Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.47 57 19.7 0.92 3 8.1 0.34 3 90.9 18.00 2 10.54 56 17.3 0.92 7 11.5 0.38 5 100.8 14.74 3 10.58 55 17.7 0.99 7 10.4 0.37 5 97.8 14.62 4 10.88 56 18.6 0.90 8 11.7 0.34 8 114.7 11.49 5 10.93 52 17.9 0.89 6 10.2 0.23 7 124.4 20.83 6 11.29 54 18.3 0.86 6 9.4 0.44 11 135.3 14.03 7 11.37 61 19.6 0.85 9 11.7 0.45 6 105.3 11.38 8 11.40 54 19.6 1.06 10 10.4 0.36 8 109.5 17.52 9 11.59 58 19.1 0.84 10 10.1 0.43 8 121.5 15.34 10 11.83 58 18.8 0.97 10 11.7 0.40 5 89.0 15.50 11 11.94 61 19.6 0.97 6 10.3 0.44 10 133.8 14.35 12 11.95 61 20.9 0.78 9 10.3 0.31 8 117.1 12.96 13 11.96 65 20.0 0.84 13 12.7 0.33 7 98.5 12.79 14 12.04 58 20.4 0.92 11 11.3 0.31 11 128.8 9.35 15 12.10 50 17.9 1.14 6 10.2 0.39 7 120.8 16.64 16 12.22 58 19.6 1.01 11 11.3 0.33 7 117.7 19.41 17 12.25 58 21.4 0.92 9 10.4 0.29 4 86.5 13.29 18 12.40 62 20.5 1.01 10 11.7 0.32 9 124.6 15.54 19 12.45 67 22.4 0.89 8 10.3 0.29 8 105.6 15.63 20 12.61 58 20.0 0.98 6 11.2 0.34 7 106.2 19.40 Ave 11.64 58 19.5 0.93 8 10.7 0.35 7 111.4 15.14 +/- 0.66 4 1.3 0.08 2 1.0 0.06 2 14.3 2.85 Min 10.47 50 17.3 0.78 3 8.1 0.23 3 86.5 9.35 Max 12.61 67 22.4 1.14 13 12.7 0.45 11 135.3 20.83 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 GLU- 40 - HG2 LYS+ 77 3.77 8 0.10 0.34 ++ *+ +++ + # peak 273 # SUP 2.97 HN GLU- 40 - HG2 ARG+ 78 # SUP 4.04 Upper HB3 TYR 59 - HN ILE 61 4.64 18 0.36 0.92 +++++++++++++ ++*++ # peak 461 # SUP 3.04 HN ILE 61 - HB2 HIS 69 # SUP 0.51 Upper QD2 LEU 54 - HN ALA 57 4.84 7 0.12 0.48 + +* + + ++ # peak 476 # SUP 0.99 Upper HB3 LYS+ 67 - HN HIS 69 4.88 20 0.29 0.46 +++++++++++++++++*++ # peak 492 # SUP 5.54 Upper HN ASP- 42 - HD2 PRO 43 4.60 19 0.15 0.18 ++++++++++++* ++++++ # peak 501 # SUP 3.63 Upper HN ASP- 42 - QD2 LEU 45 2.92 14 0.32 0.82 +++ ++ *+ ++ + ++++ # peak 504 # SUP 0.02 Upper HN GLN 81 - HG3 GLN 81 4.29 6 0.09 0.32 + + + * ++ # peak 512 # SUP 3.40 Upper HN HIS 75 - HB3 LYS+ 76 3.73 20 0.39 0.50 ++++++++++++++++++*+ # peak 519 # SUP 4.52 HN HIS 75 - HB3 LYS+ 77 # SUP 3.80 Upper HB2 SER 72 - HN HIS 75 4.95 10 0.12 0.30 ++*+ +++ ++ + # peak 526 # SUP 3.64 Upper HN HIS 75 - HG2 LYS+ 77 5.03 17 0.23 0.42 + +++ +++++++++ *+++ # peak 530 # SUP 1.94 HN HIS 75 - HB2 LEU 79 # SUP 0.24 HN HIS 75 - HG2 ARG+ 78 # SUP 0.86 Upper HG3 ARG+ 78 - HN LEU 79 4.32 15 0.24 0.89 ++ ++ ++++*++++ ++ # peak 582 # SUP 5.52 Upper HN LEU 79 - HG LEU 79 3.86 13 0.28 0.52 ++++ ++ +*++ ++ + # peak 585 # SUP 7.77 Upper