Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.33 76 25.8 0.97 13 16.5 0.44 16 172.6 13.54 2 19.52 72 24.8 1.14 17 17.4 0.37 17 199.3 19.07 3 19.53 73 25.4 1.03 16 16.5 0.42 19 235.1 15.12 4 19.61 71 24.7 0.79 15 18.5 0.37 18 241.7 22.41 5 19.40 75 25.7 0.85 16 17.5 0.65 16 194.6 17.23 6 20.80 76 25.6 0.96 23 21.4 0.52 17 202.9 16.93 7 21.30 75 29.9 1.07 19 17.0 0.59 15 171.3 12.11 8 21.89 70 26.6 1.16 27 20.7 0.48 16 200.8 16.35 9 22.02 73 27.6 0.89 24 18.9 0.57 20 235.2 22.50 10 22.70 68 25.5 1.22 33 22.3 0.42 17 232.9 16.25 11 23.32 82 30.6 1.07 21 19.7 0.46 19 206.0 18.29 12 23.95 70 27.6 1.01 25 19.0 0.44 21 262.8 19.97 13 24.04 75 26.0 1.18 27 21.0 0.58 21 262.7 28.78 14 24.21 77 29.0 1.12 25 19.6 0.47 19 226.3 16.28 15 24.54 82 29.9 0.94 27 20.8 0.47 19 227.8 19.83 16 24.65 77 27.9 1.07 28 20.0 0.49 19 261.5 24.10 17 24.90 73 26.5 0.81 27 23.6 0.51 22 255.6 24.58 18 25.53 78 29.4 1.11 33 20.2 0.43 19 222.6 26.97 19 25.88 73 28.6 0.96 32 22.2 0.61 20 228.9 15.55 20 25.89 78 29.2 0.95 30 21.6 0.42 16 222.2 26.28 Ave 22.55 75 27.3 1.01 24 19.7 0.48 18 223.1 19.61 +/- 2.47 4 1.8 0.12 6 2.0 0.08 2 26.7 4.59 Min 17.33 68 24.7 0.79 13 16.5 0.37 15 171.3 12.11 Max 25.89 82 30.6 1.22 33 23.6 0.65 22 262.8 28.78 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 QG2 THR 68 - HN PHE 70 4.17 8 0.14 0.59 + *+ + + + ++ # peak 242 # SUP 2.78 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 60 - HN ASN 65 5.50 9 0.18 1.01 + + *++ ++++ # peak 324 # SUP 3.11 Upper HN ASN 65 - QG2 THR 68 4.32 10 0.31 0.81 ++++ + + +*+ + # peak 421 # SUP 2.51 Upper HB2 PHE 41 - HN HIS 51 5.47 6 0.09 0.41 + + + + * + # peak 441 # SUP 3.13 HB3 PHE 41 - HN HIS 51 # SUP 1.55 Upper HB THR 68 - HN HIS 69 3.94 7 0.09 0.32 ++ *+ +++ # peak 486 # SUP 4.53 Upper HN HIS 69 - HB3 PHE 70 4.88 6 0.08 0.35 + + +* ++ # peak 491 # SUP 5.91 Upper HN LEU 66 - HN HIS 69 5.18 11 0.18 0.55 ++++ +*+++++ # peak 493 # SUP 5.71 Upper QD1 LEU 66 - HN HIS 69 5.23 13 0.22 0.68 + ++ ++ ++ +++*++ # peak 494 # SUP 5.71 Upper HB3 LYS+ 67 - HN HIS 75 3.77 11 0.14 0.51 ++++ +*++ + + + # peak 519 # SUP 4.06 HN HIS 75 - HB3 LYS+ 76 # SUP 4.99 HN HIS 75 - HB3 LYS+ 77 # SUP 2.69 HB3 LEU 66 - HN HIS 75 # SUP 1.60 Upper HB2 SER 72 - HN HIS 75 5.00 6 0.10 0.43 + *+ + + + # peak 526 # SUP 2.71 Upper