Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.49 81 23.3 0.71 11 13.9 0.49 7 104.9 10.16 2 11.86 73 22.1 0.76 12 13.9 0.44 7 104.1 12.04 3 12.10 89 23.3 0.64 13 15.6 0.46 11 146.3 10.38 4 12.24 72 21.0 0.76 15 16.5 0.43 13 149.4 12.88 5 12.37 78 21.4 0.57 14 15.7 0.39 12 143.4 16.89 6 12.40 80 22.3 0.62 16 13.2 0.39 13 161.3 16.30 7 12.41 81 23.8 0.61 14 13.9 0.39 9 143.9 15.70 8 12.46 86 24.2 0.75 11 14.4 0.42 10 134.1 13.35 9 12.56 75 23.0 0.58 18 16.8 0.42 8 124.3 11.17 10 12.57 77 23.3 0.58 12 15.3 0.41 11 140.5 11.66 11 12.63 86 24.8 0.73 8 14.4 0.49 11 132.8 15.73 12 12.64 83 23.1 0.68 16 15.2 0.43 14 148.1 10.44 13 12.70 88 23.0 0.58 14 15.4 0.48 10 139.4 13.90 14 12.71 84 23.6 0.56 13 15.2 0.46 10 143.1 15.05 15 12.71 76 22.9 0.61 12 15.5 0.40 12 123.7 14.99 16 13.15 83 23.0 0.74 16 16.6 0.41 13 155.1 11.47 17 13.30 81 24.4 0.66 15 15.9 0.43 12 133.4 9.76 18 13.45 76 22.0 0.62 18 17.9 0.42 11 142.7 16.52 19 13.48 84 24.4 0.94 15 14.3 0.53 10 134.1 11.37 20 13.53 85 22.4 0.60 18 17.3 0.45 11 149.5 14.48 Ave 12.64 81 23.1 0.67 14 15.3 0.44 11 137.7 13.21 +/- 0.52 5 1.0 0.09 3 1.2 0.04 2 14.3 2.31 Min 11.49 72 21.0 0.56 8 13.2 0.39 7 104.1 9.76 Max 13.53 89 24.8 0.94 18 17.9 0.53 14 161.3 16.89 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 3.29 9 0.13 0.35 + + + + +*+ + + # peak 18 # SUP 3.62 Upper QD2 LEU 54 - HN ALA 55 4.61 18 0.35 0.51 +++++++* ++ ++++++++ # peak 27 # SUP 6.68 Upper HN ASP- 36 - HG2 PRO 37 4.11 9 0.22 0.47 +++ * ++ ++ + # peak 93 # SUP 3.92 Upper HN ASP- 36 - HB3 LEU 79 4.74 9 0.10 0.29 + + + + ++ *++ # peak 94 # SUP 1.22 Upper HB3 GLU- 93 - HN ARG+ 94 3.93 15 0.13 0.45 + ++++++ ++*+ + +++ # peak 173 # SUP 4.56 Upper HA GLU- 93 - HN ARG+ 94 3.52 11 0.07 0.11 +++++ + + + +*+ # peak 174 # SUP 4.56 Upper HN THR 64 - HA ASN 65 4.63 20 0.30 0.43 +++++++++++++++*++++ # peak 248 # SUP 3.38 Upper HN TYR 87 - HB3 GLU- 91 3.89 13 0.26 0.65 +*+++ ++ ++++ ++ # peak 267 # SUP 2.84 Upper HN GLU- 93 - HB3 GLU- 93 3.25 10 0.09 0.21 *+++ + + + +++ # peak 295 # SUP 3.62 Upper QB ALA 92 - HN GLU- 93 3.57 18 0.16 0.22 ++++ ++++++++ *+++++ # peak 297 # SUP 3.52 Upper HG3 PRO 46 - HN PHE 60 4.42 19 0.24 0.38 + ++++*+++++++++++++ # peak 325 # SUP 1.09 HN PHE 60 - HB ILE 61 # SUP 4.99 Upper HB2 ARG+ 52 - HN LEU 54 4.81 18 0.27 0.52 ++++++++ ++ +++++++* # peak 400 # SUP 1.60 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HN LYS+ 73 - HB3 LYS+ 76 4.58 9 0.10 0.21 + *+++ + + + + # peak 407 # SUP 1.18 HN LYS+ 73 - HB3 LYS+ 77 # SUP 1.29 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 Upper QD1 LEU 66 - HN HIS 69 5.11 14 0.15 0.37 ++ +++ ++++++ +*+ # peak 494 # SUP 8.19 Upper HA PHE 41 - HN ASP- 42 3.35 18 0.19 0.29 ++++++++++*+++ +++ + # peak 496 # SUP 4.71 Upper HN HIS 75 - HB3 LYS+ 76 3.69 20 0.33 0.38 +++++++++++++++++*++ # peak 519 # SUP 6.54 HN HIS 75 - HB3 LYS+ 77 # SUP 6.01 Upper HG2 PRO 37 - HN LYS+ 80 3.94 12 0.15 0.46 + + + ++++++*+ + # peak 551 # SUP 2.15 HG3 ARG+ 78 - HN LYS+ 80 # SUP 3.34 Upper HG3 ARG+ 71 - HN SER 72 4.25 20 0.26 0.44 ++++++++++++++*+++++ # peak 626 # SUP 6.11 Upper HN ARG+ 71 - HD3 ARG+ 71 4.75 13 0.15 0.38 ++ ++ ++++++*++ # peak 647 # SUP 5.51 Upper HN SER 83 - HN GLU- 85 4.84 8 0.10 0.31 ++ + * ++++ # peak 673 # SUP 1.32 Upper HA PRO 46 - HN GLY 48 4.80 15 0.23 0.49 ++ ++++ ++ +++ *++ + # peak 696 # SUP 3.77 Upper HN GLY 47 - HA ILE 61 5.27 7 0.08 0.26 + + * +++ + # peak 707 # SUP 1.80 HN GLY 47 - HA1 GLY 49 # SUP 2.72 Upper HN LEU 66 - HG2 LYS+ 67 4.99 14 0.11 0.29 +* ++++ ++++++ ++ # peak 725 # SUP 5.48 Upper HN ARG+ 52 - HG LEU 66 4.17 9 0.07 0.21 ++ + + + ++ +* # peak 737 # SUP 3.39 QD1 LEU 50 - HN ARG+ 52 # SUP 1.96 Upper HN ARG+ 52 - HA TYR 59 4.76 7 0.11 0.46 *++ ++ + + # peak 746 # SUP 0.92 HN ARG+ 52 - HA PHE 60 # SUP 0.62 Upper HN LEU 45 - HD2 PRO 46 4.66 20 0.21 0.27 +*++++++++++++++++++ # peak 786 # SUP 7.58 Upper HA PRO 43 - HN LEU 45 4.77 17 0.45 0.64 ++*+++ +++ +++++++ + # peak 789 # SUP 2.11 Upper HG LEU 54 - HN ALA 55 4.66 10 0.14 0.35 + + *+ +++ + ++ # peak 799 # SUP 6.79 Upper HA PRO 46 - HN GLY 49 5.17 13 0.13 0.29 ++++ * ++ + +++ + + # peak 871 # SUP 2.41 Upper HN GLY 49 - HG LEU 50 5.03 11 0.19 0.59 + + *+ ++ ++++ + # peak 872 # SUP 5.09 Upper HN GLY 49 - QE TYR 59 5.11 11 0.13 0.27 * + + + ++++++ + # peak 873 # SUP 1.50 Upper HN PHE 41 - HB3 PHE 41 3.23 10 0.09 0.22 +++* +++ ++ + # peak 930 # SUP 4.26 HN PHE 41 - HB2 PHE 41 # SUP 3.74 Upper HN GLU- 91 - HG2 GLU- 93 4.13 7 0.10 0.49 + + *+ + + + # peak 941 # SUP 1.13 Upper QG2 VAL 84 - HN GLU- 91 4.82 8 0.12 0.48 ++ ++ *++ + # peak 943 # SUP 0.69 Upper HN CYS 53 - HN PHE 60 4.86 13 0.14 0.41 ++++ +++ +++ + +* # peak 999 # SUP 2.96 Upper QG2 ILE 61 - HD22 ASN 65 5.03 11 0.12 0.28 ++* ++++ + + + + # peak 1059 # SUP 4.11 HD22 ASN 65 - HB2 LEU 66 # SUP 4.50 Upper HN HIS 69 - HZ PHE 70 4.98 20 0.25 0.34 +++++*++++++++++++++ # peak 1234 # SUP 4.40 Upper HB3 LEU 45 - HN GLY 48 5.33 16 0.31 0.61 ++++ + ++++++*+++ + # peak 1478 # SUP 4.14 HN GLY 48 - HB3 LEU 50 # SUP 2.34 HN GLY 48 - HB2 LEU 50 # SUP 1.58 Upper HA GLN 81 - HA VAL 84 3.57 13 0.20 0.54 +++ ++ +++ ++*++ # peak 108 # SUP 1.73 Upper HB3 GLN 81 - HA GLN 89 3.95 14 0.23 0.54 ++*+ ++ + +++++++ # peak 264 # SUP 0.75 Upper HA GLU- 40 - HD2 LYS+ 80 3.91 9 0.11 0.28 + +++ +*+++ # peak 280 # SUP 1.45 HA GLU- 40 - HG2 LYS+ 80 # SUP 2.24 HA GLU- 40 - HG3 LYS+ 80 # SUP 2.47 Upper HG LEU 45 - HA LEU 50 3.86 16 0.28 0.61 +++ ++* +++++++ +++ # peak 316 # SUP 1.67 Upper HB2 PRO 43 - HA ASP- 44 4.18 20 0.35 0.61 ++++++++++++++++++*+ # peak 347 # SUP 2.80 HB3 PRO 37 - HA ASP- 44 # SUP 0.90 Upper HA PHE 41 - HD3 PRO 43 3.87 18 0.22 0.37 +++++*+++++ +++++++ # peak 404 # SUP 1.91 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.53 7 0.09 0.20 + ++ +++ * # peak 477 # SUP 3.70 Upper HB3 GLU- 93 - HG2 GLU- 93 2.40 10 0.09 0.23 ++++ + + + *++ # peak 570 # SUP 3.50 Upper HG2 PRO 37 - HB2 LYS+ 80 2.40 15 0.13 0.23 ++ + +++* ++++++ ++ # peak 637 # SUP 3.18 Upper HA ALA 39 - HG3 LYS+ 80 4.35 7 0.07 0.32 +++ + + +* # peak 867 # SUP 1.61 HA ALA 39 - HG2 LYS+ 80 # SUP 1.15 HA GLU- 40 - HG2 LYS+ 80 # SUP 2.24 HA GLU- 40 - HG3 LYS+ 80 # SUP 2.47 Upper QD2 LEU 54 - HA LEU 82 3.09 16 0.20 0.39 +++ ++ *++ ++++++ ++ # peak 906 # SUP 4.26 Upper HB3 ARG+ 52 - QD2 LEU 54 5.50 7 0.06 0.22 + + + ++ + * # peak 910 # SUP 1.88 QD2 LEU 54 - HG3 LYS+ 80 # SUP 0.23 QD2 LEU 54 - HD2 LYS+ 80 # SUP 0.51 QD2 LEU 54 - HG2 LYS+ 80 # SUP 0.51 Upper HG LEU 45 - QD2 LEU 50 3.89 11 0.17 0.48 ++ +++ ++ + +* + # peak 1260 # SUP 1.67 Upper HA