Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.59 76 26.3 0.93 15 17.5 0.48 14 184.3 13.97 2 20.27 82 27.0 0.92 20 19.2 0.62 17 199.0 15.03 3 22.04 76 28.0 0.91 22 18.8 0.49 20 241.8 18.75 4 22.79 78 29.8 1.18 13 20.0 0.43 17 199.3 16.60 5 23.32 72 28.7 0.91 23 19.1 0.54 15 223.1 21.95 6 23.55 75 29.2 1.23 24 20.8 0.51 19 225.5 16.39 7 23.76 73 28.3 1.01 24 20.2 0.52 22 251.1 17.26 8 24.29 75 28.2 1.10 30 23.1 0.46 14 195.4 18.17 9 24.33 78 30.2 1.42 22 19.6 0.47 18 203.2 15.29 10 24.35 68 27.0 1.41 24 22.7 0.45 13 201.1 20.14 11 24.79 86 30.3 1.26 26 20.5 0.46 19 202.9 12.60 12 24.81 74 27.4 0.95 26 20.7 0.56 19 269.4 23.93 13 25.00 83 31.9 1.35 26 19.3 0.52 16 216.2 16.37 14 25.36 84 31.9 0.96 24 20.8 0.44 22 253.5 19.19 15 25.38 71 29.9 0.93 37 22.8 0.62 15 201.4 16.52 16 25.47 78 30.9 1.00 20 21.8 0.54 20 239.5 22.74 17 25.50 80 31.3 0.97 19 20.8 0.59 19 249.5 20.95 18 25.64 74 29.4 1.13 22 19.6 0.55 17 227.5 18.01 19 25.66 83 31.7 1.09 21 20.9 0.52 21 224.4 16.83 20 25.87 79 30.7 1.00 32 21.3 0.46 21 226.6 17.98 Ave 24.04 77 29.4 1.08 24 20.5 0.51 18 221.7 17.93 +/- 1.86 5 1.7 0.17 5 1.4 0.06 3 22.8 2.84 Min 18.59 68 26.3 0.91 13 17.5 0.43 13 184.3 12.60 Max 25.87 86 31.9 1.42 37 23.1 0.62 22 269.4 23.93 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 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 4.52 20 0.65 1.09 ++++++++++++++++++*+ # peak 325 # SUP 5.67 HG3 PRO 46 - HN PHE 60 # SUP 1.08 Upper HG3 ARG+ 71 - HN LYS+ 73 4.69 16 0.26 0.58 ++ ++++++ ++*++ +++ # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.13 Upper QD2 LEU 54 - HN ALA 57 4.89 19 0.68 1.00 + +*++++++++++++++++ # peak 476 # SUP 0.99 Upper HN HIS 69 - HB3 PHE 70 4.88 10 0.13 0.49 ++ + ++ + *+ ++ # peak 491 # SUP 5.79 Upper HN HIS 75 - HB3 LYS+ 76 3.77 15 0.28 0.65 + ++++++ * +++++++ # peak 519 # SUP 4.75 HB3 LYS+ 67 - HN HIS 75 # SUP 1.47 HN HIS 75 - HB3 LYS+ 77 # SUP 1.70 Upper HG3 LYS+ 67 - HN HIS 75 5.09 6 0.12 0.89 + + + + +* # peak 530 # SUP 1.11 HN HIS 75 - HG2 ARG+ 78 # SUP 0.30 Upper HB3 ASN 65 - HN LYS+ 67 5.05 8 0.11 0.32 + + ++*++ + # peak 569 # SUP 3.34 HB2 PHE 60 - HN LYS+ 67 # SUP 1.82 Upper HG3 ARG+ 78 - HN LEU 79 4.36 20 0.44 0.70 +*++++++++++++++++++ # peak 582 # SUP 5.58 Upper HN LEU 79 - HG LEU 79 3.90 11 0.18 0.43 ++++ + + + *++ + # peak 585 # SUP 7.83 Upper HN LEU 79 - HG3 LYS+ 80 4.00 7 0.07 0.33 + + + + * + + # peak 588 # SUP 5.87 HN LEU 79 - HG2 LYS+ 80 # SUP 6.27 HN LEU 79 - HD2 LYS+ 80 # SUP 5.35 HG2 LYS+ 76 - HN LEU 79 # SUP 1.58 Upper HN LEU 50 - HG LEU 50 3.96 7 0.09 0.38 + + + ++ + * # peak 592 # SUP 7.62 Upper HN LEU 