Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 36.34 57 45.2 1.35 35 24.6 0.50 19 238.1 24.11 2 36.56 61 45.6 1.35 40 24.1 0.42 17 223.4 24.13 3 39.00 62 50.4 1.26 29 25.0 0.67 12 196.0 17.15 4 39.02 69 50.3 1.36 30 25.8 0.46 19 220.4 18.67 5 39.10 69 48.4 1.35 40 27.4 0.46 19 228.3 23.80 6 39.30 61 47.4 1.33 44 27.4 0.51 16 221.4 25.09 7 39.38 63 49.3 1.33 40 26.4 0.44 14 191.2 18.54 8 39.46 70 50.5 1.34 34 25.8 0.58 16 210.7 20.65 9 39.51 65 50.0 1.29 43 27.6 0.60 15 200.3 17.52 10 39.88 63 48.5 1.35 31 24.9 0.69 19 241.5 27.00 11 39.89 67 49.4 1.34 35 25.0 0.75 15 211.7 20.83 12 40.24 65 49.4 1.49 25 24.7 0.53 18 210.9 19.37 13 40.48 73 50.9 1.33 35 27.3 0.54 17 222.0 19.04 14 40.55 62 48.0 1.33 34 26.0 0.58 19 239.4 19.66 15 40.57 71 50.9 1.29 36 27.2 0.50 14 191.3 17.41 16 40.68 71 50.4 1.33 37 26.4 0.58 17 231.1 21.16 17 40.71 63 48.9 1.36 40 26.2 0.48 11 181.3 19.00 18 40.84 69 48.4 1.31 38 28.9 0.57 16 190.5 21.57 19 41.14 61 47.2 1.34 38 28.6 0.72 19 221.9 19.85 20 41.32 68 49.2 1.64 37 25.5 0.56 18 231.1 19.36 Ave 39.70 66 48.9 1.35 36 26.2 0.56 17 215.1 20.70 +/- 1.29 4 1.6 0.08 5 1.3 0.09 2 17.7 2.71 Min 36.34 57 45.2 1.26 25 24.1 0.42 11 181.3 17.15 Max 41.32 73 50.9 1.64 44 28.9 0.75 19 241.5 27.00 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 GLU- 40 - HB2 LYS+ 80 3.64 11 0.32 0.68 + +++ ++++ + *+ # peak 272 # SUP 0.02 Upper HN PHE 60 - QE PHE 60 4.81 16 0.42 0.65 ++++*+++ ++ +++++ + # peak 319 # SUP 5.10 Upper HN PHE 60 - HB ILE 61 4.35 8 0.26 0.80 ++ + +* ++ + # peak 325 # SUP 5.29 HG3 PRO 46 - HN PHE 60 # SUP 0.87 Upper HB2 ARG+ 52 - HN LEU 54 4.73 17 0.61 0.90 ++++++++ ++*+ + ++++ # peak 400 # SUP 2.28 HN LEU 54 - HD2 LYS+ 76 # SUP 0.52 HN LEU 54 - HG2 LYS+ 67 # SUP 0.34 Upper HG3 ARG+ 71 - HN LYS+ 73 4.50 7 0.31 0.77 + + + ++*+ # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.18 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.21 HB3 LEU 66 - HN LYS+ 73 # SUP 0.02 Upper HN HIS 51 - HB3 TYR 59 4.98 10 0.33 0.91 ++ ++ +++ + *+ # peak 439 # SUP 0.94 Upper HB3 TYR 59 - HN ILE 61 4.51 20 1.02 1.64 +++++++++++++++++++* # peak 461 # SUP 3.07 Upper HN HIS 69 - HB3 PHE 70 4.69 20 0.48 0.64 ++*+++++++++++++++++ # peak 491 # SUP 5.79 Upper HN HIS 75 - HB3 LYS+ 76 3.63 20 0.41 0.56 +++++++++*++++++++++ # peak 519 # SUP 6.25 HN HIS 75 - HB3 LYS+ 77 # SUP 3.85 HN HIS 75 - HB2 ARG+ 78 # SUP 1.99 Upper HN HIS 75 - HG2 ARG+ 78 4.89 8 0.27 0.62 *+ + + ++ ++ # peak 530 # SUP 1.27 HN HIS 75 - HG2 LYS+ 77 # SUP 2.27 HN HIS 75 - HB2 LEU 79 # SUP 0.87 HN HIS 75 - HG3 LYS+ 80 # SUP 0.18 Upper HG LEU 