Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.57 66 17.0 0.50 8 12.4 0.27 5 86.3 11.49 2 9.75 74 20.7 0.56 6 14.5 0.32 3 88.6 10.81 3 10.36 75 20.0 0.79 9 12.8 0.41 12 132.9 8.88 4 10.64 70 21.4 0.70 4 13.3 0.45 8 124.0 19.15 5 10.67 76 21.3 0.95 8 13.5 0.30 6 112.4 19.32 6 10.94 71 17.6 0.57 6 12.0 0.26 9 179.4 27.91 7 11.02 91 24.8 0.59 8 14.3 0.34 4 97.2 11.64 8 11.19 76 20.8 0.55 12 15.7 0.25 13 154.1 20.99 9 11.36 84 24.0 0.67 9 11.1 0.36 5 91.7 11.93 10 11.43 79 22.9 0.67 8 13.4 0.59 10 112.0 8.21 11 11.79 88 22.9 0.64 8 17.1 0.37 8 129.7 12.59 12 11.84 71 23.2 0.69 6 12.9 0.37 8 123.9 9.89 13 11.94 82 24.0 0.81 6 13.2 0.48 6 106.8 9.08 14 12.02 63 21.4 0.78 13 12.4 0.43 7 112.4 13.06 15 12.27 79 24.5 0.69 9 14.2 0.32 5 119.5 15.52 16 12.28 74 21.2 0.76 10 15.4 0.49 9 150.0 21.28 17 12.62 82 21.7 1.01 10 16.3 0.51 13 158.2 14.20 18 12.73 78 22.1 0.79 13 14.2 0.58 8 128.4 11.91 19 12.79 83 24.0 0.81 9 14.2 0.31 9 147.9 14.22 20 12.93 67 19.1 0.82 6 14.1 0.26 9 183.0 26.79 Ave 11.41 76 21.7 0.72 8 13.9 0.38 8 126.9 14.94 +/- 1.23 7 2.1 0.13 2 1.4 0.10 3 27.4 5.63 Min 7.57 63 17.0 0.50 4 11.1 0.25 3 86.3 8.21 Max 12.93 91 24.8 1.01 13 17.1 0.59 13 183.0 27.91 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 ARG+ 94 - HN ALA 95 3.45 6 0.09 0.18 + + ++ + * # peak 55 # SUP 2.08 Upper HA ALA 55 - HN ALA 96 4.76 12 0.19 0.76 ++++ ++ + ++*+ + # peak 129 # SUP 0.83 HA LEU 54 - HN ALA 96 # SUP 1.49 Upper HG2 GLN 81 - HN GLU- 90 4.80 10 0.12 0.47 ++++ + + +* ++ # peak 209 # SUP 1.84 Upper HA PRO 86 - HN TYR 87 3.23 8 0.11 0.30 + ++ ++ ++ * # peak 251 # SUP 3.21 Upper HG3 PRO 37 - HN GLU- 40 3.79 9 0.11 0.26 ++++ + +* + + # peak 272 # SUP 0.98 Upper HN GLU- 93 - HB3 GLU- 93 3.32 7 0.07 0.23 ++ + *+++ # peak 295 # SUP 3.29 HB3 GLU- 91 - HN GLU- 93 # SUP 1.36 Upper HN PHE 60 - QE PHE 60 5.01 9 0.10 0.24 +* ++ ++ + ++ # peak 319 # SUP 4.63 Upper HG3 PRO 46 - HN PHE 60 4.52 16 0.16 0.56 + ++++++* + ++ +++++ # peak 325 # SUP 1.14 HN PHE 60 - HB ILE 61 # SUP 4.81 Upper HA HIS 51 - HN PHE 60 5.33 7 0.10 0.34 + + ++ +* + # peak 328 # SUP 0.74 Upper HG3 ARG+ 71 - HN LYS+ 73 4.68 10 0.12 0.20 +* + + + + + ++ + # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.08 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.31 HB3 LEU 66 - HN LYS+ 73 # SUP 0.08 Upper HN HIS 69 - HB3 PHE 70 4.88 19 0.24 0.39 ++++*++++ ++++++++++ # peak 491 # SUP 