Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.07 59 15.8 0.52 5 10.5 0.33 8 118.0 11.51 2 7.19 61 16.7 0.51 5 10.4 0.31 8 115.4 11.61 3 7.21 62 16.1 0.52 7 10.9 0.29 7 116.1 11.91 4 7.40 62 16.5 0.48 6 11.0 0.31 7 111.2 12.48 5 7.44 61 16.0 0.49 10 11.6 0.30 9 113.9 11.21 6 7.69 62 15.6 0.52 8 12.7 0.31 9 109.7 11.54 7 8.00 64 17.0 0.49 9 13.3 0.27 7 97.4 11.08 8 8.14 61 17.2 0.64 4 13.0 0.27 9 110.0 10.39 9 8.25 60 17.9 0.54 7 11.1 0.32 7 121.5 12.31 10 8.30 54 16.5 0.54 8 12.9 0.43 6 104.9 11.53 11 8.30 63 17.3 0.49 4 12.5 0.34 7 122.4 12.46 12 8.72 69 18.0 0.59 7 13.1 0.32 13 137.4 11.14 13 8.78 66 18.0 0.64 5 13.0 0.32 9 112.7 11.94 14 8.98 63 18.1 0.55 8 12.8 0.30 9 120.5 16.44 15 9.03 61 17.4 0.54 7 13.6 0.31 12 140.5 13.27 16 9.04 61 17.9 0.55 10 13.3 0.31 7 108.5 11.45 17 9.07 64 17.7 0.63 7 12.4 0.31 10 131.0 16.74 18 9.11 62 17.8 0.61 9 13.3 0.27 9 139.8 12.88 19 9.27 69 19.6 0.52 7 12.0 0.34 10 136.5 12.66 20 9.34 70 19.9 0.57 11 13.0 0.32 8 114.2 14.17 Ave 8.32 63 17.3 0.55 7 12.3 0.31 9 119.1 12.44 +/- 0.75 4 1.1 0.05 2 1.0 0.03 2 11.9 1.62 Min 7.07 54 15.6 0.48 4 10.4 0.27 6 97.4 10.39 Max 9.34 70 19.9 0.64 11 13.6 0.43 13 140.5 16.74 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 3.30 6 0.08 0.34 ++ + * + + # peak 18 # SUP 3.62 Upper HN ASP- 36 - HG2 PRO 37 4.12 10 0.12 0.29 +++ * ++ ++ + + # peak 93 # SUP 3.59 HN ASP- 36 - HG3 PRO 43 # SUP 1.06 Upper HB3 GLU- 93 - HN ARG+ 94 3.94 19 0.29 0.44 +++++++++++++++*++ + # peak 173 # SUP 4.56 Upper HA GLN 89 - HN GLU- 90 3.38 15 0.15 0.21 +++* ++++++ ++ + ++ # peak 203 # SUP 1.74 HN GLU- 90 - HA GLU- 93 # SUP 1.50 HN GLU- 90 - HA ALA 92 # SUP 1.07 Upper HN GLU- 90 - HG2 GLU- 93 4.13 14 0.17 0.47 ++++ + ++++ + + +*+ # peak 204 # SUP 3.05 Upper HG2 GLN 81 - HN GLU- 90 4.71 6 0.08 0.35 + ++ * + + # peak 209 # SUP 1.84 Upper HN THR 64 - HA ASN 65 4.64 20 0.32 0.36 ++++++++++++++*+++++ # peak 248 # SUP 3.06 Upper HA PRO 86 - HN TYR 87 3.16 11 0.20 0.38 + * +++ + + ++++ # peak 251 # SUP 3.32 Upper HN TYR 87 - HB3 GLU- 91 3.89 6 0.12 0.48 ++ + +* + # peak 267 # SUP 2.85 HB3 GLU- 91 - HN MET 98 # SUP 0.02 Upper HN GLU- 93 - HB3 GLU- 93 3.26 6 0.05 0.20 + + +* ++ # peak 295 # SUP 3.62 Upper QB ALA 92 - HN GLU- 93 