Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.80 30 24.7 0.93 10 12.1 0.44 10 140.9 21.88 2 15.92 32 27.2 1.13 10 12.8 0.45 12 124.0 16.05 3 16.05 39 25.7 0.95 10 11.9 0.35 12 157.2 18.68 4 16.55 31 26.2 0.93 12 11.4 0.43 15 166.0 23.43 5 16.69 37 25.6 0.91 14 13.4 0.41 12 157.4 19.97 6 16.74 37 25.7 0.91 14 13.3 0.42 12 150.2 17.00 7 16.87 37 28.6 0.85 16 14.1 0.51 15 169.2 14.68 8 16.92 31 25.6 0.98 15 13.5 0.42 15 184.2 24.12 9 17.12 37 27.0 0.96 13 12.3 0.32 11 138.0 17.59 10 17.27 35 26.3 1.19 11 12.9 0.34 15 190.6 23.69 11 17.51 30 24.9 1.13 10 13.2 0.51 9 134.1 25.54 12 17.77 29 25.2 0.96 11 14.3 0.40 18 198.2 20.91 13 17.97 38 28.8 0.90 11 14.5 0.39 11 166.0 23.91 14 18.35 40 27.0 1.16 10 13.1 0.48 15 178.9 16.29 15 18.71 38 28.2 0.98 15 15.7 0.43 18 201.5 23.33 16 18.96 43 27.9 0.99 14 14.0 0.34 16 160.8 20.98 17 18.97 41 30.0 0.87 12 13.6 0.47 14 168.7 19.91 18 19.11 40 29.2 0.89 14 14.8 0.46 12 172.2 23.31 19 19.59 41 28.1 1.05 17 15.6 0.43 15 188.5 19.17 20 19.73 40 29.6 1.02 16 14.3 0.48 20 199.6 17.89 Ave 17.63 36 27.1 0.98 13 13.5 0.42 14 167.3 20.42 +/- 1.20 4 1.6 0.10 2 1.1 0.05 3 22.0 3.09 Min 15.80 29 24.7 0.85 10 11.4 0.32 9 124.0 14.68 Max 19.73 43 30.0 1.19 17 15.7 0.51 20 201.5 25.54 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 QG2 THR 68 - HN PHE 70 4.06 6 0.23 0.66 +* ++ + + # peak 242 # SUP 2.57 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 70 - HG3 ARG+ 71 4.45 9 0.27 0.55 + + +++ *+ ++ # peak 247 # SUP 3.51 HN THR 64 - HB3 LEU 66 # SUP 0.34 Upper HN LEU 54 - HG3 ARG+ 71 4.30 16 0.42 0.78 + *++ ++++ ++ ++++++ # peak 393 # SUP 2.11 Upper HB3 TYR 59 - HN ILE 61 4.57 20 0.59 0.80 ++++++++*+++++++++++ # peak 461 # SUP 3.38 Upper HN ILE 61 - QD1 ILE 61 4.47 8 0.19 0.50 + +++* + + + # peak 462 # SUP 5.81 Upper HB3 LYS+ 67 - HN HIS 69 4.81 6 0.26 0.56 + ++ +* + # peak 492 # SUP 5.58 Upper HN ASP- 42 - QD2 LEU 45 2.88 13 0.45 1.05 ++ +++ + ++ + ++*+ # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 76 3.68 20 0.43 0.68 *+++++++++++++++++++ # peak 519 # SUP 4.68 HN HIS 75 - HB3 LYS+ 77 # SUP 4.23 Upper HG LEU 79 - HN LYS+ 80 4.52 6 0.13 0.56 + + + + * + # peak 550 # SUP 6.59 Upper HB3 ASN 65 - HN LYS+ 67 4.92 10 0.28 0.64 + *+ ++ + ++ ++ # peak 569 # SUP 2.76 Upper HN LEU 79 - HG LEU 79 3.80 8 0.21 0.50 +* + + ++++ # peak 585 # SUP 7.79 Upper HG3 ARG+ 71 - HN SER 72 4.24 