Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.94 48 16.6 1.10 12 14.0 0.44 10 103.9 13.06 2 12.11 47 17.2 1.08 10 12.4 0.38 12 131.8 12.51 3 12.34 43 15.7 1.11 14 12.0 0.30 13 158.2 15.55 4 12.50 41 16.3 1.10 14 13.4 0.35 10 119.0 13.30 5 12.52 46 16.1 1.11 16 13.1 0.37 9 142.1 19.04 6 12.72 37 16.7 1.09 11 11.8 0.34 8 124.6 15.20 7 12.99 49 17.9 1.11 13 13.7 0.39 10 134.0 14.92 8 13.03 55 19.3 1.11 10 13.5 0.39 12 133.9 12.44 9 13.03 41 16.5 1.11 16 14.6 0.41 14 129.1 12.65 10 13.27 43 16.3 1.11 13 14.7 0.35 12 152.6 18.21 11 13.30 49 17.7 1.08 13 13.1 0.49 8 125.0 17.03 12 13.42 48 17.3 1.09 14 14.1 0.33 11 145.1 15.82 13 13.61 57 18.9 1.06 13 13.7 0.35 14 155.6 15.77 14 13.72 50 17.8 1.08 12 15.3 0.38 11 140.9 14.16 15 13.78 48 17.6 1.10 15 14.5 0.45 10 127.8 12.73 16 13.82 43 17.6 1.10 13 12.8 0.36 10 129.9 15.62 17 13.86 54 19.3 1.09 13 13.1 0.38 8 127.7 15.48 18 13.87 48 17.4 1.11 14 14.5 0.34 13 168.0 15.38 19 13.87 51 18.4 1.07 11 13.3 0.35 12 148.5 13.40 20 13.95 57 20.0 1.10 17 13.9 0.33 13 153.8 12.58 Ave 13.18 48 17.5 1.10 13 13.6 0.37 11 137.6 14.74 +/- 0.63 5 1.2 0.01 2 0.9 0.04 2 15.1 1.88 Min 11.94 37 15.7 1.06 10 11.8 0.30 8 103.9 12.44 Max 13.95 57 20.0 1.11 17 15.3 0.49 14 168.0 19.04 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 SER 83 - HN GLN 89 5.11 6 0.06 0.30 + + ++* + # peak 66 # SUP 1.50 Upper HN GLU- 40 - HB2 LYS+ 80 4.00 6 0.08 0.18 + + ++*+ # peak 272 # SUP 0.02 Upper HG3 PRO 46 - HN PHE 60 4.77 11 0.13 0.29 + +++ + + *+ +++ # peak 325 # SUP 0.97 HN PHE 60 - HB ILE 61 # SUP 4.61 Upper HN LEU 54 - HD2 LYS+ 76 5.19 13 0.22 0.52 + +++ +*++++ ++ + # peak 400 # SUP 0.66 HB2 ARG+ 52 - HN LEU 54 # SUP 2.00 HN LEU 54 - HG2 LYS+ 67 # SUP 0.34 Upper HG3 ARG+ 71 - HN LYS+ 73 4.94 10 0.10 0.23 ++++ *+ ++ ++ # peak 407 # SUP 1.60 HB3 LEU 66 - HN LYS+ 73 # SUP 0.47 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.16 Upper HN HIS 51 - HB2 PHE 60 5.50 9 0.09 0.26 + *++ +++ ++ # peak 441 # SUP 3.11 HB2 PHE 41 - HN HIS 51 # SUP 2.81 HB3 PHE 41 - HN HIS 51 # SUP 2.40 Upper HB3 TYR 59 - HN ILE 61 4.95 20 0.54 0.64 +++++*++++++++++++++ # peak 461 # SUP 3.21 Upper HN HIS 75 - HB3 LYS+ 76 3.98 8 0.09 0.21 + + + + + +*+ # peak 519 # SUP 5.91 HN HIS 75 - HB3 LYS+ 77 # SUP 4.00 Upper HG LEU 79 - HN LYS+ 80 4.89 9 0.11 0.33 + ++ ++++ * + # peak 550 # SUP 7.66 Upper HG3 ARG+ 78 - HN LYS+ 80 4.25 17 0.21 0.55 ++ ++++++*+ +++++ ++ # peak 551 # SUP 3.34 Upper HN LYS+ 67 - QE PHE 70 5.44 10 0.12 0.50 + ++ + ++ + + + * # peak 575 # SUP 2.95 Upper HN LEU 50 - HG LEU 50 4.17 7 0.10 0.33 +++ ++ * + # peak 592 # SUP 6.88 Upper HN ARG+ 71 - HG2 ARG+ 71 4.49 6 0.11 0.52 ++ *+ + + # peak 642 # SUP 5.74 Upper HN LEU 66 - HG2 LYS+ 67 5.39 6 0.06 0.52 +* + + + + # peak 725 # SUP 5.34 HB3 LEU 54 - HN LEU 66 # SUP 2.00 Upper HN CYS 53 - HB2 LEU 