HN LEU 79 - QD1 LEU 79 2.81 15 0.18 0.44 ++++ * +++++++ ++ + # peak 586 # SUP 7.27 Upper HN LEU 79 - HG2 LYS+ 80 3.95 6 0.08 0.46 + ++ * + + # peak 588 # SUP 5.62 HN LEU 79 - HG3 LYS+ 80 # SUP 5.27 HN LEU 79 - HD2 LYS+ 80 # SUP 4.97 Upper HN LEU 50 - HG LEU 50 3.92 12 0.12 0.43 ++ ++ + *++++++ # peak 592 # SUP 7.63 Upper HN LEU 50 - QD2 LEU 50 4.59 8 0.07 0.18 ++ + + *+ + + # peak 596 # SUP 7.16 Upper HN LEU 50 - HB3 ARG+ 52 5.11 9 0.17 0.61 ++ + + + *++ + # peak 602 # SUP 0.57 Upper HN SER 72 - HA HIS 75 5.27 13 0.12 0.32 +++++* + ++ ++++ # peak 634 # SUP 2.45 Upper HN ARG+ 58 - HG3 ARG+ 58 4.04 6 0.11 0.43 + + + +* + # peak 651 # SUP 4.42 Upper HB3 CYS 53 - HN ARG+ 58 4.97 7 0.11 0.43 + * + +++ + # peak 661 # SUP 1.13 HN ARG+ 58 - HB2 PHE 60 # SUP 4.43 Upper HN ARG+ 58 - QE PHE 60 5.18 10 0.20 0.68 *+ ++ ++ +++ + # peak 663 # SUP 4.20 Upper HN GLY 48 - HA1 GLY 49 4.47 7 0.10 0.40 + + ++ + *+ # peak 694 # SUP 3.16 HN GLY 48 - HA ILE 61 # SUP 0.75 Upper HN GLY 47 - HA ILE 61 5.34 6 0.08 0.42 +*+ ++ + # peak 707 # SUP 0.71 HN GLY 47 - HA1 GLY 49 # SUP 1.32 Upper HN LEU 66 - HA LYS+ 67 4.15 20 0.89 1.01 +++++++++++++++++*++ # peak 716 # SUP 6.57 HN LEU 66 - HA THR 68 # SUP 2.04 Upper HN LEU 66 - HG2 LYS+ 67 5.06 18 0.14 0.25 ++++*++++ ++++++ +++ # peak 725 # SUP 4.81 Upper HN ARG+ 52 - HN CYS 53 4.17 20 0.29 0.35 ++++++++++++++*+++++ # peak 741 # SUP 3.61 Upper HB3 PHE 41 - HN ARG+ 52 5.06 10 0.11 0.27 + +++ + + + +*+ # peak 745 # SUP 0.75 HB2 PHE 41 - HN ARG+ 52 # SUP 1.59 Upper HN CYS 53 - HG2 ARG+ 78 4.30 20 0.41 0.61 +++++++++++*++++++++ # peak 755 # SUP 2.78 HN CYS 53 - QB ALA 55 # SUP 1.27 Upper HN LEU 45 - HG LEU 45 4.31 12 0.16 0.39 ++ ++ +* ++ + + ++ # peak 785 # SUP 6.04 Upper HN TYR 59 - HB2 PHE 60 4.88 10 0.16 0.59 ++ + + +*+ +++ # peak 821 # SUP 7.30 Upper QD2 LEU 45 - HN GLY 49 2.94 14 0.24 0.62 +++ ++* ++ + + ++++ # peak 868 # SUP 1.73 Upper HA PRO 46 - HN GLY 49 5.24 12 0.22 0.49 * + + ++++ + ++++ # peak 871 # SUP 2.08 Upper HA GLU- 40 - HN PHE 41 3.27 11 0.13 0.37 ++ + +++ +*+ + + # peak 931 # SUP 2.99 Upper HN PHE 41 - HG3 ARG+ 78 4.43 17 0.25 0.54 +++ ++++++++++ + +*+ # peak 934 # SUP 2.48 Upper HN PHE 41 - HB3 GLN 81 4.94 11 0.13 0.39 ++++++ * ++++ # peak 936 # SUP 1.06 Upper HE ARG+ 58 - HB2 PHE 60 4.49 18 0.35 0.62 +*++++ ++++++++++ ++ # peak 1172 # SUP 0.99 HB3 CYS 53 - HE ARG+ 58 # SUP 0.21 Upper HN GLU- 40 - HN LEU 79 5.05 17 0.20 0.37 +++++ +++++++* ++ ++ # peak 1292 # SUP 0.86 Upper HA GLU- 