Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 37.62 19 37.6 1.34 33 25.5 0.48 21 296.5 40.32 2 39.67 23 45.0 1.30 25 19.4 0.52 19 260.1 49.15 3 41.08 26 43.0 1.62 27 21.2 0.58 22 320.7 47.68 4 41.68 24 42.8 1.35 33 24.8 0.53 19 280.0 45.22 5 41.76 23 43.4 1.43 27 22.0 0.44 15 265.5 56.76 6 42.02 25 42.6 1.26 29 23.2 0.74 16 242.5 43.50 7 42.63 21 42.5 1.49 25 22.4 0.54 22 327.0 47.97 8 42.65 24 44.7 1.55 33 25.0 0.63 13 204.7 34.69 9 43.34 22 46.1 1.48 36 27.2 0.54 15 221.0 36.51 10 43.41 24 42.4 1.38 36 25.2 0.68 16 264.6 37.66 11 43.60 22 43.7 1.40 26 23.2 0.54 15 284.1 38.19 12 44.35 26 43.8 1.61 38 29.3 0.62 14 230.8 35.94 13 44.36 21 45.4 1.56 34 26.2 0.65 20 277.6 38.09 14 44.45 24 44.9 1.22 31 27.5 0.54 17 271.4 45.78 15 44.83 24 44.8 1.27 33 25.9 0.53 15 298.6 52.51 16 45.78 19 43.3 1.63 42 24.8 0.79 22 312.6 36.94 17 45.84 23 46.9 1.25 45 30.6 0.59 12 224.7 41.04 18 45.84 21 48.7 1.95 39 28.2 0.59 17 240.3 27.66 19 45.88 25 46.5 1.42 32 25.9 0.59 18 295.7 47.33 20 46.19 27 47.5 1.32 31 23.8 0.53 20 301.0 40.75 Ave 43.35 23 44.3 1.44 33 25.1 0.58 17 271.0 42.19 +/- 2.21 2 2.3 0.17 5 2.7 0.08 3 34.0 6.74 Min 37.62 19 37.6 1.22 25 19.4 0.44 12 204.7 27.66 Max 46.19 27 48.7 1.95 45 30.6 0.79 22 327.0 56.76 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 HN PHE 60 - HB ILE 61 4.50 7 0.49 1.18 + ++ * ++ + # peak 325 # SUP 5.70 HG3 PRO 46 - HN PHE 60 # SUP 0.88 Upper HB2 ARG+ 52 - HN LEU 54 4.90 6 0.42 0.96 +++*+ + # peak 400 # SUP 3.04 HN LEU 54 - HG2 LYS+ 67 # SUP 1.04 Upper HG3 ARG+ 71 - HN LYS+ 73 4.66 14 0.65 0.87 + + +++ + ++++*+++ # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.27 Upper HA TYR 59 - HN ILE 61 4.13 20 1.29 1.95 +++++++++++++++++*++ # peak 455 # SUP 5.31 Upper HG3 ARG+ 78 - HN LYS+ 80 4.01 10 0.64 1.27 + + +++ + + +* + # peak 551 # SUP 2.94 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.74 Upper HG2 LYS+ 77 - HN LEU 79 3.83 18 0.96 1.63 ++++++++++++ ++* +++ # peak 578 # SUP 2.49 Upper HN ARG+ 52 - HA TYR 59 4.85 9 0.49 1.16 * ++ + ++++ + # peak 746 # SUP 0.96 HN ARG+ 52 - HA PHE 60 # SUP 2.44 Upper HN TYR 59 - HB2 PHE 60 4.91 11 0.65 1.09 ++ ++ + + +* +++ # peak 821 # SUP 7.03 Upper HN HIS 69 - HZ PHE 70 5.07 7 0.52 0.94 + + + * +++ # peak 1234 # SUP 4.51 Upper HA GLU- 40 - HG3 ARG+ 78 3.25 6 0.48 1.22 +* + ++ + # peak 277 # SUP 3.53 Upper QD2 LEU 54 - HB3 LEU 66 3.47 6 0.39 0.90 + + + +* + # peak 523 # SUP 5.66 Upper HB2 PHE 60 - HB3 ASN 65 2.40 10 0.56 1.16 ++++ + + + * ++ # peak 553 # SUP 4.30 Upper HB3 SER 72 - HB3 LYS+ 73 3.14 12 0.64 0.92 + * ++ ++++++++ # peak 638 # SUP 2.06 HA SER 72 - HB3 LYS+ 73 # SUP 3.28 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.97 Upper HG LEU 54 - HB3 LEU 66 3.31 8 0.47 0.94 + ++ *++ + + # peak 1110 # SUP 5.66 Upper HB2 ARG+ 52 - HB2 LEU 79 3.21 14 0.88 1.62 + *+ +++ + ++ +++ ++ # peak 1201 # SUP 2.13 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 2.14 HB2 ARG+ 52 - QB ALA 55 # SUP 2.23 Upper HA LEU 54 - HB3 LEU 66 3.27 7 0.39 1.03 + ++ * ++ + # peak 1349 # SUP 7.12 Upper HA LEU 79 - HA LYS+ 80 3.72 16 0.76 0.96 +++++ ++++++++ *++ # peak 1405 # SUP 5.17 HA LEU 79 - HA GLN 81 # SUP 2.08 HA LEU 50 - HA LEU 79 # SUP 0.75 Upper HA PHE 70 - QE PHE 70 3.57 20 1.11 1.47 ++++++++++++*+++++++ # peak 1512 # SUP 5.78 Upper HG12 ILE 