79 4.58 19 0.38 0.78 ++++ ++++++++++++++* # peak 755 # SUP 4.75 HN CYS 53 - QB ALA 55 # SUP 1.57 Upper HN CYS 53 - QE PHE 60 4.76 15 0.17 0.43 + +++ +++++ ++ +*+ + # peak 758 # SUP 2.42 Upper HG LEU 54 - HN ALA 55 5.03 8 0.09 0.35 ++ ++ *+ ++ # peak 799 # SUP 6.05 Upper HN ALA 55 - HN ALA 57 5.21 20 0.65 1.08 ++++++++++++++++*+++ # peak 801 # SUP 3.33 Upper HA PRO 46 - HN GLY 49 5.50 6 0.10 0.43 +*+++ + # peak 871 # SUP 2.07 Upper HN GLY 49 - HG LEU 50 5.43 12 0.15 0.59 ++++ +++*++ ++ # peak 872 # SUP 5.43 Upper HA GLU- 40 - HN PHE 41 3.49 8 0.08 0.16 + + ++ +*++ # peak 931 # SUP 3.42 Upper HA LEU 54 - HG3 ARG+ 78 3.30 19 0.52 0.83 +++++*+++++ ++++++++ # peak 238 # SUP 3.33 Upper HG LEU 45 - HA LEU 50 4.37 8 0.13 0.57 ++ ++ + +* + # peak 316 # SUP 2.25 Upper HB2 PHE 60 - HB3 ASN 65 2.65 6 0.07 0.23 + ++ + +* # peak 553 # SUP 7.96 Upper HA SER 72 - HB3 LYS+ 73 3.62 20 0.32 0.56 +++++++++++++++++*++ # peak 638 # SUP 2.85 HB3 SER 72 - HB3 LYS+ 73 # SUP 2.67 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.72 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.71 Upper HA GLN 89 - HB3 GLU- 90 4.05 20 1.10 1.11 ++++*+++++++++++++++ # peak 683 # SUP 1.92 Upper HG LEU 45 - HB2 TYR 59 5.50 11 0.18 0.52 + +++++ + +* ++ # peak 822 # SUP 1.40 Upper HB3 LEU 54 - HB3 LEU 66 3.38 11 0.20 0.51 + ++ + ++++++ * # peak 1109 # SUP 6.04 HB2 LEU 54 - HB3 LEU 66 # SUP 6.01 Upper HG LEU 54 - HB3 LEU 66 3.81 6 0.09 0.43 ++ ++ + * # peak 1110 # SUP 5.45 Upper HG LEU 45 - QD2 LEU 50 4.40 8 0.12 0.36 + + * +++++ # peak 1260 # SUP 3.00 Upper HA LEU 54 - HB3 LEU 66 3.76 20 0.55 0.68 +++++++++++++++*++++ # peak 1349 # SUP 5.61 Upper HA PHE 70 - HG3 ARG+ 71 5.36 6 0.10 0.41 ++ ++ * + # peak 1504 # SUP 4.13 HB3 LEU 66 - HA PHE 70 # SUP 3.06 Upper HB3 HIS 69 - HB3 PHE 70 4.58 14 0.12 0.26 +* ++++ ++ ++ ++++ # peak 1506 # SUP 6.40 Upper HA PHE 70 - QE PHE 70 4.12 20 0.70 0.81 +++++*++++++++++++++ # peak 1512 # SUP 5.83 Upper HG12 ILE 61 - HA ASN 65 5.50 17 0.18 0.52 +++ + +++++++*++ +++ # peak 1584 # SUP 1.58 Upper HB2 PHE 41 - HN LEU 50 4.63 8 0.08 0.23 ++ * + + ++ + # peak 1616 # SUP 2.80 HB3 PHE 41 - HN LEU 50 # SUP 3.24 Upper HN GLU- 40 - HB3 PHE 41 5.15 6 0.09 0.26 * ++ ++ + # peak 1618 # SUP 1.81 HN GLU- 40 - HB2 PHE 41 # SUP 2.32 Upper QB ALA 55 - HB3 LEU 66 5.13 20 0.40 0.63 ++++++++++++++*+++++ # peak 1721 # SUP 4.06 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 6 0.09 0.45 + +*+ ++ # peak 1767 # SUP 2.10 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 11 0.13 0.36 + ++ ++++ *+++ # peak 1768 # SUP 2.49 Upper HB3 TYR 59 - HB2 PHE 60 3.87 20 0.54 0.67 +++++++++++++++*++++ # peak 1773 # SUP 6.17 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.10 Upper HA PHE 60 - HB3 ASN 65 4.20 20 0.43 0.57 +++++++++++++++*++++ # peak 1781 # SUP 2.34 HA TYR 59 - HB3 