Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.39 41 13.4 0.90 7 7.4 0.32 6 84.4 12.99 2 7.72 51 15.7 0.67 4 8.1 0.39 4 90.0 15.33 3 7.97 40 13.3 0.80 6 7.3 0.42 3 80.7 15.96 4 8.11 48 15.1 0.64 4 9.1 0.37 8 134.2 15.93 5 8.14 47 15.1 0.86 3 7.5 0.38 5 110.5 17.69 6 8.20 42 13.9 0.69 4 8.8 0.32 8 118.4 16.03 7 8.51 52 16.0 0.84 3 8.1 0.38 9 115.8 18.90 8 8.53 48 14.4 0.73 9 9.1 0.41 7 89.4 14.52 9 8.56 46 13.9 0.77 11 9.6 0.35 5 90.7 20.55 10 8.99 53 15.3 0.87 7 8.6 0.37 7 125.2 19.80 11 9.09 52 14.5 0.68 7 10.1 0.49 6 111.2 18.09 12 9.10 45 15.2 0.80 5 9.9 0.33 7 112.9 14.13 13 9.12 51 15.9 0.88 5 8.3 0.33 7 117.4 17.27 14 9.30 50 14.7 0.90 9 9.9 0.45 8 133.1 18.29 15 9.87 51 16.9 0.88 9 9.6 0.48 2 77.2 19.48 16 9.88 46 15.9 0.88 4 9.0 0.50 3 74.2 21.39 17 10.44 48 15.9 0.89 6 10.6 0.44 7 109.2 19.10 18 10.53 51 17.5 1.15 5 6.8 0.37 6 89.8 10.89 19 10.57 55 18.7 0.86 6 8.6 0.37 5 95.7 18.15 20 10.59 56 16.9 0.87 9 9.8 0.39 8 112.2 17.87 Ave 9.03 49 15.4 0.83 6 8.8 0.39 6 103.6 17.12 +/- 0.98 4 1.4 0.11 2 1.0 0.05 2 17.9 2.58 Min 7.39 40 13.3 0.64 3 6.8 0.32 2 74.2 10.89 Max 10.59 56 18.7 1.15 11 10.6 0.50 9 134.2 21.39 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 4.21 6 0.12 0.49 *+ ++ + + # peak 242 # SUP 2.55 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 70 - HG3 ARG+ 71 4.61 7 0.06 0.23 ++ + + * ++ # peak 247 # SUP 3.51 HN THR 64 - HB3 LEU 66 # SUP 0.34 Upper HN ASP- 74 - HG3 LYS+ 76 5.02 10 0.09 0.19 + + +++ ++ *++ # peak 310 # SUP 1.40 HN ASP- 74 - HD3 LYS+ 76 # SUP 1.39 Upper HN PHE 60 - HB ILE 61 4.57 11 0.12 0.26 ++ +++ ++ + + + * # peak 325 # SUP 5.03 HG3 PRO 46 - HN PHE 60 # SUP 0.74 Upper HN LEU 54 - HG3 ARG+ 71 4.45 11 0.16 0.68 + ++*+ +++ ++ + # peak 393 # SUP 2.13 Upper HN ASN 65 - QG2 THR 68 4.36 6 0.07 0.27 + + +* + + # peak 421 # SUP 2.61 Upper HN CYS 56 - HN ARG+ 58 5.50 13 0.16 0.50 ++++* ++++ + + + + # peak 451 # SUP 2.85 Upper HB3 TYR 59 - HN ILE 61 4.74 20 0.52 0.80 +++++++++++*++++++++ # peak 461 # SUP 3.06 Upper QD2 LEU 54 - HN ALA 57 4.93 10 0.13 0.48 ++ + + + * + + ++ # peak 476 # SUP 0.98 Upper HB3 LYS+ 67 - HN HIS 69 4.98 8 0.11 0.37 + + * + ++ ++ # peak 492 # SUP 5.59 Upper HN ASP- 42 - HD2 PRO 43 4.69 6 0.10 0.32 + *+ ++ + # peak 501 # SUP 3.63 Upper HN ASP- 42 - QD2 LEU 45 2.98 12 0.16 0.44 * ++ + ++++ +++ + # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.81 20 0.32 0.52 ++++++++++++++++++*+ # peak 519 # SUP 4.58 HN HIS 75 - HB3 LYS+ 77 # SUP 4.09 Upper HG LEU 79 - HN LYS+ 80 4.68 6 0.09 0.39 + * + ++ + # peak 550 # SUP 6.48 Upper HB3 ASN 65 - HN LYS+ 67 5.10 20 0.33 0.61 ++++++++*+++++++++++ # peak 569 # SUP 2.76 Upper HN LEU 79 - QD1 LEU 79 2.87 7 0.08 0.44 + + + +*++ # peak 586 # SUP 7.24 Upper HN LEU 79 - HG3 LYS+ 80 4.03 10 0.15 0.41 + + ++ ++ +*++ # peak 588 # SUP 5.61 