5.08 Upper HN HIS 69 - HZ PHE 70 5.09 20 0.45 0.76 +++++++++++++++++*++ # peak 495 # SUP 4.89 Upper HA PHE 41 - HN ASP- 42 3.43 11 0.08 0.17 + ++ +++ ++++ * # peak 496 # SUP 3.99 Upper HN HIS 75 - HB3 LYS+ 76 3.77 8 0.09 0.30 + + ++ + * ++ # peak 519 # SUP 6.99 HN HIS 75 - HB2 ARG+ 78 # SUP 3.19 HN HIS 75 - HB3 LYS+ 77 # SUP 3.37 Upper HB2 LEU 54 - HN LYS+ 80 4.93 10 0.11 0.41 + + ++ ++ + ++ * # peak 549 # SUP 2.54 Upper HB3 ASN 65 - HN LYS+ 67 5.05 14 0.17 0.39 ++ +*++ + + ++++ ++ # peak 569 # SUP 3.81 Upper HN LEU 79 - HG3 LYS+ 80 3.99 18 0.21 0.45 +++++++++++++++ ++* # peak 588 # SUP 5.10 HN LEU 79 - HG2 LYS+ 80 # SUP 6.40 HN LEU 79 - HD2 LYS+ 80 # SUP 4.86 HG2 LYS+ 76 - HN LEU 79 # SUP 1.86 Upper HG3 ARG+ 71 - HN SER 72 4.35 20 0.21 0.42 ++++*+++++++++++++++ # peak 626 # SUP 5.89 Upper HN SER 72 - HG3 LYS+ 73 5.02 8 0.11 0.28 ++++*+ ++ # peak 628 # SUP 2.97 HG2 LYS+ 67 - HN SER 72 # SUP 0.75 HN SER 72 - HG3 LYS+ 76 # SUP 2.19 HN SER 72 - HD2 LYS+ 76 # SUP 1.00 Upper HN HIS 69 - HN SER 72 5.50 18 0.22 0.36 +++ ++*+++++++ +++++ # peak 632 # SUP 1.50 Upper HN ARG+ 58 - HG3 ARG+ 58 4.08 17 0.22 0.37 ++++++++++ ++ +*++ + # peak 651 # SUP 4.76 Upper HN GLY 48 - HA1 GLY 49 4.52 7 0.08 0.26 +++ + *+ + # peak 694 # SUP 3.80 HN GLY 48 - HA ILE 61 # SUP 1.29 Upper HA PRO 46 - HN GLY 48 4.90 9 0.10 0.32 +++ + + +* ++ # peak 696 # SUP 3.85 Upper HN LEU 66 - HG2 LYS+ 67 5.10 7 0.06 0.25 + +* ++ + + # peak 725 # SUP 5.37 Upper HG3 ARG+ 52 - HN CYS 53 4.89 6 0.09 0.41 + + ++ + * # peak 762 # SUP 5.86 Upper HN ARG+ 78 - HG3 ARG+ 78 3.93 10 0.20 0.46 +++ +++ + + + * # peak 767 # SUP 7.73 Upper HN LEU 45 - HD2 PRO 46 4.76 18 0.19 0.27 ++++ ++++++*+++++ ++ # peak 786 # SUP 6.26 Upper HA PRO 43 - HN LEU 45 4.87 11 0.20 0.61 ++ ++ + *++ +++ # peak 789 # SUP 2.28 Upper HN ASP- 44 - HG LEU 45 4.96 17 0.26 0.59 +++ + +++++*++++ +++ # peak 844 # SUP 3.78 Upper HB3 LYS+ 67 - HN THR 68 3.90 8 0.06 0.15 + + +++ + *+ # peak 848 # SUP 6.75 HB3 LEU 66 - HN THR 68 # SUP 4.02 Upper HN GLY 49 - HG LEU 50 5.14 6 0.11 0.50 + ++ +* + # peak 872 # SUP 5.41 Upper HA VAL 84 - HN GLU- 85 3.42 7 0.07 0.22 ++ *+ + + + # peak 899 # SUP 3.00 Upper HN GLU- 91 - HG2 GLU- 93 4.22 7 0.12 0.70 + + ++ + + * # peak 941 # SUP 0.94 Upper HN ALA 95 - HA ALA 96 4.30 20 0.45 0.64 ++++++++++*+++++++++ # peak 970 # SUP 1.00 Upper HB3 GLN 81 - HA GLN 89 4.01 14 0.21 0.63 + +++++ ++ *+++++ # peak 