Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 30.69 55 46.4 0.97 32 25.3 0.51 15 166.5 14.79 2 30.77 66 46.8 0.76 35 24.8 0.58 15 183.6 14.56 3 30.82 65 47.6 1.05 32 24.4 0.55 17 192.6 13.77 4 32.34 60 47.8 1.00 30 27.0 0.52 15 162.4 12.49 5 32.55 65 47.7 1.03 30 25.4 0.56 11 174.5 17.21 6 32.84 68 49.6 0.94 33 26.2 0.55 15 170.8 13.03 7 32.88 61 46.4 1.08 30 27.1 0.57 20 224.0 17.66 8 33.13 64 48.5 0.93 33 25.8 0.36 25 294.4 23.24 9 33.44 64 48.5 0.87 33 26.8 0.48 18 256.7 21.19 10 33.65 68 48.8 1.01 34 26.1 0.55 13 189.5 19.70 11 33.75 64 47.4 1.00 32 27.0 0.53 21 262.9 23.29 12 33.97 66 47.2 0.96 36 27.3 0.38 19 259.1 26.54 13 34.17 64 46.9 1.11 38 29.2 0.57 21 268.1 20.65 14 34.46 59 48.9 0.94 34 28.8 0.59 23 284.3 21.52 15 34.88 67 49.9 0.90 33 26.3 0.49 22 250.4 19.77 16 35.29 69 52.2 1.52 35 26.7 0.54 17 166.9 10.30 17 35.48 65 48.6 0.82 36 27.0 0.57 22 266.7 28.37 18 35.58 70 49.0 0.83 40 29.5 0.52 20 256.9 18.17 19 35.60 60 48.3 1.18 36 28.2 0.51 22 275.0 17.82 20 35.68 60 46.4 1.16 37 28.8 0.51 25 277.2 18.71 Ave 33.60 64 48.2 1.00 34 26.9 0.52 19 229.1 18.64 +/- 1.58 4 1.4 0.16 3 1.4 0.06 4 46.0 4.58 Min 30.69 55 46.4 0.76 30 24.4 0.36 11 162.4 10.30 Max 35.68 70 52.2 1.52 40 29.5 0.59 25 294.4 28.37 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 HA VAL 84 - HN GLU- 85 3.08 9 0.32 0.54 + + * + + ++++ # peak 18 # SUP 3.62 HA LEU 82 - HN GLU- 85 # SUP 0.75 Upper HB3 SER 83 - HN GLN 89 4.42 7 0.18 0.45 + + + + *++ # peak 66 # SUP 1.50 Upper HB3 GLU- 93 - HN ARG+ 94 3.67 14 0.29 0.52 ++++ ++ ++* ++ +++ # peak 173 # SUP 4.55 Upper HA GLU- 93 - HN ARG+ 94 3.29 15 0.31 0.34 +++++ ++ +++ *+ +++ # peak 174 # SUP 4.55 Upper HA GLN 89 - HN GLU- 90 3.16 7 0.23 0.43 + ++ * ++ + # peak 203 # SUP 1.63 HN GLU- 90 - HA GLU- 93 # SUP 1.50 HN GLU- 90 - HA ALA 92 # SUP 1.06 Upper HN GLU- 90 - HG2 GLU- 93 3.85 7 0.19 0.40 +* + ++ ++ # peak 204 # SUP 3.05 Upper HN THR 64 - HA ASN 65 4.32 20 0.68 0.81 *+++++++++++++++++++ # peak 248 # SUP 2.94 Upper HA PRO 86 - HN TYR 87 2.95 7 0.28 0.56 * + + + +++ # peak 251 # SUP 3.31 Upper HN TYR 87 - HB3 GLU- 91 3.63 6 0.16 0.60 +* + ++ + # peak 267 # SUP 2.91 Upper HN GLU- 93 - HB3 GLU- 93 3.04 7 0.18 0.42 + + * + +++ # peak 295 # SUP 3.62 Upper QB ALA 92 - HN GLU- 93 3.34 20 0.41 0.45 ++++++++++++*+++++++ # peak 297 # SUP 3.52 Upper HA HIS 51 - HN PHE 60 4.97 9 0.39 0.89 + *+++ + +++ # peak 328 # SUP 0.73 Upper HN LEU 54 - HG LEU 