Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.13 26 47.3 1.57 44 31.8 0.61 25 364.0 29.54 2 54.47 31 50.4 1.54 39 28.4 0.47 20 302.7 36.50 3 55.88 30 47.2 1.78 54 33.7 0.54 24 316.3 30.12 4 57.90 32 52.2 1.43 49 31.0 0.69 19 244.9 33.14 5 59.35 29 45.3 1.52 44 31.1 0.61 25 435.8 39.64 6 59.37 31 48.5 2.19 45 30.4 0.66 24 359.5 29.48 7 59.81 32 55.3 1.66 59 33.5 0.58 20 259.2 35.76 8 59.85 33 49.9 1.57 51 31.8 0.86 20 271.9 36.94 9 60.15 34 51.5 1.50 52 35.1 0.57 19 250.2 33.50 10 60.60 30 50.6 1.80 55 33.9 0.68 27 362.7 30.13 11 61.69 34 51.9 1.61 47 31.5 0.56 27 351.1 39.15 12 62.33 30 51.1 1.63 52 33.6 0.69 29 452.7 31.60 13 62.86 35 54.7 2.15 46 32.0 0.48 22 305.0 28.81 14 63.59 35 55.5 1.51 39 29.2 0.63 28 399.0 32.44 15 64.66 33 52.5 1.49 58 34.0 0.59 19 265.8 36.83 16 64.92 40 55.0 1.19 70 41.5 0.58 18 295.4 40.88 17 65.18 37 55.4 2.39 63 38.4 0.61 20 284.8 35.13 18 65.94 35 56.8 1.64 62 38.7 0.67 19 264.6 32.39 19 65.97 37 53.9 1.81 64 39.4 0.55 26 313.5 28.18 20 66.21 37 56.4 1.31 45 31.3 0.66 28 457.8 46.41 Ave 61.14 33 52.1 1.66 52 33.5 0.61 23 327.8 34.33 +/- 3.88 3 3.2 0.29 8 3.4 0.08 4 65.7 4.62 Min 52.13 26 45.3 1.19 39 28.4 0.47 18 244.9 28.18 Max 66.21 40 56.8 2.39 70 41.5 0.86 29 457.8 46.41 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB2 ARG+ 52 - HN ALA 55 4.49 16 0.93 1.43 ++*++++++ ++ +++++ # peak 24 # SUP 1.82 HN ALA 55 - HB2 LEU 82 # SUP 0.75 HN ALA 55 - HB3 LEU 79 # SUP 0.23 Upper HN PHE 60 - HB ILE 61 4.61 20 0.98 1.53 ++++++++++++*+++++++ # peak 325 # SUP 6.25 HG3 PRO 46 - HN PHE 60 # SUP 0.69 Upper HA TYR 59 - HN ILE 61 4.23 20 1.36 1.50 +++++++++*++++++++++ # peak 455 # SUP 6.53 Upper QD2 LEU 54 - HN ALA 57 4.98 6 0.36 0.92 + ++ + * + # peak 476 # SUP 0.99 HN ALA 57 - QD2 LEU 82 # SUP 0.27 HN ALA 57 - HG LEU 82 # SUP 0.56 Upper HN ALA 57 - HB2 PHE 60 5.44 8 0.53 1.19 ++ ++ * +++ # peak 480 # SUP 1.35 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper QD1 LEU 66 - HN HIS 69 3.18 15 0.85 1.35 +++++++++* +++++ # peak 494 # SUP 4.37 Upper HN ASP- 42 - QD2 LEU 45 3.01 15 0.69 1.24 +++* +++++ + +++++ # peak 504 # SUP 0.02 HN ASP- 42 - QD1 LEU 79 # SUP 0.02 Upper HG3 ARG+ 78 - HN LYS+ 80 4.10 19 1.18 1.52 +++++++*+++ ++++++++ # peak 551 # SUP 2.97 Upper HG2 LYS+ 77 - HN LEU 79 3.92 18 0.90 1.41 +++++ +++*+ ++++++++ # peak 578 # SUP 2.21 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN HIS 69 - HN SER 72 5.50 7 0.48 0.98 +++ + + + * # peak 632 # SUP 2.00 Upper HN GLY 47 - HA1 GLY 49 5.49 11 0.68 1.27 +++++ ++ + *++ # peak 707 # SUP 1.91 Upper HN ARG+ 52 - HA TYR 59 4.96 10 0.59 1.14 ++ ++ + +*+ + + # peak 746 # SUP 0.85 HN ARG+ 52 - HA PHE 60 # SUP 0.79 Upper HG LEU 50 - HN TYR 59 4.68 20 1.31 2.39 ++++++++++++++++*+++ # peak 817 # SUP 2.03 HN TYR 59 - HD2 LYS+ 77 