Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.19 6 59.9 1.24 26 30.4 0.58 17 308.8 27.35 2 42.14 6 61.6 1.25 22 27.3 0.51 25 370.3 29.56 3 44.05 6 59.3 1.31 33 28.6 0.55 22 392.7 31.14 4 44.91 6 62.4 1.32 25 29.5 0.50 25 392.9 29.11 5 45.14 8 62.3 1.27 24 30.0 0.48 30 388.2 30.19 6 46.60 7 65.1 1.75 23 28.8 0.50 20 309.9 31.61 7 46.70 9 64.2 1.34 33 33.0 0.46 23 340.3 28.79 8 47.16 10 64.5 1.44 23 28.5 0.51 26 374.7 31.64 9 48.26 5 70.6 1.27 39 35.1 0.49 24 320.5 22.06 10 48.33 8 66.2 1.30 30 32.3 0.94 20 298.8 29.05 11 48.52 7 63.4 1.81 32 30.2 0.54 24 410.9 34.98 12 49.53 7 70.0 1.32 34 35.8 0.52 18 298.9 25.86 13 49.81 8 68.1 1.43 28 33.9 0.56 33 414.7 31.78 14 49.90 4 65.3 1.82 33 33.0 0.49 21 400.2 30.54 15 50.40 13 68.3 1.35 17 26.1 0.44 25 359.3 29.34 16 50.45 12 69.5 1.50 39 32.6 0.50 29 346.1 22.63 17 50.49 9 65.5 1.86 40 34.3 0.49 31 366.6 24.54 18 51.43 8 64.6 1.40 40 36.4 0.48 30 399.8 34.14 19 51.89 3 72.0 1.45 30 33.6 0.67 28 424.1 34.22 20 51.92 6 67.7 1.28 36 32.7 0.58 26 369.6 32.68 Ave 47.94 7 65.5 1.44 30 31.6 0.54 25 364.4 29.56 +/- 3.07 2 3.4 0.20 7 2.8 0.10 4 39.1 3.52 Min 41.19 3 59.3 1.24 17 26.1 0.44 17 298.8 22.06 Max 51.92 13 72.0 1.86 40 36.4 0.94 33 424.1 34.98 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 THR 24 - HA GLU- 107 2.66 7 0.63 1.32 *+ +++ + + # peak 1014 # SUP 0.66 HA SER 85 - HA PRO 86 # SUP 1.00 HB THR 24 - HA LYS+ 108 # SUP 0.49 HA LYS+ 108 - HA LYS+ 111 # SUP 0.11 HA GLU- 12 - HA HIS+ 14 # SUP 0.85 HA LYS+ 66 - HA GLU- 75 # SUP 0.37 HA GLU- 64 - HA LYS+ 66 # SUP 0.24 HA MET 118 - HA ASN 119 # SUP 0.24 HA ARG+ 84 - HA PRO 86 # SUP 0.63 HA GLU- 10 - HA LYS+ 111 # SUP 0.02 HA GLU- 10 - HB THR 24 # SUP 0.02 HA GLU- 12 - HA LYS+ 111 # SUP 0.12 HA GLU- 107 - HA LYS+ 111 # SUP 0.02 Upper HA GLU- 18 - HB ILE 19 3.90 13 1.13 1.86 + + ++ ++++ +*+++ # peak 1522 # SUP 4.58 HA GLU- 18 - HB3 LEU 90 # SUP 0.02 Upper HB2 LEU 17 - HB3 GLU- 50 2.99 9 0.81 1.43 +++ ++ + + *+ # peak 2340 # SUP 1.04 HB ILE 48 - HB3 GLU- 50 # SUP 0.97 HB3 GLU- 50 - HD3 PRO 59 # SUP 0.62 HB3 GLU- 50 - HB2 LYS+ 117 # SUP 0.02 HB3 GLU- 18 - HB3 GLU- 50 # SUP 0.26 HB3 LEU 23 - HB3 GLU- 50 # SUP 0.02 Upper HG2 PRO 116 - HB2 LYS+ 117 2.74 13 1.06 1.36 + ++++ + + *++++ + # peak 2570 # SUP 1.84 HB2 LEU 17 - HG3 PRO 86 # SUP 0.02 Upper HG LEU 17 - HN GLU- 18 4.22 7 0.69 1.30 + + + + * ++ # peak 3499 # SUP 7.39 Upper HB2 PHE 21 - HN MET 97 4.18 8 0.85 1.25 * ++ + + +++ # peak 3682 # SUP 1.51 HN ILE 19 - HB2 PHE 21 # SUP 0.21 HN LEU 17 - HB2 PHE 21 # SUP 0.08 Upper HB2 GLN 16 - HN ILE 19 4.07 7 0.81 1.14 + ++* + ++ # peak 4030 # SUP 0.99 HB2 GLN 16 - HN MET 97 # SUP 0.02 Upper HA LYS+ 32 - HB2 PRO 86 3.30 10 0.77 1.06 +++ ++ ++ + * + # peak 4273 # SUP 2.74 HB3 GLU- 75 - HA SER 