Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.66 46 36.6 0.69 13 18.2 0.45 10 152.8 18.82 2 20.21 37 35.7 0.83 21 19.3 0.45 13 140.4 9.81 3 20.46 39 35.9 0.76 18 19.9 0.37 11 157.2 14.59 4 20.81 46 37.5 0.73 19 20.9 0.45 12 164.1 15.46 5 21.26 49 37.3 0.73 21 21.6 0.42 12 147.4 14.38 6 21.47 49 39.1 0.72 18 21.7 0.42 9 126.0 14.71 7 21.48 46 37.1 0.86 24 20.9 0.51 10 138.7 12.94 8 21.57 40 35.8 0.94 21 20.5 0.49 16 180.4 19.90 9 22.26 53 41.2 0.76 21 21.2 0.41 10 139.1 15.67 10 22.26 46 37.3 0.76 21 21.8 0.37 12 179.6 23.40 11 22.30 48 38.7 0.82 25 21.4 0.41 12 144.2 12.55 12 22.44 52 40.4 0.85 12 19.1 0.37 17 185.3 16.08 13 22.50 54 37.0 0.78 29 22.8 0.42 11 165.5 18.11 14 22.56 44 38.1 0.85 23 22.7 0.46 10 143.1 14.15 15 22.64 42 35.9 0.82 25 22.0 0.52 17 177.5 13.93 16 22.73 44 38.2 0.78 28 22.8 0.47 12 135.9 10.30 17 22.79 45 36.5 0.79 26 21.8 0.57 12 163.6 15.56 18 22.79 50 38.6 0.84 20 22.7 0.46 16 184.8 15.80 19 22.81 47 38.8 0.72 25 24.1 0.51 9 144.9 21.55 20 22.86 47 40.3 0.86 19 22.0 0.50 12 158.5 14.67 Ave 21.84 46 37.8 0.79 21 21.4 0.45 12 156.4 15.62 +/- 1.08 4 1.6 0.06 4 1.4 0.05 2 17.6 3.31 Min 18.66 37 35.7 0.69 12 18.2 0.37 9 126.0 9.81 Max 22.86 54 41.2 0.94 29 24.1 0.57 17 185.3 23.40 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 3.15 6 0.16 0.47 * + ++ ++ # peak 18 # SUP 3.62 Upper HB3 GLU- 93 - HN ARG+ 94 3.77 15 0.35 0.56 + +++++ ++ +* +++++ # peak 173 # SUP 4.55 Upper HA GLN 89 - HN GLU- 90 3.24 13 0.27 0.36 + +++ ++ *++ + +++ # peak 203 # SUP 1.75 HN GLU- 90 - HA GLU- 93 # SUP 1.50 HN GLU- 90 - HA ALA 92 # SUP 1.08 Upper HN THR 64 - HA ASN 65 4.43 20 0.55 0.66 +*++++++++++++++++++ # peak 248 # SUP 3.05 Upper HA PRO 86 - HN TYR 87 3.02 11 0.27 0.52 *+ +++ ++++++ # peak 251 # SUP 3.32 Upper QB ALA 92 - HN GLU- 93 3.42 14 0.33 0.37 +++ + ++++++ +++* # peak 297 # SUP 3.52 Upper HB2 ARG+ 52 - HN LEU 54 4.61 18 0.38 0.59 ++++++++*++ +++++++ # peak 400 # SUP 0.97 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HN LYS+ 73 - HB3 LYS+ 76 4.38 17 0.40 0.62 ++++++ +*++++++++ + # peak 407 # SUP 0.75 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.79 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.88 Upper QD2 LEU 50 - HN HIS 51 4.70 8 0.26 0.43 *++++ ++ + # peak 437 # SUP 6.83 Upper HN HIS 69 - HB3 PHE 70 4.57 19 0.49 0.65 +++++++++*++ +++++++ # peak 491 # SUP 5.08 Upper HD3 LYS+ 80 - HN GLN 81 4.59 6 0.16 0.68 +++ + *+ # peak 516 # SUP 6.90 HD3 LYS+ 77 - HN GLN 81 # SUP 0.70 Upper HN HIS 75 - HB3 LYS+ 77 3.53 7 0.27 0.46 ++ +* ++ + # peak 519 # SUP 5.21 HN HIS 75 - HB3 LYS+ 76 # SUP 5.39 HG3 ARG+ 71 - HN HIS 75 # SUP 4.48 HN HIS 75 - HB2 ARG+ 78 # SUP 0.65 Upper HG3 ARG+ 78 - HN LYS+ 80 3.77 20 0.47 0.62 ++*+++++++++++++++++ # peak 551 # SUP 3.26 Upper HN LYS+ 76 - HG2 LYS+ 76 4.06 14 0.38 0.56 ++ + +* ++ +++++++ # peak 612 # SUP 6.22 Upper HN ARG+ 71 - HD3 ARG+ 71 4.55 9 0.20 0.44 +++ ++ * ++ + # peak 647 # SUP 5.20 Upper HN ARG+ 58 - HG2 LYS+ 76 4.51 7 0.22 0.66 *+ + + ++ + # peak 657 # SUP 1.74 Upper HN ARG+ 52 - HG LEU 66 3.99 20 0.77 0.94 +++++++*++++++++++++ # peak 737 # SUP 2.26 QD1 LEU 50 - HN ARG+ 52 # SUP 1.92 HN ARG+ 52 - QD2 LEU 82 # SUP 0.29 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.34 Upper HN ARG+ 52 - QD2 LEU 66 5.16 8 0.19 0.40 + + + + + + +* # peak 749 # SUP 0.75 Upper HN CYS 53 - HB2 LEU 79 4.07 20 0.57 0.74 ++++++++*+++++++++++ # peak 755 # SUP 1.56 HN CYS 53 - QB ALA 55 # SUP 0.79 HN CYS 53 - QB ALA 57 # SUP 0.91 Upper HG LEU 54 - HN ALA 55 4.46 15 0.40 0.67 ++++++ ++ ++ +*+++ # peak 799 # SUP 6.59 Upper HN LYS+ 77 - HG3 ARG+ 78 4.92 6 0.24 0.65 + +++ * + # peak 836 # SUP 4.19 Upper HB VAL 84 - HN GLU- 85 4.18 7 0.21 0.50 * +++ + + + # peak 907 # SUP 3.62 Upper HN GLU- 91 - HG2 GLU- 93 3.96 15 0.42 0.75 + +++++++*++ + +++ # peak 941 # SUP 1.13 Upper QG2 VAL 84 - HN GLU- 91 4.62 6 0.15 0.67 ++ ++ * + # peak 943 # SUP 0.67 Upper HN HIS 51 - HN ARG+ 52 4.20 10 0.31 0.40 + ++ + +++ +*+ # peak 1018 # SUP 4.24 Upper HA GLN 81 - HA VAL 84 3.47 10 0.30 0.79 + ++ ++ ++ + + * # peak 108 # SUP 1.69 HA LYS+ 80 - HA VAL 84 # SUP 0.41 Upper HB3 GLN 81 - HA GLN 89 3.84 8 0.34 0.75 + ++ + + * + + # peak 264 # SUP 0.75 Upper HG2 PRO 37 - HA GLU- 40 3.22 11 0.41 0.69 ++ * + + +++ +++ # peak 277 # SUP 2.20 HA GLU- 40 - HG3 PRO 43 # SUP 1.54 HA GLU- 40 - HB3 PRO 43 # SUP 0.55 Upper HG LEU 45 - HA LEU 50 3.76 8 0.30 0.61 + ++ * + +++ # peak 316 # SUP 3.12 Upper HB3 GLU- 40 - HD2 PRO 43 2.96 12 0.29 0.55 ++ + ++ +++++* + # peak 