Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 24.65 51 36.1 0.95 18 20.0 0.44 13 159.4 15.20 2 25.30 52 36.3 0.98 20 19.0 0.35 17 183.2 15.94 3 25.94 47 34.2 1.32 24 18.8 0.53 16 176.4 14.26 4 26.57 52 36.8 1.08 19 17.8 0.34 18 202.2 15.08 5 26.58 57 37.2 1.03 20 18.1 0.38 12 175.2 16.84 6 26.60 54 36.7 0.97 20 18.1 0.42 16 193.8 23.17 7 27.46 58 38.5 1.01 18 18.1 0.35 17 196.4 16.28 8 28.08 47 36.2 1.08 29 22.4 0.40 15 214.7 19.97 9 28.48 48 38.7 1.06 23 18.5 0.40 20 225.1 23.68 10 28.58 48 35.6 1.51 23 19.1 0.43 13 190.6 22.47 11 28.69 53 38.1 1.27 22 22.1 0.63 16 186.4 14.62 12 28.71 51 37.9 1.11 27 21.1 0.44 12 179.6 18.58 13 28.73 56 38.0 1.27 27 19.7 0.42 17 199.2 24.07 14 29.00 56 37.4 1.30 20 19.0 0.40 13 207.4 19.93 15 29.13 53 38.1 1.13 30 21.5 0.43 18 236.3 24.12 16 29.46 51 36.9 1.22 26 19.6 0.40 17 218.8 24.27 17 29.47 44 36.0 1.30 24 20.7 0.36 13 199.6 16.36 18 29.49 52 36.4 1.05 29 22.9 0.44 17 215.6 17.49 19 29.82 46 37.3 1.18 22 20.6 0.59 18 217.0 18.20 20 29.91 57 39.8 0.94 34 23.4 0.58 9 163.2 22.16 Ave 28.03 52 37.1 1.14 24 20.0 0.44 15 197.0 19.13 +/- 1.53 4 1.2 0.15 4 1.7 0.08 3 20.2 3.50 Min 24.65 44 34.2 0.94 18 17.8 0.34 9 159.4 14.26 Max 29.91 58 39.8 1.51 34 23.4 0.63 20 236.3 24.27 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 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 4.16 8 0.40 1.51 + + + * + + + + # peak 24 # SUP 1.20 HN ALA 55 - HB2 LEU 82 # SUP 0.48 Upper HN PHE 60 - HN ASN 65 5.19 18 0.78 1.32 ++*++++++ +++ ++++++ # peak 324 # SUP 3.15 HN HIS 51 - HN PHE 60 # SUP 0.97 Upper HB3 TYR 59 - HN ILE 61 4.42 19 0.75 1.05 +++++++ ++++++++++*+ # peak 461 # SUP 3.43 HN ILE 61 - HB2 HIS 69 # SUP 0.61 Upper QD2 LEU 54 - HN ALA 57 4.61 13 0.36 0.66 ++ +++*++ ++ + + + # peak 476 # SUP 0.98 Upper HB3 LYS+ 67 - HN HIS 69 4.65 19 0.47 0.75 +++++++++*+++++ ++++ # peak 492 # SUP 5.53 Upper HN ASP- 42 - HD2 PRO 43 4.38 15 0.34 0.40 + ++++ * +++++++ + + # peak 501 # SUP 3.63 Upper HN ASP- 42 - QD2 LEU 45 2.79 13 0.44 0.91 ++ +++++*++ ++ + # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.56 20 0.61 0.76 ++++*+++++++++++++++ # peak 519 # SUP 4.35 HN HIS 75 - HB3 LYS+ 77 # SUP 3.66 Upper HB2 SER 72 - HN HIS 75 4.71 8 0.30 0.62 + * +++++ + # peak 526 # SUP 3.56 Upper HN HIS 75 - HG2 LYS+ 77 4.79 10 0.29 0.65 * +++ +++ + + + # peak 530 # SUP 1.97 HG3 LYS+ 67 - HN HIS 75 # SUP 0.45 HN HIS 75 - HB2 LEU 79 # SUP 0.24 HN HIS 75 - HG2 ARG+ 78 # SUP 0.85 HN HIS 75 - HG2 LYS+ 80 # SUP 0.12 Upper HG LEU 79 - HN LYS+ 80 4.37 6 0.24 0.72 + + + + * + # peak 550 # SUP 6.61 Upper