Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 50.21 63 51.4 1.98 51 32.7 0.49 21 275.3 19.88 2 50.61 57 46.8 2.67 49 32.2 0.73 22 259.1 30.56 3 52.03 68 52.8 1.93 49 34.9 0.60 27 302.2 21.29 4 52.56 81 55.1 1.72 56 35.3 0.50 23 304.9 22.20 5 53.69 62 50.8 1.79 49 34.9 0.59 19 295.6 26.78 6 55.15 61 49.7 1.51 59 37.0 0.73 32 335.5 22.17 7 55.21 70 55.5 1.53 55 35.1 0.67 21 294.4 20.29 8 55.57 78 56.1 1.75 61 37.2 0.51 21 302.1 25.26 9 55.73 68 55.0 1.62 59 37.1 0.52 21 310.9 24.83 10 55.97 73 54.3 1.57 54 36.9 0.57 25 336.6 22.76 11 56.44 69 53.9 1.95 52 35.1 0.69 21 315.3 25.27 12 56.48 53 46.4 2.80 56 37.6 0.82 20 293.3 29.67 13 56.60 72 56.6 1.89 54 33.9 0.52 22 288.0 20.20 14 56.61 67 51.6 2.02 52 36.9 0.71 24 278.9 26.94 15 57.38 70 55.5 1.43 66 38.9 0.71 21 304.9 34.85 16 57.51 81 56.9 1.49 67 41.8 0.66 17 249.6 31.11 17 57.63 65 52.9 2.56 50 34.8 0.62 21 303.6 27.35 18 58.13 81 59.8 2.39 47 30.5 0.52 18 295.6 40.56 19 58.36 82 60.6 1.37 62 39.7 0.64 21 310.7 35.66 20 59.57 75 57.1 2.61 51 32.8 0.67 20 305.2 35.29 Ave 55.57 70 53.9 1.93 55 35.8 0.62 22 298.1 27.15 +/- 2.49 8 3.7 0.44 6 2.6 0.09 3 20.8 5.81 Min 50.21 53 46.4 1.37 47 30.5 0.49 17 249.6 19.88 Max 59.57 82 60.6 2.80 67 41.8 0.82 32 336.6 40.56 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ASP- 74 - HG3 LYS+ 76 4.73 6 0.24 0.46 ++ +* ++ # peak 310 # SUP 2.52 HN ASP- 74 - HD3 LYS+ 76 # SUP 1.96 HG2 ARG+ 71 - HN ASP- 74 # SUP 0.42 Upper HN PHE 60 - QE PHE 60 4.77 10 0.48 1.11 + + ++ ++*+++ # peak 319 # SUP 5.21 Upper HN PHE 60 - HB ILE 61 4.31 7 0.26 1.04 ++ ++ * + + # peak 325 # SUP 5.55 HG3 PRO 46 - HN PHE 60 # SUP 1.05 Upper HN LEU 54 - HG2 LYS+ 67 4.68 6 0.23 0.66 * + + + + + # peak 400 # SUP 1.22 HB2 ARG+ 52 - HN LEU 54 # SUP 2.24 Upper HN LYS+ 73 - HB3 LYS+ 77 4.46 18 0.98 1.93 ++*++++++++++++ +++ # peak 407 # SUP 0.57 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.20 Upper HN LEU 50 - HN HIS 51 3.84 13 0.38 0.72 + +++++ + ++*+++ # peak 429 # SUP 6.50 Upper QD2 LEU 54 - HN ALA 57 4.65 13 0.50 1.09 ++ + ++*+ +++++ + # peak 476 # SUP 0.99 HN ALA 57 - HG LEU 82 # SUP 0.31 Upper HN HIS 69 - HB3 PHE 70 4.65 10 0.34 0.88 + *+ ++ ++ +++ # peak 491 # SUP 5.77 Upper HN HIS 75 - HB3 LYS+ 76 3.59 10 0.30 0.39 *+++ ++ + + + + # peak 519 # SUP 6.86 HN HIS 75 - HB3 LYS+ 77 # SUP 4.44 HN HIS 75 - HB2 ARG+ 78 # SUP 1.83 Upper HG3 ARG+ 78 - HN LYS+ 80 3.84 14 0.44 0.85 + + +++ +++*+++++ # peak 551 # SUP 3.61 Upper QD1 LEU 54 - HN LYS+ 67 4.46 13 0.48 1.17 ++ + +++* +++++ + # peak 567 # SUP 0.75 Upper HG2 LYS+ 77 - HN LEU 79 3.66 18 0.79 1.21 ++++++++++ ++ *+++++ # peak 578 # SUP 2.67 QB ALA 57 - HN LEU 79 # SUP 0.44 Upper HB3 SER 72 - HN LYS+ 76 4.89 6 0.16 0.56 + ++ * + + # peak 616 # SUP 3.11 HA ARG+ 71 - HN LYS+ 76 # SUP 1.11 Upper HN GLY 47 - HA ILE 61 5.13 9 0.30 0.88 + ++ *++ + + + # peak 707 # SUP 1.42 HN GLY 47 - HA1 GLY 49 # SUP 2.05 Upper HN ARG+ 52 - HB2 LEU 79 4.19 14 1.06 2.80 ++ ++ ++* +++++++ # peak 739 # SUP 5.94 Upper HN ARG+ 52 - HN CYS 53 4.01 20 0.45 0.56 ++++++++++*+++++++++ # peak 741 # SUP 4.60 Upper HN ARG+ 52 - HB2 PHE 60 4.87 15 0.79 1.95 ++++++++++*+++ + # peak 745 # SUP 3.92 Upper HN CYS 53 - HB2 LEU 79 4.14 15 0.46 1.08 * +++++++++ ++ ++ + # peak 755 # SUP 4.89 HN CYS 53 - QB ALA 55 # SUP 1.41 Upper HN CYS 53 - QD1 LEU 66 4.41 7 0.18 0.64 + + + + ++* # peak 764 # SUP 2.00 Upper HN LEU 45 - HG LEU 45 4.15 11 0.33 0.67 +++ + ++ +*++ + # peak 785 # SUP 7.01 Upper HN LEU 45 - HD2 PRO 46 4.53 9 0.24 0.46 +++ ++* ++ + # peak 786 # SUP 6.26 Upper HG LEU 54 - HN ALA 55 4.54 8 0.28 0.97 + + *+ + + ++ # peak 799 # SUP 6.06 Upper HG LEU 50 - HN TYR 59 4.38 17 0.61 0.98 + ++++++++++*+++ ++ # peak 817 # SUP 2.42 HN TYR 59 - HB3 LEU 79 # SUP 0.99 Upper HN GLY 49 - HB3 LEU 50 4.64 6 0.17 0.62 + ++* ++ # peak 865 # SUP 5.65 Upper HA PRO 46 - HN GLY 49 5.04 12 0.32 0.68 +++ + * +++ +++ + # peak 871 # SUP 2.05 Upper HA GLU- 40 - HN PHE 41 3.15 9 0.22 0.49 +++ * + + ++ + # peak 931 # SUP 3.02 HN PHE 41 - HA PRO 43 # SUP 0.92 Upper HN PHE 41 - HG3 ARG+ 78 4.26 9 0.25 0.81 +++++ + + + * # peak 934 # SUP 3.29 HN PHE 41 - HG3 PRO 43 # SUP 0.62 Upper HN PHE 41 - HB2 ARG+ 78 4.38 15 0.39 0.72 + +*+++++++ + + +++ # peak 937 # SUP 2.17 Upper HN HIS 51 - HN ARG+ 52 4.27 7 0.19 0.36 + ++ + ++* # peak 1018 # SUP 3.88 Upper HN HIS 69 - HZ PHE 70 4.85 9 0.32 0.83 + + *+ ++ + ++ # peak 1234 # SUP 4.39 Upper QD2 LEU 54 - HN LEU 66 4.40 13 0.74 1.98 * ++++++++ ++ + + # peak 1518 # SUP 2.25 Upper HA LYS+ 80 - HD3 