402 # SUP 1.27 Upper HA PHE 41 - HD3 PRO 43 3.76 20 0.50 0.65 ++++++++++++++++++*+ # peak 404 # SUP 3.26 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.46 6 0.15 0.41 ++ + + * + # peak 477 # SUP 3.97 Upper HG2 GLN 81 - HA GLN 89 3.73 8 0.21 0.81 ++ + ++ + *+ # peak 595 # SUP 3.86 Upper HB2 ARG+ 71 - HB3 SER 72 3.99 10 0.24 0.47 +++* + ++ ++ + # peak 678 # SUP 3.77 Upper HB2 ASP- 44 - HA LEU 45 3.28 19 0.50 0.57 ++++++*++++ ++++++++ # peak 1058 # SUP 4.85 Upper HB3 HIS 69 - HB3 PHE 70 3.94 8 0.22 0.74 ++ *++ + + + # peak 1506 # SUP 5.69 HB3 PHE 70 - HB3 HIS 75 # SUP 2.50 HB3 PHE 70 - HB2 HIS 75 # SUP 2.35 HE3 LYS+ 67 - HB3 PHE 70 # SUP 1.16 Upper HB3 ARG+ 58 - HG2 LYS+ 76 3.84 9 0.30 0.70 + +++ + *++ + # peak 1519 # SUP 2.25 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.04 7 0.22 0.52 + *+ + ++ + # peak 1520 # SUP 2.25 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 9 0.33 0.73 ++++ + *+++ # peak 1529 # SUP 3.15 Upper HA PHE 60 - HB ILE 61 4.76 19 0.43 0.54 +++++++++++ ++*+++++ # peak 1577 # SUP 6.16 HA TYR 59 - HB ILE 61 # SUP 1.58 Upper HD2 ARG+ 78 - HG LEU 82 4.72 7 0.27 0.42 + *+ ++ ++ # peak 1733 # SUP 1.73 Upper HG3 ARG+ 78 - HG LEU 82 4.60 14 0.37 0.69 + +++++++ + * +++ + # peak 1734 # SUP 1.73 HG3 PRO 43 - HB2 LEU 45 # SUP 0.73 Upper HB3 PRO 46 - HB2 TYR 59 5.36 8 0.28 0.69 + ++ * ++ ++ # peak 1771 # SUP 2.34 Upper HB2 TYR 87 - QB ALA 92 4.95 8 0.24 0.58 ++ *+++ + + # peak 1814 # SUP 1.77 HB3 TYR 87 - QB ALA 92 # SUP 1.13 Upper HN GLU- 90 - HB3 GLU- 93 4.39 13 0.40 0.79 ++ ++ +++*++ +++ # peak 1854 # SUP 2.29 Upper HB3 PHE 60 - QD1 LEU 66 5.21 8 0.18 0.45 + + +*+ + + + # peak 1878 # SUP 3.63 Upper HA THR 68 - HD3 ARG+ 71 4.23 11 0.30 0.61 *+++ ++ ++ ++ + # peak 1888 # SUP 2.96 Upper HA THR 68 - HA HIS 69 4.12 20 0.66 0.72 +++++*++++++++++++++ # peak 1891 # SUP 5.45 Upper HG LEU 66 - HN LYS+ 67 4.40 15 0.41 0.61 + +++++ * ++++ ++++ # peak 1903 # SUP 8.74 Upper HG2 ARG+ 52 - HB2 LEU 79 3.65 20 0.52 0.86 +++++++++++++++++++* # peak 1959 # SUP 1.88 Upper HA SER 63 - HN LYS+ 67 4.73 10 0.28 0.48 + ++ +*++ + ++ # peak 1977 # SUP 3.39 Upper HG3 ARG+ 71 - HB2 HIS 75 3.65 12 0.34 0.63 ++++ *++++++ + # peak 2027 # SUP 3.31 HG3 ARG+ 71 - HB3 HIS 75 # SUP 3.11 HB2 HIS 75 - HB3 