Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 70.94 6 74.1 2.36 35 30.6 0.46 38 617.3 28.72 2 71.20 3 71.8 2.43 35 31.4 0.50 50 696.0 34.20 3 72.76 3 73.7 2.53 25 28.4 0.43 32 596.2 32.61 4 76.50 5 80.3 2.17 32 33.4 0.52 36 529.7 35.12 5 77.69 6 76.7 2.49 32 27.4 0.44 40 617.0 41.69 6 85.73 5 85.7 2.40 35 37.9 0.55 53 687.6 34.51 7 88.54 5 88.9 2.74 33 32.2 0.60 36 605.6 31.64 8 92.17 6 87.8 2.53 43 38.9 0.51 45 663.2 32.15 9 92.19 5 83.3 2.24 52 40.1 0.61 46 706.3 49.09 10 93.81 7 83.1 2.32 48 39.5 0.81 51 743.0 47.98 11 97.13 5 93.9 2.21 56 43.3 0.52 58 846.4 36.44 12 113.12 5 96.6 2.15 58 43.0 0.71 62 979.7 50.05 13 113.62 6 99.7 2.43 66 51.8 0.66 54 932.1 43.33 14 116.37 6 105.5 2.38 70 52.4 0.63 50 749.5 64.11 15 121.01 6 104.2 2.34 53 44.8 0.64 53 865.1 61.36 16 121.04 7 104.8 2.75 63 51.8 0.71 61 849.2 34.66 17 123.57 3 99.5 3.49 60 48.9 0.64 57 995.1 69.71 18 126.54 5 102.2 2.39 86 58.8 0.69 58 985.9 42.51 19 128.03 5 106.0 2.26 76 57.7 0.68 54 975.3 42.71 20 128.03 7 101.5 2.59 52 42.3 0.61 47 860.3 72.29 Ave 100.50 5 91.0 2.46 51 41.7 0.60 49 775.0 44.24 +/- 20.38 1 11.5 0.29 16 9.3 0.10 9 146.5 12.88 Min 70.94 3 71.8 2.15 25 27.4 0.43 32 529.7 28.72 Max 128.03 7 106.0 3.49 86 58.8 0.81 62 995.1 72.29 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 4.03 14 1.66 2.21 +++ ++++ +++*+ + + # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 14 1.80 3.49 + ++++++++ + ++* + # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 10 1.22 1.81 ++ +++ * + ++ + # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper QG1 VAL 107 - HB ILE 119 3.68 12 1.55 2.15 + + ++ ++* +++++ # peak 3185 # SUP 0.82 QG1 VAL 107 - HB VAL 108 # SUP 4.08 HG2 PRO 58 - QG1 VAL 107 # SUP 0.27 Upper HA THR 118 - QG2 ILE 119 3.53 16 2.01 2.53 +++++++*++ +++ +++ # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HG12 ILE 119 4.27 11 1.50 2.08 + + +* ++ + ++ ++ # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PHI VAL 18 244.00 280.00 7 3.71 15.17 +++ ++*+ Angle PSI ILE 19 114.00 146.00 6 5.38 21.06 + + +* + + Angle PSI ALA 20 109.00 143.00 14 7.86 18.77 +++ +++++++ + ++ * Angle PSI CYS 21 107.00 163.00 20 21.51 41.69 ++++*+++++++++++++++ Angle PSI ASN 28 310.00 330.00 8 3.21 9.06 *++ + ++ ++ Angle PSI GLU- 29 312.00 332.00 12 5.55 12.11 ++ + + *++++ +++ Angle PHI LEU 31 285.00 305.00 6 5.50 28.62 + + ++ + * Angle PHI ALA 34 284.00 304.00 9 5.10 12.46 ++ + ++ + + *+ Angle PSI ALA 34 311.00 331.00 15 6.25 12.50 ++ + *+++++++++ + + Angle PHI ASN 35 285.00 305.00 12 5.44 11.97 + + +++++ + ++ *+ Angle PSI GLU- 36 317.00 337.00 9 3.93 7.61 + + + *++++ + Angle PSI THR 39 117.00 143.00 10 8.26 30.91 ++ +*+ + + ++ + Angle PHI LEU 40 256.00 292.00 10 7.12 27.48 + +*+ ++ ++ + + Angle PSI LEU 40 105.00 139.00 9 4.87 20.56 +++ + +++ +* Angle PHI VAL 41 234.00 270.00 7 3.72 13.93 + * + ++ + + Angle PSI VAL 41 111.00 145.00 14 10.02 37.42 +++ + + ++++*+ +++ Angle PHI VAL 42 227.00 263.00 14 10.28 31.97 + +++ + +++ +*++ ++ Angle PHI VAL 43 228.00 266.00 8 6.61 32.15 ++ + + *+++ Angle PSI VAL 43 116.00 160.00 9 7.28 27.44 ++ ++ ++ *++ Angle PSI PHE 45 119.00 145.00 9 6.05 21.50 ++ ++++++* Angle PHI THR 46 205.00 237.00 9 5.77 22.66 + + + +++ *++ Angle PSI THR 46 149.00 177.00 7 4.65 27.44 + + +* +++ Angle PSI ALA 47 109.00 151.00 7 4.55 28.74 + *+++ ++ Angle PSI CYS 53 308.00 328.00 9 5.36 14.19 + +++ * ++++ Angle PHI ARG+ 54 282.00 302.00 9 5.54 22.02 + ++ + * + + ++ Angle PSI ARG+ 54 310.00 330.00 11 8.44 47.98 + + +* ++ +++++ Angle PSI PRO 58 317.00 327.00 11 8.50 28.11 +* ++ ++++ +++ Angle PHI PHE 59 280.00 300.00 10 6.19 16.75 * + +++ ++ + + + Angle PSI PHE 59 313.00 333.00 10 7.17 24.85 + + + ++++ * ++ Angle PHI PHE 60 287.00 307.00 8 5.43 17.64 + +++ +*+ + Angle PSI PHE 60 306.00 326.00 9 3.94 10.11 + +++ + *+++ Angle PHI ALA 61 286.00 306.00 12 5.34 16.29 ++ +++ ++ + ++ * + Angle PSI ALA 61 312.00 332.00 6 3.48 11.44 + * ++ + + Angle PSI ASP- 62 307.00 327.00 12 6.29 27.61 ++ +++++++ + *+ Angle PSI LEU 63 306.00 326.00 12 7.30 19.14 +*+++ ++ + + + + + Angle PHI ALA 64 286.00 306.00 8 5.58 15.50 * ++ +++ + + Angle PSI ALA 64 307.00 327.00 12 7.49 27.92 ++ + + ++ ++++*+ Angle PSI LYS+ 65 320.00 340.00 6 5.72 28.70 + + ++ *+ Angle PHI LYS+ 66 264.00 294.00 8 6.69 40.82 + +++ + + *+ Angle PSI LYS+ 66 320.00 354.00 10 6.05 26.37 ++ + ++ + +*+ + Angle PSI VAL 70 114.00 134.00 10 6.71 18.61 ++ +* ++++ + + Angle PSI LEU 71 116.00 136.00 20 33.79 64.78 ++++++++++++++++*+++ Angle PHI PHE 72 237.00 271.00 15 12.03 30.74 ++++++ +*+ +++ + ++ Angle PSI PHE 72 123.00 143.00 18 33.45 64.11 ++++++ +++ ++*++++++ Angle PHI LEU 73 225.00 253.00 19 27.23 59.58 ++++++ ++++++*++++++ Angle PSI LEU 73 132.00 166.00 12 19.54 72.29 +++ +++ + + +++* Angle PHI LYS+ 74 213.00 255.00 19 17.84 37.57 ++++++++++++ +*+++++ Angle PSI LYS+ 74 116.00 140.00 7 7.96 32.40 + + +++ + * Angle PHI VAL 75 228.00 266.00 8 7.60 40.71 + ++ ++ ++ * Angle PHI ASP- 76 248.00 290.00 6 4.19 13.35 + + + + +* Angle PSI ASP- 86 324.00 344.00 15 6.58 13.83 +++ ++ ++++*+ +++ + Angle PHI TRP 87 253.00 289.00 7 4.63 14.07 ++ ++ + * + Angle PHI ALA 91 230.00 276.00 7 4.55 19.87 ++ + + * ++ Angle PSI ALA 91 120.00 154.00 17 20.29 33.93 +++ ++ +*+++++ +++++ Angle PHI MET 92 226.00 270.00 17 19.84 36.44 +++ ++ +++*+++ +++++ Angle PSI MET 92 103.00 165.00 13 8.86 21.92 ++++ *++ +++++ + Angle PHI MET 96 214.00 250.00 6 4.35 19.93 + +* + + + Angle PSI PHE 97 118.00 138.00 10 5.78 24.90 ++++ *++++ + Angle PHI LYS+ 102 232.00 258.00 9 4.74 13.50 ++ ++ + +*+ + Angle PSI ASP- 105 136.00 156.00 7 4.19 11.64 + ++ + + *+ Angle PHI VAL 107 216.00 244.00 10 4.99 11.49 + + + ++ ++ +*+ Angle PSI VAL 107 121.00 145.00 17 11.97 24.80 +++++++ + +++++++*+ Angle PHI VAL 108 242.00 276.00 16 11.58 22.10 ++++++ + +++++++*+ Angle PSI LYS+ 111 112.00 174.00 12 5.64 11.89 + + ++++ ++ ++ *+ Angle PHI LYS+ 112 291.00 311.00 10 5.71 20.82 ++ +++* + + + + Angle PHI ASP- 113 288.00 308.00 7 4.13 29.10 * + + +++ + Angle PSI GLU- 114 310.00 330.00 6 2.78 10.63 + ++ * + + Angle PHI LEU 115 286.00 306.00 7 4.34 15.68 + + + + ++ * Angle PSI LEU 115 307.00 327.00 7 3.33 13.47 ++ + + ++* Angle PHI GLN 116 286.00 306.00 7 3.98 14.64 ++ + ++* + Angle PSI THR 118 310.00 330.00 9 5.77 14.08 ++++++ *+ + Angle PHI LYS+ 121 282.00 302.00 8 4.69 8.28 + + *+ ++ + + 6 violated distance constraints. 72 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 5.15 +/- 1.76 A (2.86..8.81 A) Average heavy atom RMSD to mean : 5.57 +/- 1.78 A (3.25..9.32 A)