LYS+ 80 4.08 6 0.19 0.60 + + + ++* # peak 218 # SUP 5.34 HD3 LYS+ 76 - HA LYS+ 80 # SUP 0.75 Upper HA LEU 54 - HG3 ARG+ 78 2.80 14 0.53 1.23 + ++++++*+ + ++++ # peak 238 # SUP 3.15 HA GLN 81 - HB3 GLU- 90 # SUP 0.09 HG3 ARG+ 78 - HA GLN 81 # SUP 0.38 Upper HB3 GLN 81 - HA GLN 89 3.79 11 0.32 0.76 +* + + + +++++ + # peak 264 # SUP 0.75 HB3 PRO 86 - HA GLN 89 # SUP 0.35 Upper HA GLU- 40 - HG3 LYS+ 80 3.74 6 0.21 0.65 + + *+ + + # peak 279 # SUP 1.37 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.50 HA GLU- 40 - HD2 LYS+ 80 # SUP 2.25 Upper HA LEU 50 - QD2 LEU 50 3.24 14 0.41 0.80 ++++++ +++ +*+ + + # peak 319 # SUP 4.97 Upper QD1 LEU 54 - HB3 LEU 66 3.23 9 0.21 0.65 + +++*++ + + # peak 522 # SUP 5.30 Upper HB2 PHE 60 - HB3 ASN 65 2.40 13 0.42 1.33 ++ + + + ++ +++*++ # peak 553 # SUP 7.13 Upper HB3 SER 72 - HB3 LYS+ 73 3.06 20 0.85 0.95 +++++++++++++*++++++ # peak 638 # SUP 3.55 HA SER 72 - HB3 LYS+ 73 # SUP 3.64 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.94 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 Upper HA GLU- 40 - HD3 LYS+ 80 3.99 11 0.34 0.96 + + + ++ ++++ *+ # peak 727 # SUP 1.50 Upper HA GLU- 40 - HG2 LYS+ 80 4.17 6 0.18 0.92 + + +*+ + # peak 867 # SUP 1.50 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.37 Upper QD2 LEU 54 - HG2 LYS+ 67 2.84 12 0.34 0.87 + ++++++++ * ++ # peak 907 # SUP 3.31 HB2 ARG+ 52 - QD2 LEU 54 # SUP 1.76 Upper HG LEU 45 - QD2 LEU 50 3.73 14 0.46 1.27 +++ + +++++*+++ + # peak 1260 # SUP 2.25 Upper HA LEU 50 - QD1 LEU 50 3.68 6 0.22 0.45 ++ + ++ * # peak 1266 # SUP 5.59 Upper HG LEU 45 - HG LEU 50 3.19 9 0.26 0.72 + + + + ++ *++ # peak 1272 # SUP 3.38 Upper HG LEU 45 - QD1 LEU 50 3.58 12 0.42 1.48 + +++ ++++ + + *+ # peak 1341 # SUP 2.25 Upper HA LEU 54 - HB3 LEU 66 3.67 20 1.37 1.89 ++++++++++++*+++++++ # peak 1346 # SUP 4.29 HB3 LEU 66 - HB THR 68 # SUP 2.67 HA ALA 55 - HB3 LEU 66 # SUP 2.40 Upper HB3 HIS 69 - HA PHE 70 4.36 11 0.31 0.56 +++ ++ + + ++ *+ # peak 1505 # SUP 5.38 HE3 LYS+ 67 - HA PHE 70 # SUP 1.07 Upper HB3 LEU 66 - HB3 PHE 70 4.53 12 0.51 1.25 + *++ ++ + ++ +++ # peak 1507 # SUP 3.53 HB3 LYS+ 67 - HB3 PHE 70 # SUP 2.41 Upper HN HIS 69 - HA PHE 70 4.51 17 0.44 0.63 ++++++++++ ++ ++ ++* # peak 1514 # SUP 5.62 Upper HA