40 - HG2 LYS+ 80 4.08 10 0.11 0.40 +++ + + + * +++ # peak 279 # SUP 1.82 HA GLU- 40 - HD2 LYS+ 80 # SUP 1.86 HA GLU- 40 - HG3 LYS+ 80 # SUP 2.00 Upper HB3 SER 72 - HB3 LYS+ 73 3.34 18 0.25 0.52 ++ +++++++ ++*++++++ # peak 638 # SUP 2.45 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.23 HA SER 72 - HB3 LYS+ 73 # SUP 3.15 HA SER 72 - HB3 LYS+ 76 # SUP 0.53 Upper HA LYS+ 67 - HD3 LYS+ 67 4.24 8 0.07 0.21 ++ + + + + * + # peak 714 # SUP 5.17 Upper HA GLU- 40 - HD3 LYS+ 80 4.34 12 0.14 0.32 + ++++++ + + ++ * # peak 727 # SUP 1.82 Upper HA LEU 66 - HB3 LYS+ 67 4.75 20 0.75 0.85 ++++++++++*+++++++++ # peak 944 # SUP 0.02 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.42 9 0.13 0.43 +++ + +++* + # peak 1201 # SUP 2.19 HB2 ARG+ 52 - QB ALA 55 # SUP 2.03 Upper HG LEU 45 - HB3 LEU 50 3.43 14 0.24 0.49 ++ ++++ * +++++++ # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 3.96 20 0.65 0.74 ++++++++++++++++++*+ # peak 1405 # SUP 5.34 HA LEU 79 - HA GLN 81 # SUP 2.18 Upper HB3 PHE 70 - HB2 HIS 75 4.23 7 0.10 0.32 ++ + + + * + # peak 1506 # SUP 2.07 HE3 LYS+ 67 - HB3 PHE 70 # SUP 1.10 HB3 HIS 69 - HB3 PHE 70 # SUP 4.66 HB3 PHE 70 - HB3 HIS 75 # SUP 0.99 Upper HB3 LYS+ 67 - HB3 PHE 70 4.94 17 0.30 0.50 +++++++ ++ +++++* ++ # peak 1507 # SUP 2.26 Upper HA PHE 70 - QE PHE 70 3.80 20 0.58 0.67 +++++++++++++++++++* # peak 1512 # SUP 4.77 Upper HA PHE 60 - HB ILE 61 5.11 20 0.33 0.61 ++++++++++++++++++*+ # peak 1577 # SUP 3.95 HA TYR 59 - HB ILE 61 # SUP 1.27 Upper HB3 PHE 41 - HN LEU 50 4.27 18 0.20 0.34 +++++ +++++*+ ++++++ # peak 1616 # SUP 3.00 HB2 PHE 41 - HN LEU 50 # SUP 3.50 Upper HN GLU- 40 - HB3 PHE 41 4.76 17 0.22 0.46 +++++ +++++ ++ *++++ # peak 1618 # SUP 2.32 HN GLU- 40 - HB2 PHE 41 # SUP 1.40 Upper HB2 ASP- 42 - HG LEU 45 5.03 6 0.08 0.35 ++ ++* + # peak 1701 # SUP 2.92 Upper HB3 ASP- 42 - HB2 LEU 45 5.37 8 0.09 0.24 + + + ++* + + # peak 1705 # SUP 3.86 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.73 10 0.11 0.39 ++ ++ + +++ + * # peak 1730 # SUP 2.54 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.57 10 0.14 0.52 +++ + + + +* ++ # peak 1731 # SUP 3.55 Upper HB2 ARG+ 52 - HB3 TYR 59 5.25 16 0.31 0.70 ++++ + + +++++ ++++* # peak 1768 # SUP 2.17 HG LEU 50 - HB3 TYR 59 # SUP 0.18 Upper HB3 PRO 46 - HB2 TYR 59 5.50 15 0.21 0.38 +++ +++++++*+ ++ + # peak 1771 # SUP 3.32 Upper HD2 ARG+ 58 - HB2 TYR 59 3.38 16 0.64 1.14 +++ ++ ++++++ *+++ + # peak 1772 # SUP 5.33 HB2 TYR 59 - HB2 PHE 60 # SUP 5.41 