3.58 16 0.15 0.21 ++++ ++++++ + +*+ ++ # peak 297 # SUP 3.52 Upper HB2 ARG+ 52 - HN LEU 54 4.82 20 0.29 0.43 +++++++++++++++++++* # peak 400 # SUP 1.04 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HG3 ARG+ 71 - HN LYS+ 73 4.59 20 0.22 0.40 +++*++++++++++++++++ # peak 407 # SUP 1.88 HN LYS+ 73 - HB3 LYS+ 76 # SUP 1.03 HN LYS+ 73 - HB3 LYS+ 77 # SUP 1.34 Upper QD2 LEU 50 - HN HIS 51 4.92 11 0.11 0.26 +++ * ++ ++ +++ # peak 437 # SUP 6.82 Upper HN HIS 69 - HB3 PHE 70 4.78 20 0.39 0.46 ++++++*+++++++++++++ # peak 491 # SUP 4.77 Upper HB2 LYS+ 80 - HN GLN 81 4.14 6 0.06 0.14 + ++ + *+ # peak 511 # SUP 6.68 Upper HN GLN 81 - HG3 GLN 81 4.24 9 0.08 0.36 ++ + *+ ++ ++ # peak 512 # SUP 5.64 Upper HN HIS 75 - HB3 LYS+ 77 3.70 18 0.17 0.29 ++++++++++ + ++++++* # peak 519 # SUP 6.08 HN HIS 75 - HB3 LYS+ 76 # SUP 5.92 HG3 ARG+ 71 - HN HIS 75 # SUP 4.43 Upper HG3 ARG+ 78 - HN LYS+ 80 3.95 20 0.32 0.38 *+++++++++++++++++++ # peak 551 # SUP 3.57 Upper HN LYS+ 67 - QE PHE 70 5.05 10 0.10 0.37 ++ + + + ++ + +* # peak 575 # SUP 3.45 Upper HN LEU 79 - HG LEU 79 3.82 13 0.11 0.32 ++*++++ + + ++++ # peak 585 # SUP 8.49 Upper HN LEU 79 - HG3 LYS+ 80 3.91 16 0.22 0.44 +++ * +++++++ +++ ++ # peak 588 # SUP 5.16 HN LEU 79 - HG2 LYS+ 80 # SUP 5.87 HN LEU 79 - HD2 LYS+ 80 # SUP 5.15 HG2 LYS+ 76 - HN LEU 79 # SUP 1.39 Upper HN LYS+ 76 - HG2 LYS+ 76 4.25 13 0.21 0.36 + + +++++ +++ + +* # peak 612 # SUP 6.69 Upper HN CYS 53 - HB2 LEU 79 4.26 20 0.40 0.57 +++++++++++++++++++* # peak 755 # SUP 1.31 HN CYS 53 - QB ALA 55 # SUP 0.82 HN CYS 53 - QB ALA 57 # SUP 1.27 Upper HG LEU 54 - HN ALA 55 4.67 8 0.10 0.26 + * + + + + ++ # peak 799 # SUP 6.60 Upper HN LYS+ 77 - HG3 ARG+ 78 5.14 14 0.15 0.30 +++++++ + + +++ *+ # peak 836 # SUP 4.12 Upper HN ASP- 44 - HG LEU 45 4.86 8 0.09 0.46 ++ ++ +++ * # peak 844 # SUP 3.78 Upper HN GLY 49 - HG LEU 50 5.04 7 0.05 0.29 ++ + +++ * # peak 872 # SUP 5.23 Upper HB3 PHE 60 - HN ASP- 62 4.42 11 0.13 0.32 +++ + + + +++*+ # peak 879 # SUP 6.12 Upper QG2 VAL 84 - HN GLU- 85 4.06 7 0.07 0.25 ++++*+ + # peak 906 # SUP 3.62 Upper HA GLU- 40 - HN PHE 41 3.24 9 0.11 0.32 ++* ++ + ++ + # peak 931 # SUP 3.35 HN PHE 41 - HA PRO 43 # SUP 0.71 Upper HN GLU- 91 - HG2 GLU- 93 4.14 18 0.39 