LYS+ 77 # SUP 2.47 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.34 Upper HB2 HIS 51 - HB2 LEU 66 4.76 10 0.34 0.75 + + +* + +++++ # peak 2029 # SUP 1.82 Upper HG3 PRO 37 - HN ASP- 44 4.46 7 0.29 0.53 + +++* + + # peak 2046 # SUP 3.28 Upper HA LEU 66 - HA HIS 69 4.65 6 0.28 0.72 + +++ *+ # peak 2178 # SUP 2.25 Upper HB3 CYS 53 - HB3 LEU 54 5.33 20 0.73 0.85 +++++++++++*++++++++ # peak 2237 # SUP 5.58 HB3 CYS 53 - HB3 LEU 66 # SUP 0.75 Upper HA VAL 84 - QD TYR 87 5.01 6 0.21 0.68 ++ ++ + * # peak 77 # SUP 0.75 QD TYR 87 - HA ALA 92 # SUP 1.84 QD TYR 87 - HA GLN 89 # SUP 0.24 Upper QD TYR 87 - QB ALA 92 5.06 6 0.14 0.65 +* + + + + # peak 81 # SUP 3.60 Upper QD TYR 59 - HA ARG+ 78 5.50 6 0.22 0.54 ++ + + *+ # peak 95 # SUP 0.95 QD TYR 59 - HA LYS+ 80 # SUP 0.58 HA LEU 54 - QD TYR 59 # SUP 0.23 HA1 GLY 47 - QD TYR 59 # SUP 0.44 HA2 GLY 47 - QD TYR 59 # SUP 0.44 QD TYR 59 - HA GLN 81 # SUP 0.31 Upper HE1 HIS 69 - QD PHE 70 4.45 7 0.22 0.40 + ++* ++ + # peak 135 # SUP 2.29 QD PHE 70 - HN LYS+ 77 # SUP 0.83 Upper HB3 CYS 53 - QD PHE 70 5.08 10 0.26 0.44 ++++ + * ++++ # peak 136 # SUP 2.00 Angle PSI CYS 53 118.00 150.00 20 11.14 18.82 *+++++++++++++++++++ Angle PHI LEU 54 289.00 309.00 13 6.05 11.55 + ++++++ +++ ++ * Angle PSI LEU 66 307.00 327.00 11 4.76 7.26 *++++ + ++ + ++ Angle PSI THR 68 309.00 329.00 14 6.54 12.55 ++++ + *++ ++++++ Angle PSI HIS 69 311.00 331.00 6 3.18 7.67 + ++* + + Angle PHI HIS 75 286.00 306.00 7 4.33 8.37 + +* + ++ + Angle PSI LYS+ 76 310.00 330.00 14 7.02 15.45 ++ + + +++*+++++ + Angle PHI LYS+ 77 285.00 305.00 11 5.14 10.07 + ++++ ++ ++* + Angle PSI LEU 79 310.00 330.00 20 13.69 21.55 ++++++++++++++++++*+ Angle PHI LYS+ 80 286.00 306.00 19 8.68 13.37 ++++++*++++++++++++ Angle PHI GLN 89 278.00 300.00 7 3.85 14.60 + + + +* + + Angle PSI GLN 89 305.00 355.00 8 4.32 14.25 + ++ + + +*+ Angle PHI GLU- 90 283.00 303.00 17 8.52 15.46 +++* +++++++++++++ Angle PSI GLU- 90 311.00 331.00 10 5.10 8.38 +++ ++ *+++ + Angle PHI GLU- 91 273.00 305.00 8 4.20 8.42 ++ + + *+++ Angle PSI GLU- 91 309.00 349.00 7 3.79 13.28 ++* + + + + 61 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.66 +/- 0.19 A (0.38..1.22 A) Average heavy atom RMSD to mean : 1.16 +/- 0.21 A (0.88..1.86 A)