ASN 65 # SUP 2.03 Upper HN PHE 60 - HB3 ASN 65 4.45 20 0.38 0.55 +++++++++++++++++*++ # peak 1787 # SUP 3.38 Upper HA HIS 51 - HG LEU 66 4.60 15 0.25 0.52 ++ + +++* ++++++++ # peak 1897 # SUP 2.23 Upper HA SER 63 - HB3 LEU 66 4.46 19 0.34 0.52 ++ +++++*+++++++++++ # peak 1965 # SUP 4.63 HA SER 63 - HB3 LYS+ 67 # SUP 2.19 Upper HB THR 68 - HN PHE 70 4.39 20 0.61 0.85 ++*+++++++++++++++++ # peak 2036 # SUP 2.96 Upper HE ARG+ 52 - QD2 LEU 79 5.20 6 0.09 0.38 + + + * + + # peak 2113 # SUP 0.32 Upper HD3 ARG+ 52 - QD2 LEU 54 4.85 10 0.14 0.49 ++ + + + +*+ ++ # peak 2127 # SUP 2.10 Upper QD1 ILE 61 - HA ASP- 62 3.93 9 0.12 0.46 + + ++ +*+ + + # peak 2160 # SUP 5.31 Upper HA LEU 66 - HA HIS 69 5.41 10 0.14 0.39 ++ +++ ++ + + * # peak 2178 # SUP 2.33 Upper HA LYS+ 73 - HN LYS+ 77 4.53 19 0.28 0.48 +++ +++++++*++++++++ # peak 2183 # SUP 3.50 Upper HB2 SER 72 - HE1 HIS 75 5.50 13 0.15 0.40 ++ + + ++++++++ * # peak 49 # SUP 0.71 Upper HA HIS 75 - HE1 HIS 75 5.50 15 0.16 0.40 + +++ + +++++ ++* ++ # peak 50 # SUP 1.10 Upper HD2 ARG+ 58 - QD TYR 59 3.87 17 0.23 0.53 *++ ++++++++ ++++ ++ # peak 88 # SUP 5.64 QD TYR 59 - HB2 PHE 60 # SUP 4.57 HB2 CYS 53 - QD TYR 59 # SUP 1.82 Upper QD TYR 59 - HB2 LEU 79 4.68 20 0.45 0.84 ++++++++++++++++++*+ # peak 91 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 4.18 7 0.09 0.30 + + + + + +* # peak 109 # SUP 5.68 QD PHE 60 - HB2 HIS 69 # SUP 1.45 Upper QE PHE 60 - HN LEU 66 4.57 17 0.46 0.71 ++ + ++++ +++++*++++ # peak 148 # SUP 3.47 Upper QE PHE 60 - HG LEU 66 4.74 18 0.40 0.76 +++++++++*+++ +++++ # peak 157 # SUP 4.13 QE PHE 60 - QD1 ILE 61 # SUP 5.37 Upper HB2 PHE 60 - QE PHE 70 4.00 20 0.66 0.81 ++++++++++++++*+++++ # peak 171 # SUP 0.54 Upper HZ PHE 60 - HB2 HIS 69 5.50 7 0.09 0.21 ++ + + + *+ # peak 188 # SUP 1.15 HB3 TYR 59 - HZ PHE 60 # SUP 4.49 Angle PHI ALA 55 283.00 303.00 20 11.82 17.03 ++++++++++*+++++++++ Angle PSI ALA 55 318.00 342.00 17 7.11 11.03 ++++++++ +++*+++ ++ Angle PSI ARG+ 58 142.00 170.00 9 3.76 10.91 +++ +++ + +* Angle PHI TYR 59 206.00 254.00 8 4.49 13.20 ++ +++ + *+ Angle PSI PHE 60 142.00 176.00 6 4.45 8.38 ++ + + + * Angle PSI LYS+ 67 317.00 337.00 10 4.38 9.28 ++ *++ ++ + + + Angle PHI THR 68 284.00 304.00 20 10.95 19.04 ++++*+++++++++++++++ Angle PHI HIS 69 285.00 305.00 9 4.17 10.34 ++ + +++ ++ * Angle PSI PHE 70 329.00 5.00 19 12.25 15.77 ++++ +++++++*+++++++ Angle PSI HIS 75 304.00 324.00 13 5.93 15.38 + +++ ++ + +++*++ Angle PHI LYS+ 76 285.00 305.00 8 4.99 9.10 + * ++ ++ ++ Angle PSI GLN 89 305.00 355.00 20 8.38 9.79 ++++++++++++++++++*+ Angle PHI GLU- 90 283.00 303.00 20 6.41 9.14 ++++++++++++*+++++++ 60 violated distance constraints. 13 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.66 +/- 0.11 A (0.43..0.84 A) Average heavy atom RMSD to mean : 1.25 +/- 0.08 A (1.11..1.42 A)