HG3 ARG+ 78 - HN LEU 79 4.11 11 0.30 0.70 ++++ ++ +++ + * # peak 582 # SUP 5.52 Upper HN LEU 79 - HG LEU 79 3.68 15 0.45 0.70 +*+ +++++++ ++ + ++ # peak 585 # SUP 7.69 Upper HN LEU 79 - QD1 LEU 79 2.68 9 0.28 0.74 ++ ++ ++ * + + # peak 586 # SUP 7.20 Upper HN LEU 50 - HG LEU 50 3.73 8 0.16 0.40 ++ + +* ++ + # peak 592 # SUP 7.63 Upper HB2 CYS 56 - HN ARG+ 58 4.39 13 0.51 0.99 ++ ++++*+ ++ + + + # peak 656 # SUP 4.11 HN ARG+ 58 - HB2 PHE 60 # SUP 3.74 Upper HN GLY 48 - HA1 GLY 49 4.26 8 0.25 0.79 + + * ++ + ++ # peak 694 # SUP 3.59 Upper HN GLY 47 - HA1 GLY 49 5.08 6 0.26 0.79 + ++ + * + # peak 707 # SUP 1.83 HN GLY 47 - HA ILE 61 # SUP 0.35 Upper HN LEU 66 - HA LYS+ 67 3.96 18 0.48 0.62 +++++++++ *+++++ +++ # peak 716 # SUP 6.54 HN LEU 66 - HA THR 68 # SUP 1.97 HB3 SER 63 - HN LEU 66 # SUP 0.19 Upper HN LEU 66 - HG2 LYS+ 67 4.82 15 0.38 0.55 +++ ++*++ + ++++ ++ # peak 725 # SUP 4.78 Upper HN ARG+ 52 - HN CYS 53 3.97 20 0.47 0.57 ++++++++++++++++++*+ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HG3 ARG+ 52 4.38 9 0.23 0.52 + ++ ++ ++ + * # peak 743 # SUP 5.38 Upper HN CYS 53 - QB ALA 55 4.10 14 0.45 0.99 +++ +++++ ++ ++ +* # peak 755 # SUP 2.35 HN CYS 53 - HG2 ARG+ 78 # SUP 2.14 Upper HN CYS 53 - QE PHE 60 4.26 15 0.80 1.27 ++ ++++++ *++ ++ + + # peak 758 # SUP 0.83 Upper HN LEU 45 - HG LEU 45 4.11 7 0.15 0.56 + + * ++ ++ # peak 785 # SUP 6.05 Upper HN GLY 49 - HB3 LEU 50 4.59 10 0.37 1.08 *+ ++++ ++ + + # peak 865 # SUP 4.50 Upper QD2 LEU 45 - HN GLY 49 2.80 11 0.37 0.96 ++ + ++++ + +*+ # peak 868 # SUP 2.57 Upper HA PRO 46 - HN GLY 49 4.99 15 0.44 0.83 ++ ++++ + +*++ + +++ # peak 871 # SUP 2.07 Upper HA GLU- 40 - HN PHE 41 3.12 7 0.18 0.49 ++ + + + +* # peak 931 # SUP 3.23 Upper HN PHE 41 - HG3 ARG+ 78 4.22 12 0.42 1.06 +++ ++ *+ ++++ + # peak 934 # SUP 2.80 Upper HN PHE 41 - HB3 GLN 81 4.71 12 0.32 0.82 +++ +++ + ++ + +* # peak 936 # SUP 1.27 Upper QD PHE 60 - HN ILE 61 4.58 13 0.28 0.41 ++ ++++ + ++ + ++* # peak 994 # SUP 8.50 Upper HE ARG+ 58 - HB2 PHE 60 4.28 12 0.34 0.55 ++ + +++ +* ++ ++ # peak 1172 # SUP 0.82 HB3 CYS 53 - HE ARG+ 58 # SUP 0.22 Upper HN GLU- 40 - HN LEU 79 4.81 11 0.33 0.57 + + *+++ ++ + ++ # peak 1292 # SUP 0.94 Upper HN ASN 65 - HB3 LYS+ 67 5.30 14 0.47 0.81 ++++*++++ + + + ++ # peak 1512 # SUP 1.27 Upper HA LEU 50 - QD2 LEU 50 3.20 6 0.19 0.78 * ++ + + + # peak 319 # SUP 5.98 Upper HB3 SER 72 - HB3 LYS+ 73 3.08 19 0.47 0.78 +++++++++*++++++ +++ # peak 638 # SUP 2.41 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.27 HA SER 72 - HB3 LYS+ 73 # SUP 3.17 