264 # SUP 0.94 Upper HB3 PRO 37 - HA GLU- 40 3.82 12 0.15 0.54 + ++ ++ *+ +++ ++ # peak 276 # SUP 0.75 Upper HA GLU- 40 - HG2 LYS+ 80 3.97 15 0.15 0.31 +++ +++ +++* +++++ # peak 280 # SUP 1.85 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.99 Upper HA LEU 50 - QD2 LEU 50 3.43 16 0.21 0.36 +++++++*+++ + ++ ++ # peak 319 # SUP 4.97 Upper HB3 ASP- 42 - HD3 PRO 43 4.41 15 0.23 0.40 ++ ++++++ +++*+++ # peak 393 # SUP 3.94 Upper HG3 PRO 37 - HD3 PRO 43 3.06 12 0.15 0.36 * + + ++ +++++++ # peak 410 # SUP 1.49 Upper HB3 GLU- 93 - HG2 GLU- 93 2.40 13 0.18 0.34 *+ ++ + ++ ++++++ # peak 570 # SUP 3.39 HB3 GLU- 91 - HG2 GLU- 93 # SUP 2.34 Upper HA ALA 92 - HG2 GLU- 93 3.85 8 0.10 0.30 + + * + + +++ # peak 573 # SUP 3.12 HG2 GLU- 93 - HA ARG+ 94 # SUP 3.38 HA GLN 89 - HG2 GLU- 93 # SUP 0.75 Upper HB3 GLU- 91 - HA ALA 92 3.64 8 0.12 0.48 +++ + ++* + # peak 683 # SUP 2.06 HA GLN 89 - HB3 GLU- 91 # SUP 0.26 HA GLN 89 - HB3 GLU- 90 # SUP 2.01 Upper HA LYS+ 80 - HD3 LYS+ 80 4.01 6 0.07 0.28 ++ * ++ + # peak 729 # SUP 5.19 HD3 LYS+ 67 - HB THR 68 # SUP 3.78 Upper HG LEU 45 - HD2 ARG+ 52 5.11 12 0.12 0.36 ++ +* ++ + + ++ + + # peak 822 # SUP 0.72 HG LEU 45 - HB2 TYR 59 # SUP 1.31 Upper HB3 LEU 54 - HG2 LYS+ 80 3.53 17 0.32 1.01 +++ +++ ++++++++*+ + # peak 870 # SUP 0.02 HB3 LEU 54 - HG3 LYS+ 80 # SUP 0.02 HG2 LYS+ 80 - HB3 ARG+ 94 # SUP 0.02 Upper HD3 PRO 46 - HB2 ARG+ 52 5.50 6 0.08 0.21 * ++++ + # peak 955 # SUP 0.75 Upper HD2 PRO 46 - HB2 ARG+ 52 4.38 16 0.28 0.46 + + +++ +++++*+++++ # peak 956 # SUP 0.75 Upper HG LEU 45 - QD2 LEU 50 3.95 17 0.37 0.64 ++++++++++++* ++ ++ # peak 1260 # SUP 3.00 Upper HG LEU 45 - HG LEU 50 3.37 7 0.15 0.79 + + +++ *+ # peak 1272 # SUP 4.02 Upper QD2 LEU 54 - HA LEU 82 3.55 20 0.29 0.57 +++*++++++++++++++++ # peak 1361 # SUP 2.82 Upper HN HIS 69 - HA PHE 70 4.77 20 0.31 0.35 ++++*+++++++++++++++ # peak 1514 # SUP 5.37 Upper HB2 ARG+ 58 - HZ PHE 60 5.50 6 0.06 0.23 + +* + ++ # peak 1530 # SUP 1.79 Upper HG12 ILE 61 - HA ASN 65 5.13 20 0.24 0.40 ++++++++++*+++++++++ # peak 1584 # SUP 1.32 Upper HB3 PHE 41 - QD1 LEU 50 4.68 14 0.25 0.70 + *+++ + ++++ ++++ # peak 1610 # SUP 0.74 HB2 PHE 41 - QD1 LEU 50 # SUP 0.75 Upper HG LEU 66 - HA LYS+ 67 4.10 8 0.09 0.21 ++ * +++ ++ # peak 1647 # SUP 7.28 HA SER 63 - HG LEU 66 # SUP 3.96 Upper HB2 LEU 82 - HN ALA 96 4.00 11 0.12 0.37 + +* +++ +++ ++ # peak 1673 # SUP 1.50 Upper HN GLY 