Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 31.03 60 39.7 1.15 30 22.8 0.57 18 223.5 16.21 2 32.63 54 40.9 1.45 30 21.9 0.45 18 220.6 19.40 3 36.57 56 42.1 1.64 38 24.5 0.49 14 218.3 22.81 4 37.89 51 40.1 1.27 38 25.5 0.52 23 294.5 21.75 5 39.09 54 44.9 1.39 34 24.3 0.54 19 243.3 18.85 6 39.17 58 45.8 1.76 26 23.1 0.59 23 268.4 17.40 7 39.60 56 45.2 1.75 33 24.3 0.59 17 218.0 14.49 8 39.65 63 44.7 1.15 34 29.1 0.51 14 222.4 19.27 9 39.65 57 43.3 1.25 35 26.7 0.45 24 288.0 23.67 10 39.84 55 43.3 1.49 41 27.7 0.72 15 211.4 22.75 11 40.12 62 46.2 1.58 30 25.7 0.53 24 264.2 17.36 12 40.37 67 44.8 1.15 42 29.4 0.55 27 312.2 26.64 13 40.53 63 44.1 1.95 40 27.0 0.43 21 298.0 23.48 14 40.99 57 43.8 1.25 33 29.1 0.56 24 306.1 21.99 15 41.01 67 48.1 1.46 32 24.0 0.59 20 269.0 22.47 16 41.66 67 47.0 1.66 29 24.8 0.43 18 269.8 23.88 17 41.87 55 42.9 1.34 42 26.5 0.58 22 298.8 32.14 18 42.05 56 45.7 1.61 40 27.0 0.58 18 241.9 21.52 19 42.21 66 47.1 1.62 37 26.7 0.56 21 274.5 21.45 20 42.34 69 49.3 1.14 37 29.9 0.52 21 262.0 24.80 Ave 39.41 60 44.5 1.45 35 26.0 0.54 20 260.2 21.62 +/- 2.91 5 2.5 0.23 5 2.2 0.07 3 32.4 3.85 Min 31.03 51 39.7 1.14 26 21.9 0.43 14 211.4 14.49 Max 42.34 69 49.3 1.95 42 29.9 0.72 27 312.2 32.14 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 PHE 60 - HB ILE 61 4.36 19 0.78 1.24 ++++++ ++++++++++*++ # peak 325 # SUP 5.69 HG3 PRO 46 - HN PHE 60 # SUP 1.07 Upper HG3 ARG+ 71 - HN LYS+ 73 4.52 7 0.21 0.91 + + ++* + + # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.16 HB3 LEU 66 - HN LYS+ 73 # SUP 0.02 Upper HB3 TYR 59 - HN ILE 61 4.52 19 1.04 1.76 ++ ++*++++++++++++++ # peak 461 # SUP 4.01 Upper QD2 LEU 54 - HN ALA 57 4.71 14 0.53 1.19 ++ ++ ++++++++*+ # peak 476 # SUP 0.99 HN ALA 57 - QD2 LEU 82 # SUP 0.39 HN ALA 57 - HG LEU 82 # SUP 0.43 Upper HN HIS 69 - HB3 PHE 70 4.71 12 0.32 0.56 +++* ++++ + ++ + # peak 491 # SUP 5.90 Upper HN HIS 75 - HB3 LYS+ 76 3.64 17 0.45 0.86 ++ +++++++ ++* +++++ # peak 519 # SUP 5.38 HB3 LYS+ 67 - HN HIS 75 # SUP 2.84 HN HIS 75 - HB3 LYS+ 77 # SUP 2.77 HB3 LEU 66 - HN HIS 75 # SUP 3.02 Upper HA LYS+ 67 - HN HIS 75 5.44 7 0.23 0.79 + + + * ++ + # peak 527 # SUP 3.21 Upper HG3 LYS+ 67 - HN HIS 75 4.90 8 0.29 0.88 + + +* + + ++ # peak 530 # SUP 1.25 HN HIS 