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.54 HA SER 72 - HB3 LYS+ 76 # SUP 0.51 Upper HA LYS+ 67 - HD3 LYS+ 67 3.91 8 0.18 0.45 + +* + ++ + + # peak 714 # SUP 5.17 Upper HA GLU- 40 - HD3 LYS+ 80 4.00 6 0.19 0.51 + + + + *+ # peak 727 # SUP 1.50 Upper HG LEU 45 - HB2 TYR 59 4.84 7 0.23 0.70 ++ +++* + # peak 822 # SUP 1.38 HG LEU 45 - HB2 PHE 60 # SUP 0.34 HG LEU 45 - HD2 ARG+ 52 # SUP 0.02 HG LEU 45 - HD2 ARG+ 58 # SUP 0.61 Upper QD2 LEU 66 - HB3 LYS+ 67 4.39 10 0.27 0.95 ++ *+ + ++ +++ # peak 1167 # SUP 4.52 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.15 7 0.38 1.30 + ++ ++ *+ # peak 1201 # SUP 1.99 HB2 ARG+ 52 - QB ALA 55 # SUP 2.36 Upper HG LEU 45 - HB3 LEU 50 3.16 11 0.34 1.08 ++ + +++++ ++ * # peak 1256 # SUP 5.36 Upper HG LEU 45 - QD2 LEU 50 3.75 6 0.25 1.02 + ++ + + * # peak 1260 # SUP 3.75 Upper HA LEU 50 - QD1 LEU 50 3.58 6 0.20 0.47 + + *+ + + # peak 1266 # SUP 6.25 Upper HA LEU 79 - HA LYS+ 80 3.65 18 0.84 1.02 ++++++++++++ ++ *+++ # peak 1405 # SUP 5.22 HA LEU 79 - HA GLN 81 # SUP 2.18 HA LEU 54 - HA LEU 79 # SUP 0.44 Upper HB3 LYS+ 67 - HB3 PHE 70 4.55 15 0.46 0.92 ++++ ++++ +*+ + +++ # peak 1507 # SUP 2.21 Upper HN HIS 69 - HA PHE 70 4.52 16 0.33 0.40 ++ + +++* +++++++++ # peak 1514 # SUP 4.22 Upper HA PHE 60 - HB ILE 61 4.71 20 0.79 0.92 +++*++++++++++++++++ # peak 1577 # SUP 4.12 HA TYR 59 - HB ILE 61 # SUP 1.48 Upper HA GLU- 40 - HB3 PHE 41 4.29 9 0.24 0.50 + + + *+ ++ + + # peak 1612 # SUP 2.82 HB2 PHE 41 - HA PRO 43 # SUP 0.88 HA GLU- 40 - HB2 PHE 41 # SUP 3.38 HB3 PHE 41 - HA PRO 43 # SUP 0.78 Upper HB2 PHE 41 - HN LEU 50 3.94 16 0.42 0.91 ++ +*+++++++ ++++ + # peak 1616 # SUP 3.11 HB3 PHE 41 - HN LEU 50 # SUP 3.49 Upper HN GLU- 40 - HB3 PHE 41 4.38 16 0.43 0.85 +++ ++*++ +++ ++ +++ # peak 1618 # SUP 1.67 HN GLU- 40 - HB2 PHE 41 # SUP 2.18 Upper HB3 ASP- 42 - HB2 LEU 45 4.95 7 0.27 0.69 ++ * + +++ # peak 1705 # SUP 3.85 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.21 11 0.36 0.70 *+++ ++ + + + ++ # peak 1731 # SUP 3.46 Upper HB2 ARG+ 52 - HB3 TYR 59 4.84 17 0.56 0.97 +++ ++++ +++++++*++ # peak 1768 # SUP 2.41 HG LEU 50 - HB3 TYR 59 # SUP 1.95 HB3 ASP- 44 - HG LEU 50 # SUP 0.35 Upper HD2 ARG+ 58 - HB2 TYR 59 3.12 6 0.25 1.06 + + *+ ++ # peak 1772 # SUP 5.14 HB2 TYR 59 - HB2 PHE 60 # SUP 4.42 Upper HN PHE 60 - HB3 ASN 65 3.79 20 0.61 0.95 ++++++++++*+++++++++ # peak 1787 # SUP 3.11 Upper QD PHE 60 - HB3 ASN 65 3.44 12 0.28 0.69 ++*++ +++ + ++ + # peak 1790 # SUP 3.96 Upper HN ALA 55 - HB2 CYS 56 4.81 10 0.27 0.43 *+ ++ + + + + ++ # peak 1826 # SUP 3.20 Upper HB3 LYS+ 73 - HB2 ASP- 