GLU- 40 - HD3 ARG+ 78 3.93 12 0.37 0.86 + ++*++++ + ++ + # peak 1540 # SUP 1.83 Upper HA PHE 60 - HB ILE 61 4.69 20 0.94 1.13 ++++++++++*+++++++++ # peak 1577 # SUP 6.26 HA TYR 59 - HB ILE 61 # SUP 1.54 Upper HG12 ILE 61 - HA ASN 65 4.85 14 0.42 0.82 +++++ ++++*+++ + # peak 1584 # SUP 1.63 Upper HA GLU- 40 - HB2 PHE 41 4.28 9 0.26 0.45 + ++ + +++ + * # peak 1612 # SUP 2.90 HB3 PHE 41 - HA PRO 43 # SUP 0.87 HA GLU- 40 - HB3 PHE 41 # SUP 3.24 HB2 PHE 41 - HA PRO 43 # SUP 0.92 Upper HN ALA 55 - HB3 LEU 66 4.35 11 0.32 0.97 + *+ ++ + ++ +++ # peak 1638 # SUP 3.37 Upper HB3 PRO 46 - HB3 TYR 59 4.86 6 0.29 1.13 +*++++ # peak 1770 # SUP 3.20 HB3 ASP- 44 - HB3 PRO 46 # SUP 0.46 Upper HA PHE 60 - HB3 ASN 65 3.56 15 0.63 1.30 ++++++*++++++++ # peak 1781 # SUP 1.60 HA TYR 59 - HB3 ASN 65 # SUP 1.24 Upper HB3 LYS+ 73 - HB3 ASP- 74 4.52 8 0.30 0.49 ++ + ++ + + * # peak 1833 # SUP 3.99 HB3 ASP- 74 - HB3 LYS+ 76 # SUP 2.87 HB3 ASP- 74 - HB3 LYS+ 77 # SUP 1.62 HB3 ASP- 74 - HB2 ARG+ 78 # SUP 0.62 Upper HA THR 68 - HD3 ARG+ 71 4.17 9 0.26 0.77 * ++++ +++ + # peak 1888 # SUP 2.52 Upper HA THR 68 - HA HIS 69 4.06 15 0.41 0.59 +++++++++*++++ + # peak 1891 # SUP 4.79 HA THR 68 - HB2 SER 72 # SUP 1.11 Upper HG LEU 66 - HN LYS+ 67 4.34 13 0.36 0.75 ++ +++ ++++ *+ + + # peak 1903 # SUP 8.44 Upper HN ARG+ 52 - HG LEU 66 4.00 7 0.19 0.79 + + ++ + * + # peak 1904 # SUP 3.13 HD21 ASN 65 - HG LEU 66 # SUP 4.30 Upper QE PHE 60 - QD1 LEU 66 4.09 6 0.19 0.88 * + + + + + # peak 1907 # SUP 2.96 Upper QD1 LEU 66 - HN HIS 69 4.01 15 0.47 0.79 * ++++++++ ++++++ # peak 1910 # SUP 5.95 Upper HB3 HIS 69 - HZ PHE 70 4.41 10 0.36 1.16 + + ++ +++* ++ # peak 1941 # SUP 4.44 Upper HG3 ARG+ 52 - HB2 LEU 79 3.77 7 0.31 1.22 ++ + + + +* # peak 1957 # SUP 7.01 Upper HA SER 63 - HB3 LEU 66 3.78 15 0.48 0.89 +++++ +*+ + ++++++ # peak 1965 # SUP 4.72 HA SER 63 - HB3 LYS+ 67 # SUP 2.34 Upper HA SER 63 - HB2 LEU 66 4.60 7 0.17 0.76 + + + + *++ # peak 1966 # SUP 4.72 Upper HD3 ARG+ 58 - HG LEU 79 4.00 9 0.24 0.60 * + ++ + ++ ++ # peak 1988 # SUP 1.10 HD3 ARG+ 78 - HG LEU 79 # SUP 4.13 Upper HN ALA 55 - HB3 CYS 56 5.00 14 0.41 0.78 +++++++* ++ ++ ++ # peak 2010 # SUP 4.20 Upper HB2 CYS 56 - HB3 ARG+ 58 4.32 8 0.21 0.77 + *+ ++++ + # peak 2019 # SUP 