Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.00 8 63.3 1.86 31 32.2 0.42 30 391.9 26.04 2 56.19 9 62.0 1.92 38 36.4 0.61 35 497.1 29.08 3 57.59 9 64.3 1.17 47 41.1 0.53 37 514.5 30.38 4 59.02 9 65.2 1.48 21 33.7 0.58 36 525.3 39.60 5 59.52 13 67.0 1.37 48 43.0 0.45 38 469.7 27.81 6 60.15 10 66.0 1.81 31 36.1 0.85 37 521.3 30.48 7 61.17 11 64.6 1.33 52 45.2 0.72 34 442.7 30.65 8 62.77 10 67.6 1.49 46 42.4 0.54 44 511.1 25.18 9 63.41 12 74.4 1.61 41 39.5 0.48 28 397.8 24.65 10 63.77 9 65.6 1.55 43 39.9 0.52 33 574.0 45.12 11 64.11 14 72.4 1.50 47 42.2 0.56 36 487.3 31.32 12 64.48 10 71.0 1.47 51 45.5 0.58 35 489.7 26.57 13 64.58 11 76.5 1.75 33 34.9 0.55 37 486.3 26.29 14 65.31 9 73.3 2.11 38 38.4 0.47 44 510.1 29.33 15 66.46 13 73.4 1.56 41 40.5 0.77 41 533.2 21.06 16 66.49 14 69.9 1.93 40 38.5 0.61 37 526.4 25.48 17 66.97 10 72.1 1.55 51 42.7 0.54 37 522.5 35.42 18 67.05 14 75.9 2.36 42 42.2 0.44 41 529.0 24.53 19 67.50 11 74.3 1.48 37 41.1 0.38 29 483.1 37.12 20 68.23 11 72.6 1.31 54 47.2 0.53 41 587.5 29.74 Ave 62.79 11 69.6 1.63 42 40.1 0.56 37 500.0 29.79 +/- 4.33 2 4.5 0.29 8 3.9 0.11 4 47.4 5.62 Min 51.00 8 62.0 1.17 21 32.2 0.38 28 391.9 21.06 Max 68.23 14 76.5 2.36 54 47.2 0.85 44 587.5 45.12 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 HB VAL 73 - HA THR 106 4.22 7 0.71 1.28 + +++ + + * # peak 554 # SUP 0.37 HA ILE 29 - HG3 PRO 31 # SUP 0.76 HA THR 106 - HB2 LYS+ 108 # SUP 1.32 HB VAL 73 - HA VAL 94 # SUP 0.02 HB VAL 13 - HA VAL 94 # SUP 0.02 HG3 PRO 104 - HA THR 106 # SUP 0.02 HB VAL 13 - HA ILE 29 # SUP 0.02 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 6 0.82 1.23 + +++ + * # peak 1974 # SUP 2.69 Upper HG3 ARG+ 53 - HB3 LYS+ 55 2.83 10 0.92 1.75 +++ +++* + ++ # peak 2054 # SUP 1.08 HB3 LYS+ 55 - HB3 LYS+ 63 # SUP 0.55 HB3 LYS+ 55 - HG3 LYS+ 63 # SUP 0.02 HG3 LYS+ 63 - HB2 GLU- 75 # SUP 0.02 HB2 GLU- 75 - HB3 ARG+ 84 # SUP 0.11 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HB3 LYS+ 63 - HB2 GLU- 75 # SUP 0.02 HG3 ARG+ 53 - HB2 GLU- 75 # SUP 0.02 Upper HN MET 97 - HA VAL 99 4.72 10 0.92 2.11 ++ +++ ++ * + + # peak 70 # SUP 0.51 HA ASN 89 - HN MET 97 # SUP 0.16 HA TYR 83 - HN MET 97 # SUP 0.14 HA GLN 16 - HN MET 97 # SUP 0.23 HA THR 39 - HN MET 97 # SUP 0.02 HA2 GLY 30 - HN MET 97 # SUP 0.02 HA THR 61 - HN MET 97 