74 4.65 6 0.23 0.58 + *+ + ++ # peak 1834 # SUP 3.89 HB2 ASP- 74 - HB3 LYS+ 77 # SUP 0.77 HB2 ASP- 74 - HB3 LYS+ 76 # SUP 1.16 Upper QD TYR 59 - HG2 ARG+ 78 4.84 9 0.28 1.00 ++ *+ + + + + + # peak 91 # SUP 1.36 QD TYR 59 - HG2 LYS+ 77 # SUP 0.30 Upper HB3 TYR 59 - QE PHE 60 5.09 14 0.40 0.89 ++ + +++++++ *+ ++ # peak 154 # SUP 7.07 QE PHE 60 - HB2 HIS 69 # SUP 1.69 Upper HN LEU 66 - QE PHE 70 4.63 14 0.37 0.79 ++ ++++ ++* +++ + + # peak 166 # SUP 3.00 Upper HB2 PHE 60 - HZ PHE 70 4.88 12 0.34 0.86 ++ ++++ +* + +++ # peak 179 # SUP 1.78 HB3 HIS 69 - HZ PHE 70 # SUP 2.54 HD2 ARG+ 58 - HZ PHE 70 # SUP 0.19 HB2 TYR 59 - HZ PHE 70 # SUP 0.84 Upper HB2 PHE 60 - HZ PHE 70 5.06 17 0.52 1.18 +++++++++ +++ ++ +*+ # peak 180 # SUP 1.78 HB3 CYS 53 - HZ PHE 70 # SUP 0.38 HZ PHE 70 - HB2 ASP- 74 # SUP 0.75 Upper HB3 LYS+ 67 - HZ PHE 70 5.50 18 0.56 1.01 +++++*++++++++++++ # peak 184 # SUP 0.02 HZ PHE 70 - HB3 LYS+ 77 # SUP 0.02 HZ PHE 70 - HB3 LYS+ 76 # SUP 0.02 Upper QE TYR 59 - HG2 ARG+ 78 4.90 11 0.30 0.79 ++ *+++++ + + + # peak 224 # SUP 0.75 QB ALA 57 - QE TYR 59 # SUP 0.14 QE TYR 59 - HG2 LYS+ 77 # SUP 0.22 Angle PHI PHE 41 238.00 286.00 15 12.22 23.68 ++++ + +*+ +++++++ Angle PSI PHE 41 114.00 136.00 11 5.41 10.70 +++ ++ + ++ ++* Angle PHI ASP- 42 231.00 279.00 6 2.81 10.76 + + ++ + * Angle PSI HIS 51 112.00 150.00 16 7.98 12.98 +++++++*+ + + ++ +++ Angle PSI ARG+ 52 129.00 163.00 9 5.43 20.71 ++ + + ++ + +* Angle PHI CYS 53 265.00 307.00 13 10.05 19.97 ++ ++++*+ ++ + + + Angle PHI ARG+ 58 210.00 254.00 12 5.26 11.22 ++ + + ++ ++ ++ +* Angle PSI ARG+ 58 142.00 170.00 8 5.94 24.12 ++ +++ + * + Angle PHI TYR 59 206.00 254.00 12 7.13 24.27 + + ++ + +++ +* ++ Angle PSI TYR 59 122.00 168.00 7 4.53 11.03 ++* ++ + + Angle PSI PHE 60 142.00 176.00 14 10.53 22.16 ++ ++++ + ++ + +++* Angle PHI THR 64 280.00 300.00 13 6.81 18.18 + ++++ + *++ ++++ Angle PSI THR 64 309.00 329.00 15 8.87 18.06 ++++ +++++ ++*+++ Angle PSI ASN 65 309.00 335.00 6 3.48 11.07 +* + + ++ Angle PHI HIS 69 285.00 305.00 20 10.15 16.84 ++++*+++++++++++++++ Angle PHI ASP- 74 285.00 305.00 10 4.99 10.62 ++++++ ++ + * Angle PSI LYS+ 76 310.00 330.00 17 8.54 16.60 +++++++++ ++++++ *+ Angle PSI LYS+ 77 308.00 328.00 17 9.07 21.23 +++++++ + ++++*+ +++ Angle PHI ARG+ 78 287.00 307.00 14 6.44 15.30 + + ++++++ ++++ *+ Angle PSI ARG+ 78 312.00 332.00 12 5.94 12.40 ++ + +++ ++ + + * + 67 violated distance constraints. 20 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.32 +/- 1.61 A (1.30..6.18 A) Average heavy atom RMSD to mean : 2.80 +/- 1.55 A (1.75..6.51 A)