Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 56.24 6 59.7 2.14 1 0.2 0.22 15 21.4 0.39 37 540.7 30.12 2 58.75 3 62.5 3.10 0 0.0 0.00 17 25.1 0.43 26 393.3 24.12 3 59.95 1 68.5 1.92 0 0.1 0.11 17 29.4 0.60 35 569.2 45.87 4 62.19 4 69.5 2.08 0 0.1 0.12 23 28.8 0.65 34 511.2 28.12 5 67.90 2 75.0 1.75 0 0.0 0.01 33 33.5 0.63 38 609.1 38.24 6 80.52 3 86.2 1.74 0 0.0 0.00 44 40.2 0.59 51 787.4 42.88 7 80.99 2 76.7 2.22 1 0.2 0.22 58 47.2 0.66 44 692.7 39.33 8 82.99 3 75.9 2.35 0 0.0 0.01 34 34.0 0.63 32 642.7 85.19 9 86.27 3 72.6 1.96 1 0.2 0.21 40 37.9 0.75 47 860.4 69.26 10 86.53 2 86.1 3.21 0 0.0 0.05 54 45.9 0.60 39 597.7 31.22 11 86.97 2 87.3 1.66 0 0.1 0.09 41 44.4 0.53 44 755.0 57.54 12 95.19 1 96.7 2.07 0 0.1 0.14 53 43.8 0.38 53 846.7 51.10 13 96.86 4 87.5 2.10 0 0.0 0.00 60 44.4 0.76 54 846.8 35.07 14 97.12 3 96.6 1.89 0 0.1 0.08 70 52.0 0.78 48 733.0 53.67 15 98.77 2 96.4 2.34 0 0.1 0.06 56 44.0 0.62 48 787.6 42.63 16 101.44 3 86.9 2.06 0 0.0 0.04 60 44.4 0.48 52 936.7 56.73 17 101.96 6 94.3 2.18 0 0.2 0.17 46 43.7 0.59 51 770.6 64.33 18 103.62 5 103.0 2.83 0 0.2 0.12 48 43.7 0.42 45 686.8 40.16 19 103.88 4 89.7 1.89 1 0.2 0.23 59 47.3 0.57 49 835.8 59.39 20 104.55 4 99.1 2.24 1 0.2 0.25 72 55.5 0.74 52 761.6 28.03 Ave 85.63 3 83.5 2.19 0 0.1 0.11 45 40.3 0.59 44 708.2 46.15 +/- 16.16 1 12.4 0.41 0 0.1 0.08 17 8.7 0.12 8 135.0 15.49 Min 56.24 1 59.7 1.66 0 0.0 0.00 15 21.4 0.38 26 393.3 24.12 Max 104.55 6 103.0 3.21 1 0.2 0.25 72 55.5 0.78 54 936.7 85.19 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 16 1.73 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 13 1.68 3.21 ++ + + ++* + +++++ # peak 2233 # SUP 2.70 Upper HB VAL 41 - HB VAL 42 3.63 7 1.21 2.12 + ++++ +* # peak 2583 # SUP 3.89 HB VAL 42 - HB2 LEU 71 # SUP 0.77 Upper HA THR 118 - HB ILE 119 4.25 6 1.45 1.67 + + + ++ * # peak 3288 # SUP 5.31 HB VAL 108 - HA THR 118 # SUP 0.30 HG3 GLN 30 - HA THR 118 # SUP 0.48 Angle PHI VAL 18 244.00 280.00 7 5.96 21.22 + ++ +* ++ Angle PSI ILE 19 114.00 146.00 6 3.88 15.48 + +++ + * Angle PHI ALA 20 250.00 278.00 6 3.08 13.22 + + * + ++ Angle PSI ALA 20 109.00 143.00 16 11.45 24.80 ++++++++++ + +++ *+ Angle PSI CYS 21 107.00 163.00 20 22.86 33.83 ++++++++++++++*+++++ Angle PHI TRP 27 286.00 306.00 6 3.24 11.94 ++ + * + + Angle PHI ASN 28 286.00 306.00 6 2.96 9.89 + +* + ++ Angle PSI ASN 28 310.00 330.00 7 3.65 9.49 + +++ + + * Angle PSI GLU- 29 312.00 332.00 8 4.52 9.85 ++ + + + * + + Angle PHI GLN 32 286.00 306.00 6 3.60 12.88 + * ++++ Angle PHI LYS+ 33 286.00 306.00 7 4.34 13.37 + ++ + + +* Angle PSI LYS+ 33 307.00 327.00 6 3.54 10.36 + + + *++ Angle PHI ALA 34 284.00 304.00 7 4.12 10.15 + + + + +* + Angle PSI ALA 34 311.00 331.00 14 7.39 24.00 ++ +++++*++ +++ + Angle PHI ASN 35 285.00 305.00 6 4.58 16.10 + + + * + + Angle PSI GLU- 36 317.00 337.00 6 5.39 38.91 ++ * + + + Angle PSI THR 39 117.00 143.00 9 6.54 24.72 + ++ +++ +* + Angle PHI VAL 41 234.00 270.00 9 6.57 22.14 ++ + +++ +* + Angle PSI VAL 41 111.00 145.00 13 8.69 42.97 +++ + *++++++ ++ Angle PHI VAL 42 