Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.85 67 20.1 0.74 13 13.0 0.39 10 127.6 15.97 2 11.97 68 19.7 0.61 14 15.0 0.42 8 114.2 13.16 3 12.45 69 20.2 0.65 10 12.2 0.48 11 156.4 20.81 4 12.54 55 17.7 0.73 11 14.2 0.53 12 152.0 21.89 5 12.71 71 21.6 0.84 7 11.0 0.47 9 131.4 20.65 6 12.71 67 21.2 0.69 10 13.8 0.48 9 108.9 12.01 7 12.87 64 20.5 0.64 13 14.0 0.48 10 139.4 21.43 8 13.04 53 16.8 0.72 11 15.1 0.57 10 151.9 23.17 9 13.22 65 20.9 0.71 15 14.2 0.39 11 144.0 17.87 10 13.24 66 20.9 0.80 8 12.2 0.45 12 157.1 20.62 11 13.29 62 20.6 0.91 13 13.7 0.44 13 133.2 18.73 12 13.33 56 18.5 0.75 12 15.8 0.49 12 143.9 21.97 13 13.36 63 20.3 0.70 11 12.3 0.53 11 157.2 23.97 14 13.40 61 19.3 0.73 10 14.0 0.45 14 160.2 20.16 15 13.42 70 21.1 0.74 17 15.3 0.31 12 140.9 15.80 16 13.58 61 20.1 0.69 11 13.5 0.48 10 144.8 23.50 17 13.60 67 21.6 0.76 15 14.0 0.44 11 134.7 14.84 18 13.68 66 21.4 0.60 15 15.9 0.46 8 110.2 12.56 19 13.68 59 18.2 0.73 13 15.5 0.56 15 167.5 20.92 20 13.69 57 19.5 0.72 8 13.9 0.48 13 163.1 22.32 Ave 13.08 63 20.0 0.72 12 13.9 0.46 11 141.9 19.12 +/- 0.54 5 1.3 0.07 3 1.3 0.06 2 16.8 3.69 Min 11.85 53 16.8 0.60 7 11.0 0.31 8 108.9 12.01 Max 13.69 71 21.6 0.91 17 15.9 0.57 15 167.5 23.97 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 HN PHE 70 - QE PHE 70 4.59 13 0.14 0.26 +++ ++ +++ +++*+ # peak 243 # SUP 4.75 Upper HN PHE 60 - HN ASN 65 5.50 11 0.20 0.58 +++ + + +++ + +* # peak 324 # SUP 2.54 Upper HG3 ARG+ 71 - HN LYS+ 73 4.75 8 0.08 0.26 + ++ + ++*+ # peak 407 # SUP 2.09 Upper HN ASN 65 - QG2 THR 68 4.38 12 0.23 0.51 +++ +++++ + * ++ # peak 421 # SUP 2.13 Upper HN ASP- 62 - HN ASN 65 4.95 13 0.28 0.73 +++ + * +++++ +++ # peak 422 # SUP 2.95 Upper HB3 TYR 59 - HN ILE 61 4.76 20 0.58 0.74 *+++++++++++++++++++ # peak 461 # SUP 3.74 Upper HN ILE 61 - QD1 ILE 61 4.65 15 0.18 0.31 + +++ ++ +*+++ ++ ++ # peak 462 # SUP 6.34 Upper HB2 CYS 53 - HN ALA 57 5.06 12 0.12 0.32 + + +++ + ++ * + ++ # peak 477 # SUP 2.54 Upper HB THR 68 - HN HIS 69 4.00 11 0.12 0.21 +++ +++ + + * ++ # peak 486 # SUP 4.33 Upper HB3 LYS+ 67 - HN HIS 69 5.00 20 0.39 0.52 ++++++++++++*+++++++ # peak 492 # SUP 5.91 Upper HN HIS 75 - HB3 LYS+ 76 3.83 20 0.35 0.49 +++++++++*++++++++++ # peak 519 # SUP 4.29 HN HIS 75 - HB3 