4.36 HB2 CYS 56 - HG3 ARG+ 58 # SUP 4.32 Upper HB2 HIS 51 - HB2 LEU 66 4.69 11 0.35 0.85 + ++++*+++++ # peak 2029 # SUP 1.91 Upper HB3 HIS 51 - HG LEU 66 4.23 7 0.17 0.65 ++ + *+ + + # peak 2031 # SUP 2.89 QD1 LEU 50 - HB3 HIS 51 # SUP 3.33 Upper HB2 LEU 45 - HD3 PRO 46 4.12 7 0.24 0.52 +++ *+ + + # peak 2061 # SUP 7.08 Upper HA1 GLY 47 - HA ILE 61 4.02 15 0.45 1.68 ++++++ +++ *+++ ++ # peak 2077 # SUP 0.96 HA1 GLY 47 - HA1 GLY 49 # SUP 1.89 Upper HA2 GLY 48 - HN LEU 50 4.78 6 0.23 0.73 + + + ++ * # peak 2085 # SUP 3.57 Upper HA2 GLY 49 - HB3 LEU 50 4.47 14 0.50 0.90 +++* +++++ ++++ + # peak 2097 # SUP 3.15 HB3 LEU 45 - HA2 GLY 49 # SUP 3.76 Upper QD1 ILE 61 - HA ASP- 62 4.44 7 0.25 0.89 *++ +++ + # peak 2160 # SUP 5.27 HA1 GLY 47 - QD1 ILE 61 # SUP 0.75 Upper HA LEU 66 - HA HIS 69 4.58 13 0.43 0.90 ++ + + +* +++++ + + # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HN ARG+ 78 4.24 19 0.84 1.41 ++++++++ +++++++*+++ # peak 2185 # SUP 1.30 QD PHE 70 - HA LYS+ 73 # SUP 0.02 Upper HN TYR 59 - QD1 LEU 79 4.85 11 0.51 1.23 *+++++ +++ + + # peak 2202 # SUP 0.63 HE1 HIS 75 - QD1 LEU 79 # SUP 0.22 Upper HN GLN 81 - HG2 GLN 81 4.15 8 0.17 0.51 + + + ++*+ + # peak 2213 # SUP 5.29 Upper HE1 HIS 69 - QD2 LEU 79 5.27 9 0.32 1.20 + ++*+++ + + # peak 45 # SUP 2.81 Upper HE1 HIS 69 - QD1 LEU 79 4.78 11 0.43 1.14 + +++++++* ++ # peak 46 # SUP 1.69 Upper HA HIS 75 - HE1 HIS 75 5.50 18 0.53 0.84 + ++*+ +++++++++++++ # peak 50 # SUP 1.98 Upper HD3 ARG+ 71 - HE1 HIS 75 5.08 6 0.26 1.34 + *+ ++ + # peak 51 # SUP 0.99 HE1 HIS 75 - HD3 ARG+ 78 # SUP 0.37 Upper QD TYR 59 - HB2 LEU 79 4.65 10 0.32 1.18 + ++++++++ * # peak 91 # SUP 1.88 QD TYR 59 - HG2 ARG+ 78 # SUP 0.77 Upper HB3 TYR 59 - QD PHE 60 4.16 6 0.17 0.55 + + + + * + # peak 109 # SUP 4.54 QD PHE 60 - HB2 HIS 69 # SUP 0.75 Upper HB3 CYS 53 - QD PHE 70 5.12 6 0.24 1.15 + + *+ + + # peak 136 # SUP 2.36 HB2 PHE 60 - QD PHE 70 # SUP 0.75 HB2 ASN 65 - QD PHE 70 # SUP 0.24 Upper QD PHE 70 - QD2 LEU 79 5.06 9 0.36 1.60 + + ++ * ++++ # peak 140 # SUP 1.28 Upper QD1 LEU 66 - QD PHE 70 4.65 10 0.35 1.43 + +++ + +* +++ # peak 141 # SUP 3.52 Upper QE PHE 60 - HG LEU 66 4.71 9 0.23 0.85 ++*+ ++ + + + # peak 157 # SUP 2.96 QE PHE 60 - QD1 ILE 61 # SUP 4.94 Upper HN