Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.15 36 10.0 0.94 5 6.7 0.25 6 92.7 7.64 2 5.20 41 11.6 0.95 2 7.8 0.30 4 80.8 8.15 3 5.22 33 9.4 0.91 7 7.8 0.36 3 70.6 8.88 4 5.41 36 9.9 0.96 5 8.1 0.40 6 82.1 8.51 5 5.62 34 11.0 0.94 3 8.2 0.40 4 77.4 7.69 6 5.72 33 10.0 0.91 5 9.5 0.37 4 71.7 7.28 7 5.73 33 10.3 0.86 7 9.1 0.38 6 91.5 9.39 8 5.74 37 11.0 0.94 6 8.6 0.36 6 86.3 8.18 9 5.79 36 10.4 0.95 6 8.7 0.37 5 90.6 8.37 10 5.88 34 10.2 0.92 7 9.2 0.41 3 65.4 7.43 11 5.90 33 10.3 0.93 5 9.3 0.26 8 96.0 7.81 12 5.94 36 10.5 0.93 5 9.0 0.30 5 98.7 7.99 13 5.98 26 10.0 0.80 8 8.5 0.38 3 94.1 9.78 14 6.00 46 11.7 0.95 6 8.5 0.28 7 102.9 8.13 15 6.04 43 11.6 0.92 7 8.2 0.36 3 70.2 7.53 16 6.08 35 10.7 0.97 5 8.8 0.36 5 92.3 8.18 17 6.16 34 10.0 0.86 9 9.5 0.38 6 87.9 9.29 18 6.20 36 10.0 0.93 5 10.4 0.37 8 95.7 11.96 19 6.30 41 11.2 0.92 5 9.7 0.37 3 89.6 8.62 20 6.42 37 10.6 0.97 8 10.6 0.40 6 86.5 7.88 Ave 5.82 36 10.5 0.92 6 8.8 0.35 5 86.2 8.43 +/- 0.35 4 0.6 0.04 2 0.9 0.05 2 10.2 1.04 Min 5.15 26 9.4 0.80 2 6.7 0.25 3 65.4 7.28 Max 6.42 46 11.7 0.97 9 10.6 0.41 8 102.9 11.96 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 HA VAL 84 - HN GLU- 85 3.50 6 0.05 0.14 * + + + + + # peak 18 # SUP 3.62 Upper QD2 LEU 54 - HN ALA 55 4.89 14 0.20 0.40 ++*+++ + ++++ ++ + # peak 27 # SUP 6.68 Upper HN ASP- 36 - HG2 PRO 37 4.36 13 0.18 0.30 ++++ ++*++ + + + + # peak 93 # SUP 4.64 Upper HN ASP- 36 - HB3 LEU 79 5.03 6 0.08 0.16 + + + *++ # peak 94 # SUP 1.13 Upper HN ASP- 36 - HB3 PRO 37 4.64 11 0.23 0.63 + + + * +++++++ # peak 95 # SUP 4.88 Upper HB3 GLU- 93 - HN ARG+ 94 4.18 7 0.06 0.21 + + + ++* + # peak 173 # SUP 4.56 Upper HN GLU- 90 - HG2 GLU- 93 4.37 11 0.12 0.41 + ++ + ++++ * ++ # peak 204 # SUP 3.02 Upper HN THR 64 - HA ASN 65 4.91 9 0.10 0.23 + + +* ++++ + # peak 248 # SUP 3.25 Upper HA PRO 86 - HN TYR 87 3.35 12 0.09 0.19 + ++ ++ +++* +++ # peak 251 # SUP 3.37 Upper HN TYR 87 - HB3 GLU- 91 4.13 12 0.19 0.51 +++++* ++++ + + # peak 267 # SUP 2.95 Upper HG3 PRO 46 - HN PHE 60 4.69 12 0.12 0.25 +++++ * + +++ + + # peak 325 # SUP 1.07 HN PHE 60 - HB ILE 61 # SUP 4.99 Upper HA HIS 51 - HN PHE 60 5.50 9 0.16 0.52 + ++ + + + + *+ # peak 328 # SUP 0.60 Upper HB2 ARG+ 52 - HN LEU 54 5.11 6 0.05 0.19 * + + + + + # peak 400 # SUP 1.60 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HN HIS 69 - HB3 PHE 70 3.98 20 0.92 0.97 +++++++++++++++*++++ # peak 491 # SUP 5.40 Upper QD1 LEU 66 - HN HIS 69 5.43 15 0.21 0.57 + ++++ ++++*+ + +++ # peak 494 # SUP 8.13 Upper HG LEU 79 - HN LYS+ 80 4.81 6 0.07 0.30 + *+ + + + # peak 550 # SUP 7.76 Upper HG2 PRO 37 - HN LYS+ 80 4.18 7 0.07 0.29 ++ + * + + + # peak 551 # SUP 2.15 HG3 ARG+ 78 - HN LYS+ 80 # SUP 3.35 Upper HN LEU 79 - HG3 LYS+ 80 4.15 6 0.07 0.24 + + + * + + # peak 588 # SUP 5.53 HN LEU 79 - HG2 LYS+ 80 # SUP 5.77 HG2 LYS+ 76 - HN LEU 79 # SUP 1.27 HN LEU 79 - HD2 LYS+ 80 # SUP 5.12 Upper HG3 ARG+ 71 - HN SER 72 4.52 9 0.09 0.22 + + ++ + + * ++ # peak 626 # SUP 6.40 Upper HN LYS+ 67 - HN ARG+ 71 4.54 20 0.68 0.74 +++++*++++++++++++++ # peak 644 # SUP 2.69 Upper HN GLY 48 - HA1 GLY 49 4.69 6 0.07 0.27 + + + + * + # peak 694 # SUP 4.42 HN GLY 48 - HA ILE 61 # SUP 1.50 Upper HA PRO 46 - HN GLY 48 5.09 6 0.07 0.24 + + *+ + + # peak 696 # SUP 3.42 Upper HN ARG+ 52 - HG LEU 66 4.43 9 0.07 0.21 + ++ + ++ * ++ # peak 737 # SUP 4.40 QD1 LEU 50 - HN ARG+ 52 # SUP 2.35 Upper HA PRO 43 - HN LEU 45 5.06 16 0.31 0.50 ++++++*++ +++ +++ + # peak 789 # SUP 2.11 Upper HG LEU 54 - HN ALA 55 4.95 10 0.10 0.28 +* + ++ ++ +++ # peak 799 # SUP 6.68 Upper HB3 GLU- 40 - HN ASP- 44 4.73 12 0.16 0.45 ++ +++++ +* + ++ # peak 843 # SUP 1.07 Upper HA PRO 46 - HN GLY 49 5.49 6 0.08 0.31 + + * ++ + # peak 871 # SUP 2.42 Upper HN GLU- 91 - HG2 GLU- 93 4.39 12 0.17 0.38 + + + *+ +++ + ++ + # peak 941 # SUP 1.14 Upper QG2 VAL 84 - HN GLU- 91 5.12 6 0.08 0.30 ++ * + + + # peak 943 # SUP 0.77 Upper HN CYS 53 - HN PHE 60 5.16 9 0.08 0.23 ++ + * +++ ++ # peak 999 # SUP 2.96 Upper HN HIS 69 - HZ PHE 70 5.28 14 0.16 0.36 * + ++++++ +++ + ++ # peak 1234 # SUP 4.69 Upper HA GLU- 40 - HG3 PRO 43 3.66 16 0.20 0.43 + ++ +++++++++* + ++ # peak 277 # SUP 2.83 HA GLU- 40 - HB3 PRO 43 # SUP 0.96 HG2 PRO 37 - HA GLU- 40 # SUP 0.89 Upper QD2 LEU 54 - HA LEU 82 3.41 14 0.14 0.28 + + +++ ++ + ++ ++*+ # peak 906 # SUP 4.18 Upper HA LEU 66 - QD1 LEU 66 3.95 8 0.07 0.17 + + +++* ++ # peak 1163 # SUP 6.70 Upper HA PHE 60 - HG13 ILE 61 5.50 11 0.10 0.28 ++ * + + +++++ + # peak 1588 # SUP 5.49 Upper HB2 PHE 41 - HN LEU 50 4.52 18 0.23 0.57 ++++ +++++++ +++++*+ # peak 1616 # SUP 2.19 HB3 PHE 41 - HN LEU 50 # SUP 1.69 Upper HN GLU- 40 - HB3 PHE 41 5.04 19 0.24 0.41 +++++++++*++++++++ + # peak 1618 # SUP 2.12 HN GLU- 40 - HB2 PHE 41 # SUP 2.38 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 10 0.08 0.15 + ++++* + ++ + # peak 1705 # SUP 4.25 Upper HB2 TYR 87 - HN GLU- 90 5.50 9 0.13 0.48 +*+++ ++ + + # peak 1812 # SUP 1.06 HB3 TYR 87 - HN GLU- 90 # SUP 0.16 Upper HN GLU- 90 - HB3 GLU- 93 4.99 10 0.11 0.31 *+ + + ++++ ++ # peak 1854 # SUP 2.27 Upper HA HIS 51 - HG LEU 66 4.49 8 0.10 0.27 + * ++ ++ ++ # peak 1897 # SUP 1.90 Upper HN ARG+ 52 - HG LEU 66 4.61 6 0.06 0.17 + + * + + + # peak 1904 # SUP 4.40 Upper HG3 PRO 37 - HN ASP- 44 5.07 11 0.10 0.22 ++ ++ *+ + + + + + # peak 2046 # SUP 1.34 Upper HA1 GLY 47 - HA ILE 61 4.64 9 0.08 0.20 +++ * + ++ + + # peak 2077 # SUP 1.33 HA1 GLY 47 - HA1 GLY 49 # SUP 1.86 Upper HA2 GLY 49 - QD1 LEU 50 5.50 7 0.06 0.28 ++* + + + + # peak 2106 # SUP 4.24 Upper QD1 ILE 61 - HA ASN 65 5.50 7 0.08 0.19 + ++ + + +* # peak 2162 # SUP 0.67 Upper HA LEU 66 - HA HIS 69 5.28 10 0.12 0.23 + + +*+ + + + ++ # peak 2178 # SUP 2.39 Upper QD TYR 87 - QB ALA 92 4.91 6 0.08 0.34 + * + +++ # peak 81 # SUP 2.73 Upper QB ALA 57 - QD TYR 59 4.48 12 0.12 0.28 +++++ +*+ ++ ++ # peak 91 # SUP 1.50 QD TYR 59 - HB2 LEU 79 # SUP 0.64 Upper HB3 CYS 53 - QD PHE 70 4.94 10 0.13 0.35 + + *+ ++++ + + # peak 136 # SUP 3.06 Upper HA LYS+ 67 - QE PHE 70 3.43 13 0.21 0.70 + + ++++++ *++ + + # peak 170 # SUP 8.38 Angle PSI ASN 65 309.00 335.00 7 3.62 7.92 + + ++ + +* Angle PHI LEU 66 285.00 305.00 6 2.65 7.42 + ++ ++ * Angle PSI THR 68 309.00 329.00 17 6.14 7.99 ++*++++++++ +++ +++ Angle PHI HIS 69 285.00 305.00 20 7.94 9.78 ++++++++++++*+++++++ Angle PSI PHE 70 329.00 5.00 18 6.08 7.67 +++++ +++++++++++*+ Angle PSI GLU- 90 311.00 331.00 7 3.69 11.96 + + + + + * + 51 violated distance constraints. 6 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.57 +/- 0.13 A (0.41..0.90 A) Average heavy atom RMSD to mean : 1.19 +/- 0.14 A (1.02..1.62 A)