Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 55.89 4 60.3 2.28 20 26.4 0.48 28 482.0 29.16 2 64.53 3 69.5 1.91 30 33.8 0.58 37 596.3 37.12 3 66.42 4 69.7 2.12 42 36.0 0.56 41 546.3 26.14 4 67.07 3 68.8 2.66 35 33.4 0.62 34 535.8 28.04 5 73.34 3 80.3 1.96 35 35.1 0.59 29 549.0 37.04 6 74.21 4 82.3 2.70 44 39.6 0.63 29 487.1 28.66 7 74.51 3 77.7 2.16 42 36.3 0.44 51 687.7 39.49 8 84.41 3 88.7 2.26 45 41.1 0.44 45 651.4 54.22 9 84.87 1 74.4 2.26 29 33.7 0.70 45 802.2 68.83 10 86.78 5 85.8 1.95 39 38.1 0.50 39 666.2 35.37 11 88.18 4 89.5 2.69 43 38.1 0.81 49 722.7 63.55 12 92.99 0 100.5 1.41 64 52.3 0.62 41 698.0 36.11 13 93.48 3 101.8 1.80 43 42.7 0.54 52 774.7 33.20 14 97.25 3 100.8 1.64 47 43.3 0.94 40 651.4 49.17 15 99.46 2 88.0 2.26 56 47.2 0.68 62 934.6 42.84 16 99.70 5 81.6 3.48 59 42.8 0.71 42 701.4 75.77 17 104.36 2 94.0 2.62 46 43.4 0.69 58 952.0 54.68 18 104.44 5 89.0 2.50 54 40.5 0.71 46 816.0 59.93 19 105.07 4 93.8 2.12 53 39.4 0.57 55 883.7 80.83 20 106.03 2 103.3 1.87 69 55.4 0.80 50 786.8 37.89 Ave 86.15 3 85.0 2.23 45 39.9 0.63 44 696.3 45.90 +/- 15.15 1 12.0 0.45 12 6.5 0.13 9 136.5 16.17 Min 55.89 0 60.3 1.41 20 26.4 0.44 28 482.0 26.14 Max 106.03 5 103.3 3.48 69 55.4 0.94 62 952.0 80.83 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ALA 20 - HN THR 23 4.05 13 1.60 2.26 +++++++*++ ++ + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 11 1.73 3.48 + ++ ++ ++ + * ++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 9 1.33 1.87 +++ + ++ + +* # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper HA VAL 70 - HB3 PHE 72 4.26 7 1.32 2.26 + + + *+ ++ # peak 2883 # SUP 0.98 HB2 SER 37 - HB3 PHE 72 # SUP 0.44 HB3 PHE 72 - HA GLN 116 # SUP 0.67 HA LYS+ 33 - HB3 PHE 72 # SUP 0.02 HA GLU- 29 - HB3 PHE 72 # SUP 0.02 Angle PSI ILE 19 114.00 146.00 9 5.95 19.65 + + * +++ + + + Angle PSI ALA 20 109.00 143.00 14 8.37 20.62 ++++++ +++ * ++ ++ Angle PSI CYS 21 107.00 163.00 20 23.62 39.49 ++++++*+++++++++++++ Angle PSI ASN 28 310.00 330.00 7 4.12 15.51 +* + + + ++ Angle PSI GLU- 29 312.00 332.00 7 3.99 7.97 ++ +* + + + Angle PHI LYS+ 33 286.00 306.00 8 4.95 19.72 + +++ *++ + Angle PHI ALA 34 284.00 304.00 6 4.36 11.97 ++ + ++ * Angle PSI ALA 34 311.00 331.00 13 5.95 18.47 + +++++ +++ + *++ Angle PHI ASN 35 285.00 305.00 8 4.61 14.35 ++ +* +++ + Angle PSI GLU- 36 317.00 337.00 8 4.25 17.25 + + *+++ + + Angle PSI THR 39 117.00 143.00 8 6.55 24.85 + + +*+ + + + Angle PHI LEU 40 256.00 292.00 9 6.18 25.58 + +*+ ++++ + Angle PSI LEU 40 105.00 139.00 10 6.07 27.74 ++ ++ +++++* Angle PSI VAL 41 111.00 145.00 14 8.71 26.53 +++ + ++ ++++++*+ Angle PHI VAL 42 227.00 263.00 13 10.53 34.54 + ++ +++++ + +*++ Angle PSI VAL 42 110.00 132.00 8 5.99 17.67 + + + + ++*+ Angle PHI VAL 43 228.00 266.00 8 6.06 26.65 ++ + + ++* + Angle PSI VAL 43 116.00 160.00 8 7.91 42.17 + + +++ ++* Angle PSI ASP- 44 102.00 128.00 6 6.97 75.77 + + *++ + Angle PHI PHE 45 239.00 285.00 6 5.17 38.39 ++ + * ++ Angle