HG3 LYS+ 67 - HN HIS 75 5.09 7 0.12 0.51 + ++ + *++ # peak 530 # SUP 1.77 HN HIS 75 - HG2 LYS+ 77 # SUP 1.53 Upper HN LYS+ 67 - HA HIS 75 5.10 7 0.16 0.65 + ++ * + + + # peak 574 # SUP 0.02 HA ASP- 62 - HN LYS+ 67 # SUP 0.02 Upper HG3 ARG+ 78 - HN LEU 79 4.36 15 0.28 0.73 + +++++++ + +++++* # peak 582 # SUP 5.62 Upper HN LEU 50 - HB3 ARG+ 52 5.17 10 0.26 0.93 ++ ++++ + * + + # peak 602 # SUP 0.57 Upper HN LEU 50 - HE ARG+ 52 5.34 9 0.16 0.53 + +++ ++++ * # peak 604 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.14 8 0.12 0.50 + + + + * + ++ # peak 616 # SUP 2.32 Upper HB2 SER 72 - HN LYS+ 76 5.50 13 0.18 0.74 + ++++* +++++ ++ # peak 619 # SUP 2.84 Upper HN HIS 69 - HN SER 72 5.50 10 0.19 0.69 + ++ ++ + + +*+ # peak 632 # SUP 1.39 Upper HN SER 72 - HA HIS 75 5.33 18 0.36 0.79 ++ ++++++++ ++++++*+ # peak 634 # SUP 2.21 Upper HN ARG+ 58 - HG3 ARG+ 58 4.09 8 0.13 0.50 ++ +++ * + + # peak 651 # SUP 4.60 Upper HN GLY 48 - HA1 GLY 49 4.52 17 0.24 0.72 +++++*++++++ + ++++ # peak 694 # SUP 2.87 Upper HN LEU 66 - HA LYS+ 67 4.20 11 0.14 0.50 ++ ++++*+++ + # peak 716 # SUP 8.46 HB3 SER 63 - HN LEU 66 # SUP 1.23 HN LEU 66 - HA THR 68 # SUP 2.12 Upper HN LEU 66 - HG2 LYS+ 67 5.11 9 0.16 0.69 + + +* ++++ + # peak 725 # SUP 5.77 Upper HN ARG+ 52 - HG LEU 66 4.27 9 0.19 0.70 + *+++++ + + # peak 737 # SUP 1.90 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.21 20 0.26 0.36 +++++++*++++++++++++ # peak 741 # SUP 3.62 Upper HB3 PHE 41 - HN ARG+ 52 5.11 9 0.16 0.66 + + +++* + ++ # peak 745 # SUP 1.68 HN ARG+ 52 - HB2 PHE 60 # SUP 1.51 HB2 PHE 41 - HN ARG+ 52 # SUP 0.66 Upper HN ARG+ 52 - HA TYR 59 4.87 6 0.14 0.89 + + * + + + # peak 746 # SUP 1.18 Upper HN CYS 53 - HG2 ARG+ 78 4.35 19 0.65 1.12 ++++++ ++++++*++++++ # peak 755 # SUP 2.24 HN CYS 53 - QB ALA 55 # SUP 1.41 Upper HN LEU 45 - HG LEU 45 4.36 6 0.05 0.35 + * + +++ # peak 785 # SUP 6.73 Upper HA PRO 43 - HN LEU 45 4.88 13 0.20 0.57 +* +++ + + +++++ + # peak 789 # SUP 1.88 Upper HB3 ASP- 42 - HN LEU 45 5.26 8 0.15 0.48 ++ + ++ * ++ # peak 791 # SUP 5.13 Upper HN ALA 55 - HN ALA 57 4.94 13 0.23 0.92 ++++++ + + +*+ ++ # peak 801 # SUP 2.31 Upper HN ASP- 44 - HG LEU 45 4.96 7 0.09 0.42 + + +++ * + # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 0.99 Upper HB3 LYS+ 67 - HN THR 68 3.90 10 0.12 