75 - HG2 ARG+ 78 # SUP 0.89 HN HIS 75 - HG2 LYS+ 77 # SUP 1.80 HN HIS 75 - HB2 LEU 79 # SUP 0.44 Upper HG3 ARG+ 78 - HN LYS+ 80 3.89 19 0.83 1.95 ++++++++++++*++++ ++ # peak 551 # SUP 2.86 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.02 Upper HB3 ASN 65 - HN LYS+ 67 4.87 10 0.25 0.46 + ++ ++++++ * # peak 569 # SUP 3.35 HB2 PHE 60 - HN LYS+ 67 # SUP 1.86 Upper HG3 ARG+ 78 - HN LEU 79 4.21 8 0.25 0.80 ++ +++ + +* # peak 582 # SUP 6.61 Upper HN LEU 79 - HG LEU 79 3.76 7 0.24 0.68 ++ + +++ * # peak 585 # SUP 7.83 Upper HN LEU 50 - HB3 ARG+ 52 4.98 10 0.39 1.10 + ++ *++ +++ + # peak 602 # SUP 0.57 Upper HG3 ARG+ 71 - HN SER 72 4.20 16 0.37 0.54 +++++ + + ++++*++++ # peak 626 # SUP 4.72 HB3 LEU 66 - HN SER 72 # SUP 2.02 Upper HN ARG+ 58 - HG3 ARG+ 58 3.94 9 0.29 0.58 *++ +++ ++ + # peak 651 # SUP 5.71 Upper HN GLY 48 - HA1 GLY 49 4.36 13 0.39 0.93 ++++ ++++ ++ + +* # peak 694 # SUP 4.04 Upper HN GLY 47 - HA1 GLY 49 5.20 17 0.53 0.86 ++ +++++ *+++++++++ # peak 707 # SUP 1.88 HN GLY 47 - HA ILE 61 # SUP 0.25 Upper HN ARG+ 52 - HN CYS 53 4.06 18 0.36 0.49 ++ +++*++ ++++++++++ # peak 741 # SUP 3.61 Upper HN CYS 53 - HB2 LEU 79 4.19 17 0.53 1.25 ++ +++++* + ++++++++ # peak 755 # SUP 3.82 HN CYS 53 - HG2 ARG+ 78 # SUP 3.29 HN CYS 53 - QB ALA 55 # SUP 1.31 Upper HA PRO 43 - HN LEU 45 4.70 9 0.26 0.88 + ++* + ++++ # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.60 8 0.23 0.76 ++ + + *+++ # peak 799 # SUP 5.55 Upper HN GLY 49 - HB3 LEU 50 4.69 6 0.18 0.76 ++ + + * + # peak 865 # SUP 4.71 Upper HA TYR 59 - HN ASP- 62 5.04 17 0.63 1.17 ++ *+++ + ++++++++++ # peak 887 # SUP 3.34 Upper HN PHE 41 - HG3 ARG+ 78 4.32 9 0.30 0.97 ++ +++ ++* + # peak 934 # SUP 1.47 HN PHE 41 - HB3 GLU- 90 # SUP 0.10 Upper HN PHE 41 - HB3 LYS+ 77 4.43 17 0.46 0.83 ++++++ +* ++++++ +++ # peak 937 # SUP 1.39 HN PHE 41 - HB3 LYS+ 76 # SUP 0.47 Upper HN HIS 69 - HZ PHE 70 4.91 19 0.69 1.06 ++++++++*++++++++++ # peak 1234 # SUP 5.22 Upper HA LEU 54 - HG3 ARG+ 78 2.79 15 0.56 1.41 + +++++ ++++*++ ++ # peak 238 # SUP 3.87 Upper QD1 LEU 54 - HB3 LEU 66 3.22 7 0.29 1.24 + + + + *++ # peak 522 # SUP 6.68 Upper HG2 LYS+ 77 - HD2 LYS+ 77 2.66 7 0.17 0.39 * ++ + + ++ # peak 845 # SUP 1.79 HG2 LYS+ 77 - HB3 LEU 79 # SUP 1.46 Upper HB2 LEU 54 - HB3 LEU 