LYS+ 77 # SUP 4.57 Upper HB2 SER 72 - HN HIS 75 5.07 14 0.12 0.23 + +++++ +*+ +++ ++ # peak 526 # SUP 3.59 Upper HG LEU 79 - HN LYS+ 80 4.71 10 0.15 0.47 * ++ + + ++ ++ + # peak 550 # SUP 6.59 Upper HN LEU 79 - HG LEU 79 3.96 8 0.10 0.31 ++* ++++ + # peak 585 # SUP 7.81 Upper HN LEU 79 - QD1 LEU 79 2.89 6 0.05 0.17 + * ++++ # peak 586 # SUP 7.31 Upper HN LEU 50 - HB3 ARG+ 52 5.24 10 0.25 0.76 + +++ + ++ *++ # peak 602 # SUP 0.57 Upper HN LEU 50 - HE ARG+ 52 5.42 7 0.12 0.45 + ++ + + * + # peak 604 # SUP 0.57 Upper HN SER 72 - HA HIS 75 5.40 10 0.11 0.26 + +++ +* +++ + # peak 634 # SUP 2.40 Upper HN ARG+ 71 - HD3 ARG+ 71 4.93 19 0.27 0.52 +++*+++++++++++++++ # peak 647 # SUP 4.99 Upper HN ARG+ 58 - HG3 ARG+ 58 4.14 9 0.11 0.37 + + + + + * ++ + # peak 651 # SUP 4.49 Upper HN ARG+ 58 - HD2 ARG+ 58 4.48 9 0.06 0.15 * ++ ++ + + + + # peak 659 # SUP 6.82 HB2 CYS 53 - HN ARG+ 58 # SUP 2.90 HN ARG+ 58 - HB2 TYR 59 # SUP 4.26 HN ARG+ 58 - HB2 PHE 60 # SUP 2.40 Upper HB3 CYS 53 - HN ARG+ 58 5.10 6 0.07 0.20 ++ + * + + # peak 661 # SUP 1.26 HN ARG+ 58 - HB2 PHE 60 # SUP 2.40 Upper HB3 ASP- 62 - HN SER 63 3.77 11 0.21 0.53 +*+ + + +++ + ++ # peak 679 # SUP 3.25 HB2 PHE 60 - HN SER 63 # SUP 1.26 Upper QG2 ILE 61 - HN LEU 66 4.19 18 0.23 0.61 +++++++*++++++++++ # peak 713 # SUP 1.98 Upper HN LEU 66 - HA LYS+ 67 4.26 20 0.44 0.61 +++++*++++++++++++++ # peak 716 # SUP 6.45 HN LEU 66 - HA PHE 70 # SUP 2.17 HN LEU 66 - HA THR 68 # SUP 1.87 Upper HN LEU 66 - HG2 LYS+ 67 5.18 9 0.10 0.24 +++ ++ + ++ * # peak 725 # SUP 4.75 Upper HN ARG+ 52 - HG LEU 66 4.33 11 0.21 0.80 ++ +++ +*+ + ++ # peak 737 # SUP 2.00 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.27 17 0.18 0.29 *+ +++ ++++++++++++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 4.94 20 0.42 0.73 +++++++++++++*++++++ # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.41 16 0.27 0.51 + +++++++*+++++ + + # peak 755 # SUP 1.77 HN CYS 53 - HG2 ARG+ 78 # SUP 1.44 Upper HN LEU 45 - QD1 LEU 45 2.52 6 0.08 0.40 + * ++ ++ # peak 783 # SUP 5.52 Upper HA PRO 43 - HN LEU 45 4.95 6 0.07 0.30 + + * + ++ # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.84 14 0.33 0.73 ++ *+ ++ ++++ ++++ # peak 799 # SUP 5.69 Upper HN ASP- 44 - HG LEU 45 5.03 7 0.08 0.38 *+ + + + ++ # peak 