Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.56 38 9.4 0.53 4 7.7 0.25 5 88.8 14.42 2 4.99 29 8.6 0.59 4 7.6 0.49 7 106.0 16.65 3 5.02 29 7.5 0.38 7 8.4 0.47 8 107.7 15.83 4 5.19 36 9.2 0.62 4 8.3 0.36 6 93.3 15.47 5 5.32 33 8.2 0.59 6 8.2 0.42 6 96.3 13.38 6 5.34 31 8.5 0.60 7 8.9 0.43 8 97.8 13.06 7 5.37 38 9.5 0.58 9 8.6 0.37 7 102.3 14.37 8 5.47 39 9.9 0.47 5 8.1 0.41 8 106.6 15.89 9 5.58 40 10.8 0.68 2 7.3 0.40 8 90.6 14.46 10 5.64 37 11.1 0.56 4 8.7 0.25 5 88.2 11.27 11 5.66 44 10.6 0.55 5 9.1 0.32 8 88.0 11.98 12 5.69 34 9.8 0.59 4 7.8 0.40 5 102.2 15.05 13 5.78 35 9.6 0.63 3 8.4 0.38 6 101.8 20.41 14 5.79 28 9.1 0.79 7 7.1 0.43 6 92.0 15.06 15 5.81 42 9.9 0.44 9 9.6 0.39 7 95.4 13.26 16 5.81 40 9.2 0.49 7 9.0 0.48 8 98.4 18.24 17 5.83 34 10.4 0.94 2 5.9 0.45 7 95.2 16.16 18 5.84 29 8.9 0.81 2 7.3 0.40 7 108.7 14.69 19 5.90 38 10.2 0.55 5 9.2 0.33 6 110.6 18.47 20 5.91 39 10.7 0.66 7 8.6 0.39 5 82.3 17.73 Ave 5.53 36 9.6 0.60 5 8.2 0.39 7 97.6 15.29 +/- 0.36 5 0.9 0.13 2 0.8 0.06 1 7.8 2.20 Min 4.56 28 7.5 0.38 2 5.9 0.25 5 82.3 11.27 Max 5.91 44 11.1 0.94 9 9.6 0.49 8 110.6 20.41 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 60 - HN ASN 65 5.50 10 0.15 0.56 + + + ++ + + * ++ # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 Upper HN ASN 65 - QG2 THR 68 4.68 10 0.12 0.38 + +++++ +* ++ # peak 421 # SUP 2.13 Upper HN ASP- 62 - HN ASN 65 5.30 10 0.21 0.56 + * + +++ ++++ # peak 422 # SUP 2.95 Upper HN ILE 61 - HG13 ILE 61 4.61 9 0.09 0.24 + + ++ *+ + + + # peak 456 # SUP 8.07 Upper HB3 TYR 59 - HN ILE 61 5.10 16 0.31 0.60 +++ +*++ ++ +++++ ++ # peak 461 # SUP 4.06 Upper HB3 LYS+ 67 - HN HIS 69 5.36 6 0.05 0.23 +++ + + * # peak 492 # SUP 6.31 Upper QD1 LEU 66 - HN HIS 69 3.39 19 0.45 0.68 ++++++++*++++++++ ++ # peak 494 # SUP 4.17 Upper HN HIS 75 - HB3 LYS+ 76 4.10 14 0.13 0.30 +++++ +*+ + + +++ + # peak 519 # SUP 4.30 HN HIS 75 - HB3 LYS+ 77 # SUP 4.38 Upper HN LEU 50 - HE ARG+ 52 5.50 7 0.07 0.25 ++ + + + + * # peak 604 # SUP 0.57 Upper HB2 SER 72 - HN LYS+ 76 5.50 6 0.05 0.18 ++ * + ++ # peak 619 # SUP 2.72 Upper HN SER 72 - HA HIS 75 5.50 8 0.11 0.43 ++ ++ * +++ # peak 634 # SUP 2.41 Upper QG2 ILE 61 - HN LEU 66 4.49 14 0.21 0.94 ++ ++++ ++ +++*++ # peak 713 # SUP 1.86 Upper HN LEU 66 - HA LYS+ 67 4.56 