0.33 + +++ * +++++ # peak 848 # SUP 6.39 HB3 LEU 66 - HN THR 68 # SUP 4.24 Upper HN GLY 49 - HB3 LEU 50 4.87 8 0.18 0.71 ++++ + + *+ # peak 865 # SUP 4.49 Upper HA PRO 46 - HN GLY 49 5.29 9 0.11 0.44 + ++ ++ +* + + # peak 871 # SUP 2.20 Upper HN GLY 49 - HG LEU 50 5.15 6 0.09 0.43 ++* ++ + # peak 872 # SUP 5.14 Upper HA TYR 59 - HN ASP- 62 5.23 20 0.53 0.79 +++++++++*++++++++++ # peak 887 # SUP 2.18 Upper HA VAL 84 - HN GLU- 85 3.42 13 0.12 0.21 + *+ + +++++++ ++ # peak 899 # SUP 3.00 Upper HN PHE 41 - HB3 LYS+ 77 4.60 20 0.35 0.99 +++++++++++++*++++++ # peak 937 # SUP 1.86 Upper HD21 ASN 65 - QG2 THR 68 5.50 6 0.08 0.58 + * + ++ + # peak 1049 # SUP 1.61 Upper HN HIS 69 - HZ PHE 70 5.09 20 0.39 0.67 ++++++++++++++++++*+ # peak 1234 # SUP 4.49 Upper HB3 LEU 45 - HN GLY 48 5.45 7 0.14 0.66 * + + +++ + # peak 1478 # SUP 4.05 HN GLY 48 - HB3 LEU 50 # SUP 2.07 Upper HA LYS+ 73 - HD3 LYS+ 73 4.09 13 0.18 0.50 +*+ ++ + + +++ ++ + # peak 188 # SUP 4.56 Upper HA LYS+ 80 - HD3 LYS+ 80 4.30 9 0.12 0.28 + + * + + + ++ + # peak 218 # SUP 4.92 Upper HA LEU 50 - QD2 LEU 50 3.36 6 0.15 0.70 ++ ++ *+ # peak 319 # SUP 5.98 Upper HA ARG+ 52 - HD3 ARG+ 52 4.86 6 0.07 0.31 + ++* + + # peak 332 # SUP 3.83 HA ARG+ 52 - HB2 PHE 60 # SUP 1.58 Upper HD3 ARG+ 71 - HD3 LYS+ 73 2.96 12 0.17 0.73 + +* ++ + +++ +++ # peak 476 # SUP 0.75 Upper QD1 LEU 54 - HB3 LEU 66 3.40 13 0.17 0.49 + + ++++* + + ++++ # peak 522 # SUP 6.64 Upper QD2 LEU 54 - HB3 LEU 66 3.57 16 0.40 0.81 ++++++ +++*+ ++ +++ # peak 523 # SUP 5.47 Upper HB2 PHE 60 - HB3 ASN 65 2.40 8 0.10 0.37 * ++ +++ ++ # peak 553 # SUP 6.23 Upper HA LYS+ 80 - HD3 LYS+ 80 3.98 13 0.17 0.39 ++++*++ + ++ ++ + # peak 729 # SUP 4.92 HD3 LYS+ 80 - HA GLN 81 # SUP 2.56 HD3 LYS+ 67 - HA HIS 75 # SUP 1.33 Upper HG LEU 45 - HD2 ARG+ 52 5.08 11 0.19 0.63 + ++ ++ *++ +++ # peak 822 # SUP 0.40 HG LEU 45 - HB2 TYR 59 # SUP 1.37 Upper HB2 LEU 54 - HB3 LEU 66 3.02 16 0.32 0.87 + + ++ ++++ +++++++* # peak 1109 # SUP 6.03 HB3 LEU 54 - HB3 LEU 66 # SUP 5.81 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.30 19 0.60 0.97 *++++++++++++++ ++++ # peak 1201 # SUP 2.17 Upper HG LEU 45 - HB3 LEU 50 3.31 17 0.51 1.14 +*++++ + +++++ +++++ # peak 1256 # SUP 5.62 Upper HG LEU 45 - QD2 LEU 50 3.93 13 0.25 0.70 +++ ++* ++++ ++ + # peak 1260 # SUP 3.75 