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 5.02 19 1.15 1.57 *++++++++++++++++++ # peak 821 # SUP 7.24 HB3 HIS 51 - HN TYR 59 # SUP 0.24 Upper QD2 LEU 45 - HN GLY 49 3.02 6 0.35 0.83 + * + +++ # peak 868 # SUP 1.69 Upper HN PHE 41 - HB3 LYS+ 77 4.68 16 0.84 1.51 +++ + ++++++ *+++++ # peak 937 # SUP 1.85 HN PHE 41 - HB3 LYS+ 76 # SUP 0.38 Upper HN HIS 69 - HZ PHE 70 5.18 20 1.06 1.52 ++++*+++++++++++++++ # peak 1234 # SUP 4.19 Upper HA LEU 54 - HG3 ARG+ 78 2.94 14 0.82 1.50 + ++ +++* + ++++++ # peak 238 # SUP 3.36 HG3 ARG+ 78 - HA GLN 81 # SUP 0.43 Upper HG LEU 45 - HA LEU 50 3.82 7 0.37 1.29 + *+ + + ++ # peak 316 # SUP 3.73 HA LEU 50 - HG13 ILE 61 # SUP 0.39 Upper HB3 SER 72 - HB3 LYS+ 73 3.22 7 0.52 0.92 + + *+++ + # peak 638 # SUP 2.15 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.98 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.59 HA SER 72 - HB3 LYS+ 73 # SUP 3.32 Upper QD1 LEU 54 - HG3 ARG+ 71 3.80 6 0.39 0.72 ++ + * + + # peak 877 # SUP 1.29 Upper HA LEU 66 - HB3 LYS+ 67 4.58 20 0.90 1.03 +*++++++++++++++++++ # peak 944 # SUP 5.75 Upper HB2 LEU 54 - HG3 ARG+ 71 3.18 17 0.88 1.28 +++++++*+ ++ ++ ++++ # peak 1112 # SUP 3.63 HB3 LEU 54 - HG3 ARG+ 71 # SUP 2.95 Upper QD2 LEU 66 - HB3 LYS+ 67 4.60 6 0.37 1.63 + + *++ + # peak 1167 # SUP 5.20 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.30 8 0.54 1.14 ++ ++ * + + + # peak 1201 # SUP 2.03 HB2 ARG+ 52 - QB ALA 55 # SUP 2.45 HB2 ARG+ 52 - HB2 LEU 79 # SUP 0.20 Upper HG LEU 45 - HB3 LEU 50 3.31 11 0.78 2.15 + +++ + * ++++ + # peak 1256 # SUP 3.67 HB3 LEU 50 - HG13 ILE 61 # SUP 0.28 Upper HA LEU 79 - HA LYS+ 80 3.82 20 0.80 0.84 ++++++++++++++++++*+ # peak 1405 # SUP 5.21 HA LEU 79 - HA GLN 81 # SUP 2.04 HA LEU 54 - HA LEU 79 # SUP 0.63 Upper HA PHE 70 - QE PHE 70 3.67 19 0.75 0.90 ++++ +++++*+++++++++ # peak 1512 # SUP 5.55 Upper HA PHE 70 - HZ PHE 70 5.27 20 0.77 0.93 ++++++++++*+++++++++ # peak 1516 # SUP 4.87 Upper HA TYR 59 - HG13 ILE 61 5.40 20 1.09 1.32 ++++++++++*+++++++++ # peak 1588 # SUP 3.49 Upper HB2 PHE 41 - QD1 LEU 50 4.65 11 0.59 1.37 ++ ++++* + + ++ # peak 1610 # SUP 2.69 HB3 PHE 41 - QD1 LEU 50 # SUP 1.62 Upper HN GLU- 40 - HB2 PHE 41 4.59 6 0.52 1.11 + ++ +* + # peak 1618 # SUP 2.30 HN GLU- 40 - HB3 PHE 41 # SUP 1.48 Upper HD2 ARG+ 58 - HB2 TYR 59 3.26 6 0.37 1.03 + + + +* + # peak 1772 # SUP 5.67 HB2 TYR 59 - HB2 PHE 60 # SUP 5.69 HB2 TYR 59 - HB3 ASP- 62 # SUP 1.03 Upper HN PHE 60 - HB3 ASN 65 3.97 7 0.51 0.99 + ++* + ++ # peak 1787 # SUP 3.03 Upper HA2 GLY 49 - QD TYR 59 4.75 7 0.47 1.31 +++ + ++ * # peak 86 # SUP 2.21 Upper QD TYR 59 - HG2 ARG+ 78 5.14 15 0.85 1.49 +++ +++ +++*+++ ++ # peak 91 # SUP 2.21 QD TYR 59 - HG2 LYS+ 77 # SUP 1.17 QB ALA 55 - QD TYR 59 # SUP 0.44 QD TYR 59 - HB2 LEU 79 # SUP 0.45 Upper QD PHE 60 - HB3 