844 # SUP 3.65 Upper HN THR 68 - HB3 HIS 69 5.47 7 0.08 0.25 + + ++ + * + # peak 856 # SUP 3.37 HB2 PHE 60 - HN THR 68 # SUP 0.58 Upper QD2 LEU 45 - HN GLY 49 3.01 7 0.09 0.36 + ++* ++ + # peak 868 # SUP 1.73 Upper HA PRO 46 - HN GLY 49 5.37 12 0.13 0.31 + +++* +++ ++ ++ # peak 871 # SUP 2.08 Upper HA VAL 84 - HN GLU- 85 3.47 8 0.06 0.16 ++* + +++ + # peak 899 # SUP 3.00 Upper HN PHE 41 - HG3 ARG+ 78 4.54 12 0.13 0.43 ++ +++ ++*+ ++ + # peak 934 # SUP 2.39 Upper HB THR 64 - HD22 ASN 65 5.23 7 0.07 0.19 + + + * ++ + # peak 1054 # SUP 3.23 HD22 ASN 65 - HB THR 68 # SUP 1.04 Upper HE ARG+ 58 - HB2 PHE 60 4.60 15 0.18 0.46 +++ ++ ++++ *++++ + # peak 1172 # SUP 0.89 HB3 CYS 53 - HE ARG+ 58 # SUP 0.22 Upper HE ARG+ 58 - HN ASP- 62 5.13 18 0.34 0.69 +++++++ ++*+ +++++++ # peak 1334 # SUP 1.41 Upper HA LYS+ 73 - HD3 LYS+ 73 4.14 14 0.20 0.66 ++++++ ++ ++++* + # peak 188 # SUP 4.56 Upper HA LYS+ 80 - HD3 LYS+ 80 4.35 10 0.09 0.28 + + + ++++*+ + # peak 218 # SUP 4.87 Upper HD3 ARG+ 71 - HD3 LYS+ 73 3.03 10 0.13 0.31 +++ *+ + +++ + # peak 476 # SUP 0.73 Upper HB3 SER 72 - HB3 LYS+ 73 3.27 19 0.35 0.54 ++++*++++++++ ++++++ # peak 638 # SUP 2.08 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.95 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.84 HA SER 72 - HB3 LYS+ 73 # SUP 3.21 Upper HA LYS+ 67 - HD3 LYS+ 67 4.15 8 0.09 0.27 + *+ + ++ ++ # peak 714 # SUP 5.01 Upper QD1 LEU 54 - HG3 ARG+ 71 3.86 16 0.19 0.47 ++ +++ ++ +*+++++++ # peak 877 # SUP 1.56 Upper HA LEU 66 - HB3 LYS+ 67 4.65 20 0.66 0.75 +++++++++++*++++++++ # peak 944 # SUP 0.02 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 Upper HD2 PRO 46 - HB2 ARG+ 52 4.41 18 0.29 0.65 ++++++++ +*+++ +++++ # peak 956 # SUP 0.73 HD2 PRO 46 - HG LEU 50 # SUP 0.48 Upper HB2 LEU 54 - HG3 ARG+ 71 3.23 18 0.29 0.67 ++++++++++++ +*+ +++ # peak 1112 # SUP 3.89 HB3 LEU 54 - HG3 ARG+ 71 # SUP 4.39 Upper QD2 LEU 66 - HB3 LYS+ 67 4.67 7 0.12 0.84 +++ * ++ + # peak 1167 # SUP 4.59 Upper HA ARG+ 52 - HG2 ARG+ 78 5.20 19 0.27 0.59 ++++++++++++ ++*++++ # peak 1210 # SUP 1.02 HA ARG+ 52 - QB ALA 55 # SUP 0.70 Upper HG LEU 45 - QD2 LEU 50 3.98 7 0.12 0.73 + + + + * ++ # peak 1260 # SUP 3.00 Upper HA SER 72 - HB3 SER 72 2.52 10 0.13 0.43 ++ + + + * + +++ # peak 1431 # SUP 1.79 