0.52 ++++++++*+++++ + +++ # peak 941 # SUP 1.13 Upper HN SER 88 - HA2 GLY 97 4.52 6 0.05 0.24 + + + + + * # peak 954 # SUP 1.50 Upper HN HIS 51 - HN ARG+ 52 4.39 12 0.11 0.18 + +++ + + ++ ++ *+ # peak 1018 # SUP 4.28 Upper HN PHE 41 - HB2 ASP- 42 5.41 6 0.13 0.55 + + + + * + # peak 1511 # SUP 3.25 HB3 ASP- 36 - HN PHE 41 # SUP 0.41 Upper HA GLN 81 - HA VAL 84 3.66 10 0.16 0.63 + + ++ ++*+++ # peak 108 # SUP 1.71 HA LYS+ 80 - HA VAL 84 # SUP 1.03 Upper HB3 GLN 81 - HA GLN 89 4.06 13 0.14 0.34 + +++ + +*+++++ + # peak 264 # SUP 0.84 Upper HG2 PRO 37 - HA GLU- 40 3.40 17 0.31 0.64 +++++++ ++ +* ++++++ # peak 277 # SUP 2.25 HA GLU- 40 - HG3 PRO 43 # SUP 0.95 HA GLU- 40 - HB3 PRO 43 # SUP 0.45 Upper HG LEU 45 - HA LEU 50 3.96 11 0.10 0.25 + ++++ ++++*+ # peak 316 # SUP 2.38 Upper HB3 GLU- 40 - HD2 PRO 43 3.12 12 0.17 0.54 +++ + + *++ + ++ + # peak 402 # SUP 0.88 Upper HA PHE 41 - HD3 PRO 43 3.97 20 0.34 0.46 +++*++++++++++++++++ # peak 404 # SUP 3.48 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.59 14 0.14 0.36 +++++++*++ + + + + # peak 477 # SUP 3.98 Upper HB3 GLU- 93 - HG2 GLU- 93 2.40 6 0.09 0.24 * + ++ ++ # peak 570 # SUP 3.49 Upper HG2 GLN 81 - HA GLN 89 3.94 8 0.09 0.40 ++ + ++ + * + # peak 595 # SUP 4.00 Upper HB2 ARG+ 71 - HB3 SER 72 4.21 7 0.08 0.31 + + +* ++ + # peak 678 # SUP 4.25 Upper HG2 LYS+ 80 - HA ALA 96 4.46 7 0.07 0.29 + + + + ++* # peak 867 # SUP 1.34 HG3 LYS+ 80 - HA ALA 96 # SUP 0.75 Upper QD2 LEU 54 - HA LEU 82 3.17 6 0.07 0.24 + ++++ * # peak 906 # SUP 3.54 Upper HB2 ASP- 44 - HA LEU 45 3.46 20 0.28 0.37 +++++*++++++++++++++ # peak 1058 # SUP 4.84 Upper HG LEU 45 - HG LEU 50 3.41 7 0.08 0.23 +++ + + + * # peak 1272 # SUP 4.06 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.26 12 0.14 0.28 ++ +++ + + ++++* # peak 1520 # SUP 2.25 Upper HB2 ARG+ 58 - HZ PHE 60 5.50 10 0.12 0.27 ++++ +++ + + * # peak 1530 # SUP 1.08 Upper HA PHE 60 - HB ILE 61 5.03 12 0.10 0.18 +++ ++ ++* + +++ # peak 1577 # SUP 6.21 Upper HA PHE 60 - HG13 ILE 61 5.50 18 0.19 0.35 +++++++++*++ +++++ + # peak 1588 # SUP 5.78 Upper HN GLU- 40 - HB3 PHE 41 4.68 7 0.09 0.35 +*+ + + + + # peak 1618 # SUP 2.13 HN GLU- 40 - HB2 PHE 41 # SUP 2.34 Upper HA PHE 41 - HB3 ASP- 42 5.50 8 0.07 0.19 ++ ++* + + + # peak 1711 # SUP 5.94 Upper HA CYS 53 - HB2 LEU 54 5.48 7 0.06 0.19 ++ + + + *+ # peak 1720 # SUP 5.42 Upper HD2 ARG+ 78 - HG LEU 82 4.98 10 0.10 0.22 + ++++ +++ + * # peak 1733 # SUP 1.74 Upper HG3 ARG+ 78 - HG LEU 82 4.85 19 0.20 0.30 +++ +++++++++*++++++ # peak 1734 # SUP 1.74 Upper HB3 PRO 46 - HB2 TYR 59 5.50 12 0.13 0.26 +++ ++++ * ++++ # peak 1771 # SUP 2.68 Upper HB2 TYR 87 - QB ALA 92 5.23 12 0.13 0.27 ++++ ++ + + *+ + + # peak 1814 # SUP 1.78 HB3 TYR 87 - QB ALA 92 # SUP 1.13 Upper HN GLU- 90 - HB3 GLU- 93 4.64 14 0.20 0.51 + + +++ ++ + *+ ++++ # peak 1854 # SUP 2.30 Upper HB3 LYS+ 67 - HA THR 68 3.87 13 0.12 0.20 ++++ +++++++* + # peak 1880 # SUP 6.34 HA THR 68 - HG3 ARG+ 71 # SUP 3.74 Upper HA THR 68 - HG3 ARG+ 71 4.13 19 0.21 0.31 +++*+++++++++ ++++++ # peak 1886 # SUP 3.74 Upper HA THR 68 - HD3 ARG+ 71 4.46 7 0.18 0.54 + + +* ++ + # peak 1888 # SUP 3.11 Upper HA THR 68 - HA HIS 69 4.35 20 0.47 0.48 ++++++++++++*+++++++ # peak 1891 # SUP 5.43 Upper HB3 HIS 51 - HG LEU 66 4.12 20 0.35 0.47 +++++++++*++++++++++ # peak 1896 # SUP 1.96 Upper HA CYS 53 - QD1 LEU 66 4.80 20 0.37 0.49 +++++++*++++++++++++ # peak 1899 # SUP 2.25 Upper HB2 HIS 69 - HZ PHE 70 5.50 8 0.09 0.26 + *++++ + + # peak 1945 # SUP 3.55 Upper HG2 ARG+ 52 - HB2 LEU 79 3.85 20 0.31 0.49 +++++++++++*++++++++ # peak 1959 # SUP 1.77 HG2 ARG+ 52 - QB ALA 57 # SUP 0.41 Upper HA SER 63 - HN LYS+ 67 4.99 17 0.17 0.26 +++++++++ +++++ ++* # peak 1977 # SUP 3.48 Upper HD3 ARG+ 78 - HG LEU 79 4.29 10 0.13 0.31 ++ +++ + + + +* # peak 1988 # SUP 4.19 HD3 ARG+ 58 - HG LEU 79 # SUP 1.41 Upper HB2 CYS 56 - HG2 LYS+ 76 4.99 7 0.09 0.22 ++ ++++ * # peak 2018 # SUP 0.75 Upper HG3 ARG+ 71 - HB3 HIS 75 3.86 20 0.24 0.44 +++++++++++++++*++++ # peak 2027 # SUP 2.81 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.50 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.28 Upper HG3 PRO 37 - HN ASP- 44 4.71 13 0.13 0.43 ++++++ ++ ++ + *+ # peak 2046 # SUP 3.21 Upper HG3 PRO 37 - HA PRO 43 4.33 7 0.10 0.29 + * + + + + + # peak 2049 # SUP 4.62 HG3 PRO 37 - HA GLU- 40 # SUP 2.96 HG3 PRO 37 - HA ALA 39 # SUP 1.49 Upper HD2 ARG+ 58 - HG2 LYS+ 76 4.11 6 0.07 0.34 + + + + + * # peak 2122 # SUP 1.74 Upper HB2 CYS 53 - QD1 LEU 66 4.81 7 0.07 0.14 +++ * + + + # peak 2235 # SUP 2.25 Upper HE1 HIS 69 - QD PHE 70 4.32 12 0.11 0.23 *+ + ++ + + ++ +++ # peak 42 # SUP 2.33 HE1 HIS 69 - HN ARG+ 78 # SUP 2.11 HN HIS 69 - HE1 HIS 69 # SUP 4.29 Upper HE1 HIS 69 - HB2 LEU 79 4.12 8 0.09 0.30 +* +++ + ++ # peak 44 # SUP 3.49 HE1 HIS 69 - HG2 ARG+ 78 # SUP 2.01 Upper HA HIS 75 - HE1 HIS 75 5.50 9 0.08 0.18 + + + + +* +++ # peak 50 # SUP 2.02 Upper HA VAL 84 - QD TYR 87 5.00 10 0.11 0.41 +++ ++ * ++ ++ # peak 77 # SUP 0.75 QD TYR 87 - HA ALA 92 # SUP 1.82 QD TYR 87 - HA GLN 89 # SUP 0.25 Upper QD TYR 87 - QB ALA 92 5.05 9 0.17 0.51 ++ + + * + + + + # peak 81 # SUP 3.60 Upper HE1 HIS 69 - QD PHE 70 4.44 12 0.11 0.20 ++ * ++ ++ ++ + ++ # peak 135 # SUP 2.33 QD PHE 70 - HN LYS+ 77 # SUP 0.71 Upper HB3 CYS 53 - QD PHE 70 5.08 17 0.17 0.30 ++++ +++* +++++++++ # peak 136 # SUP 2.00 Upper HG3 LYS+ 67 - QD PHE 70 5.37 12 0.13 0.26 ++ + ++++ ++*++ # peak 138 # SUP 2.14 QD PHE 70 - HB2 LEU 79 # SUP 1.91 QD PHE 70 - HG2 ARG+ 78 # SUP 1.37 Upper HN LEU 66 - QE PHE 70 4.41 8 0.12 0.39 * ++ + + + + + # peak 166 # SUP 3.11 QE PHE 70 - HN ARG+ 71 # SUP 6.70 HN ARG+ 58 - QE PHE 70 # SUP 1.40 Upper HB2 PHE 60 - HZ PHE 60 5.50 20 0.25 0.26 +++++++++++*++++++++ # peak 188 # SUP 3.49 HB3 TYR 59 - HZ PHE 60 # SUP 3.26 Upper QE TYR 59 - HB2 LEU 79 4.66 10 0.13 0.33 + ++ + + *+++ + # peak 224 # SUP 1.89 QE TYR 59 - HG2 ARG+ 78 # SUP 1.30 Angle PSI CYS 53 118.00 150.00 20 11.35 13.27 ++++++++++++++*+++++ Angle PHI LEU 54 289.00 309.00 19 9.65 12.27 +++++++++++ ++*+++++ Angle PSI THR 68 309.00 329.00 13 5.34 8.88 ++++++*+ + + + ++ Angle PSI LYS+ 76 310.00 330.00 9 4.84 8.12 + +++++*+ + Angle PHI LYS+ 77 285.00 305.00 12 5.03 8.34 + + +++ +++ + ++* Angle PSI LEU 79 310.00 330.00 20 9.85 16.74 ++++++++++++++++*+++ Angle PHI LYS+ 80 286.00 306.00 13 5.16 7.20 ++++++ ++ ++*++ Angle PSI GLN 89 305.00 355.00 13 5.19 11.78 ++++ + +++*++ + + Angle PHI GLU- 90 283.00 303.00 15 6.30 16.44 ++ ++ ++ +++*+ ++++ Angle PSI GLU- 90 311.00 331.00 7 4.74 9.83 + +++ *++ 88 violated distance constraints. 10 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.59 +/- 0.16 A (0.32..0.97 A) Average heavy atom RMSD to mean : 1.02 +/- 0.14 A (0.77..1.31 A)