Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 73.83 6 78.0 2.14 32 31.9 0.55 35 534.5 26.56 2 73.88 3 76.2 2.16 28 29.9 0.47 35 635.2 28.19 3 78.72 5 81.5 2.44 50 38.3 0.68 30 498.9 26.34 4 83.53 5 85.0 2.35 32 36.6 0.58 43 591.0 28.42 5 90.54 4 89.5 2.38 42 39.4 0.61 45 607.5 31.86 6 92.48 3 94.9 2.36 54 43.1 0.61 45 653.2 33.36 7 94.11 6 87.5 2.23 39 38.4 0.78 47 655.0 53.60 8 98.39 5 91.2 2.33 57 43.0 0.60 48 769.6 41.84 9 100.30 5 99.2 2.28 54 45.2 0.62 45 582.3 30.11 10 102.08 5 92.0 2.46 40 37.7 0.58 45 817.7 63.23 11 110.61 4 93.9 2.41 64 47.3 0.59 53 919.1 38.07 12 116.71 6 95.3 3.09 63 50.1 0.57 57 939.8 37.25 13 127.77 4 108.0 2.08 65 53.5 0.73 57 903.5 79.97 14 129.37 7 105.5 3.29 56 44.8 0.65 39 746.9 70.26 15 130.47 7 107.6 3.31 36 41.2 0.39 37 756.1123.10 16 130.49 8 108.2 2.06 82 55.1 0.89 65 1040.3 44.96 17 131.51 5 107.2 2.58 64 50.2 0.66 57 998.4 70.59 18 132.75 8 109.7 2.41 61 48.3 0.56 58 937.5 47.62 19 132.89 5 106.6 2.12 82 59.6 0.66 62 1095.2 50.15 20 134.04 5 105.1 3.46 37 39.7 0.50 49 913.1 77.48 Ave 108.22 5 96.1 2.50 52 43.7 0.61 48 779.7 50.15 +/- 21.35 1 10.6 0.42 15 7.5 0.11 9 175.7 23.95 Min 73.83 3 76.2 2.06 28 29.9 0.39 30 498.9 26.34 Max 134.04 8 109.7 3.46 82 59.6 0.89 65 1095.2123.10 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 1.70 2.35 +++* ++++ +++ + ++ # peak 328 # SUP 2.18 HN THR 23 - HA LEU 71 # SUP 0.34 Upper HZ PHE 72 - HB VAL 75 4.54 14 1.95 3.46 +++++ +++ + ++++ * # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 15 1.55 1.93 + ++ ++++ ++*+ ++++ # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper HA THR 118 - QG2 ILE 119 3.53 16 1.96 2.47 + +++++++++* ++ ++ + # peak 3285 # SUP 5.75 QD2 LEU 71 - HA THR 118 # SUP 0.71 Upper HA THR 118 - HB ILE 119 4.25 6 1.28 2.16 * + + + ++ # peak 3288 # SUP 5.92 HB VAL 108 - HA THR 118 # SUP 0.30 HG3 GLN 30 - HA THR 118 # SUP 0.48 Upper HA THR 118 - HG12 ILE 119 4.27 8 1.44 2.22 + ++* + +++ # peak 3289 # SUP 6.66 QG GLN 90 - HA THR 118 # SUP 0.30 Angle PSI GLN 17 110.00 154.00 6 3.79 15.71 + + ++ *+ Angle PHI VAL 18 248.00 288.00 10 6.52 31.08 + +++++ + + *+ Angle PHI ILE 19 241.00 279.00 6 2.69 9.12 + ++* ++ Angle PSI ILE 19 107.00 129.00 10 5.23 13.46 + * ++ ++ + +++ Angle PSI ALA 20 113.00 151.00 16 9.48 14.84 ++ + +++*+++ +++ +++ Angle PSI CYS 21 114.00 142.00 20 23.29 31.86 ++++*+++++++++++++++ Angle PHI ASN 28 285.00 305.00 6 3.90 12.27 + ++ + * + Angle PSI ASN 28 312.00 332.00 6 2.99 10.62 + ++ *+ + Angle PSI GLU- 29 312.00 334.00 11 4.89 9.60 +++++ + *+ ++ + Angle PHI LEU 31 286.00 306.00 7 6.69 21.41 + + ++ + +* Angle PHI GLN 32 283.00 303.00 8 4.64 18.94 + + ++ ++*+ Angle PHI LYS+ 33 287.00 307.00 8 6.17 23.93 + + + +* ++ + Angle PHI ALA 34 286.00 306.00 7 5.44 21.52 ++ * + + ++ Angle PSI ALA 34 308.00 328.00 18 7.99 20.10 +++++++++++ ++ +++*+ Angle PHI SER 37 258.00 294.00 10 6.90 37.37 + + + ++++ + + * Angle PSI LEU 40 95.00 135.00 7 3.74 13.28 +++ + * + + Angle PSI VAL 41 115.00 145.00 11 7.87 23.20 +++ + ++ ++ ++ * Angle PHI VAL 42 232.00 260.00 15 12.23 33.38 + + +++ ++ +++++++* Angle PHI VAL 43 232.00 262.00 10 5.03 15.71 + ++ +*+++ ++ Angle PSI VAL 43 117.00 145.00 11 9.04 34.66 +++ ++ ++ + *+ + Angle PHI ASP- 44 240.00 280.00 7 4.69 28.85 + + +++ * + Angle PSI ASP- 44 93.00 133.00 6 4.09 19.77 * + ++ + + Angle PHI PHE 45 240.00 296.00 6 3.74 20.63 + + + *++ Angle PSI PHE 45 117.00 137.00 10 10.72 30.85 ++* ++++ + ++ Angle PHI THR 46 220.00 256.00 11 8.48 35.32 + +++*+++ + ++ Angle PHI ALA 47 241.00 293.00 6 3.03 16.46 ++ +* ++ Angle PSI CYS 53 306.00 326.00 6 3.09 9.68 + + ++ * + Angle PHI ARG+ 54 281.00 301.00 7 3.78 11.60 + * + + + + + Angle PSI ARG+ 54 313.00 333.00 13 5.73 11.05 + + ++++*++ ++++ Angle PSI PHE 55 319.00 349.00 6 4.13 26.37 + ++*++ Angle PHI ILE 56 239.00 269.00 7 4.23 28.34 + ++*+ + + Angle PSI PRO 58 315.00 333.00 9 6.34 33.61 + + ++++ + * + Angle PHI PHE 59 285.00 305.00 12 8.96 31.72 ++++ ++ + + +* ++ Angle PSI PHE 59 308.00 328.00 11 9.77 53.60 + +*++ + + + +++ Angle PHI PHE 60 285.00 305.00 9 7.46 36.93 + ++ * ++ + + + Angle PSI PHE 60 308.00 328.00 7 5.53 24.18 ++ + + + *+ Angle PSI ALA 61 307.00 327.00 6 4.35 24.55 + +*+++ Angle PSI ASP- 62 307.00 327.00 8 5.40 13.27 + ++*++ + + Angle PSI LEU 63 312.00 332.00 13 7.84 19.18 +*++++++ + + ++ + Angle PHI ALA 64 287.00 307.00 9 4.78 12.67 + ++*+ + + ++ Angle PSI ALA 64 308.00 328.00 7 5.37 18.54 ++ * +++ + Angle PHI LYS+ 65 283.00 303.00 6 2.89 12.59 + * + + ++ Angle PSI VAL 70 112.00 142.00 12 5.45 14.09 +++++ *+ ++ +++ Angle PSI LEU 71 108.00 138.00 20 31.02 70.59 ++++++++++++++++*+++ Angle PHI PHE 72 244.00 272.00 16 13.54 27.38 +++++++++++++ + *+ Angle PSI PHE 72 122.00 146.00 20 33.20 60.67 ++++++++++++++++*+++ Angle PHI LEU 73 228.00 256.00 20 26.86 47.62 +++++++++++++++++*++ Angle PSI LEU 73 139.00 165.00 15 29.67 123.10 +++ ++ ++++++* + ++ Angle PHI LYS+ 74 222.00 248.00 20 21.70 43.14 +++++++++*++++++++++ Angle PSI LYS+ 74 113.00 139.00 10 7.20 37.38 + ++ ++ +*++ + Angle PHI VAL 75 236.00 284.00 7 6.30 46.55 ++ + +++ * Angle PSI ASP- 76 103.00 131.00 6 3.58 15.75 + + * ++ + Angle PHI SER 85 286.00 306.00 6 3.81 18.44 * + + +++ Angle PSI SER 85 313.00 333.00 8 4.95 21.34 +*+ + ++++ Angle PHI ALA 91 215.00 281.00 6 3.89 15.29 + + + + +* Angle PSI ALA 91 131.00 161.00 14 18.74 41.18 + ++ + ++++ +++*++ Angle PHI MET 92 230.00 272.00 15 18.65 40.36 ++ ++ + *+++ ++++++ Angle PSI MET 92 101.00 153.00 12 10.96 29.76 ++ + ++++*+ + ++ Angle PSI THR 94 114.00 146.00 8 6.56 32.79 + + ++*++ + Angle PHI MET 96 213.00 245.00 12 6.11 28.52 + ++++ +++ *+ ++ Angle PSI PHE 97 121.00 145.00 6 4.16 17.21 + ++ ++* Angle PHI LEU 98 224.00 252.00 6 4.04 21.53 + + ++ +* Angle PHI ILE 103 247.00 297.00 6 4.44 24.34 + + + + * + Angle PHI VAL 107 225.00 245.00 11 5.85 22.20 +*+++ + +++ + + Angle PSI VAL 107 109.00 145.00 15 8.87 20.13 +++++++ +++ +++* + Angle PHI VAL 108 247.00 289.00 15 8.34 22.00 +++ + ++ ++ ++++ *++ Angle PHI LYS+ 112 286.00 306.00 7 4.31 18.03 ++ + +* + + Angle PHI ASP- 113 285.00 305.00 7 3.83 11.96 ++ + + + *+ Angle PSI LEU 115 310.00 330.00 6 3.47 19.70 + ++ + * + Angle PHI GLN 116 285.00 305.00 9 4.10 16.18 + + + ++ +* ++ Angle PSI SER 117 304.00 330.00 6 3.59 13.98 + + + * ++ Angle PHI ILE 119 286.00 306.00 11 8.85 23.78 + + + ++*+ ++++ 6 violated distance constraints. 72 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 5.58 +/- 1.78 A (2.98..8.80 A) Average heavy atom RMSD to mean : 6.07 +/- 1.73 A (3.56..9.11 A)