Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.02 33 9.7 0.70 0 7.4 0.19 8 128.8 12.58 2 5.30 37 10.3 0.76 0 7.8 0.19 8 123.5 11.50 3 5.32 36 10.8 0.64 1 6.9 0.29 8 121.8 11.60 4 5.41 36 10.3 0.73 2 7.7 0.21 7 119.5 9.94 5 5.48 36 9.7 0.67 2 7.5 0.23 10 141.6 11.83 6 5.49 39 10.5 0.66 1 7.7 0.22 9 121.3 10.55 7 5.53 35 10.6 0.71 2 8.3 0.25 12 135.2 12.76 8 5.53 39 10.6 0.67 4 8.1 0.26 10 125.2 9.23 9 5.54 33 10.2 0.74 3 7.4 0.26 7 119.9 12.18 10 5.58 31 10.6 0.66 1 7.5 0.24 8 122.8 9.24 11 5.76 40 11.1 0.72 2 8.3 0.25 9 123.4 11.62 12 5.78 38 11.4 0.74 0 8.4 0.18 8 116.7 11.09 13 5.80 35 10.9 0.78 4 8.4 0.31 8 110.7 10.01 14 5.82 37 11.1 0.69 2 7.2 0.21 10 120.3 10.42 15 5.82 36 10.9 0.74 2 7.6 0.22 7 113.7 10.12 16 5.94 37 11.5 0.75 3 7.9 0.25 7 114.0 11.11 17 6.00 35 11.3 0.72 6 7.9 0.32 7 109.1 10.42 18 6.01 38 11.6 0.78 1 7.7 0.21 11 127.3 11.90 19 6.01 41 11.0 0.72 3 8.4 0.26 9 124.6 12.77 20 6.07 39 12.0 0.69 2 8.3 0.25 10 126.8 9.36 Ave 5.66 37 10.8 0.71 2 7.8 0.24 9 122.3 11.01 +/- 0.28 2 0.6 0.04 1 0.4 0.04 1 7.6 1.13 Min 5.02 31 9.7 0.64 0 6.9 0.18 7 109.1 9.23 Max 6.07 41 12.0 0.78 6 8.4 0.32 12 141.6 12.77 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 4.97 20 0.23 0.32 +++++++++++++++++*++ # peak 26 # SUP 3.41 Upper HN THR 64 - HA ASN 65 5.01 8 0.06 0.20 + + + +* ++ + # peak 248 # SUP 2.95 Upper HN TYR 87 - HB3 GLU- 91 4.21 11 0.11 0.31 + + +++ *++ + + + # peak 267 # SUP 2.76 Upper HG3 PRO 37 - HN GLU- 40 4.02 12 0.13 0.29 ++++++* +++ + + # peak 272 # SUP 1.54 Upper HN HIS 51 - HB2 PHE 60 5.00 13 0.17 0.44 ++ ++ * +++++ +++ # peak 441 # SUP 3.30 Upper HN HIS 75 - HB3 LYS+ 76 4.00 20 0.26 0.35 +++++++++*++++++++++ # peak 519 # SUP 4.26 Upper HN LEU 79 - HG LEU 79 4.13 8 0.08 0.27 ++ + +++ *+ # peak 585 # SUP 7.76 Upper HN LEU 79 - HG2 LYS+ 80 4.23 6 0.07 0.25 + ++ *+ + # peak 588 # SUP 4.39 Upper HA CYS 56 - HN ARG+ 58 4.90 20 0.51 0.60 +++++++++*++++++++++ # peak 658 # SUP 4.30 Upper HN SER 83 - HN GLU- 85 5.24 7 0.07 0.26 + + + ++ + * # peak 673 # SUP 1.32 Upper HN ARG+ 52 - QD2 LEU 82 4.52 7 0.07 0.20 + + + ++ + * # peak 737 # SUP 1.97 Upper HN ARG+ 52 - HA TYR 59 5.15 12 0.12 0.37 ++ ++ + + ++*+ ++ # peak 746 # SUP 1.26 Upper HN ALA 55 - HN ALA 57 5.23 20 0.41 0.45 *+++++++++++++++++++ # peak 801 # SUP 2.86 Upper HN ASP- 44 - HG LEU 45 5.25 16 0.28 0.58 ++++++ + +++++* + ++ # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.50 10 0.11 0.27 + + * ++ + ++++ # peak 873 # SUP 1.50 Upper HN GLU- 91 - HG2 GLU- 93 4.48 12 0.14 0.41 +++++ ++ *+ + + + # peak 941 # SUP 0.99 Upper HB3 LEU 45 - HN GLY 48 5.50 6 0.05 0.19 ++++ + * # peak 1478 # SUP 3.12 Upper HA LYS+ 80 - HA VAL 84 4.17 9 0.10 0.31 ++ ++ + + * ++ # peak 108 # SUP 0.96 Upper HB3 GLN 81 - HA GLN 89 4.63 10 0.09 0.22 ++ * + ++++++ # peak 264 # SUP 0.75 Upper HG LEU 45 - HA LEU 50 4.52 18 0.26 0.46 ++++++ + ++*++++++++ # peak 316 # SUP 2.38 Upper HB2 PRO 43 - HA ASP- 44 4.89 15 0.14 0.24 ++ ++++ ++++++* ++ # peak 347 # SUP 