61 - HA ASP- 62 4.89 8 0.39 0.92 ++ +* + + ++ # peak 1583 # SUP 3.83 Upper HB2 LEU 66 - HA LYS+ 67 4.48 7 0.34 0.91 ++* + + + + # peak 1646 # SUP 7.67 HB3 SER 63 - HB2 LEU 66 # SUP 0.74 Upper QB ALA 55 - HB3 LEU 66 4.45 17 0.90 1.37 +++++++++++ +++ +*+ # peak 1721 # SUP 3.77 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.44 HB3 LEU 66 - HB2 LEU 79 # SUP 0.21 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.45 12 0.80 1.47 ++ + +*++ ++ +++ # peak 1730 # SUP 2.46 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.51 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.34 Upper QD2 LEU 54 - HD2 ARG+ 78 4.76 7 0.42 1.09 + ++++ + * # peak 1733 # SUP 2.33 HB2 LEU 45 - HD2 ARG+ 78 # SUP 0.67 HG LEU 66 - HD2 ARG+ 78 # SUP 0.31 Upper QD2 LEU 54 - HG3 ARG+ 78 4.64 8 0.59 1.49 ++ ++* + + + # peak 1734 # SUP 1.50 HB2 LEU 45 - HG3 ARG+ 78 # SUP 0.78 HG3 PRO 43 - HB2 LEU 45 # SUP 0.47 HG3 ARG+ 78 - HG LEU 82 # SUP 0.02 Upper HD2 ARG+ 58 - HB3 TYR 59 3.36 14 0.73 1.12 + +++++++*+ + ++ + # peak 1773 # SUP 6.60 HB3 TYR 59 - HB2 PHE 60 # SUP 8.20 HB2 CYS 53 - HB3 TYR 59 # SUP 1.73 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.66 Upper HN PHE 60 - HB3 ASN 65 3.86 15 0.65 0.91 ++++++++ + ++++*+ # peak 1787 # SUP 3.09 Upper QD TYR 59 - HG2 ARG+ 78 5.12 9 0.47 0.88 + + ++ + +* + + # peak 91 # SUP 1.68 QD TYR 59 - HB2 LEU 79 # SUP 1.39 QB ALA 55 - QD TYR 59 # SUP 0.14 QD TYR 59 - HG2 LYS+ 77 # SUP 0.36 Upper HB2 PHE 60 - QE PHE 70 4.38 7 0.44 1.40 + +*++ ++ # peak 171 # SUP 1.42 HB3 PHE 60 - QE PHE 70 # SUP 0.75 Angle PHI PHE 41 238.00 286.00 13 6.73 12.98 + + *++ + + +++++ + Angle PSI ASP- 42 118.00 152.00 10 7.30 17.24 + + +++*+ +++ Angle PHI HIS 51 235.00 277.00 9 4.71 18.91 + + +++ + * + + Angle PSI HIS 51 112.00 150.00 10 5.64 12.13 ++ ++ + ++ * + + Angle PSI ARG+ 52 129.00 163.00 14 8.82 21.89 ++ ++++++* +++ ++ Angle PHI CYS 53 265.00 307.00 11 7.86 27.97 + + ++ + +*++++ Angle PSI LEU 54 313.00 343.00 7 4.23 15.11 * ++ + + ++ Angle PHI ALA 55 283.00 303.00 8 5.99 20.49 * ++ + + +++ Angle PSI ARG+ 58 142.00 170.00 19 23.96 38.69 ++++++++++++ +*+++++ Angle PHI TYR 59 206.00 254.00 9 6.05 21.06 + + +++* +++ Angle PSI TYR 59 122.00 168.00 9 6.63 36.64 + ++ +* + +++ Angle PHI PHE 60 220.00 256.00 10 5.29 14.57 ++ + ++ * + +++ Angle PSI PHE 60 142.00 176.00 20 40.88 56.76 ++++*+++++++++++++++ Angle PSI THR 64 309.00 329.00 16 13.88 28.32 +++*+ + +++++ +++++ Angle PHI ASN 65 287.00 307.00 6 4.35 15.16 *+ + + + + Angle PSI ASN 65 309.00 335.00 10 4.89 13.85 +++ +++* + ++ Angle PHI LEU 66 285.00 305.00 14 8.67 17.91 ++++ +++ + ++ + +*+ Angle PSI THR 68 309.00 329.00 13 6.32 11.97 ++++ + + + ++++ +* Angle PHI LYS+ 73 291.00 311.00 8 3.79 7.28 ++*+ + ++ + Angle PHI HIS 75 286.00 306.00 11 5.04 15.21 +*+++ ++ + + + + Angle PSI HIS 75 304.00 324.00 6 2.80 10.52 + + + + *+ Angle PSI LYS+ 76 310.00 330.00 15 9.26 17.05 ++ ++++ ++ ++++*+ + Angle PHI LYS+ 77 285.00 305.00 12 7.24 14.78 + +++ +++*++ ++ Angle PSI LYS+ 77 308.00 328.00 11 6.60 20.61 +++*+++ ++ + + Angle PHI LEU 79 285.00 305.00 7 4.51 14.21 + + + + + + * Angle PSI LEU 79 310.00 330.00 11 6.11 13.22 ++ ++ * + +++ + + 28 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.82 +/- 0.93 A (1.19..5.59 A) Average heavy atom RMSD to mean : 2.57 +/- 0.88 A (1.99..6.09 A)