50 - HB3 ARG+ 52 5.17 15 0.31 0.72 *++ + ++ + ++++++++ # peak 602 # SUP 0.57 Upper HN GLY 48 - HN LEU 50 5.31 9 0.14 0.57 ++ *+++ + + + # peak 603 # SUP 2.31 HN ASP- 42 - HN LEU 50 # SUP 0.75 Upper HN LEU 50 - HE ARG+ 52 5.34 15 0.22 0.55 + +++++ +* ++ +++++ # peak 604 # SUP 0.57 Upper HB2 SER 72 - HN LYS+ 76 5.50 7 0.10 0.46 ++ + + + * + # peak 619 # SUP 3.00 Upper HG3 ARG+ 71 - HN SER 72 4.35 18 0.27 0.49 ++++++++++++ *+++++ # peak 626 # SUP 4.73 HB3 LEU 66 - HN SER 72 # SUP 1.89 Upper HN ARG+ 58 - HG3 ARG+ 58 4.09 8 0.15 0.55 ++ + ++ * ++ # peak 651 # SUP 5.71 Upper HN GLY 48 - HA1 GLY 49 4.52 18 0.28 0.62 +++++*+++++ ++++ +++ # peak 694 # SUP 2.94 Upper HN ARG+ 52 - HN CYS 53 4.21 20 0.27 0.31 +++++++++++*++++++++ # peak 741 # SUP 3.62 Upper HN CYS 53 - HG2 ARG+ 78 4.35 16 0.28 0.48 +++++++ ++++++*+ + # peak 755 # SUP 3.76 HN CYS 53 - HB2 LEU 79 # SUP 3.26 HN CYS 53 - QB ALA 55 # SUP 1.31 Upper HN CYS 53 - QE PHE 60 4.52 11 0.14 0.45 + + +++*++++ + # peak 758 # SUP 2.49 Upper HN CYS 53 - QD PHE 60 4.68 10 0.11 0.35 + + ++*+++ + + # peak 763 # SUP 0.75 Upper HN ARG+ 78 - HG3 ARG+ 78 3.93 6 0.05 0.29 + * ++ + + # peak 767 # SUP 5.89 Upper HA PRO 43 - HN LEU 45 4.88 16 0.26 0.53 ++ +++* +++ +++++++ # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.77 12 0.22 0.59 ++++ + ++* + ++ + # peak 799 # SUP 5.52 Upper HN ALA 55 - HN ALA 57 4.94 8 0.14 0.44 + + ++* + + + # peak 801 # SUP 3.97 Upper HN ASP- 44 - HG LEU 45 4.96 12 0.17 0.51 +++++ + +++++ * # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 0.75 Upper HB3 LYS+ 67 - HN THR 68 3.91 6 0.05 0.18 + + + + * + # peak 848 # SUP 6.47 HB3 LEU 66 - HN THR 68 # SUP 4.24 Upper HA PRO 46 - HN GLY 49 5.29 11 0.15 0.45 ++ + *++ ++++ + # peak 871 # SUP 2.07 Upper HA TYR 59 - HN ASP- 62 5.23 20 0.44 0.56 +++++++++++++++++++* # peak 887 # SUP 3.35 Upper HA GLU- 40 - HN PHE 41 3.31 10 0.15 0.33 + ++ +++ ++ *+ # peak 931 # SUP 3.22 Upper HN PHE 41 - HG3 ARG+ 78 4.48 20 0.35 0.82 +++++++++++*++++++++ # peak 934 # SUP 1.67 Upper HN PHE 41 - HB3 LYS+ 77 4.60 17 0.27 0.54 ++++ ++++*++++ ++++ # peak 937 # SUP 1.48 HN PHE 41 - HB3 LYS+ 76 # SUP 0.47 Upper HN HIS 69 - HZ PHE 70 5.09 20 0.58 0.87 ++++++*+++++++++++++ # peak 1234 # SUP 4.76 Upper HN ASN 65 - HB3 LYS+ 67 5.50 7 0.10 0.29 + *+ + + + + # peak 1512 # SUP 1.94 HN ASN 65 - HB3 LEU 66 # SUP 5.28 Upper HA LEU 54 - HG3 ARG+ 78 2.97 18 0.69 1.42 + ++++++*++ ++++++++ # peak 238 # SUP 3.97 Upper HA GLU- 40 - HD3 LYS+ 77 3.31 18 0.21 0.52 +++++++ ++++ +*+++++ # peak 288 # SUP 0.93 Upper QD1 LEU 54 - HB3 LEU 66 3.42 10 0.35 0.88 +* ++ + + + + + + # peak 