66 2.86 17 0.64 1.06 ++ +*+++ ++++++++++ # peak 1109 # SUP 5.80 HB3 LEU 54 - HB3 LEU 66 # SUP 5.79 Upper HG LEU 54 - HB3 LEU 66 3.23 11 0.38 1.12 ++ + ++ +++++* # peak 1110 # SUP 5.50 Upper HB2 ARG+ 52 - HB2 LEU 79 3.13 15 0.66 1.46 ++ ++ ++ +++++ +*++ # peak 1201 # SUP 4.80 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 4.15 Upper HG LEU 45 - HB3 LEU 50 3.14 13 0.46 1.15 ++ +++ + +++ +*+ + # peak 1256 # SUP 4.64 Upper HA LEU 54 - HB3 LEU 66 3.67 19 0.79 1.52 +++++++++ +++++*++++ # peak 1346 # SUP 5.51 HB3 LEU 66 - HB THR 68 # SUP 3.07 Upper HA LEU 54 - HA LEU 79 3.63 10 0.29 0.76 + ++ + ++++ +* # peak 1405 # SUP 0.02 HA LEU 79 - HA LYS+ 80 # SUP 0.02 HA LEU 50 - HA LEU 79 # SUP 0.02 HA LEU 79 - HA GLN 81 # SUP 0.02 Upper HB3 LEU 66 - HB3 PHE 70 4.53 9 0.29 0.64 * ++ ++++ + + # peak 1507 # SUP 2.86 HB3 LYS+ 67 - HB3 PHE 70 # SUP 1.73 Upper HN HIS 69 - HA PHE 70 4.50 20 0.46 0.54 ++*+++++++++++++++++ # peak 1514 # SUP 5.84 Upper HA PHE 60 - HB ILE 61 4.69 20 0.82 1.19 ++++++++++*+++++++++ # peak 1577 # SUP 4.39 HA TYR 59 - HB ILE 61 # SUP 2.92 Upper HG12 ILE 61 - HA ASP- 62 4.77 7 0.30 0.96 * + ++ + + + # peak 1583 # SUP 4.25 Upper HB2 PHE 41 - QD2 LEU 50 4.51 10 0.37 0.92 + +++ ++ *+++ # peak 1611 # SUP 1.11 HB3 PHE 41 - QD2 LEU 50 # SUP 0.56 Upper HN ALA 55 - HB3 LEU 66 4.35 10 0.32 0.80 * ++ ++++ + ++ # peak 1638 # SUP 4.88 Upper HA LYS+ 76 - HB2 LEU 79 4.76 6 0.17 0.65 +* + + + + # peak 1657 # SUP 1.50 Upper HB3 LEU 66 - HG2 ARG+ 78 4.35 19 0.53 1.10 ++++++*++++++ ++++++ # peak 1721 # SUP 0.55 QB ALA 55 - HB3 LEU 66 # SUP 3.57 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.34 9 0.35 1.11 *++++ + + + + # peak 1730 # SUP 2.34 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.75 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.49 Upper HB3 LEU 66 - HG2 ARG+ 78 4.19 16 0.53 1.01 ++++++* ++++ +++ ++ # peak 1731 # SUP 0.55 HB3 LYS+ 77 - HG2 ARG+ 78 # SUP 3.43 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 0.75 Upper HB2 ARG+ 52 - HB3 TYR 59 4.82 10 0.31 0.74 +++ + +* + +++ # peak 1768 # SUP 2.44 HG LEU 50 - HB3 TYR 59 # SUP 2.27 HB3 ASP- 44 - HG LEU 50 # SUP 0.37 Upper HD2 ARG+ 58 - HB3 TYR 59 3.28 17 0.69 1.13 ++++ ++*+++ +++++++ # peak 1773 # SUP 5.74 HB3 TYR 59 - HB2 PHE 60 # SUP 6.98 