HN LEU 79 - HG2 LYS+ 80 # SUP 6.30 HN LEU 79 - HD2 LYS+ 80 # SUP 5.22 Upper HN LEU 50 - HB3 ARG+ 52 5.22 10 0.15 0.52 + ++ +*+ + +++ # peak 602 # SUP 0.57 Upper HN ARG+ 58 - HB2 PHE 60 5.07 18 0.41 0.88 ++++++++++++++* ++ + # peak 661 # SUP 3.33 HB3 CYS 53 - HN ARG+ 58 # SUP 0.72 Upper HB3 ASP- 62 - HN SER 63 3.75 17 0.28 0.61 + +++++++ +++++++*+ # peak 679 # SUP 2.60 Upper HN GLY 48 - HA1 GLY 49 4.57 9 0.13 0.43 +++ +++ ++* # peak 694 # SUP 2.76 Upper HN LEU 66 - HA LYS+ 67 4.24 20 0.74 0.90 *+++++++++++++++++++ # peak 716 # SUP 6.48 HN LEU 66 - HA THR 68 # SUP 1.84 Upper HN ARG+ 52 - HN CYS 53 4.25 10 0.10 0.26 ++ ++* + ++++ # peak 741 # SUP 3.59 Upper HN ARG+ 52 - QD2 LEU 79 5.50 6 0.07 0.26 + ++ * ++ # peak 749 # SUP 1.32 Upper HA PRO 43 - HN LEU 45 4.93 16 0.20 0.44 +++*+ +++++ + +++++ # peak 789 # SUP 1.89 Upper HN TYR 59 - HB2 PHE 60 4.98 14 0.19 0.52 + ++ ++++ +++*+++ # peak 821 # SUP 5.25 Upper HD2 PRO 43 - HN ASP- 44 4.70 9 0.09 0.19 + +* +++ ++ + # peak 842 # SUP 3.27 Upper HN GLY 49 - HB3 LEU 50 4.92 9 0.15 0.81 +++ + + + + * + # peak 865 # SUP 4.50 Upper QD2 LEU 45 - HN GLY 49 3.00 16 0.26 0.68 + +++++ ++++ +++ +*+ # peak 868 # SUP 1.72 Upper HA PRO 46 - HN GLY 49 5.34 8 0.11 0.40 ++ + + + *+ + # peak 871 # SUP 2.07 Upper HA VAL 84 - HN GLU- 85 3.46 6 0.05 0.15 + + + * + + # peak 899 # SUP 3.00 Upper HN PHE 41 - HB3 LYS+ 77 4.64 10 0.12 0.40 ++ + +* + + ++ + # peak 937 # SUP 1.82 Upper HN PHE 41 - HG2 ARG+ 78 4.94 7 0.07 0.28 + +*+ + ++ # peak 938 # SUP 4.55 HN PHE 41 - HG2 LYS+ 77 # SUP 2.22 Upper QG2 ILE 61 - HD22 ASN 65 5.20 10 0.10 0.37 + + + +++ *+ ++ # peak 1059 # SUP 4.41 Upper QD1 ILE 61 - HD22 ASN 65 4.83 7 0.13 0.64 * ++ ++ ++ # peak 1060 # SUP 3.49 HD22 ASN 65 - HG LEU 66 # SUP 2.66 Upper HN GLU- 40 - HN LEU 79 5.16 7 0.09 0.22 + + +++ *+ # peak 1292 # SUP 0.97 Upper HE ARG+ 58 - HN ASP- 62 5.11 20 0.45 0.80 ++*+++++++++++++++++ # peak 1334 # SUP 1.59 Upper HN ASN 65 - HB3 LYS+ 67 5.50 11 0.12 0.37 + +++*+ + ++ ++ # peak 1512 # SUP 1.20 Upper HA LYS+ 80 - HD3 LYS+ 80 4.47 6 0.08 0.40 ++ + + + * # peak 218 # SUP 5.56 HD3 LYS+ 76 - HA LYS+ 80 # SUP 1.04 Upper HA GLU- 40 - HD2 LYS+ 80 4.10 9 0.14 0.43 + + +*++ + + + # peak 279 # SUP 1.88 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.86 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.95 Upper HA GLU- 40 - HD3 LYS+ 77 3.41 10 0.12 0.33 * + +++++ + + + # peak 288 # SUP 1.16 Upper HB2 PHE 60 - HB3 ASN 65 2.46 18 0.31 0.51 +++*+++++++++++++ + # peak 553 # SUP 4.62 Upper HB3 SER 72 - HB3 LYS+ 73 3.35 18 0.22 0.41 + ++++*+ +++++++++++ # peak 638 # SUP 3.09 HA SER 72 - HB3 LYS+ 73 # SUP 3.04 Upper HA GLU- 40 - HD3 LYS+ 80 4.36 7 0.10 0.50 + + ++* + + # peak 727 # SUP 1.86 Upper HA GLU- 40 - HG2 LYS+ 80 4.56 7 0.09 0.24 + * ++++ + # peak 867 # SUP 1.86 