522 # SUP 6.39 Upper HA GLU- 40 - HD3 LYS+ 80 4.23 9 0.12 0.49 + ++*+ +++ + # peak 727 # SUP 1.85 Upper HG2 LYS+ 77 - HD2 LYS+ 77 2.83 14 0.13 0.21 ++++++ + +++*+++ # peak 845 # SUP 1.76 Upper HD2 PRO 46 - HB2 ARG+ 52 4.39 14 0.21 0.52 +++*++ + +++ + +++ # peak 956 # SUP 0.64 HD2 PRO 46 - HG LEU 50 # SUP 1.17 Upper HG LEU 54 - HB3 LEU 66 3.42 12 0.28 0.73 ++ + ++++ + ++* + # peak 1110 # SUP 5.17 Upper HB2 LEU 54 - HB3 LEU 66 3.21 20 0.58 0.93 ++++++++++++++++*+++ # peak 1112 # SUP 5.56 HB3 LEU 54 - HB3 LEU 66 # SUP 5.63 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.33 18 0.47 1.18 +++*+++++++++++ + ++ # peak 1201 # SUP 3.41 HB2 ARG+ 52 - HB2 LEU 79 # SUP 3.48 Upper HG LEU 45 - HB3 LEU 50 3.34 19 0.44 1.02 ++++++++++*++ ++++++ # peak 1256 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 3.90 20 0.82 1.13 +++++++++++++++++*++ # peak 1346 # SUP 5.22 HB3 LEU 66 - HB THR 68 # SUP 2.80 HA ALA 55 - HB3 LEU 66 # SUP 3.17 Upper HA SER 72 - HB3 SER 72 2.51 8 0.09 0.23 ++ + + * + ++ # peak 1431 # SUP 1.31 HA ARG+ 71 - HA SER 72 # SUP 2.92 Upper HN HIS 69 - HA PHE 70 4.78 20 0.22 0.27 ++++++++++++*+++++++ # peak 1514 # SUP 5.26 Upper HA PHE 60 - HB ILE 61 4.98 20 0.77 0.89 ++++++*+++++++++++++ # peak 1577 # SUP 4.35 HA TYR 59 - HB ILE 61 # SUP 2.91 Upper HG12 ILE 61 - HA ASN 65 5.14 15 0.18 0.38 ++*++++++++ + +++ # peak 1584 # SUP 1.31 Upper HB2 PHE 41 - QD2 LEU 50 4.79 16 0.37 0.80 +++++++*+ + ++++++ # peak 1611 # SUP 1.09 HB3 PHE 41 - QD2 LEU 50 # SUP 0.55 Upper HN GLU- 40 - HB2 PHE 41 4.64 7 0.10 0.32 + + *+++ + # peak 1618 # SUP 2.33 HN GLU- 40 - HB3 PHE 41 # SUP 1.59 Upper HN ALA 55 - HB3 LEU 66 4.62 15 0.27 0.65 +++++ + + *+++++++ # peak 1638 # SUP 4.78 Upper QB ALA 55 - HB3 LEU 66 4.61 18 0.25 0.43 +++ ++++++ +*+++++++ # peak 1721 # SUP 3.28 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.64 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.61 7 0.15 0.69 + *+ + + ++ # peak 1730 # SUP 2.33 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.74 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.45 19 0.49 0.85 ++++++++++++++++++* # peak 1731 # SUP 3.57 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.64 Upper HB2 ARG+ 52 - HB3 TYR 59 5.12 8 0.14 0.76 + ++ + + + + * # peak 1768 # SUP 1.77 HG LEU 50 - HB3 TYR 59 # SUP 0.53 Upper HD2 ARG+ 58 - HB3 TYR 59 3.49 18 0.49 0.88 +++++ ++*++ ++++++++ # peak 1773 # SUP 5.63 HB3 TYR 59 - HB2 PHE 60 # SUP 5.56 HB2 CYS 53 - HB3 TYR 59 # SUP 1.89 Upper HN PHE 60 - HB3 ASN 65 4.00 19 0.35 0.63 +++ +++++++++++++*++ # peak 1787 # SUP 1.50 Upper HN ASP- 62 - HB2 ASN 65 4.85 6 0.06 0.26 * + + +++ # peak 1792 # SUP 0.75 Upper HB2 PHE 41 - HG2 LYS+ 77 5.48 11 0.12 0.32 + + +++ ++ +* ++ # peak 1835 # SUP 2.38 HB3 PHE 41 - HG2 LYS+ 77 # SUP 1.96 Upper HA THR 64 - HB3 LYS+ 67 3.84 14 0.35 0.71 + ++++ + + +*+ ++++ # peak 1880 # SUP 2.33 HA THR 64 - HB3 LEU 66 # SUP 1.96 Upper HA THR 68 - HB2 ARG+ 71 5.27 9 0.09 0.38 ++ + + + * + ++ # peak 1887 # SUP 1.94 Upper HA THR 68 - HA HIS 69 4.31 20 0.32 0.36 ++++++*+++++++++++++ # peak 1891 # SUP 3.48 Upper HA THR 68 - HB3 HIS 69 5.50 12 0.14 0.45 ++*+ +++ + + + ++ # peak 1892 # SUP 0.02 HB2 PHE 60 - HA THR 68 # SUP 0.02 HA THR 68 - HB3 HIS 75 # SUP 0.02 HB3 ASP- 62 - HA THR 68 # SUP 0.02 Upper QD1 LEU 66 - HN HIS 69 4.25 16 0.27 0.82 + +++*+++++ ++++++ # peak 1910 # SUP 7.10 Upper HA SER 63 - HB3 LEU 66 4.02 19 0.55 0.97 +++*+++++++++++++++ # peak 1965 # SUP 4.65 HA SER 63 - HB3 LYS+ 67 # SUP 2.89 Upper HA LYS+ 67 - QE PHE 70 4.37 20 0.47 0.84 +++*++++++++++++++++ # peak 1979 # SUP 5.35 Upper QD2 LEU 45 - HA2 GLY 49 4.61 9 0.16 0.74 ++* + + ++++ # peak 1998 # SUP 1.71 Upper QD2 LEU 45 - QD TYR 59 5.49 8 0.15 0.63 + ++*+ ++ + # peak 2008 # SUP 3.73 Upper HN ALA 55 - HB3 CYS 56 5.31 16 0.22 0.47 + ++ ++++*+++ +++ ++ # peak 2010 # SUP 4.10 Upper HB2 CYS 56 - HB2 ARG+ 58 5.25 8 0.08 0.36 + ++ ++ *+ + # peak 2020 # SUP 3.37 Upper QD1 LEU 50 - HB2 HIS 51 4.61 7 0.06 0.26 +++ +* ++ # peak 2030 # SUP 3.63 HB2 HIS 51 - QD2 LEU 82 # SUP 1.08 HB2 HIS 51 - HG LEU 66 # SUP 0.85 Upper HA1 GLY 49 - QD TYR 59 4.42 8 0.15 0.67 + ++ *+ + ++ # peak 85 # SUP 2.15 Upper HA2 GLY 49 - QD TYR 59 3.92 6 0.08 0.33 + + ++ *+ # peak 86 # SUP 2.15 Upper HD2 ARG+ 58 - QD TYR 59 3.50 16 0.39 0.95 +++ ++ ++ ++*++ ++++ # peak 88 # SUP 6.01 QD TYR 59 - HB2 PHE 60 # SUP 4.07 HB2 CYS 53 - QD TYR 59 # SUP 1.99 Upper QD TYR 59 - HB2 LEU 79 4.24 20 0.76 1.01 +++++++++*++++++++++ # peak 91 # SUP 1.48 QD TYR 59 - HG2 ARG+ 78 # SUP 1.18 Upper QD1 LEU 45 - QD TYR 59 4.40 12 0.25 1.00 ++ +++ + + +* +++ # peak 93 # SUP 3.72 QD TYR 59 - QD1 LEU 79 # SUP 2.20 Upper HB2 LEU 45 - QD TYR 59 4.69 9 0.11 0.37 +*++ + + ++ + # peak 94 # SUP 2.08 Upper HB3 TYR 59 - QD PHE 60 3.78 17 0.32 0.67 + +++++ ++++++++++* # peak 109 # SUP 5.50 QD PHE 60 - HB2 HIS 69 # SUP 1.37 Upper QD PHE 60 - HB3 LEU 66 4.95 8 0.19 0.64 + +++ + +*+ # peak 110 # SUP 2.92 Upper HG LEU 66 - QD PHE 70 4.26 20 0.46 0.97 ++++++++++++++++*+++ # peak 139 # SUP 2.54 Upper QD1 LEU 66 - QD PHE 70 4.24 12 0.20 0.82 +++ +*++ ++ ++ + # peak 141 # SUP 4.66 Upper QE PHE 60 - HN LEU 66 4.13 20 0.42 0.58 +++++++*++++++++++++ # peak 148 # SUP 3.32 Upper QE PHE 60 - HG LEU 66 4.29 13 0.20 