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.99 10 0.98 1.46 +++ ++ + +*++ # peak 71 # SUP 1.76 HA ALA 33 - HN MET 97 # SUP 0.02 HN MET 97 - HA ILE 101 # SUP 0.02 Upper HN LYS+ 78 - HB THR 79 3.83 18 1.09 1.44 +++++++++ +*+++ ++++ # peak 300 # SUP 2.45 HB THR 46 - HN LYS+ 78 # SUP 0.02 Upper HN LYS+ 32 - HA ALA 33 3.74 6 0.79 1.10 + + + * + + # peak 526 # SUP 1.54 HN LYS+ 32 - HA HIS+ 98 # SUP 0.02 HN LYS+ 32 - HA MET 97 # SUP 0.02 Upper HG3 LYS+ 78 - HN LYS+ 81 3.45 7 0.78 1.37 + *+ + ++ + # peak 718 # SUP 2.91 HB ILE 68 - HN THR 106 # SUP 0.02 HN LYS+ 81 - HG12 ILE 101 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.28 11 0.74 1.35 + + ++ ++++* ++ # peak 919 # SUP 1.94 HN GLY 30 - HN ASN 57 # SUP 0.02 Upper HA ILE 19 - HN PHE 34 3.03 8 0.78 1.93 + + +++ +* + # peak 2630 # SUP 0.02 HG LEU 17 - QG2 ILE 29 # SUP 2.75 HG LEU 17 - QG2 VAL 99 # SUP 0.57 Angle PSI LEU 17 116.00 146.00 8 5.20 16.75 ++++ + * + + Angle PHI ILE 19 239.00 273.00 11 8.41 24.53 ++ + ++++ +++* Angle PSI ILE 19 124.00 144.00 15 13.50 39.60 ++ *+ +++ ++ ++ ++++ Angle PHI LYS+ 20 204.00 242.00 10 7.74 25.27 + *+ ++ + + ++ + Angle PSI LYS+ 20 128.00 162.00 6 3.49 14.05 + + ++* + Angle PSI PHE 21 106.00 132.00 7 3.92 15.61 + * +++ + + Angle PSI ARG+ 22 107.00 141.00 9 7.23 29.74 ++ ++ + + ++ * Angle PSI THR 24 313.00 345.00 6 3.80 18.80 + +* ++ + Angle PSI ASP- 28 127.00 157.00 6 4.87 17.68 + *+ ++ + Angle PHI ILE 29 214.00 268.00 10 6.01 24.65 ++++ *+ +++ + Angle PSI ILE 29 109.00 149.00 7 4.10 12.04 * + + ++ ++ Angle PSI PRO 31 128.00 150.00 20 24.02 35.42 ++++++++++++++++*+++ Angle PHI LYS+ 32 205.00 253.00 9 5.05 20.43 + ++ + + + *+ + Angle PSI LYS+ 32 137.00 157.00 7 5.00 14.84 ++ ++ + * + Angle PSI PHE 34 116.00 164.00 7 4.33 17.69 + + ++ * + + Angle PHI VAL 40 282.00 302.00 9 5.51 21.26 +* + + + + + + + Angle PSI VAL 40 319.00 339.00 6 3.30 9.45 + +++* + Angle PHI SER 41 281.00 301.00 8 3.75 15.96 *+ + + +++ + Angle PHI ALA 42 282.00 302.00 7 3.88 11.25 * + +++ + + Angle PSI LEU 43 314.00 338.00 9 5.11 13.56 + * + ++ ++ + + Angle PHI LYS+ 44 263.00 301.00 9 5.43 24.38 ++ ++ *+ ++ + Angle PHI GLU- 45 283.00 303.00 11 5.88 16.59 +++ ++ ++ +*++ Angle PSI VAL 47 304.00 324.00 6 4.09 17.56 + + * ++ + Angle PSI ILE 48 308.00 328.00 9 4.55 11.78 ++++ + *+ + + Angle PSI TRP 51 110.00 138.00 11 7.48 29.33 + ++ +++ * +++ + Angle