Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 138.62 8 119.5 2.10 98 56.5 0.60 28 456.4 39.84 2 146.04 7 124.1 1.89 111 63.0 0.95 31 424.2 43.95 3 146.76 9 127.1 2.03 113 60.4 0.80 31 446.3 50.09 4 153.18 8 122.1 2.44 109 61.4 0.93 29 478.4 38.74 5 156.19 10 131.8 2.63 101 58.1 0.78 28 406.4 56.85 6 157.54 10 127.7 2.42 132 65.8 0.69 28 451.7 44.76 7 159.00 8 135.5 1.86 115 65.7 0.89 28 445.7 47.36 8 160.90 10 132.5 2.17 105 53.5 0.91 26 418.4 48.89 9 161.38 12 129.2 2.07 104 56.9 0.77 27 520.9 54.92 10 162.08 11 130.3 2.33 120 63.9 0.77 25 473.1 69.02 11 162.75 13 128.2 2.31 123 62.6 0.78 31 594.2 38.98 12 163.24 10 120.0 2.00 107 60.7 0.84 30 637.1 79.08 13 163.96 10 137.0 1.99 97 53.0 0.72 31 545.4 71.41 14 165.27 12 123.7 2.26 110 61.7 0.70 30 596.7 60.49 15 167.34 14 121.3 2.13 97 60.4 0.96 30 498.1 74.27 16 167.59 10 133.4 2.32 126 69.5 0.77 32 528.7 36.99 17 168.34 13 127.6 2.31 120 66.6 1.22 37 569.2 61.90 18 169.45 10 130.6 2.42 126 70.1 0.81 32 503.9 48.16 19 169.62 12 132.6 2.65 132 71.8 0.78 31 443.2 36.88 20 170.60 9 125.3 2.01 136 71.7 0.91 24 529.7 62.75 Ave 160.49 10 128.0 2.22 114 62.7 0.83 29 498.4 53.27 +/- 8.47 2 5.0 0.22 12 5.4 0.13 3 63.9 12.84 Min 138.62 7 119.5 1.86 97 53.0 0.60 24 406.4 36.88 Max 170.60 14 137.0 2.65 136 71.8 1.22 37 637.1 79.08 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 HB3 TYR 59 - HN ILE 61 4.05 9 1.35 2.31 ++++ ++ + * + # peak 461 # SUP 5.24 HB3 ASP- 44 - HN ILE 61 # SUP 1.70 HN ILE 61 - HG3 GLN 81 # SUP 0.73 HN ILE 61 - HB2 HIS 69 # SUP 0.44 Upper HN ALA 57 - HB2 PHE 60 4.61 14 1.53 2.65 + +++ + ++ + ++++*+ # peak 480 # SUP 3.72 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN ARG+ 52 - HB2 LEU 79 3.80 6 0.84 1.98 + + ++ * + # peak 739 # SUP 3.11 HN ARG+ 52 - HG2 ARG+ 78 # SUP 3.20 HN ARG+ 52 - HG2 LYS+ 77 # SUP 2.61 HN ARG+ 52 - QB ALA 55 # SUP 2.06 Upper HN TYR 59 - HB2 PHE 60 4.26 6 1.08 1.93 + + + ++ * # peak 821 # SUP 6.56 HB3 HIS 51 - HN TYR 59 # SUP 0.25 Upper HA PHE 70 - QE PHE 70 3.26 13 1.58 1.82 + + +++ + ++ +++*+ # peak 1512 # SUP 4.64 Upper HA PHE 70 - HZ PHE 70 4.69 20 1.72 1.87 ++++++++++++++++++*+ # peak 1516 # SUP 3.30 Upper HB THR 64 - HN GLN 81 3.48 15 1.60 1.71 + ++++ ++ +++++ + +* # peak 2036 # SUP 0.94 HB THR 64 - HN PHE 70 # SUP 2.60 HB THR 68 - HN GLN 81 # SUP 0.66 HB THR 68 - HN PHE 70 # SUP 1.74 HN GLY 49 - HB THR 64 # SUP 0.57 HN GLY 49 - HB THR 68 # SUP 1.63 Upper HN LEU 66 - QE PHE 70 3.10 12 1.65 2.33 ++++++ +*+ ++ + # peak 1316 # SUP 4.11 HD22 ASN 65 - QE TYR 87 # SUP 0.75 Upper HN PHE 60 - HN ASN 65 3.69 10 1.45 2.44 + +* + + + ++++ # peak 524 # SUP 0.92 HN HIS 51 - HN PHE 60 # SUP 1.66 HN ASN 65 - HN ASP- 74 # SUP 0.32 HN HIS 51 - HN ASP- 74 # SUP 0.42 HB2 ASP- 44 - HN HIS 75 # SUP 2.75 HB2 PHE 60 - HN HIS 75 # SUP 2.01 HB2 ASN 65 - HN HIS 75 # SUP 0.30 Angle PHI PHE 41 238.00 286.00 14 7.56 17.67 +++++++++ + + *++ Angle PSI PHE 41 114.00 136.00 8 7.89 44.76 + * + + +++ + Angle PHI ASP- 42 231.00 279.00 10 7.80 32.26 ++* + +++ + + + Angle PSI ASP- 42 118.00 152.00 9 6.98 30.84 ++++ + * + ++ Angle PSI PRO 46 122.00 150.00 12 14.45 48.89 +++ *++++++++ Angle PHI HIS 51 235.00 277.00 14 11.27 27.56 +++ ++ ++ *+++++ + Angle PSI HIS 51 112.00 150.00 11 9.30 42.69 + +++ + + + * +++ Angle PHI ARG+ 52 206.00 254.00 9 11.58 47.03 ++++ +++* + Angle PSI ARG+ 52 129.00 163.00 18 31.63 74.27 ++++ ++ ++++++*+++++ Angle PHI CYS 53 265.00 307.00 9 14.06 67.09 + + +* ++++ + Angle PSI CYS 53 118.00 150.00 10 9.94 71.41 + + + ++ *++ ++ Angle PHI LEU 54 289.00 309.00 7 5.27 23.87 + ++ * ++ + Angle PSI LEU 54 313.00 343.00 7 2.94 12.43 + ++ ++ * + Angle PHI ALA 55 283.00 303.00 7 8.19 39.55 + + + + + *+ Angle PSI ALA 55 318.00 342.00 10 5.94 22.72 + + +++ +* ++ + Angle PHI ARG+ 58 210.00 254.00 12 13.34 48.16 + +++++ +++ + +* Angle PSI ARG+ 58 142.00 170.00 18 40.62 69.02 ++++ ++++*++++++++ + Angle PHI TYR 59 206.00 254.00 17 21.25 56.85 ++++*+++++ + ++++ ++ Angle PSI TYR 59 122.00 168.00 11 15.09 79.08 + +++ +++* + + + Angle PHI PHE 60 220.00 256.00 11 10.73 35.04 + +++++ + +* + + Angle PSI PHE 60 142.00 176.00 16 14.96 36.99 +++++ ++ ++++++* ++ Angle PHI THR 64 280.00 300.00 12 6.79 29.78 ++ + + + +*+++ ++ Angle PSI THR 64 309.00 329.00 6 3.85 13.82 + ++* ++ Angle PHI ASN 65 287.00 307.00 12 5.19 11.33 ++ + + ++++*+++ Angle PSI ASN 65 309.00 335.00 8 4.56 16.59 + + + + ++ *+ Angle PHI LEU 66 285.00 305.00 9 5.58 17.98 + + + +*++ ++ Angle PSI LEU 66 307.00 327.00 14 8.41 15.07 +++ + ++ ++* +++++ Angle PSI THR 68 309.00 329.00 13 9.42 19.77 + ++++ ++ ++ ++ + * Angle PHI HIS 69 285.00 305.00 8 4.82 15.49 *+ ++ + +++ Angle PSI HIS 69 311.00 331.00 18 10.60 17.70 +++++++ ++*+++++++ + Angle PHI PHE 70 266.00 302.00 19 12.94 22.60 +++ +++++*++++++++++ Angle PSI PHE 70 329.00 5.00 15 13.34 32.51 +++++ ++++* ++ ++ + Angle PHI LYS+ 73 291.00 311.00 10 6.00 21.94 ++ ++ ++ +* ++ Angle PSI LYS+ 73 314.00 334.00 11 7.25 35.15 ++ + ++++*+ ++ Angle PHI ASP- 74 285.00 305.00 11 6.37 22.95 *++ + ++ ++ +++ Angle PSI ASP- 74 308.00 328.00 7 3.44 10.97 ++ + + + +* Angle PHI HIS 75 286.00 306.00 11 7.02 26.31 * + + ++ + + ++ ++ Angle PSI HIS 75 304.00 324.00 6 4.41 21.99 + * + + + + Angle PHI LYS+ 76 285.00 305.00 8 4.60 25.58 +*+ + + ++ + Angle PSI LYS+ 76 310.00 330.00 11 6.97 21.92 + + +++ ++ + * ++ Angle PHI LYS+ 77 285.00 305.00 15 8.87 19.17 ++ ++++++++++ +*+ Angle PSI LYS+ 77 308.00 328.00 10 7.21 25.01 + + ++++*+ ++ Angle PHI ARG+ 78 287.00 307.00 8 5.43 22.01 + + ++ + ++ * Angle PSI ARG+ 78 312.00 332.00 13 10.81 41.88 + +++ + ++++++ +* Angle PHI LEU 79 285.00 305.00 13 11.03 42.18 + ++++ ++++++ +* Angle PSI LEU 79 310.00 330.00 13 11.01 24.14 * ++++++ ++ ++++ Angle PHI LYS+ 80 286.00 306.00 9 5.06 21.46 *++ + + + ++ + Angle PHI GLN 81 282.00 302.00 11 6.21 28.85 +++++ +++++ * Angle PSI GLN 81 312.00 338.00 6 3.96 19.66 + + + * + + Angle PHI LEU 82 271.00 301.00 7 3.83 17.14 + * ++ + + + Angle PHI GLN 89 278.00 300.00 7 4.38 14.46 + + *+ + + + Angle PSI GLN 89 305.00 355.00 6 3.06 11.89 +*+ + ++ Angle PHI GLU- 90 283.00 303.00 8 4.55 12.45 +++ + + *++ 9 violated distance constraints. 53 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.03 +/- 1.03 A (1.80..5.34 A) Average heavy atom RMSD to mean : 3.85 +/- 0.94 A (2.63..5.99 A)