HB2 CYS 53 - HB3 TYR 59 # SUP 1.91 Upper HN PHE 60 - HB3 ASN 65 3.77 10 0.35 0.92 ++ *+++ + + ++ # peak 1787 # SUP 2.91 Upper HB2 PHE 41 - HG2 LYS+ 77 5.16 7 0.22 0.53 + * ++ +++ # peak 1835 # SUP 2.39 HB3 PHE 41 - HG2 LYS+ 77 # SUP 1.94 Upper HB2 PHE 41 - HB3 ASP- 42 5.15 6 0.19 0.58 ++ * + ++ # peak 1836 # SUP 3.20 HB3 PHE 41 - HB3 ASP- 42 # SUP 4.04 HB3 PHE 41 - HB2 PRO 43 # SUP 0.66 HB2 PHE 41 - HB2 PRO 43 # SUP 0.34 Upper HA THR 64 - HB3 LYS+ 67 3.62 11 0.38 0.89 + ++ +++++ *++ # peak 1880 # SUP 2.29 HA THR 64 - HB3 LEU 66 # SUP 2.05 Upper HA THR 68 - HA HIS 69 4.06 20 0.53 0.56 ++++++++++++++++*+++ # peak 1891 # SUP 4.16 HA THR 68 - HB2 SER 72 # SUP 1.10 Upper HA THR 68 - HB3 HIS 69 5.48 19 0.43 0.86 ++ ++++++++++++++*++ # peak 1892 # SUP 4.20 Upper QD1 LEU 66 - HN HIS 69 4.00 19 0.55 1.01 ++ *++++++++++++++++ # peak 1910 # SUP 7.18 Upper HA SER 63 - HB3 LEU 66 3.78 17 0.69 1.19 ++* +++ + ++++++++++ # peak 1965 # SUP 4.65 HA SER 63 - HB3 LYS+ 67 # SUP 2.91 Upper HA LYS+ 67 - QE PHE 70 4.11 17 0.58 1.27 ++* +++++++++++++ + # peak 1979 # SUP 6.36 Upper QD2 LEU 45 - HA2 GLY 49 4.34 7 0.23 0.80 + + + +*++ # peak 1998 # SUP 1.71 Upper QD2 LEU 45 - QD TYR 59 5.17 6 0.15 0.54 * + + ++ + # peak 2008 # SUP 3.59 Upper HN ALA 55 - HB3 CYS 56 5.00 10 0.26 0.71 + + + ++ +++*+ # peak 2010 # SUP 4.10 Upper HB2 CYS 56 - HB3 ARG+ 58 4.31 6 0.19 0.57 +* + ++ + # peak 2019 # SUP 3.36 HB2 CYS 56 - HG3 ARG+ 58 # SUP 2.58 Upper QD1 LEU 50 - HB3 HIS 51 4.23 6 0.22 0.49 + + + ++ * # peak 2031 # SUP 4.26 HB3 HIS 51 - QD2 LEU 82 # SUP 0.92 HB3 HIS 51 - HG LEU 66 # SUP 0.58 Upper QD TYR 59 - HB2 PHE 60 3.62 12 0.37 0.88 +++ *+ ++++ ++ + # peak 88 # SUP 4.16 HD2 ARG+ 58 - QD TYR 59 # SUP 5.95 HB2 CYS 53 - QD TYR 59 # SUP 1.91 QD TYR 59 - HB3 ASP- 62 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 3.91 15 0.50 0.86 ++ + +++ ++*++++++ # peak 109 # SUP 7.03 QD PHE 60 - HB2 HIS 69 # SUP 1.29 Upper QD PHE 60 - HB3 LEU 66 5.11 9 0.25 0.99 + + *++ ++ + + # peak 110 # SUP 2.90 Upper HG LEU 66 - QD PHE 70 4.39 16 0.50 0.73 + + ++ +++ +++*+++++ # peak 139 # SUP 0.02 QD PHE 70 - QD2 LEU 82 # SUP 0.02 QD1 ILE 61 - QD PHE 70 # SUP 0.02 QD1 LEU 50 - QD PHE 70 # SUP 0.02 Upper QD1 LEU 66 - QD PHE 70 4.37 8 0.23 0.52 + + +++ + + * # peak 141 # SUP 