227.00 263.00 11 11.47 36.05 + ++ ++ ++ + +* + Angle PSI VAL 42 110.00 132.00 7 5.63 25.39 ++ + ++ +* Angle PHI VAL 43 228.00 266.00 9 5.68 22.70 + + ++ + ++* + Angle PSI VAL 43 116.00 160.00 10 7.10 35.07 + + + + * + ++++ Angle PHI ASP- 44 239.00 279.00 9 5.30 19.63 ++ + + *+++ + Angle PSI ASP- 44 102.00 128.00 6 3.31 13.93 + * + ++ + Angle PSI PHE 45 119.00 145.00 9 8.01 30.01 +++ *+ + + + + Angle PHI THR 46 205.00 237.00 9 5.84 25.71 + + +* ++ + ++ Angle PSI PRO 52 313.00 329.00 8 5.73 22.47 + + + *+++ + Angle PHI CYSS 53 288.00 308.00 7 4.56 19.33 + + *+++ + Angle PSI CYSS 53 308.00 328.00 6 3.77 13.71 + +* + + + Angle PSI ARG+ 54 310.00 330.00 6 3.58 13.16 + + +++* Angle PSI PHE 55 319.00 345.00 6 4.85 24.15 +* ++ + + Angle PSI PRO 58 317.00 327.00 9 10.05 56.66 + ++ + ++ ++ * Angle PHI PHE 59 280.00 300.00 9 9.89 59.39 + + ++ ++ + *+ Angle PSI PHE 59 313.00 333.00 13 10.89 35.98 + + *++ + + ++++++ Angle PHI PHE 60 287.00 307.00 8 9.10 33.70 + +++ *+++ Angle PSI ASP- 62 307.00 327.00 12 5.48 15.53 ++ ++++ * + + +++ Angle PHI LEU 63 287.00 307.00 8 3.41 9.54 +++++ + + * Angle PSI LEU 63 306.00 326.00 8 6.15 28.77 + +*+ + + ++ Angle PHI ALA 64 286.00 306.00 8 3.90 13.91 + *+++ + + + Angle PSI ALA 64 307.00 327.00 11 6.81 24.39 + ++ + *++ + +++ Angle PHI LYS+ 65 281.00 301.00 10 5.95 13.03 + ++* ++ ++ ++ Angle PHI LYS+ 66 264.00 294.00 7 3.75 14.13 + ++ + + +* Angle PSI VAL 70 114.00 134.00 10 5.97 17.70 + + + +++ ++ + * Angle PHI LEU 71 230.00 270.00 7 6.28 29.22 ++ + + *+ + Angle PSI LEU 71 116.00 136.00 20 29.04 57.83 ++++++++++++++++*+++ Angle PHI PHE 72 237.00 271.00 13 9.51 22.86 + +++++ +++ + + *+ Angle PSI PHE 72 123.00 143.00 17 24.25 57.54 + +++++++ *++ ++++++ Angle PHI LEU 73 225.00 253.00 18 18.17 42.56 +++++++++ ++++++* ++ Angle PSI LEU 73 132.00 166.00 17 26.70 85.19 ++ + + *++++++++++++ Angle PHI LYS+ 74 213.00 255.00 19 23.36 53.67 +++++ +++++++*++++++ Angle PSI LYS+ 74 116.00 140.00 9 9.12 51.10 + + + + * ++ + + Angle PHI VAL 75 228.00 266.00 8 6.57 28.06 ++ + ++ + +* Angle PSI VAL 75 118.00 138.00 8 3.89 9.86 + * + + +++ + Angle PSI ASP- 76 96.00 136.00 6 2.87 10.66 + + ++ +* Angle PSI ASP- 86 324.00 344.00 9 6.30 31.23 ++++ *+ + ++ Angle PHI TRP 87 253.00 289.00 7 4.19 24.14 ++ + *+ + + Angle PHI PHE 95 232.00 254.00 7 4.11 16.22 ++ + + * + + Angle PSI ASP- 105 136.00 156.00 10 5.24 15.58 ++*+ + +++++ Angle PHI VAL 107 216.00 244.00 10 5.22 14.58 ++ + + + ++ * + + Angle PSI VAL 107 121.00 145.00 18 11.73 24.50 ++++++++++ ++ +++++* Angle PHI VAL 108 242.00 276.00 19 10.74 21.28 +++++++++++++++ +++* Angle PSI LYS+ 111 112.00 174.00 11 5.80 17.70 + + *+ ++++ + + + Angle PHI LYS+ 112 291.00 311.00 7 5.01 21.64 + + ++ ++ * Angle PHI ASP- 113 288.00 308.00 8 5.02 16.83 + + +++ + + * Angle PSI LEU 115 307.00 327.00 6 3.63 8.68 + * + + + + Angle PHI ILE 119 291.00 311.00 7 4.35 11.85 ++ ++ + * + 4 violated distance constraints. 67 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 5.03 +/- 1.48 A (2.98..7.70 A) Average heavy atom RMSD to mean : 5.55 +/- 1.51 A (3.54..8.31 A)