Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.58 45 38.1 0.94 27 21.4 0.46 22 255.4 26.38 2 25.70 44 37.1 0.93 26 21.3 0.43 22 265.5 28.15 3 26.42 56 40.0 0.75 27 23.1 0.47 15 242.0 26.83 4 26.78 51 37.7 0.84 28 24.7 0.43 18 241.9 28.17 5 26.97 50 36.5 1.02 36 21.5 0.49 22 288.8 24.60 6 27.15 47 38.2 0.72 27 23.1 0.44 23 287.1 23.27 7 27.16 47 39.9 0.90 29 21.8 0.50 23 263.3 23.28 8 27.28 48 34.8 0.80 32 23.5 0.57 20 269.7 27.79 9 27.36 49 38.7 0.82 26 20.3 0.56 27 298.3 24.55 10 27.42 56 38.0 0.96 33 24.1 0.46 20 261.2 27.12 11 27.46 48 39.2 1.06 32 23.1 0.43 23 239.0 19.90 12 27.48 51 38.3 0.83 24 21.7 0.50 24 267.9 25.14 13 27.49 53 39.8 1.00 28 22.3 0.46 18 258.7 29.04 14 27.55 47 36.5 1.03 35 25.4 0.46 21 258.9 21.49 15 27.80 53 40.7 1.05 20 20.8 0.53 15 227.9 24.10 16 27.91 49 37.6 0.72 33 23.3 0.44 22 289.2 21.93 17 27.91 48 37.3 1.01 29 22.9 0.61 16 254.7 20.77 18 27.94 55 39.4 1.02 25 21.8 0.46 20 252.3 19.06 19 28.11 51 37.7 1.04 29 23.7 0.47 27 309.7 19.15 20 28.29 55 42.3 1.03 23 20.9 0.48 16 221.9 21.40 Ave 27.29 50 38.4 0.92 28 22.5 0.48 21 262.7 24.11 +/- 0.70 3 1.6 0.11 4 1.3 0.05 3 22.5 3.11 Min 25.58 44 34.8 0.72 20 20.3 0.43 15 221.9 19.06 Max 28.29 56 42.3 1.06 36 25.4 0.61 27 309.7 29.04 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 ALA 55 - HB3 LYS+ 67 4.08 15 0.37 0.81 +++ +*+++++ + ++++ # peak 71 # SUP 3.25 HN ALA 55 - HB3 LYS+ 76 # SUP 0.57 Upper HN THR 64 - HA ASN 65 4.54 20 0.46 0.51 ++++*+++++++++++++++ # peak 248 # SUP 2.94 Upper HG3 PRO 37 - HN GLU- 40 3.64 20 0.59 0.83 *+++++++++++++++++++ # peak 272 # SUP 2.58 Upper HN PHE 60 - QE PHE 60 4.80 20 0.55 0.74 ++++++*+++++++++++++ # peak 319 # SUP 5.11 Upper HN PHE 60 - HB ILE 61 4.33 9 0.34 0.72 + + *+ ++ +++ # peak 325 # SUP 5.00 HG3 PRO 46 - HN PHE 60 # SUP 1.03 Upper HN LYS+ 73 - HB3 LYS+ 76 4.49 16 0.48 0.82 + +++++*+++ + +++++ # peak 407 # SUP 1.09 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.97 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 Upper HN HIS 51 - HB3 TYR 59 4.97 10 0.26 0.44 + ++ + +++ *++ # peak 439 # SUP 0.85 Upper HN ASP- 42 - HD2 PRO 43 4.45 20 0.41 0.45 +++++++++++++++++*++ # peak 501 # SUP 4.49 Upper HG LEU 79 - HN LYS+ 80 4.45 11 0.58 1.03 ++ + + +*++ + + + # peak 550 # SUP 7.78 Upper HG3 ARG+ 78 - HN LYS+ 80 3.86 11 0.31 0.61 + ++ ++++* + + + # peak 551 # SUP 3.34 Upper HN LEU 79 - HG