3.69 Upper QE PHE 60 - HN LEU 66 4.26 10 0.33 0.84 + +++ + + ++*+ # peak 148 # SUP 3.29 Upper HA PHE 70 - HZ PHE 70 5.22 19 0.64 0.93 ++*++++++++++++++++ # peak 178 # SUP 4.65 HA LYS+ 67 - HZ PHE 70 # SUP 5.04 HA THR 68 - HZ PHE 70 # SUP 4.10 Upper HB3 TYR 59 - HZ PHE 60 5.33 11 0.37 1.06 +++ +++* +++ + # peak 188 # SUP 4.97 HZ PHE 60 - HB2 HIS 69 # SUP 0.75 Upper QE TYR 59 - HB2 LEU 79 4.42 11 0.39 0.68 ++ + ++ +*+ +++ # peak 224 # SUP 0.75 QE TYR 59 - HG2 ARG+ 78 # SUP 0.41 Angle PHI PHE 41 238.00 286.00 14 7.35 19.49 ++ +++ + +++++ + *+ Angle PSI PHE 41 114.00 136.00 7 3.36 7.46 ++ + * ++ + Angle PHI ASP- 42 231.00 279.00 8 3.71 10.21 +++ * + + + + Angle PSI ASP- 42 118.00 152.00 6 3.52 13.57 + ++ + *+ Angle PSI PRO 46 122.00 150.00 9 4.35 10.47 + +++ + + + *+ Angle PSI HIS 51 112.00 150.00 15 9.99 21.52 + +++ +++++++++*+ Angle PSI ARG+ 52 129.00 163.00 10 6.23 17.29 + ++ + + ++ + *+ Angle PHI CYS 53 265.00 307.00 14 9.22 20.14 ++ +++ + *+++ ++++ Angle PHI ALA 55 283.00 303.00 19 11.88 16.21 *++++++++++++++++++ Angle PSI ALA 55 318.00 342.00 12 7.99 21.18 + *+++ + + ++++ + Angle PHI ARG+ 58 210.00 254.00 14 8.28 17.31 + +++ + +++ +*++++ Angle PSI PHE 60 142.00 176.00 13 13.55 26.64 + + + +++ *+++++ + Angle PHI THR 64 280.00 300.00 15 7.93 15.04 ++ ++++ + *+++++ ++ Angle PSI THR 64 309.00 329.00 7 3.90 9.46 + * + ++ ++ Angle PSI LEU 66 307.00 327.00 12 5.71 13.35 + *+ + ++++ ++++ Angle PHI HIS 69 285.00 305.00 17 9.99 17.40 ++ ++*+++ ++++ +++++ Angle PHI PHE 70 266.00 302.00 19 11.10 17.71 ++*++ ++++++++++++++ Angle PSI PHE 70 329.00 5.00 12 6.96 16.29 + + ++ * ++++ ++ + Angle PSI ASP- 74 308.00 328.00 8 5.07 12.68 + + * + +++ + Angle PSI HIS 75 304.00 324.00 17 13.12 22.28 ++ +++++ +++*++++ ++ Angle PHI LYS+ 76 285.00 305.00 16 8.97 14.49 ++++++*+++++++ ++ Angle PSI LYS+ 76 310.00 330.00 13 10.65 32.14 ++ + ++++++*+++ Angle PHI LYS+ 77 285.00 305.00 12 11.44 24.43 ++ + ++++++* ++ Angle PHI LEU 79 285.00 305.00 8 4.29 17.57 + + ++ + * ++ Angle PSI LEU 79 310.00 330.00 14 8.69 17.42 ++ ++ + ++++++*+ + Angle PHI LYS+ 80 286.00 306.00 12 6.04 14.72 +*+++ ++ + ++ ++ 70 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.22 +/- 0.89 A (1.36..3.99 A) Average heavy atom RMSD to mean : 2.83 +/- 0.89 A (2.01..4.54 A)