Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 62.30 11 52.7 1.66 46 43.1 0.52 42 612.6 42.58 2 64.83 10 57.2 2.30 44 44.7 0.68 37 557.1 35.42 3 65.88 12 56.0 1.33 49 44.5 0.57 39 668.2 35.26 4 66.88 9 57.4 1.85 52 47.8 0.61 46 685.4 32.39 5 67.48 10 64.1 2.00 49 46.8 0.59 40 589.6 36.10 6 68.89 13 59.6 1.39 55 48.2 0.58 43 666.6 57.03 7 69.51 12 57.3 1.49 56 48.8 0.52 47 734.5 44.48 8 69.90 9 54.4 1.69 28 35.3 0.55 50 909.0 43.56 9 72.39 7 58.0 1.28 46 42.3 0.64 54 849.3 49.85 10 72.63 12 59.5 1.38 62 44.7 0.56 44 729.3 49.29 11 72.96 17 58.4 1.21 40 44.3 0.70 51 790.3 41.58 12 73.25 13 58.7 1.70 59 46.6 0.51 34 642.9 40.53 13 73.59 10 52.2 1.27 43 39.4 0.42 44 901.6 46.82 14 74.08 11 54.4 1.33 58 47.3 0.52 43 749.0 54.90 15 75.85 12 64.3 1.49 69 48.9 0.56 45 753.5 33.98 16 76.48 12 60.5 1.91 53 46.5 0.60 50 760.9 39.94 17 76.62 16 57.5 1.49 65 50.5 0.59 45 728.3 42.89 18 77.64 11 63.6 1.48 69 50.9 0.55 49 811.4 33.46 19 77.90 13 63.9 1.41 63 52.4 0.54 53 780.1 44.03 20 78.00 12 59.5 1.53 52 46.8 0.59 52 847.1 48.10 Ave 71.85 12 58.5 1.56 53 46.0 0.57 45 738.3 42.61 +/- 4.57 2 3.5 0.27 10 3.9 0.06 5 95.8 6.83 Min 62.30 7 52.2 1.21 28 35.3 0.42 34 557.1 32.39 Max 78.00 17 64.3 2.30 69 52.4 0.70 54 909.0 57.03 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 GLU- 75 - HA PRO 104 4.73 13 0.70 1.10 * ++ +++++++ ++ + # peak 95 # SUP 2.50 HN LEU 74 - HA PRO 104 # SUP 1.21 HN GLY 92 - HA PRO 104 # SUP 0.41 HA PRO 104 - HN GLU- 107 # SUP 0.09 HN ARG+ 53 - HA PRO 104 # SUP 0.02 Upper HA ALA 91 - HA ALA 93 5.50 17 1.08 1.31 + ++ + *++++++++++++ # peak 1246 # SUP 0.81 HA ALA 91 - HB THR 96 # SUP 0.09 HB3 SER 77 - HA ALA 91 # SUP 0.02 HA LEU 74 - HA ALA 91 # SUP 0.02 HA LYS+ 44 - HA ALA 91 # SUP 0.02 Upper HB3 LYS+ 55 - HB3 LYS+ 63 3.92 7 0.65 1.66 * + +++ + + # peak 2054 # SUP 1.47 HB3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.98 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HB3 GLU- 18 - HB3 LYS+ 55 # SUP 0.02 Upper HA ALA 91 - HN VAL 94 3.40 8 0.72 2.30 *+ + ++ ++ + # peak 507 # SUP 3.65 HA SER 85 - HN VAL 94 # SUP 1.58 HA ARG+ 84 - HN VAL 94 # SUP 1.53 HA GLU- 75 - HN VAL 94 # SUP 1.07 HA LEU 90 - HN VAL 94 # SUP 2.18 HD3 PRO 59 - HN VAL 94 # SUP 0.08 Upper HA THR 95 - HN VAL 105 3.41 16 1.06 1.60 + + * ++++++++ +++++ # peak 555 # SUP 2.07 HN VAL 94 - HA THR 95 # SUP 2.05 HA LYS+ 60 - HN VAL 105 # SUP 0.59 HA ASN 57 - HN VAL 105 # SUP 0.02 HA TRP 51 - HN VAL 105 # SUP 0.02 Upper HG3 LYS+ 78 - HN LYS+ 81 3.83 9 0.80 1.41 ++ ++ +++ *+ # peak 718 # SUP 3.08 HG3 LYS+ 78 - HN THR 106 # SUP 0.24 