LEU 66 - QE PHE 70 4.45 7 0.27 0.92 + + +++ +* # peak 166 # SUP 3.76 Angle PHI PHE 41 238.00 286.00 14 8.40 19.99 + + ++ +++++ ++++* Angle PSI PRO 46 122.00 150.00 9 8.85 25.26 + +++++*++ Angle PHI HIS 51 235.00 277.00 8 3.52 11.61 ++ + * ++ + + Angle PSI HIS 51 112.00 150.00 12 10.37 26.78 + ++*+++++ + + + Angle PSI ARG+ 52 129.00 163.00 6 7.42 31.11 + +* +++ Angle PHI CYS 53 265.00 307.00 10 7.21 22.64 + + +++++++ * Angle PSI CYS 53 118.00 150.00 7 4.18 12.58 ++ * + +++ Angle PSI ALA 55 318.00 342.00 7 3.06 9.18 ++ * + + + + Angle PHI ARG+ 58 210.00 254.00 14 8.22 18.91 + +++ +*++++ ++++ Angle PSI ARG+ 58 142.00 170.00 9 10.82 40.56 + + + +++*++ Angle PHI TYR 59 206.00 254.00 16 14.56 31.65 ++++++ +++++++ +* + Angle PSI PHE 60 142.00 176.00 10 5.85 16.92 * ++++ +++ + + Angle PHI THR 64 280.00 300.00 8 5.43 20.26 + + ++ ++ + * Angle PSI THR 64 309.00 329.00 12 6.40 15.35 + * ++++ ++ + +++ Angle PHI ASN 65 287.00 307.00 6 4.18 10.54 ++ + * + + Angle PHI LEU 66 285.00 305.00 11 9.38 21.91 + +*++++ + + ++ Angle PSI LEU 66 307.00 327.00 9 4.47 11.30 +++++ *+ + + Angle PHI LYS+ 67 285.00 305.00 12 6.94 19.08 + ++++*+ ++ + + + Angle PSI THR 68 309.00 329.00 16 9.74 21.24 ++++++ + +*+++ ++++ Angle PHI HIS 69 285.00 305.00 12 6.84 19.43 + ++ ++++ *+++ + Angle PSI HIS 69 311.00 331.00 8 3.97 10.76 + + *+ +++ + Angle PSI PHE 70 329.00 5.00 18 13.35 22.76 +++++++++*++++ ++++ Angle PHI LYS+ 73 291.00 311.00 16 8.37 15.11 +++++++ +*+++++++ Angle PSI LYS+ 73 314.00 334.00 11 4.75 8.76 ++ + +++ + *++ + Angle PHI ASP- 74 285.00 305.00 18 10.90 16.59 ++++++ ++++++*+++ ++ Angle PHI HIS 75 286.00 306.00 15 8.59 21.31 ++ ++ ++++ ++++++* Angle PSI LYS+ 76 310.00 330.00 11 6.13 19.71 ++ + +*+++ + ++ Angle PHI LYS+ 77 285.00 305.00 7 3.33 9.12 + ++ * + + + Angle PSI LYS+ 77 308.00 328.00 14 8.00 21.31 ++ +++ *+++++ +++ Angle PHI ARG+ 78 287.00 307.00 12 9.97 26.94 ++ +++ +++ *+ ++ Angle PSI ARG+ 78 312.00 332.00 11 7.19 29.06 + ++ ++*++ ++ + Angle PSI LEU 79 310.00 330.00 15 11.87 21.11 ++++++ +* + ++ ++ ++ Angle PHI LYS+ 80 286.00 306.00 14 8.48 17.61 ++++*++++++ ++ + 93 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.80 +/- 0.52 A (2.22..4.07 A) Average heavy atom RMSD to mean : 3.16 +/- 0.58 A (2.55..4.66 A)