Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.82 49 17.2 0.92 3 8.5 0.47 9 123.6 15.31 2 10.12 55 17.9 0.88 6 10.2 0.41 10 127.7 15.49 3 10.45 45 15.5 1.03 7 10.1 0.49 6 106.4 12.42 4 10.45 45 16.3 1.03 5 9.8 0.41 6 106.1 10.24 5 10.55 49 17.5 1.01 6 9.0 0.38 8 123.2 16.57 6 10.56 55 18.6 0.99 4 9.1 0.38 7 136.8 16.57 7 10.74 52 17.0 0.91 7 10.4 0.51 9 123.0 12.34 8 10.81 49 16.3 1.03 8 10.5 0.46 7 112.5 10.59 9 10.85 54 18.7 0.96 4 10.3 0.49 7 124.1 15.02 10 11.09 53 17.7 1.07 8 9.7 0.42 7 113.6 10.08 11 11.12 57 18.0 0.98 5 9.2 0.50 9 145.3 15.66 12 11.14 48 17.3 1.02 8 10.8 0.43 8 99.7 9.38 13 11.19 54 18.1 1.09 6 9.4 0.43 11 147.8 15.63 14 11.53 55 18.2 1.05 7 11.1 0.40 5 109.9 11.43 15 11.62 49 18.0 0.99 9 11.6 0.45 9 130.7 16.57 16 11.77 46 16.7 1.04 10 11.5 0.49 10 136.4 10.29 17 11.83 58 19.0 0.92 11 13.2 0.41 13 149.3 17.54 18 11.88 48 17.1 1.12 9 10.9 0.47 5 109.6 10.56 19 11.94 56 18.4 1.00 11 12.1 0.45 8 113.5 9.13 20 12.00 48 16.8 0.94 8 10.2 0.44 8 138.2 16.79 Ave 11.07 51 17.5 1.00 7 10.4 0.44 8 123.9 13.38 +/- 0.63 4 0.9 0.06 2 1.1 0.04 2 14.5 2.89 Min 9.82 45 15.5 0.88 3 8.5 0.38 5 99.7 9.13 Max 12.00 58 19.0 1.12 11 13.2 0.51 13 149.3 17.54 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 THR 64 - HA ASN 65 5.05 19 0.13 0.17 +++++ +++*++++++++++ # peak 248 # SUP 2.94 Upper HN TYR 87 - HB3 GLU- 91 4.24 12 0.13 0.45 ++ ++ ++ ++ *+++ # peak 267 # SUP 2.98 Upper HG3 PRO 37 - HN GLU- 40 4.05 20 0.25 0.46 *+++++++++++++++++++ # peak 272 # SUP 1.55 Upper HN PHE 60 - QE PHE 60 5.35 18 0.19 0.29 ++++*+ ++ ++++++++++ # peak 319 # SUP 5.00 Upper HN PHE 60 - HB ILE 61 4.83 19 0.27 0.72 ++++++++++++*++++ ++ # peak 325 # SUP 5.69 HG3 PRO 46 - HN PHE 60 # SUP 0.95 Upper HN HIS 51 - HB2 PHE 60 4.20 20 0.46 0.73 ++++++++++++++*+++++ # peak 441 # SUP 3.52 HB2 PHE 41 - HN HIS 51 # SUP 1.43 HB3 PHE 41 - HN HIS 51 # SUP 1.35 Upper HN ILE 61 - HB2 HIS 69 5.01 20 0.54 0.84 +++++++++++++++++*++ # peak 461 # SUP 1.23 HB3 TYR 59 - HN ILE 61 # SUP 2.34 Upper HN CYS 56 - HN ALA 57 4.12 10 0.09 0.25 +* ++ + + + + + + # peak 472 # SUP 7.00 Upper HG LEU 79 - HN LYS+ 80 4.95 14 0.14 0.53 ++ ++++ ++ ++++ + * # peak 550 # SUP 7.81 Upper HN LEU 79 - HG LEU 79 4.16 6 0.06 0.29 + + ++ + * # peak 585 # SUP 8.32 Upper HN ARG+ 58 - HG2 LYS+ 76 5.14 11 0.11 0.40 ++ ++ ++* + +++ # peak 657 # SUP 1.50 Upper HN ARG+ 52 - HB2 PHE 60 5.46 20 0.30 0.46 ++++*+++++++++++++++ # peak 745 # SUP 5.07 Upper HN CYS 53 - QB ALA 57 4.64 20 0.29 0.45 ++++++*+++++++++++++ # peak 755 # SUP 4.41 HN CYS 53 - QB