LEU 79 3.74 7 0.32 0.71 +* ++ + + + # peak 585 # SUP 8.37 Upper HN LYS+ 76 - HG2 LYS+ 76 4.16 13 0.32 0.45 *++ ++++++ + + ++ # peak 612 # SUP 6.16 Upper HN ARG+ 58 - HG2 LYS+ 76 4.62 20 0.46 0.70 +++++*++++++++++++++ # peak 657 # SUP 0.75 Upper HN GLY 47 - HA ILE 61 5.17 12 0.27 0.37 +*++ + ++ ++++ + # peak 707 # SUP 1.59 HN GLY 47 - HA1 GLY 49 # SUP 1.78 Upper HN LEU 66 - HG2 LYS+ 67 4.90 11 0.23 0.46 + ++* +++++ + + # peak 725 # SUP 5.47 HB2 LEU 54 - HN LEU 66 # SUP 3.55 HB3 LEU 54 - HN LEU 66 # SUP 2.33 Upper HN ARG+ 52 - HN CYS 53 4.03 17 0.36 0.40 +*++ ++ ++++++++ +++ # peak 741 # SUP 6.41 Upper HN ARG+ 52 - HG2 ARG+ 52 4.54 6 0.22 0.35 ++ + +*+ # peak 742 # SUP 7.66 HB3 LEU 50 - HN ARG+ 52 # SUP 1.71 Upper HN ARG+ 52 - HB2 PHE 60 4.90 13 0.35 0.51 + +++ ++ ++*++ ++ # peak 745 # SUP 4.30 Upper HN CYS 53 - QB ALA 57 4.17 20 0.68 0.80 ++++++++*+++++++++++ # peak 755 # SUP 4.49 HN CYS 53 - QB ALA 55 # SUP 1.42 Upper HN TYR 59 - HB2 PHE 60 4.72 20 0.65 0.90 ++++++*+++++++++++++ # peak 821 # SUP 4.78 HB3 HIS 51 - HN TYR 59 # SUP 0.75 Upper HN GLY 49 - HG LEU 50 4.93 13 0.31 0.61 + + + +++ *+ ++++ + # peak 872 # SUP 5.14 Upper HA PHE 60 - HN ASP- 62 5.01 20 0.47 0.58 +++++++++++*++++++++ # peak 887 # SUP 6.13 HA TYR 59 - HN ASP- 62 # SUP 1.82 Upper HN GLU- 91 - HG2 GLU- 93 4.05 6 0.16 0.71 + + +*+ + # peak 941 # SUP 1.12 Upper HN PHE 41 - HB2 ASP- 42 5.30 19 0.57 0.83 ++++++++++++++++*++ # peak 1511 # SUP 3.09 HB3 ASP- 36 - HN PHE 41 # SUP 0.47 Upper HB3 GLN 81 - HA GLN 89 3.78 8 0.28 0.61 *+ + + + + + + # peak 264 # SUP 1.07 Upper HA GLU- 40 - HB3 PHE 41 4.43 20 0.56 0.64 ++++++++++++++*+++++ # peak 275 # SUP 3.35 Upper HB3 PRO 37 - HA GLU- 40 3.60 10 0.28 0.65 ++* + + +++++ # peak 276 # SUP 1.46 Upper HG LEU 45 - HA LEU 50 3.69 20 0.55 0.74 ++++++++++++*+++++++ # peak 316 # SUP 1.66 Upper HB2 PRO 43 - HA ASP- 44 3.99 13 0.41 0.56 ++++++ * ++ ++ ++ # peak 347 # SUP 3.12 HB3 PRO 37 - HA ASP- 44 # SUP 0.77 Upper HB3 PRO 37 - HD2 PRO 43 3.56 18 0.64 1.06 +++++++ ++*+ +++++++ # peak 398 # SUP 1.23 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.41 8 0.19 0.47 + ++ * + ++ + # peak 477 # SUP 3.72 Upper QD1 LEU 54 - HB3 LEU 66 3.22 16 0.33 0.46 +++++ ++ ++*+ +++++ # peak 522 # SUP 7.37 Upper HG2 GLN 81 - HA GLN 89 3.67 7 0.15 0.46 *+ + + + + + # peak 595 # SUP 3.41 Upper HG3 PRO 37 - HG3 PRO 43 2.40 20 0.47 0.56 +++++*++++++++++++++ # peak 765 # SUP 4.41 Upper HB2 ASP- 44 - HA LEU 45 3.22 20 0.45 0.75 ++++*+++++++++++++++ # peak 1058 # SUP 4.74 Upper HB2 LEU 54 - HB3 LEU 66 2.86 6 0.26 1.05 + + + +*+ # peak 1109 # SUP 9.71 HB3 LEU 54 - HB3 LEU 66 # SUP 7.96 Upper HA LEU 54 - HB3 LEU 66 3.66 20 0.62 0.89 ++++++++++++++*+++++ # peak 1346 # SUP 7.04 HB3 LEU 66 - HB THR 68 # SUP 5.76 HA ALA 55 - HB3 LEU 66 # SUP 3.39 Upper HB3 ARG+ 58 - HG2 LYS+ 76 3.77 20 0.64 1.01 +++++++++++++++++++* # peak 1519 # SUP 0.75 Upper HG12 ILE 61 - HA ASN 65 4.83 20 0.45 0.66 +++++*++++++++++++++ # peak 1584 # SUP 2.74 Upper HB3 ASP- 42 - HB3 LEU 45 4.69 6 0.14 0.46 * +++ + + # peak 1703 # SUP 4.28 HB3 ASP- 42 - HB2 LEU 50 # SUP 0.65 Upper QB ALA 55 - HB3 LEU 66 4.34 20 0.55 0.80 +++++++*++++++++++++ # peak 1721 # SUP 3.56 Upper HB2 ARG+ 52 - HB3 TYR 59 4.81 17 0.37 0.46 +++++* + ++++++++++ # peak 1768 # SUP 2.51 HG LEU 50 - HB3 TYR 59 # SUP 0.73 HB3 TYR 59 - HB3 LEU 79 # SUP 0.84 Upper HN GLN 89 - HG2 GLU- 93 4.69 9 0.23 0.42 + ++ * ++ + + + # peak 1839 # SUP 2.34 Upper HN GLU- 90 - HB3 GLU- 93 4.32 14 0.41 0.78 ++ ++ ++ + ++ ++* ++ # peak 1854 # SUP 2.30 Upper HD3 ARG+ 52 - QE TYR 59 4.02 10 0.32 0.57 +++ *+++ +++ # peak 1879 # SUP 3.75 Upper HA THR 68 - HA HIS 69 4.07 20 0.55 0.57 +++++++*++++++++++++ # peak 1883 # SUP 5.45 HA THR 68 - HB2 SER 72 # SUP 1.24 Upper HA THR 68 - HB2 ARG+ 71 4.95 8 0.15 0.43 * + + + + + ++ # peak 1887 # SUP 3.03 Upper HA THR 68 - HA HIS 69 4.05 20 0.58 0.61 ++++++++++++*+++++++ # peak 1891 # SUP 5.45 Upper HG LEU 66 - HN LYS+ 67 4.32 14 0.34 0.47 +++++++ * ++++ ++ # peak 1903 # SUP 8.46 Upper HG3 ARG+ 52 - QD PHE 60 5.15 8 0.22 0.46 + *+ + + + ++ # peak 1916 # SUP 2.01 Upper HA ARG+ 58 - HG LEU 79 4.06 9 0.31 0.68 ++ + + ++ + *+ # peak 1953 # SUP 1.81 Upper HG3 ARG+ 52 - QB ALA 57 3.76 11 0.30 0.48 ++ * + + +++ +++ # peak 1957 # SUP 3.00 HG3 ARG+ 52 - QB ALA 55 # SUP 0.48 Upper HA SER 63 - HB3 LEU 66 3.77 13 0.35 0.61 + ++ + ++ ++++ *++ # peak 1965 # SUP 4.80 Upper HA SER 63 - HN LYS+ 67 4.65 18 0.44 0.62 ++++++ ++++ +*++++++ # peak 1977 # SUP 4.12 Upper HG3 ARG+ 71 - HB2 HIS 75 3.59 15 0.41 0.58 ++++ + + + +*++ ++++ # peak 2027 # SUP 3.52 HG3 ARG+ 71 - HB3 HIS 75 # SUP 2.84 HB2 HIS 75 - HB3 LYS+ 77 # SUP 2.97 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.93 Upper HD3 ARG+ 52 - QD2 LEU 54 4.10 14 0.41 0.64 ++ +++++ +++* +++ # peak 2127 # SUP 1.92 Upper HG LEU 54 - HA THR 64 4.20 20 0.52 0.72 +++++++++++++++++++* # peak 2174 # SUP 0.67 HD3 LYS+ 77 - HA LEU 79 # SUP 0.33 Upper HB2 CYS 53 - HB3 LEU 66 5.22 12 0.35 0.50 +* + ++++++ + ++ # peak 2233 # SUP 5.94 Upper HB2 CYS 53 - QE PHE 60 4.53 11 0.31 0.52 ++++ * + +++++ # peak 2242 # SUP 1.50 Upper QB ALA 57 - QD TYR 59 4.67 7 0.24 0.38 * ++++ ++ # peak 91 # SUP 1.49 QD TYR 59 - HB2 LEU 79 # SUP 0.09 Upper HG LEU 66 - QD PHE 70 4.69 6 0.25 0.82 + + * + + + # peak 139 # SUP 2.94 Angle PSI PHE 41 114.00 136.00 8 3.26 10.09 ++ + + + *++ Angle PHI ASP- 42 231.00 279.00 20 22.53 29.04 ++++++++++++*+++++++ Angle PSI ASP- 42 118.00 152.00 20 15.00 17.77 +++++++*++++++++++++ Angle PSI HIS 51 112.00 150.00 12 4.99 9.62 ++++ * +++++ ++ Angle PHI CYS 53 265.00 307.00 17 7.61 10.85 +++ +++ +*++++++ +++ Angle PSI CYS 53 118.00 150.00 6 4.21 14.27 + + *++ + Angle PHI ALA 55 283.00 303.00 19 11.45 18.13 +++++++*++++++ +++++ Angle PHI ARG+ 58 210.00 254.00 20 16.93 24.60 ++++*+++++++++++++++ Angle PSI ARG+ 58 142.00 170.00 13 7.39 15.68 ++ *+ +++++ + +++ Angle PSI PHE 60 142.00 176.00 17 8.51 13.94 ++ +++++++++ + +*+++ Angle PSI ASN 65 309.00 335.00 19 7.85 9.83 ++ +++*+++++++++++++ Angle PSI LEU 66 307.00 327.00 20 16.44 21.40 +++++++++++++++++++* Angle PSI THR 68 309.00 329.00 7 4.11 11.94 + + *+ + + + Angle PHI HIS 69 285.00 305.00 12 7.73 12.57 +++ *+ ++++ + ++ Angle PHI PHE 70 266.00 302.00 15 5.88 9.64 ++++++ + + + + ++*++ Angle PSI PHE 70 329.00 5.00 13 5.72 8.97 +++* + ++ ++++ ++ Angle PSI HIS 75 304.00 324.00 8 3.71 11.43 + + ++*+ + + Angle PSI LYS+ 76 310.00 330.00 10 5.73 17.82 ++ + + +++ + +* Angle PHI LYS+ 77 285.00 305.00 15 8.06 12.30 +++++ +++++++ * ++ Angle PSI LEU 79 310.00 330.00 6 4.13 19.15 + + + + *+ Angle PHI LYS+ 80 286.00 306.00 18 6.61 8.99 ++++++++++++*++++ + Angle PHI GLN 89 278.00 300.00 6 3.16 11.21 + *+ + + + Angle PHI GLU- 90 283.00 303.00 17 8.77 20.77 ++ +++++ ++++++*+++ Angle PSI GLU- 90 311.00 331.00 15 7.83 14.33 *+ ++++++ ++++ + ++ Angle PHI GLU- 91 273.00 305.00 15 8.23 13.53 ++ ++++++ +++*+ ++ Angle PSI GLU- 91 309.00 349.00 17 7.37 11.89 ++ +++++*+++++ ++++ Angle PHI GLU- 93 284.00 304.00 11 5.05 8.99 ++++++++*+ + 61 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.78 +/- 0.40 A (0.48..1.72 A) Average heavy atom RMSD to mean : 1.30 +/- 0.36 A (1.00..2.18 A)