Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 35.87 68 45.4 1.33 28 21.8 0.53 19 231.2 22.35 2 37.10 54 43.4 1.36 38 23.9 0.45 24 305.2 26.65 3 38.14 62 45.4 1.29 31 24.2 0.82 21 284.2 27.77 4 39.02 62 46.8 1.52 30 21.7 0.58 21 264.0 27.35 5 39.03 61 47.6 1.32 29 21.9 0.53 20 268.3 23.18 6 39.20 64 46.8 1.54 28 24.8 0.52 15 243.4 24.47 7 39.44 62 48.6 1.38 25 21.6 0.44 19 245.9 27.24 8 39.57 60 44.4 1.28 40 26.3 0.55 22 278.6 22.05 9 39.59 54 45.0 1.40 29 22.7 0.51 18 234.6 15.99 10 39.92 62 46.9 1.46 23 22.2 0.54 23 240.0 18.61 11 40.70 62 49.0 1.14 29 23.4 0.71 16 264.6 23.29 12 40.87 68 51.3 1.14 31 24.8 0.46 16 210.7 21.90 13 41.17 72 52.7 1.38 26 22.2 0.46 21 257.4 22.30 14 42.22 65 47.7 1.34 38 26.9 0.55 20 243.2 18.88 15 42.79 63 46.4 1.80 32 24.4 0.68 21 294.1 28.68 16 43.31 64 48.0 1.46 43 26.0 0.58 20 265.5 28.75 17 43.42 63 47.9 1.15 35 26.1 0.66 15 229.7 29.34 18 43.50 71 49.7 1.77 42 28.6 0.68 21 262.7 20.42 19 43.57 62 50.3 1.17 44 28.8 0.70 18 231.8 17.58 20 43.85 55 48.4 1.81 32 26.9 0.42 13 182.3 20.60 Ave 40.61 63 47.6 1.40 33 24.5 0.57 19 251.9 23.37 +/- 2.26 5 2.3 0.20 6 2.3 0.10 3 28.1 3.93 Min 35.87 54 43.4 1.14 23 21.6 0.42 13 182.3 15.99 Max 43.85 72 52.7 1.81 44 28.8 0.82 24 305.2 29.34 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 QG2 THR 68 - HN PHE 70 4.01 13 0.34 0.64 +++ + +++++* + + + # peak 242 # SUP 2.79 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN GLU- 40 - HB3 LYS+ 77 3.64 8 0.28 0.90 + +* + +++ + # peak 272 # SUP 0.92 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.75 Upper HN PHE 60 - QE PHE 60 5.03 7 0.20 0.77 ++ + + + +* # peak 319 # SUP 5.17 Upper HN PHE 60 - HN ASN 65 5.28 13 0.41 0.99 + ++ + ++ +++ ++ +* # peak 324 # SUP 3.09 Upper HG3 PRO 46 - HN PHE 60 4.34 15 0.64 1.81 +++++ +++ + + ++++* # peak 325 # SUP 0.02 HN PHE 60 - HB ILE 61 # SUP 0.02 Upper HN LEU 54 - HG2 LYS+ 67 4.73 16 0.44 0.83 + ++ ++ ++*++++++++ # peak 400 # SUP 1.24 HB2 ARG+ 52 - HN LEU 54 # SUP 2.62 Upper HG3 ARG+ 71 - HN LYS+ 73 4.50 20 0.74 0.99 +++++++++++++++++++* # peak 407 # SUP 1.87 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.18 Upper HN ASN 65 - HD22 ASN 65 4.18 8 0.22 1.38 + ++* + ++ + # peak 417 # SUP 5.57 Upper HB3 TYR 59 - HN ILE 61 4.51 15 0.61 1.46 ++++ ++*+++++ +++ # peak 461 # SUP 3.29 HN ILE 61 - HB2 HIS 69 # SUP 0.83 Upper HB2 CYS 53 - HN ALA 57 4.79 11 0.32 0.64 ++ *++ +++++ + # peak 477 # SUP 2.26 HN ALA 57 - HB2 PHE 