ALA 55 # SUP 1.56 Upper HN ALA 55 - HN ALA 57 5.27 20 0.40 0.48 ++++++++++++++*+++++ # peak 801 # SUP 3.92 HN ALA 55 - HN LYS+ 67 # SUP 1.27 Upper HN GLY 49 - QE TYR 59 5.50 6 0.07 0.27 ++ + * + + # peak 873 # SUP 2.22 Upper HA PHE 60 - HN ASP- 62 3.85 20 0.27 0.38 ++++++++++++*+++++++ # peak 887 # SUP 6.16 Upper HN GLU- 91 - HG2 GLU- 93 4.51 11 0.16 0.40 + +++++ + + + +* # peak 941 # SUP 1.13 Upper HN HIS 69 - HZ PHE 70 5.43 17 0.25 0.45 +++ +++ ++++*++++ ++ # peak 1234 # SUP 4.09 Upper QD2 LEU 54 - HN LEU 66 4.93 17 0.29 0.58 +++++ ++++*+++++++ # peak 1518 # SUP 1.50 Upper HA GLN 81 - HA VAL 84 3.96 6 0.08 0.36 + +* +++ # peak 108 # SUP 2.75 HA LYS+ 80 - HA VAL 84 # SUP 2.18 Upper HB3 PRO 37 - HD3 PRO 43 4.11 13 0.14 0.50 + +++++ ++++ +*+ # peak 408 # SUP 3.49 Upper HG3 PRO 37 - HD3 PRO 43 3.34 13 0.09 0.20 + + +++*+ + + +++ + # peak 410 # SUP 5.33 Upper HB2 LEU 82 - HA SER 83 3.83 20 0.34 0.62 +++++++++++++++++++* # peak 490 # SUP 3.31 Upper HA LEU 79 - HB2 LYS+ 80 4.50 20 0.97 1.09 ++++++++++++*+++++++ # peak 635 # SUP 6.18 Upper HG3 PRO 37 - HG3 PRO 43 2.40 13 0.18 0.50 +++++ ++ ++* + ++ # peak 765 # SUP 5.53 Upper HB2 LEU 54 - HB3 LEU 66 3.50 6 0.07 0.29 ++ * + + + # peak 1112 # SUP 6.04 HB3 LEU 54 - HB3 LEU 66 # SUP 5.86 Upper HG LEU 45 - QD2 LEU 50 4.32 13 0.13 0.28 ++ ++ + *++++ ++ + # peak 1260 # SUP 2.77 Upper HA LEU 54 - HB3 LEU 66 4.25 20 0.34 0.58 +++++++*++++++++++++ # peak 1346 # SUP 5.67 HB3 LEU 66 - HB THR 68 # SUP 5.03 HA ALA 55 - HB3 LEU 66 # SUP 3.54 Upper HA LEU 54 - HB3 LEU 66 3.69 20 0.86 1.12 +++++++++++++++++*++ # peak 1349 # SUP 5.67 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.28 Upper HA PHE 70 - QE PHE 70 4.04 20 0.60 0.69 +++++++++++++++++*++ # peak 1512 # SUP 4.99 Upper HB3 ARG+ 58 - HG2 LYS+ 76 4.38 11 0.12 0.30 ++ ++ ++ * + + + + # peak 1519 # SUP 1.50 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.61 18 0.18 0.42 ++++*+++ ++++++ ++++ # peak 1520 # SUP 1.50 Upper HA PHE 60 - HB ILE 61 5.43 20 0.36 0.42 +++++++++++++++++*++ # peak 1577 # SUP 6.47 Upper HG12 ILE 61 - HA ASN 65 5.50 19 0.25 0.40 +++++*+++++ ++++++++ # peak 1584 # SUP 2.74 Upper HN GLU- 40 - HB3 PHE 41 5.05 15 0.17 0.39 +++++++++ +* + + ++ # peak 1618 # SUP 2.17 HN GLU- 40 - HB2 PHE 41 # SUP 2.38 Upper HA PHE 41 - HB2 ASP- 42 5.50 8 0.08 0.20 ++ * ++ +++ # peak 1712 # SUP 3.42 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 20 0.23 0.38 ++*+++++++++++++++++ # peak 1767 # SUP 2.25 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 6 0.05 0.15 + * + + ++ # peak 