Upper HG LEU 45 - HG LEU 50 3.36 6 0.16 0.82 + ++ ++ * # peak 1272 # SUP 4.54 Upper HG LEU 45 - QD1 LEU 50 4.22 10 0.23 0.96 +++ ++ ++ + *+ # peak 1341 # SUP 4.64 Upper HA LEU 54 - HB3 LEU 66 3.87 20 0.61 0.95 +++++++++++++++++++* # peak 1346 # SUP 5.38 HA ALA 55 - HB3 LEU 66 # SUP 3.37 HB3 LEU 66 - HB THR 68 # SUP 2.96 Upper HA LEU 79 - HA LYS+ 80 3.83 20 0.75 0.83 ++++++++*+++++++++++ # peak 1405 # SUP 0.02 HA LEU 79 - HA GLN 81 # SUP 0.02 HA LEU 50 - HA LEU 79 # SUP 0.02 Upper HA SER 72 - HB3 SER 72 2.49 14 0.20 0.46 +* ++ +++ ++ +++++ # peak 1431 # SUP 1.48 HA ARG+ 71 - HA SER 72 # SUP 2.54 Upper HN HIS 69 - HA PHE 70 4.75 20 0.21 0.31 +++++++++++++++++*++ # peak 1514 # SUP 5.49 Upper HA PHE 60 - HB ILE 61 4.95 20 0.60 0.89 +++++++++++++++++*++ # peak 1577 # SUP 3.39 HA TYR 59 - HB ILE 61 # SUP 1.90 Upper HG12 ILE 61 - HA ASP- 62 5.03 7 0.10 0.54 * + + + + ++ # peak 1583 # SUP 4.46 Upper HG12 ILE 61 - HA ASN 65 5.11 9 0.12 0.38 + ++ + +* ++ + # peak 1584 # SUP 1.30 Upper HN ILE 61 - HG13 ILE 61 4.24 9 0.10 0.26 + * ++ + ++ + + # peak 1590 # SUP 8.04 Upper HB3 PHE 41 - QD1 LEU 50 4.66 7 0.07 0.37 + + + + ++ * # peak 1610 # SUP 2.04 HB2 PHE 41 - QD1 LEU 50 # SUP 1.07 Upper HB3 LEU 66 - HA LYS+ 67 4.30 17 0.38 0.68 ++++++ +++ ++*++ +++ # peak 1644 # SUP 8.07 Upper HB2 LEU 66 - HA LYS+ 67 4.61 9 0.29 0.84 + + ++*+ +++ # peak 1646 # SUP 7.52 HB3 SER 63 - HB2 LEU 66 # SUP 0.85 Upper QD1 LEU 66 - HA LYS+ 67 4.79 10 0.21 0.67 ++++ + ++++* # peak 1648 # SUP 7.01 HB3 SER 63 - QD1 LEU 66 # SUP 0.60 QD1 LEU 66 - HA PHE 70 # SUP 1.58 Upper HN GLY 49 - QD1 LEU 50 4.60 9 0.13 0.57 ++ + + + + *+ + # peak 1686 # SUP 4.49 Upper HB2 ASP- 42 - HB3 LEU 45 5.09 7 0.08 0.45 +++ + + +* # peak 1704 # SUP 5.56 Upper HB3 ASP- 42 - HB2 LEU 45 5.20 14 0.17 0.49 +++ ++*++ + + + +++ # peak 1705 # SUP 4.74 Upper HA PHE 41 - HB2 ASP- 42 5.41 7 0.07 0.17 +++ * + + + # peak 1712 # SUP 3.51 Upper QB ALA 55 - HB3 LEU 66 4.58 13 0.29 0.98 +++++ ++ ++* ++ + # peak 1721 # SUP 3.99 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.42 19 0.37 0.68 +++++ ++++*+++++++++ # peak 1731 # SUP 3.56 Upper HB2 ARG+ 52 - HB2 TYR 59 5.18 7 0.16 0.91 +++ + +* + # peak 1767 # SUP 3.17 HG LEU 50 - HB2 TYR 59 # SUP 0.91 Upper HB2 ARG+ 52 - HB3 TYR 59 5.08 11 0.19 0.64 ++ ++ + +*+ + + + # peak 