60 # SUP 1.06 Upper HN HIS 75 - HB3 LYS+ 76 3.62 18 0.45 0.59 ++ ++ +*++++++++++++ # peak 519 # SUP 5.51 HN HIS 75 - HB3 LYS+ 77 # SUP 3.81 Upper HN HIS 75 - HG2 LYS+ 77 4.88 16 0.33 0.52 +++++ ++++ *+ +++++ # peak 530 # SUP 2.11 HN HIS 75 - HG2 ARG+ 78 # SUP 0.57 HN HIS 75 - HB2 LEU 79 # SUP 0.43 Upper HG LEU 79 - HN LYS+ 80 4.46 7 0.20 0.50 + + + * + + + # peak 550 # SUP 6.86 Upper HG3 ARG+ 78 - HN LYS+ 80 3.87 20 0.61 0.96 ++++++++++*+++++++++ # peak 551 # SUP 3.39 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.79 Upper QD1 LEU 54 - HN LYS+ 67 4.50 7 0.21 0.55 ++ + + *+ + # peak 567 # SUP 0.75 Upper HB3 ASN 65 - HN LYS+ 67 4.85 18 0.44 0.76 ++ ++ +++++++++++*++ # peak 569 # SUP 3.07 HB2 PHE 60 - HN LYS+ 67 # SUP 1.26 Upper HG2 LYS+ 77 - HN LEU 79 3.69 20 0.78 1.62 +++++++++++++++++++* # peak 578 # SUP 2.61 Upper HG LEU 45 - HN LEU 50 3.93 6 0.16 0.78 + * + + + + # peak 594 # SUP 5.02 Upper HN LEU 50 - HB3 ARG+ 52 4.96 6 0.18 0.60 + + + * + + # peak 602 # SUP 0.57 Upper HN HIS 69 - HN SER 72 5.50 13 0.40 0.69 + +++*++++ + + ++ # peak 632 # SUP 1.99 Upper HN SER 72 - HA HIS 75 5.12 11 0.32 0.67 +++ + +++ +++* # peak 634 # SUP 2.59 Upper HB2 CYS 56 - HN ARG+ 58 4.47 8 0.25 0.77 ++ ++++* + # peak 656 # SUP 4.09 HN ARG+ 58 - HB2 PHE 60 # SUP 3.86 Upper HN ARG+ 58 - HB2 PHE 60 4.83 17 0.57 0.95 ++++++++++++ +*+ + + # peak 661 # SUP 3.86 HB3 CYS 53 - HN ARG+ 58 # SUP 1.04 Upper HN LEU 66 - HA LYS+ 67 4.03 19 0.55 0.79 ++++++*+++ +++++++++ # peak 716 # SUP 8.60 HB3 SER 63 - HN LEU 66 # SUP 1.07 HN LEU 66 - HA THR 68 # SUP 2.06 HN LEU 66 - HA PHE 70 # SUP 2.29 Upper HN ARG+ 52 - HG2 ARG+ 78 4.23 7 0.22 1.34 + + * ++ ++ # peak 739 # SUP 1.68 Upper HN ARG+ 52 - HN CYS 53 4.04 14 0.32 0.45 +++ +++++ + +++*+ # peak 741 # SUP 3.62 Upper HN ARG+ 52 - HA TYR 59 4.68 11 0.51 1.77 + +++++++ + * + # peak 746 # SUP 0.94 HN ARG+ 52 - HA PHE 60 # SUP 1.03 Upper HN CYS 53 - HG2 ARG+ 78 4.17 15 0.62 1.06 + +++++++++ + +* ++ # peak 755 # SUP 1.54 HN CYS 53 - QB ALA 55 # SUP 1.42 Upper HN CYS 53 - HN ARG+ 58 4.40 9 0.30 0.77 + + + + + +++ * # peak 757 # SUP 0.77 HN LEU 50 - HN CYS 53 # SUP 0.47 Upper HN CYS 53 - QE PHE 60 4.34 8 0.34 1.19 ++++ ++ + * # peak 758 # SUP 0.52 Upper HN ARG+ 78 - HG3 ARG+ 78 3.78 18 0.57 0.68 ++++ ++*+++++++++++ # peak 767 # SUP 5.77 Upper HG LEU 54 - HN ALA 55 4.58 8 0.21 0.78 + + ++ * + ++ # peak 799 # SUP 5.69 Upper HN TYR 59 - HB2 PHE 60 4.73 19 0.89 1.52 +++*+++++++++ ++++++ # peak 821 # SUP 6.85 Upper HN ASP- 44 - HG LEU 45 4.76 6 0.21 0.73 + + ++ +* # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 1.14 Upper HN GLY 49 - HB3 LEU 50 4.68 11 0.46 1.32 * +++ + ++++ ++ # peak 865 # SUP 4.60 Upper HA PRO 46 - HN GLY 49 5.08 6 0.20 0.65 + +* + + + # peak 871 # SUP 2.19 Upper HA TYR 59 - HN ASP- 62 5.02 18 0.53 0.96 ++++++++++ *++++++ + # peak 887 # SUP 1.86 Upper HN HIS 69 - HZ PHE 70 4.89 9 0.37 0.90 * + + + + ++ ++ # peak 1234 # SUP 4.33 Upper HN GLU- 40 - HN LEU 79 4.90 7 0.20 0.39 *+ ++ + ++ # peak 1292 # SUP 0.92 Upper HN ASN 65 - HB3 LEU 66 5.40 12 0.32 0.62 +*+ ++ +++ +++ + # peak 1512 # SUP 5.17 HN ASN 65 - HB3 LYS+ 67 # SUP 1.07 Upper HA LYS+ 80 - HD3 LYS+ 80 3.98 15 0.41 0.70 ++*++ ++++ ++ + +++ # peak 218 # SUP 5.01 Upper HA GLN 81 - HB3 GLU- 90 2.72 7 0.31 1.80 + ++ + +* + # peak 238 # SUP 0.23 HA LEU 54 - HG3 ARG+ 78 # SUP 1.80 HG3 ARG+ 78 - HA GLN 81 # SUP 0.41 Upper HA LEU 50 - QD2 LEU 50 3.11 17 0.61 1.01 ++*+++++ ++++ +++++ # peak 319 # SUP 5.98 Upper QD2 LEU 54 - HB3 LEU 66 3.30 15 0.51 0.86 +++++* +++ + +++++ # peak 523 # SUP 5.39 Upper HB2 PHE 60 - HB3 ASN 65 2.40 7 0.24 0.89 ++ + ++ + * # peak 553 # SUP 6.04 Upper HB3 SER 72 - HB3 LYS+ 73 2.99 20 0.70 0.90 ++++++++++++++*+++++ # peak 638 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.02 HB2 LYS+ 80 - HA PRO 86 # SUP 0.02 Upper HA GLU- 40 - HG2 LYS+ 80 4.06 9 0.30 0.64 + + + + * + + ++ # peak 867 # SUP 1.82 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.42 Upper HG2 LYS+ 80 - HA VAL 84 3.84 6 0.28 0.73 + +++ + * # peak 868 # SUP 1.33 HG3 LYS+ 80 - HA VAL 84 # SUP 0.73 Upper HG LEU 54 - HB3 LEU 66 3.15 8 0.31 1.10 + + ++ + * ++ # peak 1110 # SUP 5.39 Upper HA ARG+ 52 - HG2 ARG+ 78 4.59 7 0.28 1.36 +*+ + ++ + # peak 1210 # SUP 1.29 HA ARG+ 52 - QB ALA 55 # SUP 0.51 Upper HG LEU 45 - HB3 LEU 50 3.07 7 0.25 0.72 + * + ++ ++ # peak 1256 # SUP 6.85 Upper HG LEU 45 - QD1 LEU 50 3.90 7 0.23 0.68 * + + + + ++ # peak 1341 # SUP 4.89 Upper HA LEU 54 - HB3 LEU 66 3.11 15 0.58 1.06 + +++*+ + ++++++++ # peak 1349 # SUP 6.80 Upper HA ARG+ 78 - HD2 ARG+ 78 3.80 6 0.21 0.61 * +++++ # peak 1459 # SUP 3.92 HA LEU 54 - HD2 ARG+ 78 # SUP 2.30 Upper HB3 LEU 66 - HA PHE 70 4.43 12 0.36 0.70 ++++ + + + *+++ + # peak 1504 # SUP 1.87 HA PHE 70 - HG3 ARG+ 71 # SUP 4.72 HB3 LYS+ 67 - HA PHE 70 # SUP 1.70 Upper HB3 LYS+ 67 - HB3 PHE 70 4.42 8 0.23 0.71 +++* + + + + # peak 1507 # SUP 2.02 HB3 LEU 66 - HB3 PHE 70 # SUP 3.59 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.21 Upper HN HIS 69 - HA PHE 70 4.39 20 0.66 0.75 +*++++++++++++++++++ # peak 1514 # SUP 5.35 Upper HA GLU- 40 - HD3 ARG+ 78 3.83 16 0.44 1.06 ++ ++ +++* +++ +++++ # peak 1540 # SUP 1.84 Upper HA PHE 60 - HB ILE 61 4.58 19 0.80 1.13 +++++++++++ +*++++++ # peak 1577 # SUP 3.78 HA TYR 59 - HB ILE 61 # SUP 1.80 Upper HG12 ILE 61 - HA ASN 65 4.72 6 0.29 1.10 + ++ + +* # peak 1584 # SUP 1.63 Upper HN ILE 61 - HG13 ILE 61 3.92 12 0.27 0.68 ++++++ *++ + + + # peak 1590 # SUP 8.25 Upper HB2 PHE 41 - HN LEU 50 3.82 7 0.22 0.73 + * + ++ ++ # peak 1616 # SUP 3.17 HB3 PHE 41 - HN LEU 50 # SUP 3.34 Upper HN GLU- 40 - HB3 PHE 41 4.26 20 0.80 1.17 +++++++++++++++*++++ # peak 1618 # SUP 1.77 HN GLU- 40 - HB2 PHE 41 # SUP 2.23 Upper HN ALA 55 - HB3 LEU 66 4.24 15 0.53 0.93 ++++ + +++*+++++ + # peak 1638 # SUP 5.12 Upper HB3 LEU 66 - HA LYS+ 67 3.98 19 0.78 1.38 +++++++++++ *+++++++ # peak 1644 # SUP 7.85 Upper HB2 LEU 66 - HA LYS+ 67 4.27 11 0.38 0.99 +++++ * + ++++ # peak 1646 # SUP 7.69 HB3 SER 63 - HB2 LEU 66 # SUP 0.70 Upper HA LYS+ 76 - HB2 LEU 79 4.64 15 0.57 1.10 ++ ++++++* +++ +++ # peak 1657 # SUP 1.50 Upper HN GLY 49 - QD1 LEU 50 4.25 8 0.24 1.28 + + ++ + *+ + # peak 1686 # SUP 4.48 Upper HB3 ASP- 42 - HB2 LEU 45 4.81 7 0.24 0.72 + + + *+ + + # peak 1705 # SUP 4.75 Upper HA PHE 41 - HB2 ASP- 42 5.01 10 0.29 0.68 +++ * + + ++ ++ # peak 1712 # SUP 4.05 Upper HB3 LEU 54 - QB ALA 55 4.10 13 0.38 0.77 +++ ++++ +++ *+ + # peak 1722 # SUP 3.95 HB2 LEU 54 - QB ALA 55 # SUP 4.56 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.23 19 0.63 1.37 ++++ ++++++++++++++* # peak 1730 # SUP 1.94 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.53 Upper HB2 ARG+ 52 - HB2 TYR 59 4.79 12 0.42 1.30 ++ +++++++ + +* # peak 1767 # SUP 1.78 HG LEU 50 - HB2 TYR 59 # SUP 1.14 Upper HB2 ARG+ 52 - HB3 TYR 59 4.70 15 0.49 1.03 + ++ ++ +++++++++* # peak 1768 # SUP 1.77 HG LEU 50 - HB3 TYR 59 # SUP 0.93 HB3 ASP- 44 - HG LEU 50 # SUP 0.49 Upper HD2 ARG+ 58 - HB2 TYR 59 3.03 15 0.69 1.32 ++ ++++*++ ++++++ # peak 1772 # SUP 5.71 HB2 TYR 59 - HB2 PHE 60 # SUP 5.00 Upper HD3 ARG+ 58 - HB2 TYR 59 4.69 6 0.22 0.73 ++++ *+ # peak 1775 # SUP 4.77 HB2 TYR 59 - HB2 PHE 60 # SUP 5.00 Upper HN PHE 60 - HB3 ASN 65 3.68 18 0.78 1.46 ++++++++ + ++++*++++ # peak 1787 # SUP 3.09 Upper QD2 LEU 45 - HB3 LEU 50 3.51 7 0.28 1.08 + ++ +++ * # peak 1893 # SUP 3.50 Upper