79 - HN LYS+ 80 4.46 7 0.22 0.87 + + *++++ # peak 550 # SUP 7.63 Upper HG3 ARG+ 78 - HN LYS+ 80 3.87 17 0.45 0.82 +++++++++*+++++ + + # peak 551 # SUP 3.47 Upper QB ALA 57 - HN LEU 79 3.70 19 0.65 1.13 +++++++++++*++++++ + # peak 578 # SUP 0.45 HG2 LYS+ 77 - HN LEU 79 # SUP 2.08 Upper HG3 ARG+ 71 - HN SER 72 4.18 6 0.25 0.48 ++ * + + + # peak 626 # SUP 5.23 HB3 LEU 66 - HN SER 72 # SUP 2.16 Upper HN ARG+ 52 - HN CYS 53 4.04 20 0.44 0.53 ++++++++++++*+++++++ # peak 741 # SUP 4.24 Upper HN ARG+ 52 - HB2 PHE 60 4.91 7 0.25 0.65 ++ + + *+ + # peak 745 # SUP 4.65 Upper HN CYS 53 - HB2 LEU 79 4.18 20 0.66 1.11 ++++++++++*+++++++++ # peak 755 # SUP 4.23 HN CYS 53 - QB ALA 55 # SUP 1.39 Upper HN ALA 55 - HN ALA 57 4.74 15 0.55 1.09 ++ + +++++ ++ +*++ + # peak 801 # SUP 4.06 Upper HN TYR 59 - QE PHE 60 4.77 6 0.19 0.50 + +++ * + # peak 820 # SUP 5.38 Upper HN ASP- 44 - HG LEU 45 4.77 9 0.26 0.75 ++ + + +* + + + # peak 844 # SUP 3.78 Upper HA PRO 46 - HN GLY 49 5.08 6 0.24 0.65 * ++++ + # peak 871 # SUP 2.07 Upper HN GLY 49 - HG LEU 50 4.94 15 0.41 0.72 ++++ + ++ +++ +*+++ # peak 872 # SUP 5.42 Upper HA GLU- 40 - HN PHE 41 3.18 15 0.36 0.45 +++ ++++++++ *+ + + # peak 931 # SUP 3.13 HN PHE 41 - HA PRO 43 # SUP 1.09 Upper HN HIS 69 - HZ PHE 70 4.89 20 1.00 1.16 ++++++++++++++++*+++ # peak 1234 # SUP 5.18 Upper HN PHE 41 - HB2 ASP- 42 5.31 15 0.46 0.79 ++ +++++++ + +*+++ # peak 1511 # SUP 3.06 Upper QD2 LEU 54 - HN LEU 66 4.44 9 0.35 0.83 *+ +++ ++++ # peak 1518 # SUP 1.50 Upper QG2 THR 68 - HA HIS 69 3.31 13 0.33 0.59 ++ ++++ +++ +++* # peak 51 # SUP 3.52 Upper HG LEU 45 - HA LEU 50 3.63 14 0.43 0.90 + +++++ ++ *+++++ # peak 316 # SUP 2.25 Upper HB2 PHE 60 - HB3 ASN 65 2.40 10 0.26 0.56 ++ ++ + * ++ ++ # peak 553 # SUP 5.16 Upper HA SER 72 - HB3 LYS+ 73 3.01 20 0.77 1.08 ++++++++++++++++*+++ # peak 638 # SUP 3.09 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.41 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 HA PHE 41 - HB2 LYS+ 80 # SUP 0.24 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.98 Upper HG LEU 45 - HB2 TYR 59 4.73 11 0.37 0.88 + + ++++ ++ *++ # peak 822 # SUP 1.37 HG LEU 45 - HB2 PHE 60 # SUP 0.22 HG LEU 45 - HD2 ARG+ 58 # SUP 0.70 HG LEU 45 - HD2 ARG+ 52 # SUP 0.02 Upper HB2 ARG+ 52 - QD2 LEU 54 2.78 8 0.27 0.65 *+ ++ + + ++ # peak 907 # SUP 3.67 QD2 LEU 54 - HD2 LYS+ 76 # SUP 1.34 QD2 LEU 54 - HG2 LYS+ 67 # SUP 1.31 Upper HB3 LEU 54 - HB3 LEU 66 2.81 10 0.29 0.95 *+ + ++++ +++ # peak 1109 # SUP 4.77 HB2 LEU 54 - HB3 LEU 66 # SUP 4.84 Upper HG LEU 45 - QD2 LEU 50 3.66 14 0.37 1.06 +++ +++++++ *+ ++ # peak 1260 # SUP 2.25 Upper HA LEU 54 - HB3 LEU 66 3.60 20 0.81 1.26 ++*+++++++++++++++++ # peak 1346 # SUP 4.60 HA ALA 55 - HB3 LEU 66 # SUP 2.53 HB3 LEU 66 - HB THR 68 # SUP 2.97 Upper HN HIS 69 - HA PHE 70 4.42 20 0.58 0.61 +++++++++++++++*++++ # peak 1514 # SUP 5.87 Upper HA PHE 60 - HB ILE 61 4.60 20 1.01 1.26 +++++++++++++++++++* # peak 1577 # SUP 6.27 HA TYR 59 - HB ILE 61 # SUP 1.44 Upper HG12 ILE 61 - HA ASN 65 4.75 18 0.45 0.80 +++++++++ ++++ +*+++ # peak 1584 # SUP 1.22 Upper HA GLU- 40 - HB3 PHE 41 4.19 19 0.38 0.45 +++++++ ++++++++*+++ # peak 1612 # SUP 3.40 HA GLU- 40 - HB2 PHE 41 # SUP 2.72 HB2 PHE 41 - HA PRO 43 # SUP 0.86 HB3 PHE 41 - HA PRO 43 # SUP 0.83 Upper HB2 PHE 41 - HN LEU 50 3.84 16 0.44 0.87 ++ +++*++++ +++ ++ + # peak 1616 # SUP 3.21 HB3 PHE 41 - HN LEU 50 # SUP 2.81 Upper HN GLU- 40 - HB2 PHE 41 4.28 14 0.36 0.67 ++ +++++*+++ + + + # peak 1618 # SUP 2.31 HN GLU- 40 - HB3 PHE 41 # SUP 1.53 Upper HB3 LEU 66 - HA LYS+ 67 4.00 9 0.28 0.50 + + + ++ + + * + # peak 1644 # SUP 6.33 HA SER 63 - HB3 LEU 66 # SUP 4.82 HB3 LEU 66 - HA PHE 70 # SUP 2.31 HB3 LEU 66 - HA THR 68 # SUP 1.46 Upper HA SER 63 - HB2 LEU 66 4.29 7 0.14 0.39 + ++* + ++ # peak 1646 # SUP 4.86 HB2 LEU 66 - HA LYS+ 67 # SUP 6.23 Upper HA SER 63 - HG LEU 66 3.80 7 0.21 0.38 +* ++ + + + # peak 1647 # SUP 4.40 HG LEU 66 - HA LYS+ 67 # SUP 6.81 Upper HB2 ASP- 42 - HB3 LEU 45 4.74 11 0.32 0.73 ++ ++* ++ + + + + # peak 1704 # SUP 5.39 Upper HB3 ASP- 42 - HB2 LEU 45 4.84 14 0.46 0.78 ++ +++ +++ + ++ +*+ # peak 1705 # SUP 4.75 Upper QB ALA 55 - HB3 LEU 66 4.26 18 0.75 1.20 ++++++++++ +++*+++ + # peak 1721 # SUP 0.02 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 HB3 LEU 66 - HB2 LEU 79 # SUP 0.02 QB ALA 57 - HB3 LEU 66 # SUP 0.02 Upper QD2 LEU 54 - HD3 ARG+ 78 4.38 10 0.35 1.10 + +++ + +++ * + # peak 1735 # SUP 3.99 Upper HB2 ARG+ 52 - HB2 TYR 59 4.82 6 0.23 0.67 + * + +++ # peak 1767 # SUP 1.88 HB2 TYR 59 - HB3 LEU 79 # SUP 0.91 Upper HB2 ARG+ 52 - HB3 TYR 59 4.73 11 0.35 1.02 ++ ++ *++ ++++ # peak 1768 # SUP 2.39 HB3 TYR 59 - HB3 LEU 79 # SUP 0.87 HG LEU 50 - HB3 TYR 59 # SUP 1.00 Upper HA LEU 45 - HB2 TYR 59 4.79 8 0.24 0.59 ++ * + + + ++ # peak 1779 # SUP 2.75 Upper HB2 PHE 41 - HB3 ASP- 42 5.05 13 0.31 0.53 ++ ++++ +*++ +++ # peak 1836 # SUP 3.33 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.98 HB2 PHE 41 - HB2 PRO 43 # SUP 0.88 HB3 PHE 41 - HB2 PRO 43 # SUP 0.83 Upper HA THR 68 - HA HIS 69 3.98 20 0.65 0.67 ++++++++++++++++++*+ # peak 1891 # SUP 4.42 Upper HA THR 68 - HB3 HIS 69 5.38 20 0.55 0.95 +++++++++++++++++++* # peak 