Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.13 35 10.0 0.75 5 7.6 0.35 11 148.5 15.24 2 6.19 44 10.8 0.72 7 9.5 0.36 8 122.0 10.14 3 6.85 41 11.4 0.78 5 9.1 0.31 8 100.2 13.78 4 6.96 34 10.8 0.75 6 9.4 0.34 5 107.0 14.50 5 7.00 39 12.0 0.73 5 8.9 0.32 5 97.7 11.58 6 7.04 35 10.5 0.74 10 9.2 0.28 10 112.4 11.10 7 7.11 40 11.4 0.76 4 8.2 0.42 9 129.1 14.36 8 7.17 42 12.3 1.03 5 9.2 0.28 4 94.4 9.51 9 7.26 39 11.2 0.98 6 9.7 0.27 7 114.5 11.70 10 7.28 34 11.3 0.81 5 10.1 0.30 8 102.0 9.52 11 7.47 35 12.3 0.84 6 8.2 0.32 7 106.3 9.47 12 7.48 39 11.8 0.65 4 9.9 0.29 14 156.5 13.05 13 7.51 32 11.2 0.88 10 10.9 0.26 7 102.9 7.87 14 7.70 34 11.8 0.83 6 9.0 0.37 12 147.7 10.54 15 7.76 40 12.6 0.87 9 10.3 0.27 13 127.0 8.18 16 7.77 42 12.7 0.80 4 9.1 0.24 6 107.4 9.84 17 7.78 40 11.4 0.84 6 12.1 0.28 9 121.2 10.67 18 7.82 35 11.8 0.76 3 9.8 0.28 8 126.0 10.73 19 7.84 36 11.4 0.85 7 10.2 0.36 9 127.1 13.36 20 8.06 39 11.4 0.72 7 9.1 0.40 13 151.1 17.69 Ave 7.31 38 11.5 0.80 6 9.5 0.32 9 120.1 11.64 +/- 0.51 3 0.7 0.09 2 1.0 0.05 3 18.5 2.48 Min 6.13 32 10.0 0.65 3 7.6 0.24 4 94.4 7.87 Max 8.06 44 12.7 1.03 10 12.1 0.42 14 156.5 17.69 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 HG2 PRO 86 - HN TYR 87 4.80 9 0.08 0.19 ++ ++ ++ + +* # peak 255 # SUP 3.22 Upper HN GLU- 40 - HB3 LYS+ 77 4.08 7 0.06 0.19 + + * + + ++ # peak 272 # SUP 0.95 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.99 Upper HN PHE 60 - HB ILE 61 4.87 19 0.29 0.45 +++++++++++*++ +++++ # peak 325 # SUP 5.36 HG3 PRO 46 - HN PHE 60 # SUP 1.09 Upper HN ASN 65 - QG2 THR 68 4.64 11 0.18 0.48 + + ++ + +++++ * # peak 421 # SUP 2.45 Upper HB3 TYR 59 - HN ILE 61 5.05 20 0.44 0.62 +++++++*++++++++++++ # peak 461 # SUP 3.51 Upper HB2 CYS 53 - HN ALA 57 5.37 6 0.09 0.37 + + + + * + # peak 477 # SUP 1.50 Upper HG2 LYS+ 77 - HN LEU 79 4.14 18 0.29 0.47 ++++++++++ +++*++ ++ # peak 578 # SUP 3.55 Upper HG3 ARG+ 78 - HN LEU 79 4.70 16 0.19 0.37 ++++ + ++++ +++++*+ # peak 582 # SUP 5.90 Upper HN ARG+ 58 - HG3 ARG+ 58 4.40 6 0.05 0.19 + *+ ++ + # peak 651 # SUP 4.59 Upper HN ARG+ 52 - HA TYR 59 5.24 11 0.16 0.63 ++ ++++ ++ +*+ # peak 746 # SUP 1.09 Upper HN CYS 53 - HG2 ARG+ 78 4.68 15 0.21 0.51 + + + ++++* + ++++++ # peak 755 # SUP 2.35 HN CYS 53 - QB ALA 55 # SUP 1.40 Upper HB3 ASP- 42 - HN LEU 45 5.50 7 0.06 0.27 ++ + *+ + + # peak 791 # SUP 5.12 Upper HN ASP- 44 - HG LEU 45 5.34 7 0.10 0.37 ++ + + * + + # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.50 8 0.12 0.53 + *+ ++ ++ + # peak 873 # SUP 2.51 Upper QD PHE 60 - HN ASP- 62 5.50 6 0.08 0.25 ++ + ++* # peak 888 # SUP 5.64 Upper HN PHE 41 - HG2 LYS+ 77 5.27 6 0.07 0.32 + ++ + +* # peak 938 # SUP 2.48 HN PHE 41 - HG2 ARG+ 78 # SUP 1.65 Upper HN HIS 69 - HZ PHE 70 5.48 10 0.12 0.31 ++ * ++ + + + + + # peak 1234 # SUP 4.54 Upper HN ASN 65 - HB3 LEU 66 5.50 8 0.06 0.24 + + ++ + + *+ # peak 1512 # SUP 5.24 HN ASN 65 - HB3 LYS+ 67 # SUP 0.96 Upper HA GLU- 40 - HG3 ARG+ 78 3.93 6 0.06 0.25 + + + *+ + # peak 277 # SUP 2.44 Upper QD2 LEU 54 - HB3 LEU 66 4.20 7 0.10 0.51 + + + +++ * # peak 523 # SUP 5.39 Upper HB2 PHE 60 - HB3 ASN 65 2.78 12 0.11 0.26 ++ +++ + +++ ++ * # peak 553 # SUP 6.20 Upper HB3 SER 72 - HB3 LYS+ 73 3.80 16 0.23 0.49 * +++++++++ ++++ ++ # peak 638 # SUP 2.27 HA SER 72 - HB3 LYS+ 73 # SUP 3.34 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.70 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.90 Upper HB2 LEU 54 - HB3 LEU 66 3.55 6 0.07 0.38 + + + +*+ # peak 1109 # SUP 5.82 HB3 LEU 54 - HB3 LEU 66 # SUP 5.81 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.88 12 0.21 0.51 +++ ++ ++ +* +++ # peak 1201 # SUP 2.15 Upper HG LEU 45 - HB3 LEU 50 3.89 12 0.26 0.98 ++ +++ * + + ++++ # peak 1256 # SUP 5.60 Upper HG LEU 45 - QD2 LEU 50 4.62 7 0.07 0.26 + + + + + * + # peak 1260 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.95 20 0.51 0.84 ++++++++++++++++*+++ # peak 1349 # SUP 5.31 Upper HA LEU 79 - HA LYS+ 80 4.50 20 0.16 0.18 +++++++++++++++*++++ # peak 1405 # SUP 5.29 HA LEU 79 - HA GLN 81 # SUP 1.70 Upper HB3 HIS 69 - HB3 PHE 70 4.81 18 0.21 0.43 +++ ++++++++++*++++ # peak 1506 # SUP 6.33 Upper HA PHE 70 - QE PHE 70 4.32 20 0.51 0.68 ++++*+++++++++++++++ # peak 1512 # SUP 5.79 Upper HG12 ILE 61 - HA ASP- 62 5.50 13 0.14 0.32 +++ +*++++ ++ ++ # peak 1583 # SUP 3.83 Upper HN GLU- 40 - HB2 PHE 41 5.41 7 0.08 0.27 + + +++ * + # peak 1618 # SUP 1.77 HN GLU- 40 - HB3 PHE 41 # SUP 2.20 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 6 0.07 0.25 * + ++ ++ # peak 1705 # SUP 4.75 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.19 15 0.18 0.33 ++ ++++ ++++++*++ # peak 1731 # SUP 2.92 