1768 # SUP 2.51 HG LEU 50 - HB3 TYR 59 # SUP 0.72 Upper HG LEU 66 - QD PHE 70 4.58 20 0.51 0.66 +++++++++++++++++++* # peak 1902 # SUP 3.20 HG LEU 66 - HN HIS 69 # SUP 6.40 Upper HG3 ARG+ 52 - QD PHE 60 5.50 11 0.10 0.24 ++ + +++++++ * # peak 1916 # SUP 2.50 Upper HA SER 63 - HB3 LEU 66 4.38 20 0.47 0.56 +++++++++++++++*++++ # peak 1965 # SUP 4.83 Upper QD1 LEU 50 - HB3 HIS 51 4.90 8 0.10 0.38 ++ + + * + + + # peak 2031 # SUP 3.69 HB3 HIS 51 - HG LEU 66 # SUP 2.81 Upper HG3 PRO 37 - HA PRO 43 4.67 12 0.09 0.21 +*++++ ++ ++ + + # peak 2049 # SUP 4.03 HG3 PRO 37 - HA GLU- 40 # SUP 2.75 Upper HA LEU 66 - HA HIS 69 5.30 12 0.12 0.28 + +++ +++++ + * + # peak 2178 # SUP 2.33 Upper HB3 CYS 53 - HB3 LEU 66 4.44 20 0.39 0.53 +++++*++++++++++++++ # peak 2237 # SUP 6.07 Upper HB2 CYS 53 - QD PHE 70 5.50 19 0.29 0.65 +++++++++ +++++++++* # peak 2248 # SUP 3.17 Upper QD TYR 59 - HB2 PHE 60 3.85 20 0.77 1.07 +++++++++*++++++++++ # peak 84 # SUP 4.76 HB2 CYS 53 - QD TYR 59 # SUP 2.43 Upper QB ALA 57 - QD TYR 59 4.69 20 0.28 0.36 +++++++++++++++++++* # peak 91 # SUP 1.52 Upper QD PHE 60 - HB3 LEU 66 5.47 6 0.08 0.18 *+ ++ + + # peak 110 # SUP 1.83 Upper HG LEU 66 - QD PHE 70 4.71 20 0.66 0.80 +++++++++++++++++++* # peak 139 # SUP 3.20 Upper QD1 LEU 66 - QD PHE 70 4.69 12 0.18 0.39 ++ ++ *++++ + + + # peak 141 # SUP 4.42 Upper HN LEU 66 - QE PHE 70 4.48 20 0.24 0.35 ++++++++++++*+++++++ # peak 166 # SUP 3.68 QE PHE 70 - HN ARG+ 71 # SUP 7.40 Upper HA2 GLY 49 - QE TYR 59 4.78 14 0.25 0.48 +*++++ + + ++++++ # peak 220 # SUP 3.84 Upper QB ALA 57 - QE TYR 59 4.74 8 0.08 0.21 ++ +++ + + * # peak 224 # SUP 1.00 Angle PHI ASP- 42 231.00 279.00 6 4.36 8.80 + ++ +* + Angle PSI CYS 53 118.00 150.00 9 3.70 7.97 ++ ++ + + + + * Angle PHI ALA 55 283.00 303.00 10 5.94 12.77 ++ ++ + + + + + * Angle PSI ALA 55 318.00 342.00 10 5.23 7.68 +++ ++ +* ++ + Angle PHI ARG+ 58 210.00 254.00 20 13.31 17.54 ++++++++++++++++*+++ Angle PHI TYR 59 206.00 254.00 13 7.55 13.71 +++ ++ ++ * + +++ + Angle PHI PHE 60 220.00 256.00 8 4.20 6.24 ++ ++ ++* + Angle PHI THR 64 280.00 300.00 8 4.14 6.19 + + +*++ + + Angle PSI THR 64 309.00 329.00 19 6.56 7.92 ++++*++++++++++++++ Angle PSI LEU 66 307.00 327.00 20 7.93 12.34 ++++++*+++++++++++++ Angle PHI LYS+ 77 285.00 305.00 6 3.75 8.17 + + ++ * + Angle PSI GLU- 90 311.00 331.00 10 4.01 8.26 ++++ + +*+ ++ 54 violated distance constraints. 12 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.11 +/- 0.30 A (0.64..1.68 A) Average heavy atom RMSD to mean : 1.59 +/- 0.32 A (1.21..2.20 A)