 54.75 8 57.1 1.76 40 37.7 0.53 43 529.5 31.46 3 56.70 9 52.1 1.35 33 37.6 0.44 44 652.8 35.94 4 57.02 8 52.5 1.48 36 36.1 0.53 57 782.6 29.11 5 57.21 5 48.1 1.11 38 34.5 0.44 36 692.8 50.95 6 58.28 10 49.6 1.76 45 38.7 0.51 39 588.1 46.79 7 61.50 7 54.0 1.41 51 41.9 0.66 47 697.2 45.04 8 61.86 7 58.4 1.66 48 41.9 0.50 44 626.1 25.48 9 61.89 8 57.5 1.59 31 32.3 0.64 42 658.5 48.05 10 62.20 10 61.7 1.72 40 40.3 0.54 41 573.7 47.34 11 63.28 10 59.2 1.79 44 40.3 0.47 34 544.8 55.25 12 64.42 10 57.6 1.41 34 36.7 0.39 49 742.0 39.23 13 64.48 9 57.7 1.22 47 41.0 0.42 45 667.2 45.60 14 64.52 11 62.1 1.56 57 43.5 0.49 43 603.3 38.57 15 64.92 6 57.5 1.40 50 41.4 0.47 49 744.8 49.26 16 65.18 10 63.5 1.40 50 41.8 0.54 42 609.6 33.36 17 66.27 8 54.7 1.73 53 46.8 0.48 49 732.9 54.36 18 66.51 6 60.8 1.20 55 47.2 0.53 49 651.3 34.92 19 67.65 6 50.3 1.59 40 34.7 0.47 52 933.4 53.64 20 68.58 15 63.6 1.35 56 45.2 0.58 42 592.6 40.17 Ave 61.98 9 56.5 1.49 44 39.5 0.50 45 665.1 42.12 +/- 4.40 2 4.5 0.20 8 4.5 0.07 5 91.1 8.54 Min 52.39 5 48.1 1.11 31 29.9 0.39 34 529.5 25.48 Max 68.58 15 63.6 1.79 57 47.2 0.66 57 933.4 55.25 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 PRO 104 - HN GLU- 107 4.51 6 0.59 1.20 + + + * + + # peak 95 # SUP 0.52 HN GLU- 75 - HA PRO 104 # SUP 1.22 HN ARG+ 53 - HA PRO 104 # SUP 0.64 HN LEU 74 - HA PRO 104 # SUP 0.38 HN GLU- 18 - HA PRO 104 # SUP 0.47 Upper HA ALA 91 - HA ALA 93 5.50 8 0.62 1.22 +*+ + + + + + # peak 1246 # SUP 1.10 HA LEU 74 - HA ALA 91 # SUP 0.02 HA ALA 91 - HB THR 96 # SUP 0.02 Upper HB3 LYS+ 55 - HB3 LYS+ 63 3.74 8 0.60 1.41 + +++ *+ ++ # peak 2054 # SUP 0.97 HB3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.99 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HB3 LYS+ 44 - HB3 LYS+ 55 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.15 11 0.89 1.41 + + ++ *+ ++++ + # peak 71 # SUP 1.72 HA ALA 33 - HN MET 97 # SUP 1.14 Upper HN TRP 51 - HD2 PRO 52 3.67 11 0.82 1.37 ++++ *+ ++ ++ + # peak 170 # SUP 3.63 Upper HA LEU 90 - HN ALA 93 3.95 12 0.98 1.79 + ++ ++*++++ + + # peak 291 # SUP 1.91 HN ALA 93 - HA THR 106 # SUP 0.02 HA ILE 29 - HN ALA 93 # SUP 0.02 Upper HA ALA 91 - HN VAL 94 3.18 8 0.78 1.48 + * + +++ + + # peak 507 # SUP 3.86 HA LEU 90 - HN VAL 94 # SUP 3.21 HA SER 85 - HN VAL 94 # SUP 0.36 HA ARG+ 84 - HN VAL 94 # SUP 0.42 HA VAL 65 - HN VAL 94 # SUP 0.26 Upper HN GLY 30 - HN LYS+ 32 5.49 6 0.65 1.10 ++* ++ + # peak 919 # SUP 