LEU 54 - QD2 LEU 54 3.35 6 0.09 0.44 ++ +++* # peak 1355 # SUP 6.11 Upper HB3 HIS 69 - HA PHE 70 4.55 8 0.07 0.23 + + ++* + + + # peak 1505 # SUP 4.73 HA PHE 70 - HB2 HIS 75 # SUP 1.82 HA PHE 70 - HB3 HIS 75 # SUP 1.11 Upper HG12 ILE 61 - HA ASP- 62 4.98 6 0.04 0.15 + +*++ + # peak 1583 # SUP 4.99 Upper HA PHE 60 - HG13 ILE 61 5.36 9 0.10 0.54 + *++ ++++ + # peak 1588 # SUP 5.40 Upper HB2 PHE 41 - HN LEU 50 4.09 20 0.36 0.60 +++++++++++++++++++* # peak 1616 # SUP 2.97 HB3 PHE 41 - HN LEU 50 # SUP 2.92 Upper HN GLU- 40 - HB3 PHE 41 4.56 20 0.35 0.73 ++++++++++*+++++++++ # peak 1618 # SUP 2.11 HN GLU- 40 - HB2 PHE 41 # SUP 2.35 Upper HA SER 63 - HB3 LEU 66 4.26 6 0.08 0.46 +*+ + + + # peak 1644 # SUP 4.35 HB3 LEU 66 - HA LYS+ 67 # SUP 7.37 Upper HB3 ASP- 42 - HB2 LEU 45 5.15 9 0.11 0.35 ++ + ++ + + +* # peak 1705 # SUP 4.41 Upper HA PHE 41 - HB3 ASP- 42 5.50 7 0.14 0.61 ++ *++ ++ # peak 1711 # SUP 4.93 Upper HB3 ASP- 36 - HB2 LEU 79 4.65 8 0.10 0.43 + +* ++++ + # peak 1754 # SUP 1.72 HB3 ASP- 36 - QB ALA 57 # SUP 0.73 Upper HN ASP- 62 - HB3 ASN 65 4.73 6 0.07 0.19 + ++ *+ + # peak 1791 # SUP 3.83 Upper HB2 TYR 87 - HN GLU- 90 5.15 7 0.13 0.46 + ++ + ++* # peak 1812 # SUP 1.06 HB3 TYR 87 - HN GLU- 90 # SUP 0.16 Upper HN GLN 89 - HG2 GLU- 93 4.91 12 0.16 0.41 * ++ + + +++ + +++ # peak 1839 # SUP 2.66 Upper HN GLU- 90 - HG2 GLU- 93 4.07 7 0.12 0.49 + + *+ ++ + # peak 1840 # SUP 3.05 Upper HN GLU- 90 - HB3 GLU- 93 4.52 14 0.25 0.58 ++ ++* ++ + + +++++ # peak 1854 # SUP 2.30 Upper HB2 PHE 60 - QD1 LEU 66 5.12 8 0.09 0.29 +++ +*++ + # peak 1877 # SUP 5.65 Upper HA THR 68 - HB2 ARG+ 71 5.18 11 0.17 0.34 + +++ ++*++ + + # peak 1887 # SUP 3.01 Upper HA THR 68 - HA HIS 69 4.24 20 0.49 0.53 ++*+++++++++++++++++ # peak 1891 # SUP 5.42 Upper HA THR 68 - HN PHE 70 4.19 20 0.37 0.51 +++++++*++++++++++++ # peak 1893 # SUP 7.39 Upper HA HIS 51 - HG LEU 66 4.07 20 0.37 0.63 ++++++++++*+++++++++ # peak 1897 # SUP 2.04 Upper HN ARG+ 52 - HG LEU 66 4.18 20 0.25 0.42 ++++++++++*+++++++++ # peak 1904 # SUP 3.39 Upper HB3 HIS 69 - HZ PHE 70 4.61 9 0.09 0.38 + + ++++ + *+ # peak 1941 # SUP 4.78 Upper HA SER 63 - HB3 LEU 66 3.95 9 0.10 0.27 *+ ++ + + +++ # peak 1965 # SUP 4.35 HA SER 63 - HB3 LYS+ 67 # SUP 2.10 Upper HA SER 63 - HG LEU 66 4.45 15 0.14 0.28 + +++++ +++++++*+ # peak 1967 # SUP 4.13 Upper HB2 ASP- 42 - QD2 LEU 45 4.05 13 0.10 0.18 ++ ++ ++ +++ *++ + # peak 1996 # SUP 5.77 QD2 LEU 45 - HB3 TYR 59 # SUP 5.16 Upper QD2 LEU 45 - HA2 GLY 49 4.53 13 0.13 0.27 ++*+ ++ ++ ++++ + # peak 1998 # SUP 3.81 Upper HN ALA 55 - HB3 CYS 56 5.22 15 0.12 0.22 ++ +++ *+++++ ++ ++ # peak 2010 # SUP 4.22 HB3 CYS 56 - HN TYR 59 # SUP 3.06 Upper HG3 PRO 37 - HN ASP- 44 4.59 17 0.24 0.46 ++ +++ +++++++++++* # peak 2046 # SUP 1.33 Upper QD1 LEU 45 - HD3 PRO 46 4.09 17 0.19 0.32 ++*+++ +++ +++++++ + # peak 2062 # SUP 7.52 Upper HA ASP- 42 - HD2 PRO 43 2.88 8 0.08 0.14 * ++ ++++ + # peak 2067 # SUP 5.85 Upper HA1 GLY 47 - HA ILE 61 4.20 14 0.26 0.46 ++ *+ +++++++++ + # peak 2077 # SUP 1.08 HA1 GLY 47 - HA1 GLY 49 # SUP 2.18 Upper HD3 ARG+ 52 - QD2 LEU 54 4.29 10 0.14 0.39 + + + + * +++ ++ # peak 2127 # SUP 1.86 HB2 LEU 45 - HD3 ARG+ 52 # SUP 0.30 Upper QD1 ILE 61 - HA ASN 65 5.43 7 0.09 0.43 + +++* + + # peak 2162 # SUP 0.67 Upper HG LEU 54 - HA LEU 79 4.39 9 0.09 0.37 *+ ++ + + ++ + # peak 2174 # SUP 0.75 Upper HA LEU 66 - HA HIS 69 4.78 20 0.37 0.53 ++++++++++++++*+++++ # peak 2178 # SUP 2.67 Upper HA LYS+ 67 - HB3 PHE 70 4.42 16 0.18 0.32 +++++*+ ++++++++ + # peak 2189 # SUP 3.57 Upper HN GLN 81 - HG2 GLN 81 4.33 9 0.09 0.29 + * + ++++ ++ # peak 2213 # SUP 5.52 Upper HB2 CYS 53 - QD1 LEU 66 4.69 6 0.05 0.15 ++ + *+ + # peak 2235 # SUP 4.32 Upper HE1 HIS 69 - QD PHE 70 3.53 13 0.15 0.25 + +* ++ +++++++ + # peak 42 # SUP 2.15 HN HIS 69 - HE1 HIS 69 # SUP 4.65 Upper HA HIS 75 - HE1 HIS 75 4.50 6 0.07 0.15 +++ + +* # peak 50 # SUP 1.07 Upper QD TYR 87 - QB ALA 92 4.13 7 0.17 0.66 + ++++ + * # peak 81 # SUP 2.74 Upper QB ALA 57 - QD TYR 59 3.77 20 0.47 0.64 ++++++++++*+++++++++ # peak 91 # SUP 1.30 QD TYR 59 - HB2 LEU 79 # SUP 0.75 Upper QD1 LEU 45 - QD TYR 59 3.92 12 0.20 0.58 + ++ +* +++++ + + # peak 93 # SUP 5.58 QD TYR 59 - QD1 LEU 79 # SUP 1.82 Upper HA CYS 53 - QD PHE 70 4.27 8 0.07 0.21 + + + ++* + + # peak 133 # SUP 1.76 Upper HE1 HIS 69 - QD PHE 70 3.64 9 0.07 0.16 + * + ++ +++ + # peak 