54 4.12 8 0.21 0.49 +++ + ++ + * # peak 392 # SUP 6.65 Upper HB2 ARG+ 52 - HN LEU 54 4.49 8 0.28 1.03 +++* + + + + # peak 400 # SUP 1.04 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HG3 ARG+ 71 - HN LYS+ 73 4.28 17 0.49 0.82 ++*++ +++ +++++++++ # peak 407 # SUP 1.84 HN LYS+ 73 - HB3 LYS+ 77 # SUP 1.35 HN LYS+ 73 - HB3 LYS+ 76 # SUP 0.74 Upper QD2 LEU 50 - HN HIS 51 4.59 14 0.35 0.68 ++ + ++ ++++*++++ # peak 437 # SUP 6.88 Upper HN HIS 51 - HB2 PHE 60 4.73 15 0.35 0.56 +++ +++++ + ++* +++ # peak 439 # SUP 0.93 HN HIS 51 - HB3 TYR 59 # SUP 1.19 Upper HN CYS 56 - HA ALA 57 4.44 10 0.23 0.56 ++ +++*+ + ++ # peak 450 # SUP 3.27 Upper HN HIS 69 - HB3 PHE 70 4.46 17 0.46 0.65 ++ ++ *++++++++++ ++ # peak 491 # SUP 5.11 Upper HN GLN 81 - HG3 GLN 81 3.96 11 0.23 0.41 ++ + +*+ ++ + ++ # peak 512 # SUP 5.66 Upper HN GLN 81 - HG2 GLN 81 4.08 6 0.19 0.45 * + ++ + + # peak 513 # SUP 5.58 Upper HD3 LYS+ 80 - HN GLN 81 4.47 12 0.36 0.89 +++++* + + + +++ # peak 516 # SUP 6.66 HD3 LYS+ 77 - HN GLN 81 # SUP 0.90 Upper HN HIS 75 - HB3 LYS+ 77 3.45 7 0.29 0.44 + +*+ + + + # peak 519 # SUP 6.22 HN HIS 75 - HB3 LYS+ 76 # SUP 5.20 HG3 ARG+ 71 - HN HIS 75 # SUP 3.89 Upper HA PHE 70 - HN HIS 75 5.15 7 0.24 0.40 * ++ + + + + # peak 527 # SUP 1.28 Upper HG3 ARG+ 78 - HN LYS+ 80 3.68 11 0.36 0.75 * +++++ + +++ + # peak 551 # SUP 3.49 Upper HN LYS+ 76 - HG2 LYS+ 76 3.96 6 0.20 0.54 + ++ + * + # peak 612 # SUP 6.37 Upper HN ARG+ 71 - HD3 ARG+ 71 4.44 10 0.20 0.53 + + +*++ ++ ++ # peak 647 # SUP 5.15 Upper HN SER 83 - HN GLU- 85 4.52 7 0.28 0.58 + + + +*++ # peak 673 # SUP 1.31 Upper HN ARG+ 52 - HG LEU 66 3.90 15 0.37 0.59 ++*+++ +++ +++ +++ # peak 737 # SUP 3.81 QD1 LEU 50 - HN ARG+ 52 # SUP 1.94 HN ARG+ 52 - QD2 LEU 82 # SUP 0.36 Upper HB3 PHE 41 - HN ARG+ 52 4.67 16 0.58 1.00 +++*++ +++++ + ++ ++ # peak 745 # SUP 2.41 HB2 PHE 41 - HN ARG+ 52 # SUP 1.36 Upper HN ARG+ 52 - HA TYR 59 4.45 17 0.53 0.82 +++++++++++* + ++++ # peak 746 # SUP 0.96 HN ARG+ 52 - HA PHE 60 # SUP 0.80 Upper HN LEU 45 - HD2 PRO 46 4.35 15 0.31 0.47 +++++*++++ +++ ++ # peak 786 # SUP 7.58 Upper HA PRO 43 - HN LEU 45 4.45 7 0.26 0.83 *+ ++ + ++ # peak 789 # SUP 3.10 Upper HD3 LYS+ 76 - HN LYS+ 77 4.18 8 0.25 0.65 + + +++ + * + # peak 828 # SUP 8.42 HG3 LYS+ 76 - HN LYS+ 77 # SUP 7.68 Upper HA VAL 84 - HN GLU- 85 3.13 11 0.32 0.51 + ++* + + +++++ # peak 899 # SUP 3.62 Upper QG2 VAL 84 - HN GLU- 85 3.79 8 0.23 0.71 + *++ + +++ # peak 906 # SUP 3.62 Upper HN GLU- 91 - HG2 GLU- 93 3.86 12 0.34 0.55 + +++ *+ ++ ++++ # peak 941 # SUP 1.13 Upper QG2 VAL 84 - HN GLU- 91 4.50 6 0.18 0.66 + + * ++ + # peak 943 # SUP 0.84 Upper HB3 SER 83 - HA SER 88 3.26 8 0.37 0.96 * +++ + + + + # peak 235 # SUP 1.50 Upper HB3 GLN 81 - HA GLN 89 3.76 19 0.64 0.98 ++*+++ +++++++++++++ # peak 264 # SUP 0.75 Upper HG2 PRO 37 - HA GLU- 40 3.15 19 0.58 1.52 ++++++++++++ ++*++++ # peak 277 # SUP 2.67 Upper HB2 PRO 43 - HA ASP- 44 3.98 13 0.44 0.77 + +++ +++ + +++*+ # peak 347 # SUP 3.31 HB3 PRO 37 - HA ASP- 44 # SUP 0.90 Upper HD2 PRO 37 - HD2 PRO 43 2.40 6 0.24 0.87 + ++ + *+ # peak 391 # SUP 4.15 Upper HB3 PRO 37 - HD3 PRO 43 3.53 9 0.38 1.18 + + ++ +++*+ # peak 408 # SUP 3.58 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.41 7 0.21 0.52 +* ++ + + + # peak 477 # SUP 3.85 Upper HG2 GLN 81 - HA GLN 89 3.66 15 0.46 0.82 +++++ ++++*+ ++++ # peak 595 # SUP 3.86 Upper QD2 LEU 54 - HA LEU 82 2.94 19 0.60 0.97 ++++++*+++++++++ +++ # peak 906 # SUP 4.41 Upper HG LEU 45 - QD2 LEU 50 3.71 12 0.34 0.93 + + +++* ++ + + ++ # peak 1260 # SUP 2.42 Upper HA LEU 54 - QD2 LEU 54 3.19 9 0.23 0.52 +* ++++ + ++ # peak 1355 # SUP 6.00 QD2 LEU 54 - HA GLN 81 # SUP 2.10 Upper HB3 HIS 69 - HB3 PHE 70 3.86 6 0.17 0.68 + * + + + + # peak 1506 # SUP 6.03 HE3 LYS+ 67 - HB3 PHE 70 # SUP 1.26 HB3 PHE 70 - HE3 LYS+ 76 # SUP 1.02 HB3 PHE 70 - HB3 HIS 75 # SUP 1.51 HB3 PHE 70 - HB2 HIS 75 # SUP 1.02 Upper HB3 ARG+ 58 - HG2 LYS+ 76 3.76 12 0.38 0.85 ++ ++ +*++++ ++ # peak 1519 # SUP 1.50 Upper HB2 ARG+ 58 - HG2 LYS+ 76 3.95 16 0.54 0.97 ++++ ++++++++++ *+ # peak 1520 # SUP 1.50 Upper HB2 PRO 46 - HB ILE 61 4.86 12 0.36 0.71 ++* + ++++++++ # peak 1580 # SUP 0.75 Upper HB2 PHE 41 - QD1 LEU 50 4.39 14 0.36 0.68 ++++ * + ++++ +++ + # peak 1610 # SUP 2.90 HB3 PHE 41 - QD1 LEU 50 # SUP 2.73 Upper HB2 PHE 41 - HN LEU 50 3.90 7 0.26 0.60 * + + + + + + # peak 1616 # SUP 2.25 HB3 PHE 41 - HN LEU 50 # SUP 3.35 Upper HN GLU- 40 - HB3 PHE 41 4.34 9 0.31 0.68 + ++ + ++ *++ # peak 1618 # SUP 2.14 HN GLU- 40 - HB2 PHE 41 # SUP 2.40 Upper HB2 ASP- 42 - QD1 LEU 45 4.11 11 0.32 0.88 + + +++ ++++*+ # peak 1702 # SUP 5.07 Upper HB3 ASP- 42 - HB2 LEU 45 4.90 10 0.35 0.66 + * +++ ++ + + + # peak 1705 # SUP 4.06 Upper HA CYS 53 - HB3 LEU 54 4.69 6 0.15 0.49 + + *++ + # peak 1719 # SUP 6.75 HA CYS 53 - HB3 LEU 66 # SUP 1.54 Upper HA CYS 53 - HB2 LEU 54 5.08 6 0.15 0.53 + + + * ++ # peak 1720 # SUP 5.42 Upper HB3 LEU 54 - QB ALA 55 4.32 12 0.42 0.65 +* + +++++++ ++ # peak 1721 # SUP 5.16 HB3 LEU 54 - QB ALA 57 # SUP 1.46 HB3 ARG+ 52 - HB3 LEU 54 # SUP 1.18 Upper HB2 LEU 54 - QB ALA 55 4.18 8 0.28 0.85 + + + *+ + ++ # peak 1722 # SUP 4.92 Upper HB3 PRO 46 - HB2 TYR 59 5.25 8 0.28 0.60 + + ++ + + + * # peak 1771 # SUP 2.94 Upper HN GLN 89 - HG2 GLU- 93 4.67 9 0.24 0.50 ++++ + + *++ # peak 1839 # SUP 2.31 Upper HN GLU- 90 - HB3 GLU- 93 4.30 14 0.35 0.64 + +++++++++* ++ + # peak 1854 # SUP 2.26 Upper HB2 ASP- 42 - HN LEU 45 5.20 11 0.43 0.87 + ++ + *+ + + + ++ # peak 1875 # SUP 6.09 Upper HA THR 68 - HA HIS 69 4.03 20 0.66 0.73 ++++++*+++++++++++++ # peak 1891 # SUP 5.45 Upper HG LEU 66 - HN LYS+ 67 4.31 19 0.60 0.78 ++++++++++++++++*+ + # peak 1903 # SUP 8.60 Upper HN ARG+ 52 - HG LEU 66 3.98 11 0.34 0.67 ++++ + +++ ++* # peak 1904 # SUP 3.81 HD21 ASN 65 - HG LEU 66 # SUP 4.19 Upper HB3 ASP- 42 - QD2 LEU 45 4.23 8 0.27 0.81 + * + ++ + + + # peak 1995 # SUP 4.62 Upper HB2 ASP- 42 - QD2 LEU 45 3.85 11 0.38 0.85 + + ++ ++*+++ + # peak 1996 # SUP 6.82 QD2 LEU 45 - HB3 TYR 59 # SUP 4.73 Upper HN ALA 55 - HB3 CYS 56 4.97 15 0.53 0.98 ++++++ ++* + ++++ + # peak 2010 # SUP 4.13 HB3 CYS 56 - HN TYR 59 # SUP 2.89 Upper HG3 ARG+ 71 - HB3 HIS 75 3.58 14 0.37 0.79 ++++ + +*++++++ + # peak 2027 # SUP 2.24 HB2 HIS 75 - HB3 LYS+ 77 # SUP 3.15 HB3 HIS 75 - HB3 LYS+ 77 # SUP 3.26 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.87 Upper HG3 PRO 37 - HN ASP- 44 4.37 6 0.24 0.76 + ++ *+ + # peak 2046 # SUP 2.29 Upper QD1 LEU 45 - HD2 PRO 46 3.74 12 0.39 0.80 + ++ + ++ + + ++*+ # peak 2055 # SUP 7.71 Upper QD1 LEU 45 - HD3 PRO 46 3.90 8 0.26 0.77 + ++ + *+++ # peak 2062 # SUP 7.52 Upper HA ASP- 42 - HD3 PRO 43 3.30 12 0.30 0.52 + + ++* ++++++ + # peak 2066 # SUP 4.81 Upper HD3 ARG+ 52 - QD2 LEU 54 4.09 8 0.27 0.81 +++ + +++ * # peak 2127 # SUP 0.85 HB2 LEU 45 - HD3 ARG+ 52 # SUP 0.84 Upper HA LEU 79 - QD2 LEU 82 3.96 10 0.21 0.50 + *++ +++++ + # peak 2175 # SUP 1.12 HA LEU 79 - HG LEU 82 # SUP 1.66 QD2 LEU 54 - HA LEU 79 # SUP 0.40 Upper HA LEU 66 - HA HIS 69 4.55 20 0.75 1.11 ++++++++++++*+++++++ # peak 2178 # SUP 2.25 Upper HB2 CYS 53 - HB3 LEU 54 5.20 6 0.18 0.56 + *++ + + # peak 2233 # SUP 4.97 HB2 CYS 53 - HB3 LEU 82 # SUP 1.69 HB2 CYS 53 - HB3 LEU 66 # SUP 2.35 Upper HB2 CYS 53 - QD1 LEU 66 4.47 10 0.30 0.73 ++ +++++ * ++ # peak 2235 # SUP 3.74 Upper HA HIS 