Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.51 47 15.1 0.85 4 8.6 0.38 4 105.7 17.29 2 8.79 53 16.1 0.76 8 7.9 0.44 4 77.4 14.57 3 9.14 48 15.3 0.83 8 8.9 0.44 6 106.2 17.57 4 9.15 58 16.8 0.78 7 9.2 0.37 7 84.0 11.93 5 9.23 54 16.2 0.85 4 7.7 0.47 7 121.3 17.71 6 9.46 52 16.0 0.73 9 10.1 0.30 7 105.5 18.14 7 9.77 52 17.2 0.86 6 7.6 0.31 5 97.2 21.60 8 9.79 58 18.0 0.79 12 10.1 0.37 7 109.0 17.65 9 10.55 50 16.6 0.83 8 9.9 0.43 6 114.5 16.21 10 10.70 58 17.8 0.83 6 9.7 0.37 10 147.0 20.09 11 10.74 60 19.2 0.97 7 8.3 0.28 6 115.7 17.27 12 10.90 53 16.5 0.86 12 10.9 0.54 9 124.6 21.29 13 10.94 59 18.9 0.83 11 10.5 0.29 7 129.8 23.87 14 11.19 55 18.4 0.85 8 10.1 0.37 6 129.4 25.59 15 11.30 50 17.2 1.28 7 9.0 0.48 7 112.5 19.44 16 11.31 59 18.2 0.80 11 10.8 0.41 8 141.1 23.75 17 11.45 51 17.7 0.87 12 9.4 0.35 10 156.0 20.58 18 11.49 63 19.0 0.84 7 10.4 0.53 8 128.6 23.17 19 11.56 56 19.0 0.90 10 10.3 0.31 4 110.0 17.56 20 12.27 48 18.2 0.90 3 10.1 0.30 8 143.3 21.45 Ave 10.41 54 17.4 0.86 8 9.5 0.39 7 117.9 19.34 +/- 1.06 4 1.2 0.11 3 1.0 0.08 2 19.7 3.30 Min 8.51 47 15.1 0.73 3 7.6 0.28 4 77.4 11.93 Max 12.27 63 19.2 1.28 12 10.9 0.54 10 156.0 25.59 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 QG2 THR 68 - HN PHE 70 4.25 7 0.14 0.52 ++ ++ * + + # peak 242 # SUP 2.57 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 70 - HG3 ARG+ 71 4.65 6 0.07 0.25 + + +* + + # peak 247 # SUP 3.51 HN THR 64 - HB3 LEU 66 # SUP 0.34 Upper HN PHE 60 - HB ILE 61 4.61 10 0.12 0.32 + + +++ + *+ ++ # peak 325 # SUP 5.02 HG3 PRO 46 - HN PHE 60 # SUP 0.69 Upper HN LEU 54 - HG3 ARG+ 71 4.49 18 0.25 0.48 ++++++*++ +++++++++ # peak 393 # SUP 2.89 Upper HN CYS 56 - HN ARG+ 58 5.50 14 0.17 0.48 +++ ++*+++ ++ ++ + # peak 451 # SUP 2.86 Upper HB3 TYR 59 - HN ILE 61 4.78 20 0.47 0.78 +++*++++++++++++++++ # peak 461 # SUP 3.01 Upper HN ILE 61 - QD1 ILE 61 4.67 11 0.13 0.31 *++ ++ ++ ++++ # peak 462 # SUP 5.73 Upper HB THR 68 - HN HIS 69 4.01 6 0.05 0.26 + ++ * + + # peak 486 # SUP 4.37 Upper HB3 LYS+ 67 - HN HIS 69 5.03 7 0.08 0.23 + ++++ + * # peak 492 # SUP 5.58 Upper HN ASP- 42 - QD2 LEU 45 3.01 9 0.20 0.73 + * +++ ++ ++ # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.84 20 0.29 0.47 ++++++++*+++++++++++ # peak 519 # SUP 5.64 HN HIS 75 - HB3 LYS+ 77 # SUP 4.26 Upper HB3 ASN 65 - HN LYS+ 67 5.15 15 0.20 0.57 +++*++++++ +++ + + # peak 569 # SUP 2.76 Upper HG3 ARG+ 78 - HN LEU 79 4.45 9 0.10 0.42 + + + + + ++ +* # peak 582 # SUP 5.51 Upper HN LEU 79 - HG LEU 79 3.97 8 0.11 0.33 + + +*++ ++ # peak 585 # SUP 7.79 Upper HN LEU 79 - HG3 LYS+ 80 4.07 10 0.08 0.24 +++++ + ++ +* # peak 588 # SUP 5.45 HN LEU 79 - HG2 LYS+ 80 # SUP 6.04 HN LEU 79 - HD2 LYS+ 80 # SUP 5.00 Upper HN LEU 50 - HB3 ARG+ 52 5.26 8 0.13 0.52 ++ + + *+++ # peak 602 # SUP 0.66 Upper HB2 SER 72 - HN LYS+ 76 5.50 9 0.14 0.67 ++ + *++ +++ # peak 619 # SUP 2.80 Upper HG3 ARG+ 71 - HN SER 72 4.43 20 0.24 0.35 +++++++++++++++*++++ # peak 626 # SUP 4.25 Upper HN HIS 69 - HN SER 72 5.50 12 0.13 0.36 ++++ + + ++ *++ + # peak 632 # SUP 2.36 Upper HN ARG+ 71 - HD3 ARG+ 71 4.95 8 0.11 0.33 + ++ + *+++ # peak 647 # SUP 5.12 Upper HB2 CYS 56 - HN ARG+ 58 4.74 7 0.08 0.43 + + + ++ +* # peak 656 # SUP 4.12 HN ARG+ 58 - HB2 PHE 60 # SUP 3.12 Upper HN ARG+ 58 - HB2 PHE 60 5.12 18 0.32 0.65 +* ++++++ ++++++++++ # peak 661 # SUP 3.12 HB3 CYS 53 - HN ARG+ 58 # SUP 0.70 Upper HB3 ASP- 62 - HN SER 63 3.79 14 0.20 0.56 +++ + + ++* + +++++ # peak 679 # SUP 2.59 Upper HN GLY 48 - HA1 GLY 49 4.61 13 0.21 0.58 ++++ *+++++ + + + # peak 694 # SUP 3.64 Upper HN GLY 47 - HA1 GLY 49 5.49 20 0.38 0.72 +++++++++*++++++++++ # peak 707 # SUP 1.86 HN GLY 47 - HA ILE 61 # SUP 0.29 Upper HN LEU 66 - HA LYS+ 67 4.27 20 0.77 0.87 ++++++++++*+++++++++ # peak 716 # SUP 6.51 HN LEU 66 - HA THR 68 # SUP 1.91 Upper HN ARG+ 52 - HN CYS 53 4.29 6 0.07 0.21 + + * + ++ # peak 741 # SUP 3.60 Upper HN CYS 53 - HG2 ARG+ 78 4.43 17 0.32 0.72 ++++++++++++++ ++* # peak 755 # SUP 2.24 HN CYS 53 - QB ALA 55 # SUP 1.41 Upper HN LEU 45 - QD1 LEU 45 2.53 7 0.09 0.53 + + + * + ++ # peak 783 # SUP 5.52 Upper HG LEU 54 - HN ALA 55 4.86 7 0.09 0.36 + *+ + + + + # peak 799 # SUP 5.69 Upper HN TYR 59 - HB2 PHE 60 5.02 13 0.18 0.50 +* ++++ ++++ ++ + # peak 821 # SUP 5.11 Upper HN ASP- 44 - HG LEU 45 5.05 7 0.11 0.46 + + + + *++ # peak 844 # SUP 3.65 HN ASP- 44 - HB3 LEU 50 # SUP 0.83 Upper HN GLY 49 - HB3 LEU 50 4.96 9 0.18 0.97 ++ +++ * +++ # peak 865 # SUP 4.50 Upper QD2 LEU 45 - HN GLY 49 3.02 16 0.25 0.56 +++++ ++++++ ++++ * # peak 868 # SUP 2.44 Upper HA PRO 46 - HN GLY 49 5.39 11 0.11 0.28 ++ ++++ ++ + * + # peak 871 # SUP 2.07 Upper HN PHE 41 - HB3 LYS+ 77 4.69 6 0.09 0.64 + ++ + + * # peak 937 # SUP 1.90 Upper HN PHE 41 - HG2 LYS+ 77 4.99 6 0.06 0.20 *+ + + + + # peak 938 # SUP 3.21 HN PHE 41 - HG2 ARG+ 78 # SUP 4.38 Upper HB THR 64 - HD22 ASN 65 5.25 7 0.10 0.33 + + ++ +* + # peak 1054 # SUP 3.22 HD22 ASN 65 - HB THR 68 # SUP 1.06 Upper HD22 ASN 65 - QG2 THR 68 5.50 6 0.08 0.34 *+ + ++ + # peak 1058 # SUP 1.58 Upper QG2 ILE 61 - HD22 ASN 65 5.24 8 0.11 0.46 + +++ * +++ # peak 1059 # SUP 4.39 Upper QD1 ILE 61 - HD22 ASN 65 4.87 6 0.08 0.45 ++ +++* # peak 1060 # SUP 3.49 HD22 ASN 65 - HG LEU 66 # SUP 2.66 Upper HN GLU- 40 - HN LEU 79 5.20 14 0.15 0.37 + +++ +++ +++++ *+ # peak 1292 # SUP 0.94 Upper HE ARG+ 58 - HN ASP- 62 5.15 18 0.37 0.73 +++++++++++*++ + +++ # peak 1334 # SUP 1.26 Upper HN ASN 65 - HB3 LYS+ 67 5.50 10 0.16 0.83 + + ++ +++* ++ # peak 1512 # SUP 1.22 Upper HA LYS+ 80 - HD3 LYS+ 80 4.32 13 0.13 0.26 +++++ + +*+++++ # peak 218 # SUP 5.17 Upper HA LEU 50 - QD2 LEU 50 3.37 11 0.19 0.64 +++ *+ + ++ + ++ # peak 319 # SUP 5.98 Upper HB3 LEU 54 - HD3 ARG+ 71 2.63 6 0.05 0.19 + +++ + * # peak 477 # SUP 2.08 HB2 LEU 54 - HD3 ARG+ 71 # SUP 2.14 Upper HB2 PHE 60 - HB3 ASN 65 2.40 16 0.28 0.61 +++++ +++ ++++++* + # peak 553 # SUP 4.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.24 20 0.29 0.50 ++++++++*+++++++++++ # peak 638 # SUP 2.99 HA SER 72 - HB3 LYS+ 73 # SUP 3.07 Upper HA GLU- 40 - HD3 LYS+ 80 4.22 10 0.12 0.34 + +*+++ + ++ + # peak 727 # SUP 1.89 Upper HA GLU- 40 - HG3 LYS+ 80 4.41 12 0.15 0.33 + +++++ + + +++* # peak 867 # SUP 1.97 HA GLU- 40 - HG2 LYS+ 80 # SUP 2.00 Upper HA LEU 79 - QD1 LEU 79 3.55 6 0.05 0.20 + + *++ + # peak 939 # SUP 5.31 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.32 8 0.13 0.90 + + ++ + ++* # peak 1201 # SUP 2.16 Upper HA ARG+ 52 - HG2 ARG+ 78 5.16 6 0.07 0.31 + + ++ * + # peak 1210 # SUP 2.16 Upper HG LEU 45 - HB3 LEU 50 3.33 9 0.15 0.61 + + * ++ + +++ # peak 1256 # SUP 5.15 Upper HG LEU 45 - QD2 LEU 50 3.95 8 0.12 0.45 *+ ++ ++ + + # peak 1260 # SUP 3.75 Upper HG LEU 45 - QD1 LEU 50 4.24 10 0.17 0.66 + + +++ + ++ * + # peak 1341 # SUP 3.75 Upper HA LEU 54 - HG3 ARG+ 71 3.37 14 0.26 0.77 ++++++ ++ ++ + + + * # peak 1349 # SUP 3.31 Upper HA LEU 79 - HA LYS+ 80 3.85 20 0.74 0.80 +++++++++++++++*++++ # peak 1405 # SUP 0.02 HA LEU 79 - HA GLN 81 # SUP 0.02 HA