QD1 LEU 45 - QD TYR 59 4.86 6 0.26 0.91 ++ + + * + # peak 93 # SUP 3.23 Upper QD PHE 60 - QD1 LEU 66 4.16 10 0.36 0.81 +++ +*+ ++ + + # peak 113 # SUP 4.81 Upper HB3 CYS 53 - QD PHE 70 5.15 7 0.25 0.79 * + ++ + + + # peak 136 # SUP 2.34 HB2 PHE 60 - QD PHE 70 # SUP 0.70 HB2 ASN 65 - QD PHE 70 # SUP 0.46 Upper HG LEU 66 - QD PHE 70 4.70 6 0.19 0.65 ++ + + + * # peak 139 # SUP 2.73 Upper HN LEU 66 - QE PHE 70 4.47 17 0.55 0.97 ++++ * ++++ ++++++++ # peak 166 # SUP 3.82 Angle PHI PHE 41 238.00 286.00 7 4.77 15.64 + + *++ ++ Angle PSI PHE 41 114.00 136.00 10 5.91 11.15 + *++ ++ + + ++ Angle PHI HIS 51 235.00 277.00 10 5.54 22.05 + ++ *+ ++++ + Angle PSI HIS 51 112.00 150.00 19 14.06 27.35 +++*++++++ +++++++++ Angle PSI ARG+ 52 129.00 163.00 9 7.51 22.04 +* +++ + + ++ Angle PHI CYS 53 265.00 307.00 12 8.19 20.60 +++++++ +* ++ + Angle PHI ALA 55 283.00 303.00 8 4.11 15.79 ++ + ++ *+ + Angle PHI ARG+ 58 210.00 254.00 8 6.96 20.05 +++* ++ + + Angle PSI ARG+ 58 142.00 170.00 18 18.46 29.34 ++++++++++++++++* + Angle PSI TYR 59 122.00 168.00 8 5.39 28.68 + + + ++* + + Angle PHI PHE 60 220.00 256.00 7 3.63 12.52 + * ++ + + + Angle PSI PHE 60 142.00 176.00 13 8.41 23.05 ++ +++++* ++ +++ Angle PHI THR 64 280.00 300.00 9 5.76 15.68 ++ + + + +* ++ Angle PSI THR 64 309.00 329.00 17 10.40 23.92 +++++* +++++++++++ Angle PSI ASN 65 309.00 335.00 14 6.89 13.76 ++ +*+ ++++ +++ + + Angle PHI LEU 66 285.00 305.00 17 9.52 17.05 ++++++ ++++ ++++ *++ Angle PSI LEU 66 307.00 327.00 7 4.41 13.71 +*+ + ++ + Angle PSI THR 68 309.00 329.00 11 5.68 10.69 ++++ + ++ +* + + Angle PHI PHE 70 266.00 302.00 11 5.10 11.29 +++++ +*+ ++ + Angle PSI PHE 70 329.00 5.00 9 4.26 9.35 ++ * + + + + ++ Angle PHI LYS+ 73 291.00 311.00 16 6.58 8.85 +*+++ ++++ +++ ++++ Angle PHI ASP- 74 285.00 305.00 8 4.01 12.95 +++ * + + + + Angle PHI HIS 75 286.00 306.00 7 6.26 23.33 ++ *++ + + Angle PSI LYS+ 76 310.00 330.00 20 16.33 27.77 ++*+++++++++++++++++ Angle PHI LYS+ 77 285.00 305.00 20 14.91 24.77 ++*+++++++++++++++++ Angle PSI ARG+ 78 312.00 332.00 8 4.14 11.42 + + + * + + + + Angle PHI LEU 79 285.00 305.00 14 6.29 16.20 + +++ ++++ ++*++ + Angle PSI LEU 79 310.00 330.00 18 11.29 20.12 +*+++ ++++++++ +++++ Angle PHI LYS+ 80 286.00 306.00 6 2.74 12.53 +* + + + + 83 violated distance constraints. 29 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.51 +/- 0.34 A (1.00..2.01 A) Average heavy atom RMSD to mean : 2.12 +/- 0.35 A (1.60..2.69 A)