20 0.25 0.33 +++++++++++++++++++* # peak 716 # SUP 6.45 HN LEU 66 - HA PHE 70 # SUP 3.05 Upper HN LEU 66 - QD1 LEU 66 3.23 9 0.17 0.81 + + + ++ + + *+ # peak 722 # SUP 6.68 Upper HN ARG+ 52 - HG LEU 66 4.63 13 0.15 0.37 + ++ + *+ + ++++++ # peak 737 # SUP 2.00 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HA TYR 59 5.29 15 0.28 0.58 + ++++* ++++ +++ ++ # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.72 11 0.10 0.23 + ++ + +++* +++ # peak 755 # SUP 1.82 HN CYS 53 - HG2 ARG+ 78 # SUP 1.42 Upper HG LEU 54 - HN ALA 55 5.18 8 0.09 0.34 + +++ ++* + # peak 799 # SUP 5.68 Upper HN ASP- 44 - HG LEU 45 5.38 7 0.06 0.18 ++ +++ + * # peak 844 # SUP 3.65 Upper HA PRO 46 - HN GLY 49 5.50 11 0.12 0.47 + +++ + * +++ ++ # peak 871 # SUP 2.07 Upper HE ARG+ 58 - HB2 PHE 60 4.93 13 0.20 0.53 ++ + *++++++ + ++ # peak 1172 # SUP 0.72 Upper HE ARG+ 58 - HN ASP- 62 5.49 19 0.23 0.40 ++ ++++++*++++++++++ # peak 1334 # SUP 1.25 Upper HB3 SER 63 - QG2 THR 64 3.72 12 0.13 0.31 * + ++ +++++ +++ # peak 19 # SUP 0.34 QG2 THR 64 - HA THR 68 # SUP 0.16 QG2 THR 64 - HA LYS+ 67 # SUP 0.02 Upper HD3 ARG+ 71 - HG3 LYS+ 73 2.95 6 0.07 0.23 *++ +++ # peak 477 # SUP 1.26 HB2 LEU 54 - HD3 ARG+ 71 # SUP 1.70 HB3 LEU 54 - HD3 ARG+ 71 # SUP 1.53 Upper HB3 SER 72 - HB3 LYS+ 73 3.64 18 0.19 0.36 +++++++*++++ ++++ ++ # peak 638 # SUP 2.52 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.95 Upper QD1 LEU 54 - HG3 ARG+ 71 4.30 7 0.08 0.16 +++ *+ + + # peak 877 # SUP 1.49 Upper HA LEU 66 - HB3 LYS+ 67 5.18 20 0.29 0.37 +++++++++++++++++++* # peak 944 # SUP 5.69 Upper HD2 PRO 46 - HB2 ARG+ 52 4.92 9 0.15 0.53 +++ + + ++ +* # peak 956 # SUP 0.73 Upper HB2 LEU 54 - HG3 ARG+ 71 3.60 18 0.22 0.50 +++++ +++*+++++++++ # peak 1112 # SUP 3.92 HB3 LEU 54 - HG3 ARG+ 71 # SUP 4.17 Upper QD2 LEU 66 - HB3 LYS+ 67 5.20 10 0.18 0.47 + + +++++* ++ # peak 1167 # SUP 5.22 Upper HA ARG+ 52 - HG2 ARG+ 78 5.50 13 0.16 0.37 +++ +++ + * +++ ++ # peak 1210 # SUP 0.99 HA ARG+ 52 - QB ALA 55 # SUP 0.71 Upper HG LEU 45 - HB3 LEU 50 3.74 14 0.12 0.20 ++ ++++*+++ + ++ + # peak 1256 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 4.32 20 0.31 0.35 ++++++++++*+++++++++ # peak 1405 # SUP 5.26 HA LEU 79 - HA GLN 81 # SUP 2.03 Upper HG12 ILE 61 - HA ASP- 62 5.50 7 0.14 0.79 + + + + *+ + # peak 1583 # SUP 3.78 Upper HB2 PHE 41 - HN LEU 50 4.66 9 0.09 0.19 + + +++ +*+ + # peak 1616 # SUP 3.36 HB3 PHE 41 - HN LEU 50 # SUP 3.24 Upper HB2 ASP- 42 - HB2 LEU 45 5.50 7 0.06 0.20 ++* ++ + + # peak 1692 # SUP 4.74 HB2 LEU 45 - HB3 TYR 59 # SUP 2.86 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 8 0.08 0.20 + + +*+ + ++ # peak 1705 # SUP 3.87 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.98 16 0.12 0.21 ++++++++*+ +++ +++ # peak 1731 # SUP 3.62 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 7 0.07 0.23 + * ++ +++ # peak 1768 # SUP 1.96 Upper HD2 ARG+ 58 - HB2 TYR 59 3.69 7 0.07 0.48 + + * + +++ # peak 1772 # SUP 5.19 Upper HD2 ARG+ 58 - HB3 TYR 59 3.90 8 0.11 0.43 + ++ ++* ++ # peak 1773 # SUP 5.94 HB3 TYR 59 - HB3 ASP- 62 # SUP 2.03 HB3 TYR 59 - HB2 PHE 60 # SUP 7.31 Upper HA LEU 45 - HB2 TYR 59 5.50 10 0.11 0.33 +++ + ++ ++ *+ # peak 1779 # SUP 1.72 Upper HN PHE 60 - HB3 ASN 65 4.48 6 0.06 0.25 + + + *+ + # peak 1787 # SUP 1.59 Upper HB3 TYR 59 - QD PHE 60 4.37 12 0.13 0.30 + * + ++ ++ +++ ++ # peak 109 # SUP 6.57 QD PHE 60 - HB2 HIS 69 # SUP 1.37 Upper QE PHE 60 - HG LEU 66 4.95 12 0.17 0.42 + + ++*+ ++ ++++ # peak 157 # SUP 2.13 QE PHE 60 - QD1 ILE 61 # SUP 3.64 Upper HB2 CYS 53 - HZ PHE 70 4.92 16 0.17 0.37 +++ +++++++* ++++ + # peak 179 # SUP 0.92 HB2 PHE 60 - HZ PHE 70 # SUP 1.13 HB3 HIS 69 - HZ PHE 70 # SUP 2.61 HB2 TYR 59 - HZ PHE 70 # SUP 1.43 HZ PHE 70 - HB3 HIS 75 # SUP 0.38 Upper HB3 CYS 53 - HZ PHE 70 5.11 14 0.26 0.63 + + +++++++* ++++ # peak 180 # SUP 1.68 HB2 PHE 60 - HZ PHE 70 # SUP 1.13 Angle PSI LEU 54 313.00 343.00 9 5.17 8.64 + + ++ + ++* + Angle PHI ALA 55 283.00 303.00 11 5.44 8.47 ++ ++ ++ ++*+ + Angle PSI PHE 60 142.00 176.00 20 14.68 20.41 ++++++++++++*+++++++ Angle PSI THR 64 309.00 329.00 11 6.54 14.80 + + ++ *++ ++++ Angle PHI LEU 66 285.00 305.00 11 4.51 10.78 + + + ++ + + + *++ Angle PSI LEU 66 307.00 327.00 12 4.91 8.08 *++++++ ++ ++ + Angle PHI LYS+ 67 285.00 305.00 14 7.13 13.32 + *+++++ ++ + ++ ++ Angle PHI THR 68 284.00 304.00 14 7.59 15.83 +*++++ ++++ ++++ Angle PSI HIS 69 311.00 331.00 8 4.40 9.26 + ++ + +* + + 47 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 0.94 +/- 0.16 A (0.63..1.23 A) Average heavy atom RMSD to mean : 1.46 +/- 0.13 A (1.23..1.66 A)