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.45 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 11 0.24 0.78 + * ++ ++ ++++ + # peak 1768 # SUP 2.07 HG LEU 50 - HB3 TYR 59 # SUP 1.07 Upper HD2 ARG+ 58 - HB2 TYR 59 3.84 14 0.22 0.78 + + +++ +*+++ ++++ # peak 1772 # SUP 5.24 HB2 CYS 53 - HB2 TYR 59 # SUP 2.66 HB2 TYR 59 - HB2 PHE 60 # SUP 3.06 Upper HD2 ARG+ 58 - HB3 TYR 59 4.07 10 0.13 0.47 + +++ ++ ++ + * # peak 1773 # SUP 5.41 HB3 TYR 59 - HB2 PHE 60 # SUP 5.35 HB2 CYS 53 - HB3 TYR 59 # SUP 2.64 Upper HA TYR 59 - HB3 ASN 65 4.41 18 0.39 0.83 ++ ++++ +++++*++++++ # peak 1781 # SUP 1.84 Upper HN ASP- 62 - HB2 ASN 65 5.50 12 0.14 0.32 ++ ++ + * +++ + ++ # peak 1792 # SUP 0.75 Upper HB3 PHE 41 - HB3 ASP- 42 3.87 20 0.79 1.03 +++++++*++++++++++++ # peak 1836 # SUP 3.33 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.71 Upper HA ASP- 62 - HE1 HIS 75 5.50 7 0.06 0.22 * + ++ + + + # peak 50 # SUP 0.75 HA HIS 75 - HE1 HIS 75 # SUP 0.74 Upper HA2 GLY 49 - QD TYR 59 5.50 9 0.19 0.77 + +++ ++ +* + # peak 86 # SUP 1.11 Upper HE1 HIS 69 - QD PHE 70 5.50 6 0.06 0.28 * ++++ + # peak 135 # SUP 1.93 Upper QE PHE 60 - HN LEU 66 5.50 12 0.13 0.32 ++ + +++ + * ++++ # peak 148 # SUP 1.97 Upper QE PHE 60 - HG LEU 66 5.50 6 0.13 0.59 +* + + + + # peak 157 # SUP 2.32 QE PHE 60 - QD1 ILE 61 # SUP 4.00 Upper HA LYS+ 67 - HZ PHE 70 5.07 19 0.35 0.76 ++ ++++++++++++++*++ # peak 178 # SUP 5.21 HA PHE 70 - HZ PHE 70 # SUP 4.99 Upper QD1 LEU 66 - HZ PHE 70 5.50 7 0.07 0.24 + * + + + + + # peak 182 # SUP 4.52 Angle PSI PHE 41 114.00 136.00 20 9.06 13.05 +++++++++++*++++++++ Angle PHI ASP- 42 231.00 279.00 6 3.74 8.42 + + * + + + Angle PSI LEU 54 313.00 343.00 9 4.98 11.10 + *+ + ++++ + Angle PHI ALA 55 283.00 303.00 6 3.39 8.99 + * + + ++ Angle PSI PHE 60 142.00 176.00 18 9.08 14.71 ++ ++++++++++++ +++* Angle PHI THR 64 280.00 300.00 14 6.27 10.14 +*+ +++ ++ ++++ + + Angle PSI THR 64 309.00 329.00 6 4.67 17.69 + + +++ * Angle PSI LYS+ 67 317.00 337.00 9 4.26 10.16 ++ + + ++ +* + Angle PHI HIS 69 285.00 305.00 11 4.39 10.73 + + ++ + ++++* + Angle PSI PHE 70 329.00 5.00 6 4.48 15.24 * +++ + + Angle PSI LYS+ 77 308.00 328.00 7 3.51 8.68 + + + ++* + 47 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.15 +/- 0.23 A (0.69..1.52 A) Average heavy atom RMSD to mean : 1.80 +/- 0.15 A (1.63..2.21 A)