20 0.41 0.54 +++++++++++++*++++++ # peak 626 # SUP 5.18 Upper HN ARG+ 58 - HB2 PHE 60 4.90 13 0.34 0.55 ++ ++++ ++ +*++ + # peak 661 # SUP 3.20 HB3 CYS 53 - HN ARG+ 58 # SUP 1.04 Upper HN GLY 48 - HA1 GLY 49 4.41 14 0.36 0.81 +++* +++ ++ +++ ++ # peak 694 # SUP 3.87 Upper HN GLY 47 - HA1 GLY 49 5.25 19 0.67 1.19 +++++++++* +++++++++ # peak 707 # SUP 1.00 Upper HN LEU 66 - HA LYS+ 67 4.09 17 0.46 0.62 ++*+++ + +++++ +++++ # peak 716 # SUP 6.46 HN LEU 66 - HA THR 68 # SUP 1.79 HB3 SER 63 - HN LEU 66 # SUP 0.22 Upper HN ARG+ 52 - HN CYS 53 4.10 8 0.30 0.45 *++++ + ++ # peak 741 # SUP 3.60 Upper HN CYS 53 - QB ALA 55 4.24 19 0.53 0.92 +++++++++++*++++ +++ # peak 755 # SUP 3.04 HN CYS 53 - HG2 ARG+ 78 # SUP 1.90 Upper HN CYS 53 - HN ARG+ 58 4.47 9 0.22 0.70 + ++ + +++ *+ # peak 757 # SUP 0.74 HN LEU 50 - HN CYS 53 # SUP 0.47 Upper HN TYR 59 - HB2 PHE 60 4.80 12 0.38 0.98 +++ + + + + +*+++ # peak 821 # SUP 5.15 Upper QD2 LEU 45 - HN GLY 49 2.89 12 0.38 0.87 + ++ ++++ + + +* + # peak 868 # SUP 2.39 Upper HE ARG+ 58 - HN ASP- 62 4.93 16 0.48 0.70 ++++++*++ ++ +++++ # peak 1334 # SUP 1.59 Upper HN ASN 65 - HB3 LYS+ 67 5.48 6 0.24 0.47 + +*+++ # peak 1512 # SUP 1.17 Upper HA LYS+ 80 - HD3 LYS+ 80 4.13 9 0.23 0.44 ++++ + * + ++ # peak 218 # SUP 5.17 Upper HB2 PHE 60 - HB3 ASN 65 2.40 15 0.38 0.65 ++++*++ + +++ ++ ++ # peak 553 # SUP 3.84 Upper HB3 SER 72 - HB3 LYS+ 73 3.10 19 0.39 0.55 ++++++++++*+++++ +++ # peak 638 # SUP 2.71 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.90 HA SER 72 - HB3 LYS+ 73 # SUP 3.41 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.35 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.99 Upper HG LEU 45 - QD1 LEU 50 4.05 6 0.15 0.65 +++ +* + # peak 1341 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 3.67 20 0.89 0.99 +++++++++++++++*++++ # peak 1405 # SUP 5.24 HA LEU 79 - HA GLN 81 # SUP 1.72 HA LEU 54 - HA LEU 79 # SUP 0.54 Upper HB3 LYS+ 67 - HB3 PHE 70 4.58 15 0.36 0.57 +++ ++++ + ++++*++ # peak 1507 # SUP 2.46 Upper HN HIS 69 - HA PHE 70 4.55 18 0.41 0.68 ++++++++++ ++++*+++ # peak 1514 # SUP 4.53 Upper HA GLU- 40 - HD3 ARG+ 78 3.97 7 0.26 0.95 ++ + + ++ * # peak 1540 # SUP 1.59 Upper HA PHE 60 - HB ILE 61 4.74 20 0.61 0.90 +++++++++++*++++++++ # peak 1577 # SUP 4.51 HA TYR 59 - HB ILE 61 # SUP 3.15 Upper HG12 ILE 61 - HA ASP- 62 4.82 12 0.34 0.87 +++++++ + +* ++ # peak 1583 # SUP 3.81 Upper HB2 PHE 41 - HN LEU 50 3.96 9 0.33 0.79 + ++ + ++++ * # peak 1616 # SUP 2.69 HB3 PHE 41 - HN LEU 50 # SUP 3.46 Upper HN GLU- 40 - HB3 PHE 41 4.41 15 0.36 0.68 ++++ +++++*+++ + + # peak 1618 # SUP 2.41 HN GLU- 40 - HB2 PHE 41 # SUP 1.50 Upper HB2 ASP- 42 - HB3 LEU 50 4.67 7 0.15 0.40 *+++ + + + # peak 1701 # SUP 0.37 HB2 ASP- 42 - HG LEU 45 # SUP 3.00 Upper HB3 ASP- 42 - HB2 LEU 45 4.98 7 0.19 0.64 + + ++ +*+ # peak 1705 # SUP 3.83 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.24 16 0.63 1.16 +++++ ++ +++* +++++ # peak 1731 # SUP 3.39 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.83 Upper HD2 ARG+ 58 - HB2 TYR 59 3.14 11 0.35 0.88 ++ ++ * + ++ ++ + # peak 1772 # SUP 4.70 HB2 TYR 59 - HB2 PHE 60 # SUP 4.07 Upper HD2 ARG+ 58 - HB3 TYR 59 3.32 13 0.46 0.83 + +++ * ++++ +++ + # peak 1773 # SUP 5.03 HB3 TYR 59 - HB2 PHE 60 # SUP 5.49 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.02 Angle PHI PHE 41 238.00 286.00 11 7.42 19.70 + ++++ ++ +*++ Angle PSI PHE 41 114.00 136.00 9 4.29 10.95 +*+ + + ++++ Angle PSI ASP- 42 118.00 152.00 9 5.14 16.09 ++++*+ + + + Angle PSI PRO 46 122.00 150.00 9 6.13 16.13 + + ++*++ + + Angle PSI HIS 51 112.00 150.00 7 4.02 9.20 + + * + +++ Angle PHI CYS 53 265.00 307.00 13 7.20 14.08 +++++* + + +++ ++ Angle PHI LEU 54 289.00 309.00 6 3.17 9.32 + ++* + + Angle PHI ARG+ 58 210.00 254.00 12 5.72 12.28 +++++++ +++ *+ Angle PSI ARG+ 58 142.00 170.00 7 3.34 11.20 + ++* ++ + Angle PHI TYR 59 206.00 254.00 11 4.71 10.06 + +++ + +* ++ ++ Angle PSI TYR 59 122.00 168.00 8 3.81 11.56 + + ++ + *++ Angle PSI PHE 60 142.00 176.00 20 20.36 25.54 ++++++++++*+++++++++ Angle PHI ASN 65 287.00 307.00 10 4.60 9.25 + +++ + + ++ * + Angle PHI LEU 66 285.00 305.00 11 4.48 10.24 + +++ +++ ++*+ Angle PHI LYS+ 67 285.00 305.00 13 4.79 10.13 + ++++++ + ++ +*+ Angle PSI HIS 69 311.00 331.00 12 5.56 12.55 +++ +*++ ++ + + + Angle PHI LYS+ 76 285.00 305.00 6 3.36 8.75 + + + * + + Angle PSI LYS+ 76 310.00 330.00 15 7.15 12.05 + ++ ++ +++ *++++++ Angle PHI ARG+ 78 287.00 307.00 9 4.31 9.75 + + ++ *+ + + + Angle PSI ARG+ 78 312.00 332.00 6 2.84 8.85 ++ + *+ + Angle PSI LEU 79 310.00 330.00 7 2.72 11.48 ++ + + + + * 40 violated distance constraints. 21 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.42 +/- 0.30 A (0.89..2.29 A) Average heavy atom RMSD to mean : 2.16 +/- 0.30 A (1.64..2.84 A)