75 - HE1 HIS 75 5.03 13 0.37 0.75 ++++ + +++ *++ ++ # peak 50 # SUP 2.16 Upper HB3 CYS 53 - QD PHE 70 4.64 16 0.42 0.67 +++ + ++ ++++*+++++ # peak 136 # SUP 2.00 Upper QE PHE 60 - HN LEU 66 4.11 12 0.51 1.08 ++ ++ * ++ ++ +++ # peak 148 # SUP 2.34 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper QD PHE 60 - HZ PHE 70 4.66 9 0.23 0.47 + + ++ + +* + + # peak 175 # SUP 2.16 QD TYR 59 - HZ PHE 70 # SUP 0.55 Upper HB2 HIS 69 - HZ PHE 70 5.05 11 0.29 0.50 ++++++ ++ *++ # peak 181 # SUP 3.64 HB2 PHE 60 - HZ PHE 70 # SUP 1.11 Upper HA2 GLY 49 - QE TYR 59 4.30 9 0.25 0.69 + + + + +* +++ # peak 220 # SUP 3.95 Angle PSI HIS 51 112.00 150.00 11 4.90 11.72 *+++ ++ + ++++ Angle PSI CYS 53 118.00 150.00 11 6.54 17.10 + ++*++ ++ +++ Angle PHI LEU 54 289.00 309.00 10 5.14 15.51 + + ++ *++ + ++ Angle PSI LEU 54 313.00 343.00 8 4.01 12.32 + *++ ++ ++ Angle PHI ALA 55 283.00 303.00 9 4.66 11.40 + +* + +++ ++ Angle PSI ALA 55 318.00 342.00 10 5.70 14.92 + + +* ++++ ++ Angle PHI ARG+ 58 210.00 254.00 6 2.90 10.48 ++ ++ + * Angle PSI PHE 60 142.00 176.00 11 6.19 15.18 +++ + ++ +* ++ + Angle PHI ASN 65 287.00 307.00 10 4.65 11.45 *+ + ++++ +++ Angle PSI LEU 66 307.00 327.00 12 5.88 11.66 + +++*+ +++ ++ + Angle PSI THR 68 309.00 329.00 20 12.15 18.17 +++++++++++++++++*++ Angle PHI LYS+ 73 291.00 311.00 11 4.19 9.60 + ++ +++ +++ *+ Angle PHI HIS 75 286.00 306.00 7 4.67 10.62 + + *++ + + Angle PSI HIS 75 304.00 324.00 9 3.99 10.55 +* + + + ++++ Angle PSI LYS+ 76 310.00 330.00 14 12.60 28.37 + + +++++++++* ++ Angle PHI LYS+ 77 285.00 305.00 16 12.42 21.52 ++++ ++++++*+++ ++ Angle PHI LEU 79 285.00 305.00 14 7.18 14.58 ++ + + ++++++++*+ Angle PSI LEU 79 310.00 330.00 19 13.69 20.36 +++++++++ +++*++++++ Angle PHI LYS+ 80 286.00 306.00 18 10.45 15.23 ++++++++ +++*++++++ Angle PSI LYS+ 80 311.00 331.00 14 6.88 11.75 + ++ + ++ +*+ +++ ++ Angle PHI GLN 81 282.00 302.00 17 10.04 18.97 ++ +++++ +*++++++++ Angle PHI GLN 89 278.00 300.00 7 3.64 10.28 *+ + + +++ Angle PHI GLU- 90 283.00 303.00 17 8.82 14.95 ++++ +++ +++ *++++++ Angle PSI GLU- 90 311.00 331.00 6 3.16 8.07 + + * + + + Angle PHI GLU- 91 273.00 305.00 9 3.86 8.72 + + +++ + ++* Angle PSI GLU- 91 309.00 349.00 9 4.75 11.14 + + + + ++*++ Angle PHI GLU- 93 284.00 304.00 9 3.74 9.55 + + + + ++++* 88 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.31 +/- 0.52 A (0.76..2.39 A) Average heavy atom RMSD to mean : 1.82 +/- 0.52 A (1.38..2.98 A)