HD3 LYS+ 32 - HN LYS+ 81 # SUP 0.62 HN LYS+ 81 - HB ILE 100 # SUP 0.02 HB ILE 100 - HN THR 106 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.31 13 0.99 1.85 ++* ++++++++ + + # peak 1171 # SUP 1.74 HN THR 46 - HD2 PRO 52 # SUP 0.02 Upper HN LEU 67 - HG LEU 74 4.74 6 0.46 1.47 *+ + + ++ # peak 3653 # SUP 4.10 HN LEU 67 - QG2 THR 95 # SUP 0.02 HG2 GLU- 18 - HA LYS+ 32 # SUP 2.44 HG2 GLU- 18 - HA ILE 100 # SUP 0.27 HG2 GLU- 18 - HA ILE 101 # SUP 0.02 HG2 GLU- 18 - HA ASN 76 # SUP 0.21 HG2 GLU- 18 - HA GLU- 50 # SUP 0.02 HG2 GLU- 18 - HA PRO 86 # SUP 0.02 Angle PHI LYS+ 20 204.00 242.00 8 5.30 21.15 + * ++++ ++ Angle PHI PHE 21 237.00 261.00 7 5.29 24.91 + + + + * ++ Angle PSI PHE 21 106.00 132.00 7 5.91 30.66 + ++ + + + * Angle PHI ARG+ 22 225.00 267.00 6 3.27 11.34 ++ +* + + Angle PSI ARG+ 22 107.00 141.00 6 4.66 13.26 + * ++ ++ Angle PHI ASP- 28 210.00 256.00 9 5.40 12.79 *+ +++ ++ ++ Angle PSI ASP- 28 127.00 157.00 8 7.91 39.94 + + + ++* + + Angle PHI ILE 29 214.00 268.00 8 5.05 17.66 +++ +++* + Angle PSI ILE 29 109.00 149.00 14 10.41 27.25 ++++ ++ +++ +++*+ Angle PSI PRO 31 128.00 150.00 10 8.71 35.63 + *++ + ++ +++ Angle PHI LYS+ 32 205.00 253.00 7 6.51 30.47 + + +* + + + Angle PSI LYS+ 32 137.00 157.00 16 9.74 25.97 ++ ++++++++ ++++ *+ Angle PHI ALA 33 246.00 278.00 14 10.88 23.40 ++ +++*++ + ++ +++ Angle PSI ALA 33 120.00 148.00 12 6.93 22.72 ++ ++ ++ + ++*++ Angle PHI SER 41 281.00 301.00 6 4.12 23.62 ++ * +++ Angle PSI SER 41 309.00 329.00 10 7.79 25.98 + ++ ++ + + ++ * Angle PSI ALA 42 314.00 334.00 9 6.24 36.46 +*+ + + ++++ Angle PHI LEU 43 283.00 303.00 9 5.44 25.50 + * ++ +++++ Angle PSI LEU 43 314.00 338.00 10 9.41 48.77 + +++++* + + + Angle PSI LYS+ 44 314.00 10.00 6 7.11 54.90 + + *+ ++ Angle PHI GLU- 45 283.00 303.00 15 11.09 31.06 ++++++++*++++++ Angle PSI GLU- 45 311.00 337.00 14 13.28 33.46 +++++ + + + +++*++ Angle PHI THR 46 286.00 306.00 11 10.90 57.03 + ++* + + +++++ Angle PSI THR 46 307.00 333.00 17 16.66 48.10 + ++ ++++++ +++++++* Angle PHI VAL 47 286.00 306.00 13 16.24 44.48 + ++ *++ ++++++ + Angle PSI VAL 47 304.00 324.00 7 5.30 41.58 + + * ++ ++ Angle PHI ILE 48 291.00 311.00 11 9.23 40.36 + ++ +*+ ++++ + Angle PHI TRP 51 251.00 281.00 8 5.53 17.86 +* +++ ++ + Angle PSI TRP 51 110.00 138.00 8 6.46 29.06 +* + +++ ++ Angle PHI ARG+ 53 285.00 305.00 15 10.39 30.82 ++++++++*++++ + + Angle PSI ARG+ 53 314.00 334.00 18 17.92 35.55 + +++++++ *+++++++++ Angle PHI GLU- 54 256.00 286.00 16 15.83 37.05 +++++++++ *++ ++ + + Angle PSI GLU- 54 331.00 13.00 7 3.81 15.66 + + + *++ + Angle PHI THR 