Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 134.84 6 107.3 2.09 82 50.1 0.75 28 538.0 49.67 2 139.02 8 104.7 2.40 81 53.3 0.81 31 519.8 60.67 3 139.29 9 101.1 1.98 74 46.1 0.70 33 681.4 70.00 4 140.37 9 105.7 2.55 82 49.0 0.82 31 541.8 71.65 5 140.99 9 107.6 2.12 102 59.8 0.85 28 384.7 38.92 6 141.07 8 104.6 2.24 99 52.0 0.75 32 555.2 59.59 7 142.99 11 102.2 2.55 89 53.0 0.75 24 520.0 52.75 8 144.03 8 111.2 2.13 87 50.0 1.09 31 589.3 64.81 9 144.49 5 102.3 2.17 97 55.6 0.94 31 675.3 74.92 10 145.32 9 111.6 2.19 93 50.3 0.83 33 568.2 60.98 11 146.34 7 110.7 2.31 104 54.1 0.61 28 616.5 62.05 12 148.30 7 102.4 2.59 88 50.7 0.90 31 623.1 98.35 13 149.01 11 119.0 1.84 91 44.9 0.79 34 616.9 66.03 14 150.32 4 109.5 2.23 91 48.7 0.64 37 644.9 84.61 15 153.02 6 108.1 2.31 109 59.2 0.87 36 683.2 52.27 16 153.94 10 109.1 2.41 120 63.8 0.71 32 564.0 72.69 17 154.03 6 111.4 2.53 110 59.1 0.93 35 629.9 58.42 18 156.02 7 116.4 1.82 81 49.0 0.82 36 696.3 62.99 19 156.58 11 113.7 2.42 105 60.3 0.73 28 521.7 56.98 20 157.73 8 117.0 2.30 111 57.5 0.89 31 515.6 66.47 Ave 146.88 8 108.8 2.26 95 53.3 0.81 32 584.3 64.24 +/- 6.55 2 5.1 0.22 12 5.1 0.11 3 74.7 12.50 Min 134.84 4 101.1 1.82 74 44.9 0.61 24 384.7 38.92 Max 157.73 11 119.0 2.59 120 63.8 1.09 37 696.3 98.35 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 3.93 6 1.14 2.53 ++ + + * + # peak 325 # SUP 6.13 HB ILE 61 - HN ASP- 74 # SUP 1.03 HG3 PRO 46 - HN PHE 60 # SUP 0.34 HG3 PRO 46 - HN ASP- 74 # SUP 0.29 Upper HA TYR 59 - HN ILE 61 3.61 7 1.34 2.31 + + + + *++ # peak 455 # SUP 6.61 Upper HN ALA 57 - HB2 PHE 60 4.64 7 1.37 2.55 *+ + ++ + + # peak 480 # SUP 3.68 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN LEU 66 - HA LYS+ 67 3.65 6 1.28 1.66 + + ++ +* # peak 716 # SUP 5.68 HN LEU 66 - HA PHE 70 # SUP 3.59 HN LEU 66 - HA THR 68 # SUP 3.13 Upper HN HIS 69 - HZ PHE 70 4.43 10 1.49 2.09 *++ + + + ++++ # peak 1234 # SUP 3.85 Upper HA TYR 59 - HG13 ILE 61 4.90 14 1.51 1.94 +++ +*+++++ ++++ # peak 1588 # SUP 4.75 Upper HB2 ARG+ 52 - HA PHE 60 3.49 7 1.14 2.55 ++ +* + ++ # peak 471 # SUP 1.68 HA LEU 50 - HN ALA 57 # SUP 2.92 HA2 GLY 47 - HN ALA 57 # SUP 1.81 HN ALA 57 - HA GLN 81 # SUP 1.59 Angle PHI PHE 41 238.00 286.00 12 11.18 30.90 ++ +++*+ ++ + + + Angle PSI PHE 41 114.00 136.00 15 9.93 20.79 +++++ * + +++++++ + Angle PHI ASP- 42 231.00 279.00 14 9.39 24.46 ++++++ *+++ ++++ Angle PSI ASP- 42 118.00 152.00 8 6.25 35.14 +++ +*+ ++ Angle PSI PRO 46 122.00 150.00 15 9.34 19.66 +++ + + +++*+++++ + Angle PHI HIS 51 235.00 277.00 11 7.14 23.09 ++* ++ + + ++++ Angle PSI HIS 51 112.00 150.00 15 14.68 49.67 *+ +++++++ +++ + ++ Angle PHI ARG+ 52 206.00 254.00 9 11.62 53.99 + + ++ +++ * + Angle