Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 143.42 9 114.3 2.84 64 40.8 0.66 30 528.2 83.43 2 144.10 12 105.6 2.60 83 54.3 0.74 29 482.6 41.59 3 147.36 8 113.5 2.71 90 51.2 0.72 34 554.3 53.02 4 148.60 10 108.6 2.44 103 57.5 0.81 35 637.1 47.63 5 149.01 5 119.3 1.93 70 45.3 0.84 35 656.9100.10 6 153.94 7 118.8 2.31 85 47.0 0.76 32 647.1 83.33 7 154.56 10 111.0 3.09 98 57.4 0.80 30 582.2 70.24 8 155.82 7 109.9 3.58 105 58.2 0.90 27 521.7 68.16 9 157.56 7 118.4 2.54 92 52.6 0.73 33 636.7 57.40 10 158.64 8 112.8 3.05 103 58.9 1.03 31 648.8 64.65 11 159.47 9 119.4 2.62 105 57.8 0.85 28 567.9 52.13 12 160.65 9 120.1 2.22 107 62.9 0.79 29 571.5 70.00 13 161.87 9 116.3 2.26 101 59.6 0.73 36 636.1 56.11 14 161.98 19 117.3 2.39 117 61.8 0.84 26 424.2 50.39 15 162.75 8 115.4 1.86 111 59.1 0.69 34 702.9 76.20 16 163.12 8 106.8 2.81 91 53.2 1.07 30 671.7 99.99 17 163.35 9 116.0 2.27 100 54.7 0.61 37 788.6 72.47 18 163.89 10 114.9 3.10 88 48.6 0.72 28 684.9 71.38 19 164.36 12 118.3 2.13 91 56.3 0.77 30 632.2 57.52 20 164.96 12 110.0 3.16 86 50.6 0.81 36 730.7 55.39 Ave 156.97 9 114.3 2.59 95 54.4 0.79 32 615.3 66.56 +/- 6.86 3 4.3 0.44 13 5.6 0.11 3 84.9 15.85 Min 143.42 5 105.6 1.86 64 40.8 0.61 26 424.2 41.59 Max 164.96 19 120.1 3.58 117 62.9 1.07 37 788.6100.10 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 HN PHE 60 - HB ILE 61 3.92 9 1.25 1.89 * + + +++ +++ # peak 325 # SUP 6.14 HB ILE 61 - HN ASP- 74 # SUP 0.97 HG3 PRO 46 - HN PHE 60 # SUP 0.34 HG3 PRO 46 - HN ASP- 74 # SUP 0.30 Upper HA TYR 59 - HN ILE 61 3.60 6 1.26 2.08 *+ + ++ + # peak 455 # SUP 6.48 Upper QB ALA 57 - HN LEU 79 3.33 8 1.39 2.18 + * ++ + ++ + # peak 578 # SUP 0.71 HG2 LYS+ 77 - HN LEU 79 # SUP 1.87 Upper HN SER 72 - HA HIS 75 4.62 8 1.00 2.31 +++ * + + + + # peak 634 # SUP 1.51 HA1 GLY 47 - HN SER 72 # SUP 0.40 HN SER 72 - HA ARG+ 78 # SUP 0.35 HA ASP- 62 - HN SER 72 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.27 6 1.20 1.96 + + + +*+ # peak 821 # SUP 8.49 HB3 HIS 51 - HN TYR 59 # SUP 0.15 Upper HA GLN 89 - HB3 GLU- 90 3.24 8 0.87 1.79 ++ ++ ++* + # peak 683 # SUP 1.82 HA CYS 56 - HB3 GLU- 90 # SUP 0.69 HB2 SER 72 - HB3 GLU- 90 # SUP 0.28 HA VAL 84 - HB3 GLU- 90 # SUP 0.33 Upper HA PHE 70 - HZ PHE 70 4.72 19 1.65 2.08 +* +++++++++++++++++ # peak 1516 # SUP 3.44 Upper HA TYR 59 - HG13 ILE 61 4.84 9 1.28 1.85 ++ + +++*+ + # peak 1588 # SUP 4.75 Upper HB2 PHE 60 - QD PHE 70 2.37 8 1.03 2.26 + ++ + ++*+ # peak 1091 # SUP 3.02 HB3 CYS 53 - QD PHE 70 # SUP 1.90 QD PHE 70 - HB2 ASP- 74 # SUP 0.39 HB2 ASP- 44 - QD PHE 70 # SUP 0.32 HB2 ASN 65 - QD PHE 70 # SUP 0.38 HB2 PHE 60 - HB2 TYR 87 # SUP 0.47 HB2 PHE 60 - HB3 TYR 87 # SUP 0.72 HB3 ASN 65 - HB2 TYR 87 # SUP 1.17 HB3 ASN 65 - HB3 TYR 87 # SUP 1.31 HB3 ASP- 74 - HB2 TYR 87 # SUP 0.44 Upper HA ARG+ 52 - HN PHE 60 3.04 8 1.43 3.58 + + +* + +++ # peak 870 # SUP 0.88 HA ARG+ 52 - HN ASP- 74 # SUP 0.13 HG3 ARG+ 71 - HG2 LYS+ 80 # SUP 0.98 HB3 LEU 66 - HG3 LYS+ 80 # SUP 0.96 HB3 LEU 66 - HG2 LYS+ 80 # SUP 0.72 HG3 ARG+ 71 - HG3 LYS+ 80 # SUP 0.28 Upper HB2 PHE 60 - QE PHE 70 2.68 6 1.00 2.81 + +++ * + # peak 723 # SUP 2.87 HB3 PHE 60 - QE PHE 70 # SUP 0.84 HB3 ASP- 42 - HB3 GLN 89 # SUP 1.50 Angle PHI PHE 41 238.00 286.00 9 5.91 18.64 ++ *+ + + ++ + Angle PSI PHE 41 114.00 136.00 13 10.22 42.68 ++ +++ +++++*++ Angle PHI ASP- 42 231.00 279.00 11 9.60 47.55 + +++ +++++*+ Angle PSI ASP- 42 118.00 152.00 9 8.13 30.59 +++ +++ +* + Angle PSI PRO 46 122.00 150.00 12 8.81 27.68 + ++++ +++ * + ++ Angle PHI HIS 51 235.00 277.00 12 10.87 29.43 +++ + ++ +*++++ Angle PSI HIS 51 112.00 150.00 13 17.87 52.96 + + + ++ +++ +*+++ Angle PHI ARG+ 52 206.00 254.00 6 10.26 45.87 ++ + + * + Angle PSI ARG+ 52 129.00 163.00 15 29.54 76.20 + + ++++++ + *+++++ Angle PHI CYS 53 265.00 307.00 14 13.78 37.81 + ++++ + +* ++++++ Angle PSI CYS 53 118.00 150.00 11 14.27 83.43 *++ ++ +++ + + + Angle PHI LEU 54 289.00 309.00 10 9.15 32.58 +++ + + *+ ++ + Angle PSI LEU 54 313.00 343.00 8 8.78 46.14 + +++ + *++ Angle PHI ALA 55 283.00 303.00 13 12.89 42.01 ++ ++ + ++ ++ ++*+ Angle PSI ALA 55 318.00 342.00 8 5.71 22.81 *+ + ++ + ++ Angle PHI ARG+ 58 210.00 254.00 11 6.58 17.47 + +++ * +++ +++ Angle PSI ARG+ 58 142.00 170.00 12 26.18 99.99 ++ +++++ + *++ + Angle PHI TYR 59 206.00 254.00 16 24.59 51.74 ++ ++++ ++ ++++ +++* Angle PSI TYR 59 122.00 168.00 14 16.81 44.84 +++ +++*++ ++++ + Angle PSI PHE 60 142.00 176.00 20 58.63 100.10 ++++*+++++++++++++++ Angle PHI THR 64 280.00 300.00 16 13.27 35.02 +++++ + + ++++++++* Angle PSI THR 64 309.00 329.00 7 4.70 19.73 ++ + ++ * + Angle PHI ASN 65 287.00 307.00 10 5.75 26.80 + + + ++ +*+ + + Angle PSI ASN 65 309.00 335.00 11 11.81 54.72 ++ ++ ++ + *+++ Angle PHI LEU 66 285.00 305.00 17 18.34 37.37 + +++++ +++++++++* + Angle PSI LEU 66 307.00 327.00 11 6.14 15.26 *++ ++ + ++ ++ + Angle PHI LYS+ 67 285.00 305.00 12 7.84 24.47 ++ ++ ++* ++++ + Angle PHI THR 68 284.00 304.00 6 4.74 33.05 * + ++ + + Angle PSI THR 68 309.00 329.00 12 6.81 18.87 + ++ *+ +++ + + ++ Angle PHI HIS 69 285.00 305.00 14 9.68 24.00 +++++ +++ ++ *+++ Angle PSI HIS 69 311.00 331.00 6 3.50 13.77 + + + + * + Angle PSI PHE 70 329.00 5.00 10 7.39 23.79 *+++++ + +++ Angle PHI LYS+ 73 291.00 311.00 9 4.85 12.57 * + + + + + + ++ Angle PSI LYS+ 73 314.00 334.00 10 10.66 43.92 + ++ + ++ ++ * + Angle PHI ASP- 74 285.00 305.00 16 17.06 43.29 ++*+++++ +++++++ + Angle PSI ASP- 74 308.00 328.00 13 8.19 20.90 ++ ++++ +*++ +++ Angle PHI HIS 75 286.00 306.00 12 7.07 19.16 + + + ++++ + +* ++ Angle PSI HIS 75 304.00 324.00 11 8.59 33.52 +++ + *+ + ++ ++ Angle PHI LYS+ 76 285.00 305.00 11 7.59 25.46 + ++ + * +++ ++ + Angle PSI LYS+ 76 310.00 330.00 12 9.65 31.89 ++*+ + +++++ ++ Angle PHI LYS+ 77 285.00 305.00 15 11.53 33.25 + ++++ *+++++++++ Angle PSI LYS+ 77 308.00 328.00 17 12.47 38.73 + +++++++++* ++++++ Angle PSI ARG+ 78 312.00 332.00 16 13.16 44.38 *+++ ++++++ + +++ ++ Angle PHI LEU 79 285.00 305.00 13 8.32 21.09 + +++ ++++ *++ + + Angle PSI LEU 79 310.00 330.00 13 11.11 34.16 +++*+++++ ++ + + Angle PHI LYS+ 80 286.00 306.00 9 6.53 23.67 + +*+ + +++ + Angle PSI LYS+ 80 311.00 331.00 14 19.00 45.68 + + ++++++ +* ++++ Angle PHI GLN 81 282.00 302.00 16 16.27 28.35 +++ ++*++++ ++ ++++ Angle PSI GLN 81 312.00 338.00 8 4.76 12.61 + *+ + + + ++ Angle PHI LEU 82 271.00 301.00 13 7.16 15.99 *+++++ +++ + + + + Angle PSI GLN 89 305.00 355.00 8 5.74 14.21 ++ ++ +++ * Angle PHI GLU- 90 283.00 303.00 8 5.19 12.31 ++ ++ +++ * 11 violated distance constraints. 52 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.97 +/- 0.74 A (3.05..5.10 A) Average heavy atom RMSD to mean : 4.71 +/- 0.73 A (3.84..6.09 A)