49 - QD1 LEU 50 4.62 16 0.17 0.40 +++ +++++* ++ +++++ # peak 1686 # SUP 4.70 Upper QD2 LEU 54 - HG3 ARG+ 78 4.80 10 0.16 0.62 +++ ++ * ++ ++ # peak 1734 # SUP 1.73 Upper HD2 ARG+ 58 - HB2 TYR 59 3.29 13 0.12 0.27 + + ++ ++++ ++*++ # peak 1772 # SUP 5.34 Upper HA LEU 45 - HB2 TYR 59 5.17 13 0.12 0.33 ++ ++ ++* ++ ++++ # peak 1779 # SUP 1.81 Upper HB2 TYR 87 - HN SER 88 3.55 6 0.06 0.41 ++ + + * + # peak 1810 # SUP 3.51 HB3 TYR 87 - HN SER 88 # SUP 4.15 Upper HB2 TYR 87 - HN TYR 101 3.96 9 0.10 0.36 ++ + ++*+ + + # peak 1811 # SUP 4.14 HB3 TYR 87 - HN TYR 101 # SUP 4.45 Upper HN GLU- 90 - HG2 GLU- 93 4.13 8 0.13 0.45 + ++ ++ ++ * # peak 1840 # SUP 0.96 Upper HA THR 64 - HB3 LYS+ 67 3.83 14 0.19 0.47 ++ +++++*++ + ++ + # peak 1880 # SUP 2.16 HA THR 64 - HB3 LEU 66 # SUP 2.26 Upper HA THR 68 - HA HIS 69 4.30 20 0.38 0.40 ++++*+++++++++++++++ # peak 1891 # SUP 4.39 Upper HA THR 68 - HB3 HIS 69 5.50 18 0.20 0.37 + ++++++++++*++++++ # peak 1892 # SUP 4.47 Upper HB2 PHE 60 - HG LEU 66 4.87 14 0.15 0.29 ++ + + ++ +*+++ +++ # peak 1895 # SUP 3.91 HG LEU 66 - HB2 HIS 69 # SUP 3.87 Upper HA HIS 51 - HG LEU 66 4.13 15 0.32 0.64 ++ ++++ ++++ *++ ++ # peak 1897 # SUP 2.23 Upper HN LEU 66 - HG LEU 66 4.47 14 0.12 0.17 ++ +++*++ ++ ++ ++ # peak 1900 # SUP 7.74 Upper HG LEU 66 - QD PHE 70 4.19 8 0.11 0.73 + ++ ++*+ + # peak 1902 # SUP 3.98 HG LEU 66 - HN HIS 69 # SUP 6.07 Upper HN ARG+ 52 - HG LEU 66 4.24 7 0.07 0.18 + + + +++ * # peak 1904 # SUP 4.08 Upper HN ALA 55 - HB3 CYS 56 5.29 6 0.07 0.22 +* + + + + # peak 2010 # SUP 4.14 HB3 CYS 56 - HE1 HIS 75 # SUP 0.75 Upper HB2 CYS 56 - HB2 ARG+ 58 5.24 6 0.05 0.16 + * ++ ++ # peak 2020 # SUP 3.37 Upper QD1 LEU 45 - HD2 PRO 46 3.99 7 0.07 0.28 + +* ++ + + # peak 2055 # SUP 7.39 Upper QD1 LEU 45 - HD3 PRO 46 4.16 8 0.11 0.41 +++ + ++ * + # peak 2062 # SUP 7.21 Upper HA1 GLY 47 - HA ILE 61 4.26 17 0.22 0.44 ++* ++++ ++++++++ ++ # peak 2077 # SUP 1.02 HA1 GLY 47 - HA1 GLY 49 # SUP 2.19 Upper QD2 LEU 45 - HA1 GLY 49 4.35 7 0.10 0.30 + ++ ++ +* # peak 2095 # SUP 3.99 Upper HB2 LEU 45 - HD3 ARG+ 52 4.36 8 0.10 0.33 *+ + ++++ + # peak 2127 # SUP 0.72 Upper HA LEU 66 - HA HIS 69 4.85 20 0.25 0.71 +++++++++++++*++++++ # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HN LYS+ 77 4.06 15 0.16 0.42 ++++ +++++++ ++*+ # peak 2183 # SUP 8.29 Upper HN GLN 81 - HG2 GLN 81 4.40 9 0.09 0.26 ++ ++++ * + + # peak 2213 # SUP 5.29 