Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.04 40 9.6 0.58 7 9.3 0.41 7 100.8 6.79 2 5.14 37 9.3 0.44 5 9.6 0.26 8 126.1 12.42 3 5.19 38 9.8 0.48 5 10.1 0.26 9 118.7 10.85 4 5.31 41 10.0 0.43 3 9.4 0.25 12 141.2 11.20 5 5.63 39 10.9 0.56 4 10.0 0.31 8 109.6 8.11 6 5.67 41 11.0 0.58 5 8.6 0.25 11 127.0 8.99 7 5.70 44 11.2 0.52 4 9.6 0.31 12 126.5 9.37 8 5.76 33 9.8 0.59 10 9.5 0.32 7 106.5 9.48 9 5.81 37 10.4 0.50 7 9.2 0.34 9 113.5 8.22 10 5.88 42 10.9 0.49 6 10.1 0.29 9 107.5 8.76 11 5.90 43 11.2 0.47 5 9.5 0.30 10 138.0 11.43 12 5.92 39 9.7 0.50 8 11.3 0.28 7 119.5 11.41 13 5.92 34 10.0 0.48 6 9.7 0.36 7 107.8 8.51 14 5.93 45 11.1 0.49 5 9.5 0.24 11 131.3 12.10 15 5.96 41 10.8 0.48 8 9.9 0.34 9 121.3 11.17 16 6.00 46 10.6 0.61 5 10.3 0.32 9 120.6 11.45 17 6.02 39 11.5 0.60 8 9.9 0.26 6 107.9 6.68 18 6.07 37 11.0 0.59 7 9.8 0.43 9 105.5 7.80 19 6.09 36 11.1 0.57 6 10.2 0.44 5 104.1 7.97 20 6.09 37 10.8 0.55 9 8.7 0.28 10 112.4 7.39 Ave 5.75 39 10.5 0.53 6 9.7 0.31 9 117.3 9.51 +/- 0.32 3 0.6 0.05 2 0.6 0.06 2 11.3 1.79 Min 5.04 33 9.3 0.43 3 8.6 0.24 5 100.8 6.68 Max 6.09 46 11.5 0.61 10 11.3 0.44 12 141.2 12.42 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 ALA 55 - HB3 LEU 66 4.87 19 0.30 0.46 ++*++++++++++++ ++++ # peak 26 # SUP 3.55 Upper HN GLU- 90 - HG2 GLU- 93 4.37 7 0.07 0.20 + + + + ++ * # peak 204 # SUP 3.16 Upper HA PRO 86 - HN TYR 87 3.35 6 0.05 0.19 + + + * + + # peak 251 # SUP 3.27 Upper HN TYR 87 - HB3 GLU- 91 4.12 17 0.21 0.39 +++ + ++++ +*+++++++ # peak 267 # SUP 2.80 Upper HA ARG+ 52 - HN PHE 60 4.89 13 0.15 0.28 ++++ + + ++ +*+ ++ # peak 317 # SUP 0.46 Upper HN HIS 51 - HB2 PHE 60 5.50 9 0.15 0.61 +++ ++ ++ + * # peak 441 # SUP 3.30 Upper HN ALA 57 - HB2 LEU 82 5.50 8 0.09 0.22 + + + + ++ *+ # peak 479 # SUP 1.79 HB2 ARG+ 52 - HN ALA 57 # SUP 0.24 Upper HN HIS 75 - HB3 LYS+ 76 3.91 16 0.13 0.26 +++ +++++++ ++*++ + # peak 519 # SUP 6.41 HN HIS 75 - HB3 LYS+ 77 # SUP 5.72 Upper HG3 ARG+ 78 - HN LYS+ 80 4.18 20 0.22 0.31 +++++++++++++++++*++ # peak 551 # SUP 3.62 Upper QD1 LEU 54 - HN LYS+ 67 4.85 20 0.22 0.32 +++++++++++++*++++++ # peak 567 # SUP 0.75 Upper HA CYS 56 - HN ARG+ 58 4.90 20 0.46 0.60 ++++++++++++++++*+++ # peak 658 # SUP 4.30 HA LEU 54 - HN ARG+ 58 # SUP 0.91 Upper HA PRO 46 - HN GLY 48 5.09 7 0.08 0.36 + + + *+++ # peak 696 # SUP 3.54 Upper HN ARG+ 52 - QD2 LEU 82 4.42 16 0.19 0.45 +++++ ++++*++ ++++ # peak 737 # SUP 1.95 HN ARG+ 52 - HG LEU 66 # SUP 2.95 Upper HN ARG+ 52 - HN CYS 53 4.36 19 0.13 0.16 +++++++ +++++++++*++ # peak 741 # SUP 6.28 Upper HA PRO 43 - HN LEU 45 5.06 6 0.06 0.30 ++ + * + + # peak 789 # SUP 2.39 Upper HN ALA 55 - HN ALA 57 5.12 20 0.40 0.51 +++++*++++++++++++++ # peak 801 # SUP 2.86 Upper HN TYR 59 - HB2 PHE 60 5.11 19 0.15 0.23 ++++*++ ++++++++++++ # peak 821 # SUP 5.22 HB3 HIS 51 - HN TYR 59 # SUP 1.13 Upper HN LYS+ 77 - HG3 ARG+ 78 5.45 7 0.07 0.32 + ++ + + + * # peak 836 # SUP 3.93 Upper HN ASP- 44 - HG LEU 45 5.14 15 0.31 0.59 ++ +++*++ ++ + ++++ # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.42 6 0.06 0.19 *+ + ++ + # peak 873 # SUP 2.11 Upper HA GLU- 40 - HN PHE 41 3.43 7 0.06 0.17 *+ + ++ + + # peak 931 # SUP 3.39 Upper HN GLU- 91 - HG2 GLU- 93 4.38 6 0.09 0.35 + * +++ + # peak 941 # SUP 0.99 Upper HB3 LEU 45 - HN GLY 48 5.50 7 0.12 0.37 * ++ ++ ++ # peak 1478 # SUP 3.33 Upper HA LYS+ 80 - HA VAL 84 4.09 7 0.08 0.30 + *+++ + + # peak 108 # SUP 1.53 HA GLN 81 - HA VAL 84 # SUP 2.29 Upper HB3 GLN 81 - HA GLN 89 4.54 16 0.13 0.24 +++++++ +++++* ++ + # peak 264 # SUP 0.75 Upper HG LEU 45 - HA LEU 50 4.43 10 0.19 0.58 +* + ++++ +++ # peak 316 # SUP 2.43 Upper HB2 PRO 43 - HA ASP- 44 4.79 13 0.14 0.36 ++++ ++++ ++ +*+ # peak 347 # SUP 2.80 Upper HD2 PRO 37 - HD2 PRO 43 2.55 16 0.16 0.48 ++++ ++ ++ +++*++ ++ # peak 391 # SUP 3.36 Upper HB3 PRO 37 - HG3 PRO 43 2.78 8 0.09 0.20 + ++ + +*+ + # peak 763 # SUP 2.99 Upper HG LEU 45 - HG LEU 50 3.82 14 0.22 0.49 + +++++++ +*+++ + # peak 1272 # SUP 2.83 Upper HA PHE 70 - QE PHE 70 4.18 20 0.37 0.44 +*++++++++++++++++++ # peak 1512 # SUP 4.92 Upper HA PHE 60 - HB ILE 61 5.50 7 0.08 0.27 + ++ ++ + * # peak 1577 # SUP 5.94 Upper HN GLU- 40 - HB3 PHE 41 5.23 9 0.09 0.24 ++ * + ++ ++ + # peak 1618 # SUP 2.04 HN GLU- 40 - HB2 PHE 41 # SUP 2.20 Upper HA PHE 41 - HB2 ASP- 42 5.50 8 0.08 0.19 ++ + + * ++ + # peak 1712 # SUP 3.45 Upper HB2 LEU 45 - HG3 ARG+ 78 5.43 16 0.17 0.32 +++++ +*++ + ++++++ # peak 1734 # SUP 1.50 Upper HB2 PHE 41 - HB3 ASP- 42 4.92 17 0.22 0.52 +++++ +++++ +++++ *+ # peak 1836 # SUP 3.38 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.86 HB2 PHE 41 - HB2 