1768 # SUP 1.76 HG LEU 50 - HB3 TYR 59 # SUP 0.46 Upper HB3 PRO 46 - HB3 TYR 59 5.12 8 0.09 0.40 ++ + * + ++ + # peak 1770 # SUP 2.75 Upper HD2 ARG+ 58 - HB2 TYR 59 3.27 18 0.39 1.00 +++++++ + +++*++++++ # peak 1772 # SUP 4.65 HB2 CYS 53 - HB2 TYR 59 # SUP 2.28 HB2 TYR 59 - HB2 PHE 60 # SUP 3.94 Upper HA LEU 45 - HB2 TYR 59 5.15 17 0.40 1.11 +++++++++ +++++ *++ # peak 1779 # SUP 2.38 Upper HN PHE 60 - HB3 ASN 65 3.97 16 0.27 0.57 ++ ++++++* +++ ++++ # peak 1787 # SUP 2.95 Upper HN ASP- 62 - HB2 ASN 65 4.81 9 0.15 0.78 + ++ * + + +++ # peak 1792 # SUP 0.75 Upper HD3 ARG+ 52 - QE TYR 59 4.30 8 0.12 0.51 ++++ + + *+ # peak 1879 # SUP 2.85 Upper HG2 LYS+ 76 - HG LEU 79 3.34 7 0.09 0.59 ++++ + +* # peak 1892 # SUP 0.02 Upper QD2 LEU 45 - HB3 LEU 50 3.79 9 0.17 0.78 ++++ + + *+ + # peak 1893 # SUP 2.61 Upper HB2 ASP- 42 - QD2 LEU 45 4.09 7 0.08 0.30 + + +++ *+ # peak 1895 # SUP 6.80 Upper QD2 LEU 45 - HA2 GLY 49 4.58 8 0.10 0.41 * + + ++ ++ + # peak 1897 # SUP 1.92 Upper HB2 SER 72 - HE1 HIS 75 5.50 8 0.07 0.45 ++++ + * + + # peak 49 # SUP 0.47 Upper HB3 ASP- 62 - HE1 HIS 75 4.70 13 0.19 0.54 +++ ++ * ++++ ++ + # peak 52 # SUP 0.73 HB3 ASP- 74 - HE1 HIS 75 # SUP 1.70 Upper HA1 GLY 49 - QD TYR 59 5.09 8 0.21 0.92 + ++ + + ++* # peak 85 # SUP 2.11 Upper QD TYR 59 - HB2 PHE 60 4.03 8 0.15 0.57 + * ++++ + + # peak 88 # SUP 3.50 HD2 ARG+ 58 - QD TYR 59 # SUP 5.37 HB2 CYS 53 - QD TYR 59 # SUP 2.27 QD TYR 59 - HB3 ASP- 62 # SUP 0.75 Upper QD TYR 59 - HG2 ARG+ 78 4.87 19 0.32 0.57 ++++++++++++ +++*+++ # peak 91 # SUP 1.43 Upper HB3 TYR 59 - QD PHE 60 4.35 19 0.33 0.55 ++++++ ++++*++++++++ # peak 109 # SUP 5.35 Upper QD PHE 60 - HB3 LEU 66 5.50 15 0.29 0.69 ++++ + ++++ +++++* # peak 110 # SUP 2.73 Upper HG LEU 66 - QD PHE 70 4.90 15 0.35 0.93 ++++ ++ +++++++ +* # peak 139 # SUP 2.82 Upper QD1 LEU 66 - QD PHE 70 4.87 9 0.14 0.54 + + + * +++++ # peak 141 # SUP 4.74 Upper QE PHE 60 - HN LEU 66 4.75 18 0.39 0.86 *++++ ++++++++++++ + # peak 148 # SUP 2.44 Upper HB3 TYR 59 - QE PHE 60 5.12 20 0.55 1.16 +++++++*++++++++++++ # peak 154 # SUP 6.21 Upper QE PHE 60 - HG LEU 66 4.93 7 0.16 1.22 ++* + +++ # peak 157 # SUP 2.49 QE PHE 60 - QD1 ILE 61 # SUP 4.03 Upper HA LYS+ 67 - QE PHE 70 3.73 18 0.38 0.63 +++++++ *+++++++++ + # peak 170 # SUP 7.05 Upper HA LYS+ 67 - HZ PHE 