PSI ARG+ 52 129.00 163.00 18 28.60 74.92 +++++++ *++++++++ ++ Angle PHI CYS 53 265.00 307.00 17 18.38 72.69 + + ++ ++++++++*++++ Angle PSI CYS 53 118.00 150.00 14 16.03 52.09 + ++ + ++ ++++*+ + + Angle PHI LEU 54 289.00 309.00 11 11.32 45.58 + +++ + +++ + +* Angle PHI ALA 55 283.00 303.00 14 12.55 40.38 + ++++++ *+++ + ++ Angle PSI ALA 55 318.00 342.00 9 5.31 21.06 +++ *++ + + + Angle PHI ARG+ 58 210.00 254.00 11 8.39 31.86 + + ++ ++ ++* + + Angle PSI ARG+ 58 142.00 170.00 11 17.68 70.00 *+ + + ++++++ + Angle PHI TYR 59 206.00 254.00 18 20.69 52.27 +++++ +++++++*+++++ Angle PSI TYR 59 122.00 168.00 14 12.84 35.55 ++++ + + + *++ ++++ Angle PSI PHE 60 142.00 176.00 20 56.53 98.35 +++++++++++*++++++++ Angle PHI THR 64 280.00 300.00 14 14.67 32.32 ++ +++ + ++ +*++++ Angle PSI THR 64 309.00 329.00 13 8.80 18.72 + ++ ++++*+++ + + Angle PHI ASN 65 287.00 307.00 11 7.91 27.11 ++ + + + +*++++ Angle PSI ASN 65 309.00 335.00 13 16.82 48.22 ++* ++++++ ++++ Angle PHI LEU 66 285.00 305.00 16 11.97 30.07 *+++ +++++ +++ ++++ Angle PSI LEU 66 307.00 327.00 9 6.77 25.60 + + + ++ +*+ + Angle PHI LYS+ 67 285.00 305.00 11 12.38 66.03 +++ + + + + * +++ Angle PHI THR 68 284.00 304.00 10 6.18 18.78 +++++ ++ +* + Angle PSI THR 68 309.00 329.00 17 8.86 26.08 ++++* +++ +++++++++ Angle PHI HIS 69 285.00 305.00 20 19.26 37.96 ++++++++++++++++++*+ Angle PSI HIS 69 311.00 331.00 12 9.76 26.29 +*+ + +++ + ++++ Angle PHI PHE 70 266.00 302.00 8 4.96 22.21 +++ * ++++ Angle PSI PHE 70 329.00 5.00 8 4.84 31.91 + + ++ ++ + * Angle PHI LYS+ 73 291.00 311.00 12 6.36 14.15 + + + +++*++ +++ Angle PSI LYS+ 73 314.00 334.00 13 8.25 31.76 ++ + +* +++++++ + Angle PHI ASP- 74 285.00 305.00 15 16.52 43.97 +++ +*+++++++ ++ + Angle PSI ASP- 74 308.00 328.00 14 8.89 24.75 +++++*+++ +++ + + Angle PSI HIS 75 304.00 324.00 8 5.60 25.13 +++ *+ + + + Angle PHI LYS+ 76 285.00 305.00 8 7.15 27.00 + + +++ + * + Angle PSI LYS+ 76 310.00 330.00 17 15.69 36.73 ++++ + +++++++ +++*+ Angle PHI LYS+ 77 285.00 305.00 9 6.84 26.45 + +*+ + +++ + Angle PSI LYS+ 77 308.00 328.00 16 15.30 34.12 +++ ++ +++++++++ +* Angle PHI ARG+ 78 287.00 307.00 10 8.05 23.81 ++* + + +++++ Angle PSI ARG+ 78 312.00 332.00 19 15.21 32.34 ++++++ ++++*++++++++ Angle PHI LEU 79 285.00 305.00 10 6.43 26.42 + ++ ++* + +++ Angle PSI LEU 79 310.00 330.00 17 10.40 23.05 + ++++++++++++ *+++ Angle PHI LYS+ 80 286.00 306.00 7 4.90 17.30 * +++++ + Angle PSI LYS+ 80 311.00 331.00 6 4.24 20.00 ++ * + + + Angle PHI GLN 81 282.00 302.00 9 5.68 17.94 ++ + ++ ++*+ 7 violated distance constraints. 48 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 4.38 +/- 0.79 A (3.01..6.09 A) Average heavy atom RMSD to mean : 4.86 +/- 0.73 A (3.67..6.45 A)