77 # SUP 0.30 HB2 GLU- 75 - HA SER 77 # SUP 0.10 HB2 PRO 86 - HA MET 118 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.92 11 0.91 1.04 +++ + *+++ ++ + # peak 71 # SUP 1.95 HN MET 97 - HA ILE 101 # SUP 0.02 HA ALA 33 - HN MET 97 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.20 10 0.89 1.13 + ++ ++* ++++ # peak 919 # SUP 2.19 HN GLY 30 - HN ASN 57 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 16 9.61 20.27 +++++++ + +++++*++ Angle PSI LEU 17 116.00 146.00 17 13.36 20.84 ++++++++ ++ +*+ ++++ Angle PHI ILE 19 239.00 273.00 18 13.94 28.06 +++++++ + +++*++++++ Angle PSI ILE 19 124.00 144.00 10 5.28 13.56 + + +++++++* Angle PHI LYS+ 20 204.00 242.00 14 6.92 16.80 ++ ++ ++ +++ +++*+ Angle PSI LYS+ 20 128.00 162.00 15 6.97 14.50 +++ ++++ +* + +++++ Angle PHI ARG+ 22 225.00 267.00 12 6.27 12.02 +++++ + ++ + +*+ Angle PSI ARG+ 22 107.00 141.00 6 3.94 11.67 + ++ * + + Angle PSI ILE 29 109.00 149.00 13 5.87 13.08 +++++++ + + +++* Angle PSI PRO 31 128.00 150.00 20 28.65 34.98 ++++++++++*+++++++++ Angle PHI LYS+ 32 205.00 253.00 8 4.60 12.13 ++ ++ *+ ++ Angle PSI LYS+ 32 137.00 157.00 6 5.97 22.63 + + + * ++ Angle PHI GLU- 45 283.00 303.00 8 3.70 11.69 + + + * +++ + Angle PHI VAL 47 286.00 306.00 7 4.21 10.94 +* ++ + + + Angle PHI TRP 51 251.00 281.00 9 5.02 11.33 +++ ++ * + ++ Angle PSI TRP 51 110.00 138.00 17 14.93 31.64 +++++++*+ +++++ ++ + Angle PHI ARG+ 53 285.00 305.00 11 6.54 16.89 ++ + + ++ +++ +* Angle PHI THR 61 232.00 276.00 12 6.24 18.65 *+++ + + ++ +++ + Angle PSI THR 61 147.00 175.00 11 6.92 21.47 +++ ++*++ + ++ Angle PHI VAL 62 289.00 309.00 13 5.13 7.70 +*+ +++ + ++ + +++ Angle PSI VAL 62 316.00 336.00 10 4.76 14.29 ++ ++ + * + ++ + Angle PHI VAL 65 225.00 259.00 6 2.96 13.81 + * +++ + Angle PSI ARG+ 84 118.00 162.00 9 5.37 14.01 + ++ *+ + +++ Angle PHI SER 85 256.00 276.00 6 4.29 23.91 ++ + ++ * Angle PSI GLY 92 349.00 11.00 6 4.27 13.89 * ++ + ++ Angle PHI ALA 93 251.00 297.00 7 3.34 11.95 * + ++ + ++ Angle PSI ALA 93 109.00 151.00 6 4.29 14.15 +++ *+ + Angle PSI VAL 94 119.00 147.00 12 9.99 27.55 ++ +++++ + *+++ Angle PHI THR 95 219.00 273.00 12 7.62 30.54 + ++ ++ + + *+++ + Angle PSI THR 95 113.00 139.00 7 4.86 14.61 +* ++ + + + Angle PSI THR 96 116.00 146.00 6 2.79 8.15 * + + ++ + Angle PHI MET 97 248.00 292.00 16 9.05 14.10 +++ +++ ++ +++++*++ Angle PSI VAL 99 121.00 143.00 7 3.90 14.04 + + +++ + * Angle PSI ILE 101 107.00 131.00 12 5.65 11.06 + ++ ++ + + *+++ + Angle PHI GLN 102 231.00 287.00 7 3.80 11.55 + * + +++ + Angle PSI GLN 102 122.00 152.00 6 3.88 14.84 * + + ++ + 10 violated distance constraints. 36 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 2.72 +/- 0.54 A (1.82..4.08 A) Average heavy atom RMSD to mean : 3.22 +/- 0.55 A (2.39..4.61 A)