PRO 43 # SUP 1.13 Upper HN GLU- 90 - HB3 GLU- 93 5.19 8 0.08 0.32 + ++ ++ + * + # peak 1854 # SUP 2.21 Upper HG LEU 66 - HN HIS 69 4.74 20 0.38 0.59 +++++++++++++++++*++ # peak 1902 # SUP 6.12 HG LEU 66 - QD PHE 70 # SUP 4.12 Upper HD21 ASN 65 - HG LEU 66 4.79 10 0.20 0.55 + + +++ + +* ++ # peak 1904 # SUP 4.69 HN ARG+ 52 - HG LEU 66 # SUP 2.95 Upper HG2 ARG+ 52 - QE PHE 60 5.50 8 0.13 0.40 ++ + ++ ++ * # peak 1913 # SUP 4.69 HG2 ARG+ 52 - QE TYR 59 # SUP 3.22 Upper HG3 ARG+ 52 - QD PHE 60 5.50 13 0.12 0.24 +++++ ++ +* +++ + # peak 1916 # SUP 5.53 Upper HA SER 63 - HB3 LEU 66 4.53 16 0.21 0.42 ++ + +++++++ ++++*+ # peak 1965 # SUP 4.84 Upper HA SER 63 - HN LYS+ 67 5.50 9 0.10 0.24 + * ++ ++ + ++ # peak 1977 # SUP 4.18 Upper HG3 ARG+ 71 - HB3 HIS 75 4.31 17 0.19 0.42 +++++ *+ ++++++++ ++ # peak 2027 # SUP 2.19 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.60 Upper HG3 PRO 37 - HN ASP- 44 5.27 9 0.09 0.31 + ++ + + +*+ + # peak 2046 # SUP 2.15 Upper HB3 CYS 53 - HB3 LEU 66 5.50 13 0.16 0.42 * + + ++++ ++++++ # peak 2237 # SUP 5.05 Upper HA1 GLY 49 - QD TYR 59 5.19 6 0.06 0.22 ++ + +* + # peak 85 # SUP 2.00 Upper QD PHE 70 - QD2 LEU 79 5.41 11 0.18 0.47 +++++ +++* ++ # peak 140 # SUP 1.52 QD2 LEU 66 - QD PHE 70 # SUP 2.37 Upper QE PHE 60 - HN LEU 66 4.85 7 0.09 0.27 +*+ ++ + + # peak 148 # SUP 0.75 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper QE TYR 59 - HG2 ARG+ 78 5.02 7 0.08 0.27 * +++ + + + # peak 224 # SUP 1.32 QE TYR 59 - HB2 LEU 79 # SUP 1.67 Angle PSI HIS 51 112.00 150.00 11 4.54 8.11 + * +++ + + ++++ Angle PHI ALA 55 283.00 303.00 20 8.75 11.45 +++++++++++++++*++++ Angle PSI ARG+ 58 142.00 170.00 14 5.60 8.90 +++++*+ ++ ++ + ++ Angle PHI TYR 59 206.00 254.00 18 7.49 12.42 +*++++++ ++++++++++ Angle PSI PHE 60 142.00 176.00 8 4.64 6.88 +++ ++ + + * Angle PSI ASN 65 309.00 335.00 15 5.85 8.96 ++*+++++++ ++ + + + Angle PHI LEU 66 285.00 305.00 6 2.92 9.20 ++* ++ + Angle PSI LYS+ 76 310.00 330.00 10 5.14 8.07 + ++++ *+ + + + Angle PSI LEU 79 310.00 330.00 16 6.31 9.79 ++++ +++++++ ++*++ Angle PHI LYS+ 80 286.00 306.00 15 5.79 8.92 +++++++ +*+ +++ + + 50 violated distance constraints. 10 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.63 +/- 0.09 A (0.45..0.80 A) Average heavy atom RMSD to mean : 1.21 +/- 0.13 A (1.00..1.59 A)