70 5.50 10 0.10 0.27 ++++ + +* ++ + # peak 178 # SUP 5.50 HA PHE 70 - HZ PHE 70 # SUP 4.33 Upper HZ PHE 70 - HB2 ASP- 74 5.09 6 0.05 0.28 ++ *+ + + # peak 180 # SUP 0.75 HB3 CYS 53 - HZ PHE 70 # SUP 0.02 Upper QE TYR 59 - HG2 ARG+ 78 4.92 7 0.13 0.51 + + + * +++ # peak 224 # SUP 0.75 Upper QD1 LEU 50 - QE TYR 59 5.41 6 0.05 0.22 + *+ + ++ # peak 227 # SUP 2.34 Angle PSI PHE 41 114.00 136.00 7 3.78 20.30 + ++ +++ * Angle PHI HIS 51 235.00 277.00 8 4.42 16.93 + * + + ++++ Angle PSI HIS 51 112.00 150.00 15 7.84 15.64 +++ ++ +++++++* ++ Angle PSI ARG+ 52 129.00 163.00 7 6.45 28.78 + + ++* ++ Angle PHI LEU 54 289.00 309.00 8 4.07 13.52 + + *++ +++ Angle PSI LEU 54 313.00 343.00 6 2.80 7.80 + + + + +* Angle PHI ALA 55 283.00 303.00 9 5.10 16.37 ++++ + +*+ + Angle PSI ARG+ 58 142.00 170.00 8 4.33 19.25 + +++ + *++ Angle PSI PHE 60 142.00 176.00 13 7.35 16.17 ++* ++++ ++ ++ ++ Angle PHI THR 64 280.00 300.00 10 6.76 16.05 + +* + ++ + + + + Angle PSI THR 64 309.00 329.00 14 9.01 19.97 ++++ ++++* + ++++ Angle PHI ASN 65 287.00 307.00 10 6.10 22.41 ++*+ ++++++ Angle PSI ASN 65 309.00 335.00 7 4.75 20.98 + +++ * ++ Angle PHI LEU 66 285.00 305.00 10 7.37 24.58 + +++++ + +* + Angle PSI LEU 66 307.00 327.00 13 6.66 14.98 +++++ + +++* ++ + Angle PSI LYS+ 67 317.00 337.00 13 5.70 11.75 ++++ + +*++++ ++ Angle PHI THR 68 284.00 304.00 7 4.21 12.53 + * + +++ + Angle PSI THR 68 309.00 329.00 6 3.07 14.69 + ++ +*+ Angle PHI HIS 69 285.00 305.00 19 12.67 24.45 ++++++++++++*++++ ++ Angle PSI LYS+ 73 314.00 334.00 6 4.25 11.29 + + + * ++ Angle PHI ASP- 74 285.00 305.00 17 8.73 14.68 +++++++++ +*++++ ++ Angle PSI ASP- 74 308.00 328.00 8 4.81 18.29 ++ ++++ * + Angle PHI HIS 75 286.00 306.00 10 6.18 15.02 ++ +++*+ + + + Angle PSI HIS 75 304.00 324.00 11 4.90 10.03 * +++ +++++ + + Angle PHI LYS+ 76 285.00 305.00 11 5.72 15.28 ++ ++ +*+++++ Angle PSI LYS+ 76 310.00 330.00 9 5.10 14.30 * + + ++++ + + Angle PSI LYS+ 77 308.00 328.00 17 7.77 15.63 + +++++++++++++ *++ Angle PSI LEU 79 310.00 330.00 17 7.39 13.10 +++*++++ ++ +++++++ Angle PHI LYS+ 80 286.00 306.00 17 6.15 10.39 +++*++++ ++ +++++++ 106 violated distance constraints. 29 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.38 +/- 0.64 A (0.85..3.31 A) Average heavy atom RMSD to mean : 1.94 +/- 0.59 A (1.36..3.66 A)