1.35 HN GLY 30 - HN ASN 57 # SUP 0.02 HN GLY 30 - HN SER 69 # SUP 0.02 HN GLY 30 - HN LYS+ 60 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 6 2.78 9.46 + +++ +* Angle PSI LEU 17 116.00 146.00 8 3.89 16.71 ++ +* + + + + Angle PHI ILE 19 239.00 273.00 12 6.13 14.59 + + +* + +++ ++++ Angle PSI ILE 19 124.00 144.00 10 7.24 31.82 ++++ ++ *++ + Angle PHI LYS+ 20 204.00 242.00 11 6.74 29.04 + +*++++ + + + + Angle PSI LYS+ 20 128.00 162.00 7 3.27 12.94 +++ + + * + Angle PHI PHE 21 237.00 261.00 7 4.19 17.13 + ++ +*+ + Angle PSI PHE 21 106.00 132.00 11 8.07 22.44 + + +++ ++++ + * Angle PHI ARG+ 22 225.00 267.00 7 3.62 17.44 + + * + + ++ Angle PHI ASP- 28 210.00 256.00 11 8.15 34.43 + +++ + +* ++ ++ Angle PSI ILE 29 109.00 149.00 7 3.80 12.74 * + ++++ + Angle PSI PRO 31 128.00 150.00 9 6.14 17.61 + + + *+++++ Angle PHI LYS+ 32 205.00 253.00 16 8.90 17.29 ++++++++ +* + +++++ Angle PSI LYS+ 32 137.00 157.00 10 7.45 25.65 ++ +*+ ++ + + + Angle PHI ALA 33 246.00 278.00 13 9.09 24.73 ++ +* +++ +++++ + Angle PSI ALA 33 120.00 148.00 8 4.42 18.97 + ++ +* + + + Angle PSI PHE 34 116.00 164.00 9 4.06 15.08 + + ++ *+++ + Angle PSI VAL 40 319.00 339.00 6 4.43 22.72 ++ *+ ++ Angle PHI ALA 42 282.00 302.00 7 4.01 29.06 + ++*+ + + Angle PSI ALA 42 314.00 334.00 6 4.36 12.68 + +* + ++ Angle PSI LEU 43 314.00 338.00 9 6.10 20.17 ++ ++ * + ++ + Angle PSI LYS+ 44 314.00 10.00 6 3.74 16.29 + * + + ++ Angle PHI GLU- 45 283.00 303.00 15 11.80 37.84 *+++ +++ + +++ ++++ Angle PSI GLU- 45 311.00 337.00 11 7.00 30.47 +++++++ + + + * Angle PHI THR 46 286.00 306.00 13 9.54 35.23 ++ +++ ++ + +++*+ Angle PSI THR 46 307.00 333.00 12 7.87 36.85 ++ + ++ + ++ ++*+ Angle PHI VAL 47 286.00 306.00 11 8.07 33.00 + + +++ + +++ *+ Angle PSI VAL 47 304.00 324.00 10 6.44 21.77 *+ + + +++ + ++ Angle PHI ILE 48 291.00 311.00 10 5.78 23.34 +++++ ++ * + + Angle PSI ILE 48 308.00 328.00 7 4.09 13.76 + + ++ + *+ Angle PHI TRP 51 251.00 281.00 10 5.61 14.29 ++ * ++ + ++ ++ Angle PSI TRP 51 110.00 138.00 12 9.43 27.28 ++++++ + ++ + *+ Angle PHI ARG+ 53 285.00 305.00 12 7.74 21.09 + ++ +++ *++ + ++ Angle PSI ARG+ 53 314.00 334.00 13 13.19 31.17 + ++++ ++*++ +++ Angle PHI GLU- 54 256.00 286.00 9 8.04 20.61 + +* + ++ ++ + Angle PHI THR 61 232.00 276.00 9 6.78 17.16 + + ++ + *+++ Angle PSI THR 61 147.00 175.00 8 4.83 19.61 + + + + +*++ Angle PHI VAL 62 289.00 309.00 7 4.86 13.06 ++ + + +* + Angle PHI VAL 65 225.00 259.00 8 3.59 13.92 ++ + * ++ ++ Angle PSI VAL 65 92.00 130.00 12 9.62 21.46 ++ + +++* +++++ Angle PHI LYS+ 66 235.00 281.00 11 9.86 34.83 + + ++ +++* + ++ Angle PSI LYS+ 66 118.00 152.00 8 4.03 16.14 ++++ + ++ * Angle PHI LEU 67 223.00 259.00 10 6.68 24.00 + +++ ++ + +*+ Angle PSI LEU 67 135.00 155.00 14 13.16 40.17 + ++ ++++++ + +++* Angle PHI ILE 68 227.00 253.00 13 11.56 38.16 +++ ++ + + ++++ +* Angle PSI ILE 68 110.00 146.00 10 6.02 20.26 + + + + +++* ++ Angle PHI SER 69 218.00 274.00 6 3.42 15.14 * + + ++ + Angle PSI SER 69 110.00 134.00 10 5.90 13.15 + * + + ++ ++ ++ Angle PHI LYS+ 72 235.00 261.00 10 4.81 14.89 ++ + *+ ++ + + + Angle PSI LYS+ 72 116.00 150.00 9 6.82 27.09 +++ + ++ ++ * Angle PHI VAL 73 244.00 278.00 10 6.20 17.05 + ++++ ++ + + * Angle PSI VAL 73 107.00 137.00 7 4.61 15.53 + + +*++ + Angle PHI THR 79 222.00 272.00 13 7.01 24.21 ++++ ++ +++*+ + + Angle PSI THR 79 148.00 174.00 14 9.06 27.42 ++ ++ + +++* ++ +++ Angle PSI LEU 90 119.00 151.00 8 4.38 10.37 + + + *++ ++ Angle PHI GLY 92 77.00 97.00 16 8.23 13.95 ++ ++*++++++ +++++ Angle PSI GLY 92 349.00 11.00 18 19.03 30.71 + ++*++ ++++++++++++ Angle PHI ALA 93 251.00 297.00 19 27.28 47.34 +++++++ +*++++++++++ Angle PSI ALA 93 109.00 151.00 18 32.07 55.25 +++++++ ++*++++++++ Angle PHI VAL 94 245.00 279.00 6 5.07 29.38 +*+ ++ + Angle PSI THR 95 113.00 139.00 11 10.27 35.94 +*+ ++ + + +++ + Angle PHI THR 96 246.00 294.00 12 10.34 38.09 +++ + ++ + +++*+ Angle PSI THR 96 116.00 146.00 16 13.32 42.01 +++ * ++++ +++ +++++ Angle PHI MET 97 248.00 292.00 14 12.37 33.74 ++++* +++ + + ++ ++ Angle PSI MET 97 120.00 166.00 11 9.53 28.55 + + + ++++ + * ++ Angle PHI HIS+ 98 248.00 288.00 10 6.18 22.84 ++ + + ++ *++ + Angle PSI HIS+ 98 121.00 149.00 11 11.07 31.46 +* ++++ + ++ ++ Angle PHI VAL 99 242.00 268.00 16 13.38 27.01 +++++ *+++ + +++ +++ Angle PSI VAL 99 121.00 143.00 13 8.60 26.44 +++ *+++ + ++ +++ Angle PHI ILE 100 227.00 273.00 7 4.39 23.53 +*+ + + ++ Angle PSI ILE 100 113.00 143.00 9 6.44 26.00 ++ *+ + + + + + Angle PHI ILE 101 252.00 274.00 11 6.67 16.17 + *+ ++ + + ++ ++ Angle PSI VAL 105 109.00 151.00 8 4.06 15.94 *+ + + + + + + Angle PHI THR 106 251.00 289.00 7 5.80 24.65 * + + + + + + Angle PSI THR 106 112.00 150.00 7 7.55 22.90 + + + + + * + 8 violated distance constraints. 75 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.80 +/- 1.48 A (5.05..10.49 A) Average heavy atom RMSD to mean : 8.37 +/- 1.44 A (5.69..10.89 A)