HA ARG+ 71 - HA SER 72 # SUP 2.95 Upper HB3 LYS+ 67 - HB3 PHE 70 4.84 20 0.39 0.59 ++++++*+++++++++++++ # peak 1507 # SUP 2.31 Upper HA PHE 70 - QE PHE 70 3.72 20 0.44 0.53 ++++*+++++++++++++++ # peak 1512 # SUP 4.76 Upper HA PHE 60 - HB ILE 61 5.01 15 0.26 0.49 ++++++*+++++ + ++ # peak 1577 # SUP 3.39 HA TYR 59 - HB ILE 61 # SUP 2.16 Upper HG12 ILE 61 - HA ASP- 62 5.09 6 0.13 0.55 +* + + ++ # peak 1583 # SUP 3.79 Upper HG12 ILE 61 - HA ASN 65 5.17 9 0.10 0.37 +++ + *+ ++ + # peak 1584 # SUP 2.63 Upper HN ILE 61 - HG13 ILE 61 4.29 18 0.36 0.48 +++++ ++ ++++++++++* # peak 1590 # SUP 8.11 Upper HB2 PHE 41 - QD1 LEU 50 4.72 6 0.07 0.32 + + +++ * # peak 1610 # SUP 1.81 HB3 PHE 41 - QD1 LEU 50 # SUP 2.44 Upper HB2 PHE 41 - HN LEU 50 4.18 14 0.14 0.29 +++ ++ +++ ++ *+++ # peak 1616 # SUP 3.30 HB3 PHE 41 - HN LEU 50 # SUP 3.43 Upper QD1 LEU 66 - HA LYS+ 67 4.85 10 0.10 0.33 +++ + ++*+ + + # peak 1648 # SUP 5.50 QD1 LEU 66 - HA PHE 70 # SUP 1.38 Upper HB2 ASP- 42 - HG LEU 45 4.92 8 0.09 0.31 + *+ + +++ + # peak 1701 # SUP 2.98 Upper HB3 ASP- 42 - HB3 LEU 45 5.01 6 0.06 0.25 + + + ++ * # peak 1703 # SUP 3.87 Upper HB3 ASP- 42 - HB2 LEU 45 5.26 11 0.13 0.37 ++++ + + ++ ++ * # peak 1705 # SUP 3.86 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.63 6 0.08 0.27 + *+ ++ + # peak 1730 # SUP 2.50 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.47 15 0.24 0.52 ++ ++++ +*+++++ ++ # peak 1731 # SUP 3.63 Upper QD2 LEU 54 - HD3 ARG+ 78 4.77 7 0.09 0.33 +* + ++ + + # peak 1735 # SUP 1.50 Upper HD2 ARG+ 58 - HB3 TYR 59 3.50 9 0.13 0.63 ++ +* ++ + ++ # peak 1773 # SUP 5.43 HB3 TYR 59 - HB3 ASP- 62 # SUP 2.18 HB3 TYR 59 - HB2 PHE 60 # SUP 7.08 Upper HA LEU 45 - HB2 TYR 59 5.21 12 0.20 0.58 +++ ++ ++++++ * # peak 1779 # SUP 1.32 Upper HN PHE 60 - HB3 ASN 65 4.02 11 0.17 0.41 + + +++ + + * +++ # peak 1787 # SUP 3.08 Upper HN ALA 55 - HB2 CYS 56 5.10 16 0.21 0.47 +++ +++ +++ ++++++* # peak 1826 # SUP 3.20 Upper QD TYR 59 - HB3 ASP- 62 3.73 6 0.10 0.40 + + * + ++ # peak 88 # SUP 2.60 QD TYR 59 - HB2 PHE 60 # SUP 4.32 HD2 ARG+ 58 - QD TYR 59 # SUP 5.91 Upper QD1 LEU 45 - QD TYR 59 4.68 6 0.15 0.73 + + + ++ * # peak 93 # SUP 2.94 Upper HB2 LEU 45 - QD TYR 59 5.00 6 0.09 0.59 + + * + + + # peak 94 # SUP 1.49 Upper HB3 TYR 59 - QD PHE 