LYS+ 67 5.50 17 0.94 1.49 ++++++++++ +*+++++ # peak 110 # SUP 0.52 QD PHE 60 - HG3 ARG+ 71 # SUP 0.75 Upper HE1 HIS 69 - QD PHE 70 4.95 7 0.38 1.08 *++++ + + # peak 135 # SUP 2.03 QD PHE 70 - HN LYS+ 77 # SUP 0.40 Upper HB2 PHE 60 - QE PHE 70 4.40 12 0.65 1.13 +++++ +++ + ++* # peak 171 # SUP 1.46 HB3 PHE 60 - QE PHE 70 # SUP 0.75 Angle PHI PHE 41 238.00 286.00 18 12.05 39.64 ++++*+++++++++++ ++ Angle PSI PHE 41 114.00 136.00 15 8.44 19.88 ++++*+++ + + + ++ ++ Angle PSI PRO 46 122.00 150.00 14 10.29 28.81 +++ ++++++ * + +++ Angle PHI HIS 51 235.00 277.00 8 5.15 21.68 ++ + +*++ + Angle PSI HIS 51 112.00 150.00 11 8.95 34.44 +++ *+ +++ ++ + Angle PSI ARG+ 52 129.00 163.00 17 13.56 36.50 +*++++++++++ ++++ + Angle PHI CYS 53 265.00 307.00 7 4.61 15.59 +* + + ++ + Angle PSI CYS 53 118.00 150.00 10 6.03 24.01 + + +++++ + + * Angle PSI LEU 54 313.00 343.00 16 10.14 18.89 ++ ++++ +*+ +++++++ Angle PHI ALA 55 283.00 303.00 10 7.27 21.37 + + ++++ ++ + * Angle PSI ALA 55 318.00 342.00 10 5.12 16.99 ++++ *+ + + ++ Angle PHI ARG+ 58 210.00 254.00 6 2.80 8.13 + ++ ++* Angle PSI ARG+ 58 142.00 170.00 10 5.93 20.00 + + + +*+ + + ++ Angle PHI TYR 59 206.00 254.00 14 12.19 30.13 +++ ++ *+++++ ++ + Angle PSI TYR 59 122.00 168.00 10 7.28 27.43 + ++ +*+++ + + Angle PHI PHE 60 220.00 256.00 8 4.45 12.00 +++* + + ++ Angle PSI PHE 60 142.00 176.00 20 33.37 46.41 +++++++++++++++++++* Angle PHI THR 64 280.00 300.00 15 10.11 21.63 ++++++ + ++++ ++*+ Angle PSI THR 64 309.00 329.00 10 7.53 33.26 ++ +++ + ++ +* Angle PHI ASN 65 287.00 307.00 6 3.95 22.35 + ++ + +* Angle PSI ASN 65 309.00 335.00 9 5.76 23.57 + + + +++ + +* Angle PHI LEU 66 285.00 305.00 6 3.91 18.06 * + + + + + Angle PSI LEU 66 307.00 327.00 13 7.48 15.86 *+++++ ++ +++ + + Angle PHI LYS+ 67 285.00 305.00 8 5.06 13.84 + + +++ * ++ Angle PSI THR 68 309.00 329.00 15 6.41 9.81 ++++++++ ++ +*+ ++ Angle PHI HIS 69 285.00 305.00 20 17.07 28.18 +++++++++*++++++++++ Angle PSI HIS 69 311.00 331.00 14 8.32 17.05 + ++++++ + *+++ ++ Angle PHI LYS+ 73 291.00 311.00 8 5.24 21.93 + + +* ++ ++ Angle PSI ASP- 74 308.00 328.00 7 4.33 16.28 + * + ++ + + Angle PSI HIS 75 304.00 324.00 6 3.93 17.13 + + + + *+ Angle PHI LYS+ 76 285.00 305.00 6 3.47 15.22 + + + +*+ Angle PSI LYS+ 76 310.00 330.00 17 8.72 20.57 +++++++ +*++++++++ Angle PSI LYS+ 77 308.00 328.00 16 12.53 21.45 *+++++++++++++ + + Angle PSI ARG+ 78 312.00 332.00 10 6.52 32.44 + +++ +*++++ Angle PHI LEU 79 285.00 305.00 6 3.37 13.03 + + +*+ + Angle PSI LEU 79 310.00 330.00 18 11.56 18.98 +++++++++++++ +*+ ++ Angle PHI LYS+ 80 286.00 306.00 6 3.88 20.59 + + * + ++ 39 violated distance constraints. 37 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.51 +/- 0.52 A (0.98..3.32 A) Average heavy atom RMSD to mean : 2.16 +/- 0.54 A (1.62..3.95 A)