0.48 + + ++++++++ +*+ # peak 157 # SUP 3.06 QE PHE 60 - QD1 ILE 61 # SUP 3.75 Upper HN LEU 66 - QE PHE 70 4.05 18 0.27 0.50 +++ ++++++++ +++*+++ # peak 166 # SUP 3.56 Upper HA LYS+ 67 - HZ PHE 70 5.06 20 0.60 0.81 ++++++++++++*+++++++ # peak 178 # SUP 0.02 HA PHE 70 - HZ PHE 70 # SUP 0.02 HA SER 63 - HZ PHE 70 # SUP 0.02 HB3 SER 63 - HZ PHE 70 # SUP 0.02 HA THR 68 - HZ PHE 70 # SUP 0.02 Upper HZ PHE 60 - HB2 HIS 69 5.16 10 0.11 0.43 +++ * ++++++ # peak 188 # SUP 1.05 HB3 TYR 59 - HZ PHE 60 # SUP 4.30 Upper HA2 GLY 49 - QE TYR 59 4.32 7 0.20 0.78 + +++ + *+ # peak 220 # SUP 3.65 Upper QE TYR 59 - HB2 LEU 79 4.28 19 0.38 0.72 +++++++++++++ +++++* # peak 224 # SUP 2.00 QE TYR 59 - HG2 ARG+ 78 # SUP 1.39 Upper QD1 LEU 50 - QE TYR 59 4.70 18 0.34 0.62 +++++ ++++++ ++++*++ # peak 227 # SUP 2.24 QE TYR 59 - HG LEU 66 # SUP 0.40 Angle PHI PHE 41 238.00 286.00 14 8.41 17.98 + + +++++++ + ++ +* Angle PSI ASP- 42 118.00 152.00 6 3.11 9.17 + *+ ++ + Angle PSI PRO 46 122.00 150.00 8 4.57 8.83 + + +++ ++ * Angle PSI HIS 51 112.00 150.00 16 11.24 21.95 ++++*+++ + ++++++ + Angle PSI ARG+ 52 129.00 163.00 10 4.32 9.62 * + + +++++ ++ Angle PHI CYS 53 265.00 307.00 13 6.69 16.39 ++ +* ++ +++++ ++ Angle PHI LEU 54 289.00 309.00 6 3.07 11.41 + ++ +* + Angle PHI ALA 55 283.00 303.00 18 9.84 15.36 +++* ++ ++++++++++++ Angle PSI ALA 55 318.00 342.00 12 6.07 10.88 ++ *+ ++++ +++ + Angle PHI ARG+ 58 210.00 254.00 13 6.94 13.89 ++ +++ ++++ +*+ + Angle PHI TYR 59 206.00 254.00 9 4.81 13.88 +++ + + +++* Angle PSI PHE 60 142.00 176.00 20 12.70 16.87 ++++++++++++++++*+++ Angle PHI THR 64 280.00 300.00 11 5.38 10.63 ++ ++ + ++ * + + + Angle PSI LEU 66 307.00 327.00 11 5.66 12.80 ++ + *++ +++ ++ Angle PSI LYS+ 67 317.00 337.00 9 4.78 14.99 ++ ++ + + *+ + Angle PHI THR 68 284.00 304.00 9 5.00 16.37 +++ + + * + ++ Angle PHI HIS 69 285.00 305.00 14 7.17 13.66 + +++ ++++* + ++++ Angle PHI PHE 70 266.00 302.00 13 7.38 14.55 ++++++ + + ++++ * Angle PSI PHE 70 329.00 5.00 7 4.44 11.51 + + +++ *+ Angle PSI HIS 75 304.00 324.00 19 12.29 23.93 +++++++++++* +++++++ Angle PHI LYS+ 76 285.00 305.00 13 7.48 13.85 ++ +++++++ ++ +* Angle PSI LYS+ 76 310.00 330.00 19 12.22 20.28 ++++++++++++ ++*++++ Angle PHI LYS+ 77 285.00 305.00 18 15.26 22.74 ++++++++++++ ++*+++ Angle PHI LEU 79 285.00 305.00 6 3.40 11.01 + ++ + + * Angle PSI LEU 79 310.00 330.00 9 4.02 8.57 + + + *++ + + + Angle PHI LYS+ 80 286.00 306.00 14 6.45 10.25 + +++ +++ ++++ +* + 91 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.83 +/- 0.23 A (0.51..1.33 A) Average heavy atom RMSD to mean : 1.46 +/- 0.33 A (1.14..2.33 A)