60 4.03 18 0.31 0.51 + ++++++++ ++*++++++ # peak 109 # SUP 6.18 QD PHE 60 - HB2 HIS 69 # SUP 1.38 Upper QE PHE 60 - HB2 HIS 69 4.73 10 0.21 0.61 +++ +*+ + + ++ # peak 154 # SUP 1.39 HB3 TYR 59 - QE PHE 60 # SUP 6.86 Upper QE PHE 60 - HG LEU 66 4.56 10 0.19 0.69 +++ + ++ *+ + + # peak 157 # SUP 2.15 QE PHE 60 - QD1 ILE 61 # SUP 3.78 Upper HN LEU 66 - QE PHE 70 4.31 20 0.31 0.59 +++++++++++++++*++++ # peak 166 # SUP 2.97 Upper QD TYR 59 - HZ PHE 70 4.99 14 0.16 0.45 *++ + +++ + ++++++ # peak 175 # SUP 1.08 Upper HB2 CYS 53 - HZ PHE 70 4.54 20 0.43 0.62 +++++++++++++++*++++ # peak 179 # SUP 0.70 HB2 PHE 60 - HZ PHE 70 # SUP 0.82 HB3 HIS 69 - HZ PHE 70 # SUP 2.59 HB2 TYR 59 - HZ PHE 70 # SUP 1.37 HZ PHE 70 - HB3 HIS 75 # SUP 0.25 Upper HB3 CYS 53 - HZ PHE 70 4.71 20 0.44 0.74 ++++*+++++++++++++++ # peak 180 # SUP 1.64 HB2 PHE 60 - HZ PHE 70 # SUP 0.82 Upper QD1 LEU 66 - HZ PHE 70 4.77 10 0.10 0.26 *++ ++ +++ ++ # peak 182 # SUP 2.17 Upper HB3 LYS+ 67 - HZ PHE 70 5.42 18 0.33 0.52 +++ +++++*+++ ++++++ # peak 184 # SUP 1.92 Upper QD1 LEU 45 - QE TYR 59 4.29 8 0.13 0.45 + +* ++ + ++ # peak 228 # SUP 0.75 Angle PSI PHE 41 114.00 136.00 11 4.24 8.62 ++ + + + +* ++++ Angle PHI ASP- 42 231.00 279.00 9 4.16 7.13 ++ ++ + ++ *+ Angle PSI HIS 51 112.00 150.00 13 6.85 14.84 + ++ +++++ ++* ++ Angle PSI LEU 54 313.00 343.00 9 4.81 10.88 + ++ + ++ +* + Angle PHI ALA 55 283.00 303.00 7 3.97 6.43 + + + + * + + Angle PHI TYR 59 206.00 254.00 10 4.13 10.08 ++ + *++ ++ ++ Angle PSI PHE 60 142.00 176.00 20 18.71 23.97 ++++++++++++*+++++++ Angle PHI THR 64 280.00 300.00 14 6.00 11.04 ++ + ++++ +++ *++ + Angle PSI THR 64 309.00 329.00 12 11.58 20.92 +++ + +++++ + *+ Angle PHI ASN 65 287.00 307.00 6 2.64 8.59 + + * + + + Angle PHI LEU 66 285.00 305.00 12 5.83 16.82 + +++ + ++ ++ + +* Angle PSI LEU 66 307.00 327.00 12 5.98 11.51 + +++ ++++*+ ++ Angle PHI LYS+ 67 285.00 305.00 15 6.03 11.98 +++ *++++++ + + +++ Angle PHI THR 68 284.00 304.00 8 3.18 8.79 ++ ++ + + +* Angle PHI HIS 69 285.00 305.00 16 7.00 10.38 + +++ ++++*+++++ ++ Angle PSI HIS 69 311.00 331.00 20 10.93 14.23 ++++++++++++*+++++++ 87 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.92 +/- 0.19 A (0.62..1.32 A) Average heavy atom RMSD to mean : 1.48 +/- 0.18 A (1.20..1.93 A)