LEU 54 - HA LEU 79 # SUP 0.02 Upper HA PHE 70 - HG3 ARG+ 71 4.81 9 0.11 0.35 ++ ++*+ + + + # peak 1504 # SUP 3.94 Upper HB3 LYS+ 67 - HB3 PHE 70 4.80 17 0.24 0.48 ++++++*+ +++++ ++++ # peak 1507 # SUP 2.53 Upper HN HIS 69 - HA PHE 70 4.77 20 0.25 0.48 ++++++++++++*+++++++ # peak 1514 # SUP 4.49 Upper HA GLU- 40 - HD3 ARG+ 78 4.16 9 0.13 0.40 + ++ + ++ + * + # peak 1540 # SUP 1.63 Upper HA PHE 60 - HB ILE 61 4.97 19 0.42 0.63 ++ +++++++++++++*+++ # peak 1577 # SUP 4.29 HA TYR 59 - HB ILE 61 # SUP 2.44 Upper HG12 ILE 61 - HA ASP- 62 5.05 10 0.19 0.65 ++*+ +++ + + + # peak 1583 # SUP 3.83 Upper HG12 ILE 61 - HA ASN 65 5.13 7 0.10 0.38 + + + ++ +* # peak 1584 # SUP 2.12 Upper HN ILE 61 - HG13 ILE 61 4.25 8 0.12 0.41 +*+ + ++ + + # peak 1590 # SUP 7.59 Upper HB2 PHE 41 - HN LEU 50 4.15 18 0.23 0.45 +++++++++ ++++++ ++* # peak 1616 # SUP 3.31 HB3 PHE 41 - HN LEU 50 # SUP 3.25 Upper HN GLU- 40 - HB3 PHE 41 4.62 18 0.31 0.57 ++++++++++++ +++*++ # peak 1618 # SUP 1.84 HN GLU- 40 - HB2 PHE 41 # SUP 2.24 Upper HB2 ASP- 42 - HB3 LEU 45 5.11 6 0.07 0.41 + * ++ + + # peak 1704 # SUP 4.72 Upper HB3 ASP- 42 - HB2 LEU 45 5.22 10 0.13 0.39 ++ ++++ *+ ++ # peak 1705 # SUP 3.86 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.44 20 0.47 0.73 ++++++++++++++++*+++ # peak 1731 # SUP 3.61 Upper HG3 PRO 46 - HB2 TYR 59 4.76 10 0.09 0.21 + +++ * + +++ + # peak 1766 # SUP 2.39 Upper HD2 ARG+ 58 - HB2 TYR 59 3.29 12 0.28 1.03 + + + + ++ *+++++ # peak 1772 # SUP 4.86 HB2 TYR 59 - HB2 PHE 60 # SUP 4.25 Upper HD2 ARG+ 58 - HB3 TYR 59 3.48 19 0.39 1.28 ++++++++ +++++*+++++ # peak 1773 # SUP 5.27 HB3 TYR 59 - HB2 PHE 60 # SUP 5.84 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.93 Angle PSI ASP- 42 118.00 152.00 8 4.68 16.36 + +++ + + +* Angle PSI ARG+ 58 142.00 170.00 8 3.59 9.73 + + +* + + + + Angle PHI TYR 59 206.00 254.00 12 5.64 13.25 + ++++++* ++++ Angle PSI TYR 59 122.00 168.00 8 3.76 9.50 + + * +++ + + Angle PSI PHE 60 142.00 176.00 20 18.87 25.59 +++++++++++++*++++++ Angle PHI LYS+ 67 285.00 305.00 8 3.94 10.08 + *++ ++ + + Angle PSI HIS 69 311.00 331.00 6 4.22 9.96 + + + + +* Angle PSI LYS+ 76 310.00 330.00 10 5.25 12.85 ++++ + + + + + * 75 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.49 +/- 0.42 A (0.81..2.31 A) Average heavy atom RMSD to mean : 2.16 +/- 0.48 A (1.55..2.96 A)