Upper HA LEU 45 - HB2 TYR 59 5.32 16 0.23 0.49 +++ *+ ++++++ ++++ + # peak 1779 # SUP 3.08 Upper HN PHE 60 - HB3 ASN 65 4.11 20 0.52 0.80 +++*++++++++++++++++ # peak 1787 # SUP 1.59 Upper QD PHE 60 - HB3 ASN 65 3.73 14 0.13 0.23 ++ ++++++ + ++* ++ # peak 1790 # SUP 3.90 Upper HB3 LYS+ 73 - HB3 ASP- 74 4.93 6 0.05 0.24 * + + + ++ # peak 1833 # SUP 3.90 HB3 ASP- 74 - HB3 LYS+ 77 # SUP 0.81 HB3 ASP- 74 - HB3 LYS+ 76 # SUP 1.61 Upper HB3 LYS+ 73 - HB2 ASP- 74 5.04 8 0.09 0.25 + ++ + * ++ + # peak 1834 # SUP 3.90 HB2 ASP- 74 - HB3 LYS+ 77 # SUP 1.07 HB2 ASP- 74 - HB3 LYS+ 76 # SUP 1.15 Upper HD2 ARG+ 58 - QD TYR 59 4.13 7 0.11 0.50 * + ++++ + # peak 88 # SUP 6.05 QD TYR 59 - HB2 PHE 60 # SUP 5.21 Upper QD TYR 59 - HG2 ARG+ 78 4.99 7 0.12 0.56 + * + ++++ # peak 91 # SUP 0.68 Upper QD TYR 59 - HA ARG+ 78 5.50 6 0.06 0.32 ++ +++ * # peak 95 # SUP 0.75 HA1 GLY 47 - QD TYR 59 # SUP 0.23 QD TYR 59 - HA HIS 75 # SUP 0.02 Upper QE PHE 60 - HN LEU 66 4.87 20 0.30 0.64 +++++++++++++++++*++ # peak 148 # SUP 2.91 Upper HB3 TYR 59 - QE PHE 60 5.24 13 0.29 0.72 + ++++++ + *++ ++ # peak 154 # SUP 7.33 QE PHE 60 - HB2 HIS 69 # SUP 1.50 Upper QE PHE 60 - HG LEU 66 5.05 6 0.09 0.57 + +++ + * # peak 157 # SUP 2.62 QE PHE 60 - QD1 ILE 61 # SUP 3.79 Upper HN LEU 66 - QE PHE 70 4.77 20 0.32 0.48 ++++++++++++++++++*+ # peak 166 # SUP 3.00 Upper HB2 PHE 60 - HZ PHE 70 5.21 17 0.32 0.54 ++*++++ ++++++ ++++ # peak 180 # SUP 1.98 HB3 CYS 53 - HZ PHE 70 # SUP 0.67 Upper QD1 LEU 50 - QE TYR 59 5.50 10 0.11 0.27 ++* + + ++++ + # peak 227 # SUP 2.17 QE TYR 59 - HG LEU 66 # SUP 0.34 Upper QD1 LEU 45 - QE TYR 59 4.75 6 0.06 0.35 + * + ++ + # peak 228 # SUP 0.75 Angle PHI PHE 41 238.00 286.00 6 4.44 15.63 + + + + + * Angle PSI HIS 51 112.00 150.00 8 4.26 8.75 + + ++ + ++* Angle PHI TYR 59 206.00 254.00 17 12.43 20.83 +++ *+ +++++++++++ + Angle PSI TYR 59 122.00 168.00 18 9.77 16.64 ++++++++++++ *+++++ Angle PHI PHE 60 220.00 256.00 10 5.19 13.52 +++ + + +*+ ++ Angle PSI THR 64 309.00 329.00 10 5.58 13.36 ++ ++ ++ +* ++ Angle PSI ASN 65 309.00 335.00 7 3.34 8.30 ++* + + + + Angle PSI LYS+ 76 310.00 330.00 10 5.46 13.59 ++*++ +++ + + Angle PSI LYS+ 77 308.00 328.00 8 3.97 10.47 +* + + ++ + + Angle PHI ARG+ 78 287.00 307.00 9 4.83 9.79 + +++ ++*+ + Angle PSI ARG+ 78 312.00 332.00 9 4.03 6.80 + + + + +++ + * 73 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.32 +/- 0.39 A (0.94..2.15 A) Average heavy atom RMSD to mean : 1.94 +/- 0.42 A (1.44..2.86 A)