Upper HB2 SER 72 - HE1 HIS 75 5.11 19 0.39 0.82 ++++++++++ ++++++++* # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA HIS 75 - HE1 HIS 75 5.13 6 0.07 0.34 + + * + ++ # peak 50 # SUP 1.45 Upper HB2 CYS 53 - HE1 HIS 75 4.15 14 0.20 0.81 ++ +++++ ++ + + ++* # peak 52 # SUP 0.12 HB3 ASP- 74 - HE1 HIS 75 # SUP 1.93 Upper HE1 HIS 75 - HB2 ARG+ 78 4.59 17 0.31 0.63 ++ +++ +++*+++++ +++ # peak 54 # SUP 2.29 HB3 LEU 54 - HE1 HIS 75 # SUP 0.21 Upper QD TYR 87 - HA GLN 89 4.67 15 0.20 0.69 +++ ++ +++ *+++ +++ # peak 77 # SUP 0.56 HA VAL 84 - QD TYR 87 # SUP 0.75 Upper HD2 ARG+ 58 - QD TYR 59 3.56 18 0.23 0.39 +++++++ +++++*+++++ # peak 88 # SUP 5.77 Upper HA CYS 53 - QD PHE 70 4.87 12 0.18 0.64 +++ + + + ++*++ + # peak 133 # SUP 1.81 Upper HG LEU 66 - QD PHE 70 4.32 10 0.13 0.78 + +++ ++*+ ++ # peak 139 # SUP 3.98 Upper QE PHE 60 - HN LEU 66 4.20 20 0.30 0.54 ++++++++++*+++++++++ # peak 148 # SUP 2.72 Upper HB2 CYS 53 - QE PHE 60 4.08 14 0.22 0.45 *+ + +++ ++ ++++ ++ # peak 152 # SUP 2.93 HD2 ARG+ 58 - QE PHE 60 # SUP 4.59 Upper QE PHE 60 - HG LEU 66 4.35 13 0.22 0.47 +++++* + +++ ++ + # peak 157 # SUP 3.48 QE PHE 60 - QD1 ILE 61 # SUP 4.62 Upper HN LEU 66 - QE PHE 70 4.11 20 0.49 0.81 ++++++++++++*+++++++ # peak 166 # SUP 3.05 Upper HA LYS+ 67 - HZ PHE 70 5.18 6 0.14 0.56 + + +++ * # peak 178 # SUP 5.82 HA PHE 70 - HZ PHE 70 # SUP 4.63 HA THR 68 - HZ PHE 70 # SUP 4.18 Upper HA2 GLY 49 - QE TYR 59 4.39 11 0.11 0.31 * +++ + ++++ ++ # peak 220 # SUP 3.25 Upper QD1 LEU 50 - QE TYR 59 4.77 11 0.13 0.56 ++ ++ ++*+ +++ # peak 227 # SUP 1.42 Upper QD1 LEU 45 - QE TYR 59 4.10 9 0.09 0.27 +++ + ++ *+ + # peak 228 # SUP 2.00 Upper QG2 VAL 84 - QE TYR 87 5.09 11 0.11 0.30 + ++ + +++ ++*+ # peak 239 # SUP 0.75 Angle PSI HIS 51 112.00 150.00 16 6.56 9.89 + ++++++++*++ ++++ Angle PSI THR 68 309.00 329.00 20 10.28 12.19 ++++++++++*+++++++++ Angle PSI ARG+ 78 312.00 332.00 8 3.13 12.38 + ++ ++ +*+ Angle PSI LEU 79 310.00 330.00 12 6.09 19.32 + + * ++ +++ +++ + Angle PSI GLN 81 312.00 338.00 7 6.24 21.28 ++ + +*++ Angle PHI LEU 82 271.00 301.00 7 5.34 16.51 ++ * ++++ Angle PHI GLU- 90 283.00 303.00 8 4.85 14.20 ++ + ++ +* + Angle PSI GLU- 93 312.00 332.00 6 4.06 19.96 ++ + + +* 99 violated distance constraints. 8 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.67 +/- 0.22 A (0.42..1.19 A) Average heavy atom RMSD to mean : 1.27 +/- 0.28 A (0.97..2.05 A)