PSI PHE 45 119.00 145.00 12 9.34 39.74 ++ + ++ ++ ++*+ + Angle PHI THR 46 205.00 237.00 10 6.61 22.45 + + ++ +++ + *+ Angle PSI THR 46 149.00 177.00 7 4.91 31.48 + + + ++* + Angle PSI PRO 52 313.00 329.00 7 4.07 13.70 + ++ + * ++ Angle PSI CYS 53 308.00 328.00 10 5.02 14.21 + ++ + +* + ++ + Angle PSI PHE 55 319.00 345.00 7 3.51 12.86 * + + + + ++ Angle PSI PRO 58 317.00 327.00 7 3.62 18.82 + + +++ +* Angle PSI PHE 59 313.00 333.00 10 9.16 33.28 + + ++ ++ ++ *+ Angle PHI PHE 60 287.00 307.00 9 6.54 23.82 + + + ++ + + *+ Angle PHI ALA 61 286.00 306.00 6 3.32 10.77 + * + ++ + Angle PSI ALA 61 312.00 332.00 7 4.33 17.45 + ++ *+ + + Angle PSI ASP- 62 307.00 327.00 10 6.66 27.64 + +++++ + + +* Angle PSI LEU 63 306.00 326.00 11 6.75 17.52 + ++ * +++ + + ++ Angle PHI ALA 64 286.00 306.00 12 7.02 24.99 ++++ +++ + ++ +* Angle PSI ALA 64 307.00 327.00 10 5.48 25.28 + ++++ + + +*+ Angle PHI LYS+ 65 281.00 301.00 6 3.80 18.81 + + +* + + Angle PHI LYS+ 66 264.00 294.00 9 5.81 18.31 + ++ * + ++++ Angle PSI LYS+ 66 320.00 354.00 6 3.51 12.67 + ++* + + Angle PHI VAL 70 230.00 274.00 6 3.57 14.01 + + * +++ Angle PSI VAL 70 114.00 134.00 7 4.40 18.90 + + + + * + + Angle PHI LEU 71 230.00 270.00 6 5.74 25.90 + + * + ++ Angle PSI LEU 71 116.00 136.00 20 29.06 53.46 ++++++++++++++++++*+ Angle PHI PHE 72 237.00 271.00 14 11.98 35.32 +++ + ++ +++* ++++ Angle PSI PHE 72 123.00 143.00 17 25.96 50.49 +++ + ++++ ++++++*++ Angle PHI LEU 73 225.00 253.00 15 22.63 80.83 +++ + + ++++++ ++*+ Angle PSI LEU 73 132.00 166.00 16 27.14 63.55 + ++ +++++* +++++++ Angle PHI LYS+ 74 213.00 255.00 20 22.22 40.80 +++++++++++++*++++++ Angle PSI LYS+ 74 116.00 140.00 8 6.12 24.37 + +++ * +++ Angle PHI VAL 75 228.00 266.00 7 3.96 13.61 + ++++ * + Angle PHI ASP- 76 248.00 290.00 8 3.19 8.54 +++ + * ++ + Angle PHI THR 77 288.00 308.00 6 2.85 10.37 + *+++ + Angle PSI VAL 83 303.00 323.00 6 3.69 10.47 ++ + ++ * Angle PHI ALA 84 288.00 308.00 6 3.24 8.35 + ++ + * + Angle PSI ASP- 86 324.00 344.00 7 4.57 12.71 ++ + * + + + Angle PSI PRO 93 128.00 154.00 6 5.51 33.20 + + * +++ Angle PHI THR 94 210.00 250.00 7 4.79 28.30 + + * ++++ Angle PHI PHE 95 232.00 254.00 6 4.48 30.23 + +++ * + Angle PSI PHE 95 122.00 144.00 8 6.90 26.79 + ++ + * ++ + Angle PSI ASP- 105 136.00 156.00 6 4.16 12.22 ++ ++ * + Angle PHI VAL 107 216.00 244.00 8 5.18 15.48 ++ ++ *++ + Angle PSI VAL 107 121.00 145.00 17 10.02 17.80 ++++++*+++++ ++ +++ Angle PHI VAL 108 242.00 276.00 19 10.26 16.60 +++++*+++++++++++++ Angle PSI LYS+ 111 112.00 174.00 7 4.95 14.52 +* + ++ + + Angle PHI LYS+ 112 291.00 311.00 6 2.91 10.41 + * + + + + Angle PHI ASP- 113 288.00 308.00 6 3.93 10.75 +++ * + + Angle PHI GLN 116 286.00 306.00 6 3.75 17.59 + ++ + + * Angle PHI LYS+ 121 282.00 302.00 6 3.79 9.67 ++* + + + 4 violated distance constraints. 67 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 5.30 +/- 1.93 A (2.85..10.18 A) Average heavy atom RMSD to mean : 5.76 +/- 1.94 A (3.36..10.70 A)