PHI ARG+ 53 285.00 305.00 10 4.91 12.00 ++ *++++++ + Angle PSI ARG+ 53 314.00 334.00 16 13.35 37.12 ++++ + +++++++++*+ Angle PHI GLU- 54 256.00 286.00 14 13.66 30.90 ++++ +*+ +++++++ Angle PSI GLU- 54 331.00 13.00 6 4.26 13.41 + + * ++ + Angle PHI THR 61 232.00 276.00 10 4.31 11.75 +++ + + + *++ + Angle PSI THR 61 147.00 175.00 6 3.66 17.00 + * + + ++ Angle PHI LYS+ 66 235.00 281.00 8 4.42 24.04 + + +* + ++ + Angle PSI LYS+ 66 118.00 152.00 7 4.14 23.76 + +* + + + + Angle PHI LEU 67 223.00 259.00 7 4.49 30.48 + +*+ + + + Angle PSI LEU 67 135.00 155.00 8 4.65 15.52 + + + + * +++ Angle PSI SER 69 110.00 134.00 11 4.96 12.29 ++ + ++* + ++ ++ Angle PHI ASN 76 276.00 300.00 8 4.79 22.07 ++ +* ++ ++ Angle PSI ASN 76 320.00 344.00 7 3.83 11.44 * ++ ++++ Angle PHI THR 79 222.00 272.00 14 11.49 26.10 ++* ++++ +++++++ Angle PSI THR 79 148.00 174.00 12 7.84 17.03 + ++ +++++ ++ +* Angle PHI VAL 80 284.00 304.00 13 6.16 12.85 + +* +++++ ++ +++ Angle PSI VAL 80 313.00 333.00 17 8.44 16.50 ++++*++ +++ ++++++ + Angle PSI ARG+ 84 118.00 162.00 10 5.73 18.59 + +++ +++++* Angle PHI SER 85 256.00 276.00 6 4.04 15.02 + + + +* + Angle PSI SER 85 113.00 153.00 6 4.12 19.73 + + +* ++ Angle PSI GLY 92 349.00 11.00 7 3.74 15.56 + + + + + * + Angle PSI ALA 93 109.00 151.00 6 3.26 11.98 + + + +* + Angle PHI VAL 94 245.00 279.00 7 3.98 17.24 + + + +* ++ Angle PSI VAL 94 119.00 147.00 11 8.78 34.23 + +++++++ + + * Angle PSI THR 95 113.00 139.00 8 4.99 17.07 * +++ + + ++ Angle PHI THR 96 246.00 294.00 7 6.62 31.05 +++ ++ *+ Angle PSI THR 96 116.00 146.00 13 8.56 21.65 +++ ++ +*+ + + ++ + Angle PHI MET 97 248.00 292.00 14 11.63 45.12 +++ ++++*++++ + + Angle PSI MET 97 120.00 166.00 12 7.95 24.38 +++ + +++ +*+++ Angle PHI HIS+ 98 248.00 288.00 9 8.96 26.57 + ++++ * ++ + Angle PSI HIS+ 98 121.00 149.00 8 6.29 20.83 ++ + + ++ +* Angle PHI VAL 99 242.00 268.00 8 4.50 12.93 + + +* + + ++ Angle PHI ILE 100 227.00 273.00 9 5.04 12.91 + + ++ +++ +* Angle PSI ILE 100 113.00 143.00 12 8.27 23.80 + ++ *++ + +++ + + Angle PHI ILE 101 252.00 274.00 12 7.40 19.29 +++ *+ ++ ++ + + + Angle PSI ILE 101 107.00 131.00 9 5.39 13.65 + + ++ + + + *+ 10 violated distance constraints. 61 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.88 +/- 1.09 A (4.39..8.17 A) Average heavy atom RMSD to mean : 6.35 +/- 1.08 A (4.90..8.97 A)