61 232.00 276.00 14 10.98 29.84 ++++ + ++ ++++* ++ Angle PSI VAL 62 316.00 336.00 6 3.01 10.92 +* + + ++ Angle PHI LYS+ 66 235.00 281.00 8 4.22 11.79 + ++++ + + * Angle PHI LEU 67 223.00 259.00 10 6.81 26.67 ++ *+ +++++ + Angle PSI LEU 67 135.00 155.00 9 5.68 24.66 * ++ +++ + ++ Angle PHI ILE 68 227.00 253.00 9 8.16 23.65 + + + +* + +++ Angle PSI ILE 68 110.00 146.00 7 4.86 15.06 * + + ++ + + Angle PSI SER 69 110.00 134.00 8 4.77 14.72 ++* + ++ + + Angle PSI LYS+ 72 116.00 150.00 8 6.33 25.12 *+ + + + + ++ Angle PHI VAL 73 244.00 278.00 8 6.01 25.24 ++* + + ++ + Angle PSI ASN 76 320.00 344.00 9 4.37 13.07 +++ + +* ++ + Angle PHI THR 79 222.00 272.00 18 10.63 20.11 + ++++*++++ ++++++++ Angle PSI THR 79 148.00 174.00 8 7.58 24.52 + + + ++* + + Angle PSI VAL 80 313.00 333.00 15 8.64 18.67 ++++++ +++ ++++*+ Angle PSI LEU 90 119.00 151.00 6 4.20 18.58 + + * +++ Angle PHI GLY 92 77.00 97.00 7 5.54 14.20 + + + *+++ Angle PSI GLY 92 349.00 11.00 12 9.61 21.45 +* + + +++++ +++ Angle PHI ALA 93 251.00 297.00 16 20.21 41.25 ++++ + ++ +*+++++++ Angle PSI ALA 93 109.00 151.00 15 13.67 32.21 ++++ ++ ++++++*++ Angle PHI VAL 94 245.00 279.00 15 11.25 24.05 + + + ++++++ +++++* Angle PSI VAL 94 119.00 147.00 7 3.90 16.85 + + + + * ++ Angle PSI THR 95 113.00 139.00 12 13.64 49.85 + ++++* + ++ + ++ Angle PHI THR 96 246.00 294.00 12 11.47 38.36 ++ ++ ++++ * + ++ Angle PSI THR 96 116.00 146.00 18 21.35 42.89 ++++++++ ++++++*+++ Angle PHI MET 97 248.00 292.00 19 22.67 38.71 +++++++++ +*++++++++ Angle PSI MET 97 120.00 166.00 8 10.57 49.29 +++ * ++ + + Angle PHI HIS+ 98 248.00 288.00 11 8.56 30.72 + + +++++* ++ + Angle PSI HIS+ 98 121.00 149.00 19 23.21 40.53 ++++++ ++++*++++++++ Angle PHI VAL 99 242.00 268.00 16 15.53 43.40 ++ +++ + +++*++++++ Angle PSI VAL 99 121.00 143.00 13 8.52 20.65 + ++ +++++ * ++ ++ Angle PHI ILE 100 227.00 273.00 11 6.69 17.72 +* ++++ + ++ ++ Angle PSI ILE 100 113.00 143.00 9 6.98 27.10 + + + + * + +++ Angle PHI ILE 101 252.00 274.00 14 8.12 20.51 + +*+ +++ + +++ ++ + Angle PSI ILE 101 107.00 131.00 11 7.80 19.77 +++ + ++++*+ + Angle PHI GLN 102 231.00 287.00 12 10.47 25.62 ++ ++++++ +*++ Angle PSI GLN 102 122.00 152.00 9 7.57 35.06 + ++ +++* + + Angle PHI VAL 105 255.00 287.00 9 4.50 10.34 + ++ ++* ++ + Angle PHI THR 106 251.00 289.00 12 6.12 13.59 + + +++++++ *+ + Angle PSI THR 106 112.00 150.00 12 10.84 19.27 + + +++++*+ ++ + 8 violated distance constraints. 72 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.32 +/- 1.16 A (4.64..8.86 A) Average heavy atom RMSD to mean : 6.93 +/- 1.09 A (5.44..9.25 A)