2.46 Upper HD2 PRO 37 - HD2 PRO 43 2.59 14 0.11 0.19 ++ +++++ +++* ++ + # peak 391 # SUP 1.48 Upper QD1 LEU 54 - HB3 LEU 66 3.94 20 0.18 0.21 +++++*++++++++++++++ # peak 522 # SUP 4.61 Upper HB3 LEU 66 - HG2 LYS+ 67 3.50 19 0.20 0.35 + +++++++++*++++++++ # peak 1109 # SUP 6.26 Upper HG LEU 54 - HB3 LEU 66 3.94 10 0.11 0.17 + + +++ ++ + *+ # peak 1110 # SUP 3.71 Upper HB3 HIS 69 - HB3 PHE 70 4.74 20 0.52 0.64 ++*+++++++++++++++++ # peak 1506 # SUP 5.82 Upper HA PHE 70 - QE PHE 70 4.26 20 0.23 0.27 ++*+++++++++++++++++ # peak 1512 # SUP 4.85 Upper HA PHE 60 - HB ILE 61 5.50 12 0.11 0.25 ++++++ + + + + *+ # peak 1577 # SUP 5.16 Upper HA PHE 41 - HB2 ASP- 42 4.92 7 0.09 0.43 + + ++*++ # peak 1712 # SUP 3.39 Upper HB2 PHE 41 - HB3 ASP- 42 5.50 12 0.13 0.32 + ++++ * ++++++ # peak 1836 # SUP 2.86 Upper HN GLU- 90 - HB3 GLU- 93 5.29 9 0.10 0.22 ++++ + ++ + * # peak 1854 # SUP 2.23 Upper HB2 ARG+ 52 - QD PHE 60 5.50 19 0.23 0.36 ++++++*++++++++ ++++ # peak 1873 # SUP 3.45 Upper HA THR 68 - HB3 HIS 69 4.88 20 0.71 0.78 +++++++++++++++++*++ # peak 1892 # SUP 5.38 Upper HG LEU 66 - HN HIS 69 4.83 20 0.55 0.65 +++++++++++++*++++++ # peak 1902 # SUP 4.76 Upper QD1 LEU 66 - HN HIS 69 4.89 19 0.29 0.41 + +++++++++++++++++* # peak 1910 # SUP 7.57 Upper HA SER 63 - HB3 LEU 66 4.62 19 0.21 0.34 +++++++++++ +*++++++ # peak 1965 # SUP 3.17 Upper HB3 HIS 51 - QD2 LEU 82 5.17 10 0.08 0.19 ++++ * + +++ + # peak 2031 # SUP 2.00 Upper HG3 PRO 37 - HN ASP- 44 5.37 11 0.12 0.31 +++++ *+ + + + + # peak 2046 # SUP 2.14 Upper HG3 PRO 37 - HA PRO 43 4.93 12 0.15 0.36 ++ + ++ + +++* ++ # peak 2049 # SUP 3.00 Upper HB3 CYS 53 - HB3 LEU 66 4.95 20 0.37 0.47 ++++++++++++++*+++++ # peak 2237 # SUP 4.14 Upper HE1 HIS 69 - QD1 LEU 79 5.17 6 0.04 0.16 + +++ * + # peak 46 # SUP 1.50 Upper HA HIS 75 - HE1 HIS 75 5.50 8 0.12 0.36 + + + + ++ * + # peak 50 # SUP 1.83 Upper HB3 CYS 53 - QD PHE 70 5.50 9 0.08 0.15 * ++ ++++ + + # peak 136 # SUP 0.75 Upper QE PHE 60 - HN LEU 66 4.91 6 0.07 0.22 *+ + + + + # peak 148 # SUP 0.75 Upper QD PHE 60 - HZ PHE 70 5.50 9 0.10 0.28 * ++ + + + + + + # peak 175 # SUP 1.27 Angle PHI ASP- 42 231.00 279.00 15 5.88 8.55 +++ +*++++++ + +++ Angle PHI ALA 55 283.00 303.00 20 9.37 11.17 ++++*+++++++++++++++ Angle PHI ARG+ 58 210.00 254.00 18 6.85 9.20 ++++* +++ ++++++++++ Angle PSI ARG+ 58 142.00 170.00 17 7.09 9.72 +++*+++ +++ +++++++ Angle PHI TYR 59 206.00 254.00 20 10.88 12.77 ++++++++++++++++++*+ Angle PHI PHE 60 220.00 256.00 8 4.70 6.93 + ++ + + + * + Angle PSI THR 64 309.00 329.00 7 3.04 7.13 + + * ++ + + Angle PSI ASN 65 309.00 335.00 6 3.89 7.37 + +++ * + Angle PHI THR 68 284.00 304.00 10 5.04 6.86 + ++++ + ++ + * Angle PSI LEU 79 310.00 330.00 19 7.25 10.98 *++++++++++++ ++++++ Angle PHI LYS+ 80 286.00 306.00 10 5.12 8.11 + ++++ + + + +* 45 violated distance constraints. 11 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.58 +/- 0.16 A (0.35..0.98 A) Average heavy atom RMSD to mean : 1.17 +/- 0.24 A (0.83..1.74 A)