Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.60 26 51.3 1.47 42 28.5 0.65 21 253.1 19.46 2 50.99 30 52.7 1.39 54 35.1 0.75 20 254.2 19.82 3 52.20 27 53.9 1.38 54 36.3 0.78 19 256.9 17.55 4 52.51 25 53.8 1.63 55 34.2 0.64 24 273.2 16.89 5 52.95 26 51.7 1.38 51 37.5 0.77 22 311.6 19.39 6 53.00 26 55.0 1.31 58 38.3 0.76 20 262.2 18.54 7 53.44 26 52.6 1.49 54 35.4 0.57 20 251.2 25.95 8 53.69 30 52.6 1.66 54 36.2 0.56 21 265.4 23.43 9 53.69 27 53.2 1.91 48 34.6 0.74 13 218.4 39.30 10 53.70 32 56.4 1.50 47 31.7 0.50 23 333.9 33.16 11 53.75 32 54.5 1.65 46 33.9 0.65 21 240.8 17.65 12 53.85 32 53.4 1.80 51 35.5 0.62 21 242.7 20.13 13 53.94 31 51.7 1.79 46 33.2 0.71 25 294.5 36.34 14 54.09 31 53.2 1.25 60 38.1 0.91 18 256.0 21.75 15 54.47 29 52.2 1.73 46 37.4 0.65 22 256.3 35.88 16 54.53 32 53.8 1.59 58 38.0 0.76 22 264.5 21.50 17 54.71 27 55.6 1.89 54 36.0 0.65 26 248.5 20.23 18 55.03 33 57.1 1.57 48 38.0 0.65 20 232.9 35.45 19 55.07 31 53.4 1.40 56 38.0 0.57 23 275.7 21.43 20 55.10 35 58.9 1.63 41 33.4 0.67 17 207.1 14.20 Ave 53.42 29 53.8 1.57 51 35.5 0.68 21 260.0 23.90 +/- 1.67 3 1.9 0.19 5 2.5 0.09 3 28.3 7.45 Min 47.60 25 51.3 1.25 41 28.5 0.50 13 207.1 14.20 Max 55.10 35 58.9 1.91 60 38.3 0.91 26 333.9 39.30 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 - QE PHE 60 4.82 9 0.54 0.68 +++ + + +* ++ # peak 319 # SUP 5.16 Upper HG3 ARG+ 71 - HN LYS+ 73 4.50 12 0.59 1.18 + ++*+ + ++ ++ ++ # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.16 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.22 HB3 LEU 66 - HN LYS+ 73 # SUP 0.02 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.08 Upper HN HIS 51 - HB3 TYR 59 4.98 7 0.42 0.91 ++ + + + +* # peak 439 # SUP 1.26 Upper HB3 TYR 59 - HN ILE 61 4.51 19 0.81 0.96 ++++++++++*+++++++ + # peak 461 # SUP 3.47 HN ILE 61 - HB2 HIS 69 # SUP 0.51 Upper HD3 LYS+ 77 - HN LEU 82 3.61 6 0.51 0.75 + + + + *+ # peak 532 # SUP 0.86 HN LEU 82 - HB3 GLU- 85 # SUP 0.85 Upper HG2 LYS+ 77 - HN LEU 79 3.70 6 0.47 0.99 + ++ +* + # peak 578 # SUP 2.35 QB ALA 57 - HN LEU 79 # SUP 0.40 Upper HN CYS 53 - HB2 LEU 79 4.18 6 0.51 0.93 + + + * ++ # peak 755 # SUP 4.36 HN CYS 53 - QB ALA 55 # SUP 1.41 HN CYS 53 - HG2 ARG+ 78 # SUP 0.50 Upper HG LEU 54 - HN ALA 55 4.58 7 0.32 1.02 + +++ + *+ # peak 799 # SUP 6.06 Upper HN TYR 59 - HB3 LEU 79 4.42 19 1.30 1.91 +++ ++++*+++++++++++ # peak 817 # SUP 3.84 Upper HN TYR 59 - HB2 PHE 60 4.74 20 1.26 1.51 +++*++++++++++++++++ # peak 821 # SUP 5.54 Upper HA PRO 46 - HN GLY 49 5.09 9 0.49 0.99 + ++ + *+ ++ + # peak 871 # SUP 2.07 Upper HN HIS 69 - HZ PHE 70 4.89 18 0.78 1.05 + +++++*+++++++ ++++ # peak 1234 # SUP 5.22 Upper HN PHE 41 - HB2 ASP- 42 5.31 9 0.54 0.88 * ++ +++ ++ + # peak 1511 # SUP 3.42 Upper HA LEU 54 - HG3 ARG+ 78 2.85 12 0.70 1.14 + ++ +++*+ ++ ++ # peak 238 # SUP 3.96 HA GLN 81 - HB3 GLU- 90 # SUP 0.02 Upper HG LEU 45 - HA LEU 50 3.77 9 0.58 1.17 + ++ + +*+ + + # peak 316 # SUP 2.25 HA ALA 55 - HB3 ARG+ 58 # SUP 0.52 Upper HA CYS 56 - HD3 ARG+ 58 5.50 6 0.55 1.49 +* + ++ + # peak 453 # SUP 0.24 HD3 ARG+ 58 - HA GLN 89 # SUP 0.02 HD3 ARG+ 58 - HA VAL 84 # SUP 0.02 Upper HA SER 72 - HB3 LYS+ 73 3.12 14 0.62 0.85 + *++ ++ +++++++ + # peak 638 # SUP 3.16 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.00 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.72 HA PHE 41 - HB2 LYS+ 80 # SUP 0.24 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.51 Upper HG LEU 45 - HB2 TYR 59 4.91 8 0.53 1.09 + + +* + ++ + # peak 822 # SUP 1.36 HG LEU 45 - HD2 ARG+ 52 # SUP 0.28 HG LEU 45 - HB2 PHE 60 # SUP 0.21 HG LEU 45 - HD2 ARG+ 58 # SUP 0.56 Upper HB3 LEU 54 - HB3 LEU 66 2.92 6 0.44 0.78 + +++ * + # peak 1109 # SUP 7.45 HB2 LEU 54 - HB3 LEU 66 # SUP 5.98 Upper HG LEU 54 - HB3 LEU 66 3.29 8 0.35 1.05 * +++ + +++ # peak 1110 # SUP 5.47 Upper HA LEU 54 - HB3 LEU 66 3.25 20 1.01 1.22 +++++++++++*++++++++ # peak 1349 # SUP 5.47 HA LEU 54 - HB2 ARG+ 78 # SUP 2.80 Upper HB3 HIS 69 - HB3 PHE 70 3.96 7 0.50 0.92 * +++ ++ + # peak 1506 # SUP 6.39 HE3 LYS+ 67 - HB3 PHE 70 # SUP 1.22 HB3 PHE 70 - HE3 LYS+ 76 # SUP 0.11 Upper HA PHE 60 - HB ILE 61 4.78 18 0.68 0.82 +++++++*+ ++++++ +++ # peak 1577 # SUP 6.35 HA TYR 59 - HB ILE 61 # SUP 1.66 Upper HN GLU- 40 - HB2 PHE 41 4.45 6 0.50 0.84 ++ ++ + * # peak 1618 # SUP 2.17 HN GLU- 40 - HB3 PHE 41 # SUP 1.37 Upper HB3 ASP- 42 - HB2 LEU 45 5.02 6 0.39 0.69 + + + * + + # peak 1705 # SUP 4.74 Upper QB ALA 55 - HB3 LEU 66 4.43 14 0.83 1.42 + + +++*+++ + ++++ # peak 1721 # SUP 3.83 Upper HB3 TYR 59 - HB2 PHE 60 3.35 17 0.82 1.10 +++++* +++++++++ ++ # peak 1773 # SUP 7.58 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.38 HB2 CYS 53 - HB3 TYR 59 # SUP 2.05 Upper HA PHE 60 - HB3 ASN 65 3.63 14 0.70 1.10 + +++++++++ +++* # peak 1781 # SUP 2.33 HA TYR 59 - HB3 ASN 65 # SUP 2.06 Upper HN PHE 60 - HB3 ASN 65 3.84 18 0.86 1.19 ++++++++++++++ ++ +* # peak 1787 # SUP 3.53 Upper HA HIS 51 - HG LEU 66 3.97 7 0.38 1.01 * ++ + ++ + # peak 1897 # SUP 2.17 Upper HG LEU 66 - QD PHE 70 4.03 16 0.67 0.94 ++ +* + ++++++++ +++ # peak 1902 # SUP 3.13 HG LEU 66 - HN HIS 69 # SUP 6.18 Upper QD1 LEU 66 - HZ PHE 70 4.51 11 0.55 1.13 ++++++++ * + + # peak 1905 # SUP 4.83 Upper QD1 LEU 66 - HN HIS 69 4.08 8 0.60 1.03 ++ +*+ + + + # peak 1910 # SUP 7.39 Upper HA SER 63 - HB3 LEU 66 3.85 6 0.39 0.81 + +++ + * # peak 1965 # SUP 4.60 HA SER 63 - HB3 LYS+ 67 # SUP 2.29 Upper HD3 ARG+ 52 - QD2 LEU 54 4.19 7 0.39 0.90 ++++ + + * # peak 2127 # SUP 2.26 HB2 LEU 45 - HD3 ARG+ 52 # SUP 0.28 Upper HA LYS+ 73 - HN LYS+ 77 3.91 15 0.75 1.13 ++ ++* ++++ + + ++++ # peak 2183 # SUP 5.53 Upper HN TYR 59 - QD1 LEU 79 4.94 6 0.29 0.93 + + + +* + # peak 2202 # SUP 1.86 HE1 HIS 75 - QD1 LEU 79 # SUP 0.94 Upper HE1 HIS 69 - QD2 LEU 79 5.39 20 1.21 1.66 +++++++*++++++++++++ # peak 45 # SUP 1.34 Upper HB3 ASP- 74 - HE1 HIS 75 4.60 12 0.75 1.57 ++ +++ + +++*++ # peak 52 # SUP 1.89 HB3 HIS 69 - HE1 HIS 75 # SUP 0.75 HD2 ARG+ 58 - HE1 HIS 75 # SUP 0.02 HB2 CYS 53 - HE1 HIS 75 # SUP 0.02 HB2 PHE 60 - HE1 HIS 75 # SUP 0.02 Upper HB3 CYS 53 - QD PHE 70 5.25 9 0.48 0.76 +* +++ ++ ++ # peak 136 # SUP 2.52 HB2 PHE 60 - QD PHE 70 # SUP 1.50 HB2 ASN 65 - QD PHE 70 # SUP 0.56 QD PHE 70 - HB2 ASP- 74 # SUP 0.14 Upper QE PHE 60 - HN LEU 66 4.65 9 0.41 0.98 +++++ + +* + # peak 148 # SUP 2.96 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper HA LYS+ 67 - QE PHE 70 3.64 19 1.27 1.89 ++++ +++++++++++*+++ # peak 170 # SUP 7.06 Upper HB2 PHE 60 - QE PHE 70 4.07 16 0.79 1.23 ++++ +* + ++++++ +++ # peak 171 # SUP 1.40 HB3 PHE 60 - QE PHE 70 # SUP 0.67 Upper HA PHE 70 - HZ PHE 70 5.50 7 0.54 0.69 + ++++ * + # peak 178 # SUP 4.89 HA LYS+ 67 - HZ PHE 70 # SUP 5.57 HA THR 68 - HZ PHE 70 # SUP 4.02 Angle PHI PHE 41 238.00 286.00 14 6.67 13.17 ++ +++ ++++ + +++* Angle PSI CYS 53 118.00 150.00 8 5.19 23.19 + + +++* ++ Angle PSI LEU 54 313.00 343.00 13 9.31 20.13 ++++++ +*++++ + Angle PHI ALA 55 283.00 303.00 18 10.76 25.95 +++++*+++ +++++++++ Angle PSI ALA 55 318.00 342.00 20 13.00 21.75 +++++++++++++*++++++ Angle PSI ARG+ 58 142.00 170.00 12 11.86 39.30 + + +* ++ +++ +++ Angle PHI TYR 59 206.00 254.00 7 7.36 36.34 ++ + + * + + Angle PSI PHE 60 142.00 176.00 19 10.82 17.16 +++++++ ++++++++++*+ Angle PHI THR 64 280.00 300.00 9 4.54 11.17 ++++ * + + ++ Angle PSI THR 64 309.00 329.00 19 13.06 19.39 ++++*+++ +++++++++++ Angle PHI ASN 65 287.00 307.00 14 7.42 15.09 ++++* +++++ + +++ Angle PSI ASN 65 309.00 335.00 10 5.40 14.20 +++++++ + + * Angle PHI LEU 66 285.00 305.00 11 6.10 23.43 +++++++* + + + Angle PSI LEU 66 307.00 327.00 9 3.98 10.61 *++++ + ++ + Angle PHI LYS+ 67 285.00 305.00 11 5.94 10.20 + +++ +++* + ++ Angle PHI THR 68 284.00 304.00 12 5.27 11.12 ++ ++++++* + ++ Angle PSI THR 68 309.00 329.00 13 7.63 14.88 *+++++++ + + ++ + Angle PHI HIS 69 285.00 305.00 20 10.12 13.60 +*++++++++++++++++++ Angle PHI PHE 70 266.00 302.00 20 17.55 21.50 +++++++++++++++*++++ Angle PSI PHE 70 329.00 5.00 20 10.44 15.54 ++++*+++++++++++++++ Angle PHI HIS 75 286.00 306.00 8 4.61 8.80 + + ++++ +* Angle PSI HIS 75 304.00 324.00 7 4.32 14.99 + ++ * +++ Angle PHI LYS+ 76 285.00 305.00 10 6.73 16.33 + * + ++++ + ++ Angle PSI LYS+ 77 308.00 328.00 9 5.25 14.15 ++++ + + ++ * Angle PHI ARG+ 78 287.00 307.00 8 3.37 10.73 ++ + * +++ + Angle PHI LEU 79 285.00 305.00 7 3.50 13.26 ++ + * + + + Angle PSI LEU 79 310.00 330.00 7 3.49 10.94 ++ + + +* + Angle PHI GLN 81 282.00 302.00 7 3.84 13.30 ++ * ++ + + Angle PSI GLN 81 312.00 338.00 7 3.50 10.39 + + + + +*+ Angle PSI LEU 82 319.00 341.00 9 4.88 11.06 ++ * + + + ++ + 44 violated distance constraints. 30 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.67 +/- 0.11 A (0.47..0.89 A) Average heavy atom RMSD to mean : 1.23 +/- 0.15 A (1.01..1.48 A)