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.95 Upper HD3 PRO 46 - HG LEU 50 5.50 18 0.32 0.88 +++++ +++++++++*++ + # peak 955 # SUP 1.07 Upper HB2 ARG+ 52 - HB2 LEU 79 3.43 11 0.18 0.59 ++ +++* + + + ++ # peak 1201 # SUP 3.09 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 2.37 Upper HA ARG+ 52 - HB2 LEU 79 5.33 6 0.07 0.27 *+ ++ ++ # peak 1210 # SUP 2.30 HA ARG+ 52 - HG2 ARG+ 78 # SUP 1.42 HA ARG+ 52 - QB ALA 55 # SUP 0.53 Upper HG LEU 45 - HB3 LEU 50 3.44 16 0.35 0.69 +++ ++ +++++++* +++ # peak 1256 # SUP 4.68 Upper HA LEU 54 - HG3 ARG+ 71 3.49 9 0.12 0.39 ++ ++ ++ * + + # peak 1349 # SUP 2.55 Upper HA LEU 79 - HA LYS+ 80 3.98 20 0.67 0.69 +++++++++*++++++++++ # peak 1405 # SUP 5.39 HA LEU 79 - HA GLN 81 # SUP 2.09 Upper HA PHE 70 - HG3 ARG+ 71 4.97 9 0.11 0.50 + +*+ + + ++ + # peak 1504 # SUP 4.34 Upper HB3 LYS+ 67 - HB3 PHE 70 4.96 18 0.17 0.24 ++++++++++++++ ++*+ # peak 1507 # SUP 2.40 Upper HN HIS 69 - HA PHE 70 4.93 15 0.20 0.34 ++++ ++++++ + * +++ # peak 1514 # SUP 4.49 Upper HA GLU- 40 - HD3 ARG+ 78 4.30 7 0.07 0.21 * ++ + + + + # peak 1540 # SUP 1.87 Upper HA PHE 60 - HB ILE 61 5.14 10 0.19 0.51 + + ++ +* + ++ + # peak 1577 # SUP 4.36 HA TYR 59 - HB ILE 61 # SUP 2.57 Upper HG12 ILE 61 - HA ASP- 62 5.22 16 0.24 0.48 +++++++++ ++ ++ + +* # peak 1583 # SUP 3.83 Upper HB2 PHE 41 - HN LEU 50 4.29 12 0.17 0.57 +*+ + ++ +++++ + # peak 1616 # SUP 3.18 HB3 PHE 41 - HN LEU 50 # SUP 3.09 Upper HN GLU- 40 - HB3 PHE 41 4.78 13 0.15 0.36 ++ ++++++ +*+ + + # peak 1618 # SUP 1.77 HN GLU- 40 - HB2 PHE 41 # SUP 2.24 Upper HB2 ASP- 42 - HB2 LEU 45 5.50 7 0.12 0.49 + + ++ *+ + # peak 1692 # SUP 4.71 Upper HB3 ASP- 42 - HB2 LEU 45 5.40 9 0.14 0.48 + + * ++ + ++ + # peak 1705 # SUP 3.85 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.59 16 0.25 0.61 +++++ ++++++ ++++ * # peak 1731 # SUP 3.66 Upper HB3 ASP- 44 - HG LEU 50 5.28 18 0.38 0.64 +++ +++++++++++++*+ # peak 1768 # SUP 0.77 Upper HD2 ARG+ 58 - HB2 TYR 59 3.40 11 0.20 0.71 + ++++++ * + ++ # peak 1772 # SUP 4.96 HB2 TYR 59 - HB2 PHE 60 # SUP 4.16 Upper HD2 ARG+ 58 - HB3 TYR 59 3.59 18 0.32 0.64 ++*+++++++ ++++++++ # peak 1773 # SUP 5.30 HB3 TYR 59 - HB2 PHE 60 # SUP 5.75 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.92 Angle PSI ASP- 42 118.00 152.00 6 3.22 14.82 + + ++ + * Angle PSI ARG+ 58 142.00 170.00 6 3.03 8.81 + + * + + + Angle PHI TYR 59 206.00 254.00 13 5.58 15.24 ++ ++ ++++* + ++ + Angle PSI TYR 59 122.00 168.00 7 3.56 10.19 + ++ + *+ + Angle PSI PHE 60 142.00 176.00 20 17.12 21.39 +++++++++++++++*++++ Angle PHI ASN 65 287.00 307.00 6 3.07 6.83 +*++ ++ Angle PHI LYS+ 67 285.00 305.00 9 4.60 9.58 + + + ++ + +*+ 65 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.40 +/- 0.41 A (0.96..2.94 A) Average heavy atom RMSD to mean : 2.07 +/- 0.49 A (1.56..3.70 A)