135 # SUP 2.15 Upper QD PHE 70 - HG2 ARG+ 71 4.39 10 0.12 0.31 ++ ++ + +++* + # peak 137 # SUP 4.95 HG2 LYS+ 67 - QD PHE 70 # SUP 3.04 HD3 LYS+ 67 - QD PHE 70 # SUP 2.79 HB2 LEU 54 - QD PHE 70 # SUP 1.62 QD PHE 70 - HG3 LYS+ 73 # SUP 0.37 Upper HG LEU 66 - QD PHE 70 3.79 6 0.06 0.29 +* ++ ++ # peak 139 # SUP 5.04 Upper QD2 LEU 66 - QD PHE 70 4.11 18 0.37 0.85 ++++++++++ ++++ ++*+ # peak 140 # SUP 2.55 Upper QD1 LEU 66 - QD PHE 70 3.77 15 0.24 0.74 ++ +++ ++++++* +++ # peak 141 # SUP 6.64 Upper HB2 ARG+ 58 - QE PHE 60 3.82 7 0.07 0.28 + + +*++ + # peak 157 # SUP 6.73 QE PHE 60 - HG LEU 66 # SUP 2.28 QE PHE 60 - QD1 ILE 61 # SUP 5.40 Upper HN LEU 66 - QE PHE 70 3.61 20 0.55 0.76 +*++++++++++++++++++ # peak 166 # SUP 3.58 QE PHE 70 - HN ARG+ 71 # SUP 7.25 Upper QD PHE 60 - HZ PHE 70 4.17 17 0.19 0.36 + ++ ++++++*+++++ ++ # peak 175 # SUP 0.75 QD TYR 59 - HZ PHE 70 # SUP 0.46 Upper HA LYS+ 67 - HZ PHE 70 4.51 18 0.23 0.65 +++++++++++ +++ ++*+ # peak 178 # SUP 6.29 HA PHE 70 - HZ PHE 70 # SUP 4.88 Upper HB2 HIS 69 - HZ PHE 70 4.53 10 0.11 0.35 *++++ ++ + ++ # peak 181 # SUP 4.04 Angle PSI HIS 51 112.00 150.00 9 3.73 11.21 + +* + ++++ + Angle PSI CYS 53 118.00 150.00 10 4.92 8.58 * ++ +++ + + ++ Angle PHI ARG+ 58 210.00 254.00 6 4.05 6.63 + *+ + + + Angle PHI LYS+ 67 285.00 305.00 16 6.07 9.48 ++++++*+ ++++++ + + Angle PSI THR 68 309.00 329.00 20 8.50 11.07 +++++++++++++++++++* Angle PHI PHE 70 266.00 302.00 20 12.42 16.89 ++++*+++++++++++++++ Angle PSI PHE 70 329.00 5.00 17 7.70 12.99 + +++++*+++ ++++++ + Angle PSI ARG+ 78 312.00 332.00 9 4.59 8.62 + +++ +*+++ Angle PSI GLN 81 312.00 338.00 14 6.09 11.17 + +++ *++++++++ + Angle PHI LEU 82 271.00 301.00 9 4.68 9.02 + ++ *+ +++ + Angle PHI GLU- 90 283.00 303.00 13 5.78 13.79 + ++* ++ + + +++++ Angle PSI GLU- 90 311.00 331.00 7 4.44 10.38 *+ ++ + + + Angle PHI GLU- 91 273.00 305.00 13 5.51 10.35 +*++ + ++++ +++ + Angle PSI GLU- 91 309.00 349.00 10 4.95 11.23 +++* + + + +++ Angle PHI GLU- 93 284.00 304.00 10 4.49 11.47 ++++ + + * +++ 105 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.52 +/- 0.14 A (0.34..0.84 A) Average heavy atom RMSD to mean : 1.11 +/- 0.11 A (0.90..1.33 A)