1892 # SUP 4.33 Upper HA HIS 51 - HG LEU 66 3.82 18 0.63 1.00 ++++++ ++++++++ *+++ # peak 1897 # SUP 2.21 Upper HG LEU 66 - HN LYS+ 67 4.25 12 0.25 0.52 ++ +++ *++ ++ + + # peak 1903 # SUP 8.41 Upper QD1 LEU 66 - HN HIS 69 3.93 19 0.61 1.13 + ++++*+++++++++++++ # peak 1910 # SUP 6.37 Upper HG2 LYS+ 73 - HN LYS+ 77 4.36 8 0.24 0.51 +*+ + + + + + # peak 1930 # SUP 0.75 Upper HA SER 63 - HB3 LEU 66 3.71 11 0.37 0.75 ++ ++ +++ + +*+ # peak 1965 # SUP 4.82 HA SER 63 - HB3 LYS+ 67 # SUP 2.31 Upper HA SER 63 - HB2 LEU 66 4.51 8 0.16 0.47 + + ++* + ++ # peak 1966 # SUP 4.86 Upper HD2 ARG+ 52 - HG LEU 79 4.13 10 0.40 1.02 +++ ++ * + +++ # peak 1989 # SUP 1.26 HD2 ARG+ 58 - HG LEU 79 # SUP 0.68 Upper QD2 LEU 45 - HA2 GLY 49 4.26 6 0.22 0.69 + * + ++ + # peak 1998 # SUP 3.05 Upper HN ALA 55 - HB3 CYS 56 4.90 13 0.44 0.75 +++ +++ + + ++ *++ # peak 2010 # SUP 4.19 Upper HB2 CYS 56 - HB2 ARG+ 58 4.85 10 0.28 0.64 +*+ + +++ + + + # peak 2020 # SUP 3.37 HB2 CYS 56 - QD2 LEU 82 # SUP 0.75 Upper HB2 HIS 51 - HB2 LEU 66 4.60 7 0.22 0.70 + + +++ *+ # peak 2029 # SUP 1.94 Upper HB3 LEU 45 - HD2 PRO 46 4.37 7 0.16 0.44 +* + + + + + # peak 2064 # SUP 7.26 Upper HD3 ARG+ 52 - QD2 LEU 54 4.03 11 0.40 0.92 ++ ++++ +++* + # peak 2127 # SUP 2.10 Upper HG LEU 54 - HN ALA 55 4.53 11 0.51 1.07 +++ +++ +* +++ # peak 2134 # SUP 6.05 Upper QD1 ILE 61 - HA ASP- 62 4.35 7 0.27 0.85 ++ * + + ++ # peak 2160 # SUP 5.20 HA1 GLY 47 - QD1 ILE 61 # SUP 0.75 Upper HA LEU 66 - HA HIS 69 4.49 17 0.39 0.68 +++++++++++ +++++ * # peak 2178 # SUP 2.25 Upper HB2 SER 72 - HE1 HIS 75 4.83 12 0.38 0.91 ++++ + ++ *++ ++ # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA HIS 75 - HE1 HIS 75 4.85 19 0.49 0.74 ++++++*+++++++++ +++ # peak 50 # SUP 1.07 Upper HE1 HIS 75 - HB2 ARG+ 78 4.34 7 0.21 0.41 + + ++++ * # peak 54 # SUP 1.05 HB3 LEU 66 - HE1 HIS 75 # SUP 0.02 HE1 HIS 75 - HB3 LYS+ 77 # SUP 1.06 Upper QD TYR 59 - HB2 LEU 79 4.07 19 0.69 1.07 +*+++++++ ++++++++++ # peak 91 # SUP 1.98 Upper HB3 TYR 59 - QD PHE 60 3.63 16 0.51 0.89 +*++++ +++++ +++ ++ # peak 109 # SUP 5.17 QD PHE 60 - HB2 HIS 69 # SUP 1.44 Upper QD PHE 60 - HB2 LEU 66 4.24 10 0.29 0.69 ++ +++ ++* + + # peak 112 # SUP 4.12 QD PHE 60 - QG2 ILE 61 # SUP 6.24 Upper QD1 LEU 66 - QD PHE 70 4.07 7 0.19 0.63 * + + + + ++ # peak 141 # SUP 4.28 Upper QE PHE 60 - QD1 ILE 61 4.12 19 0.59 1.02 +++++++++++++*++ +++ # peak 157 # SUP 5.45 QE PHE 60 - HG LEU 66 # SUP 2.78 Upper HN LEU 66 - QE PHE 70 3.89 6 0.21 0.70 *+ + + + + # peak 166 # SUP 3.30 Upper HA PHE 70 - HZ PHE 70 4.86 20 1.31 1.36 ++++++++++++++++*+++ # peak 178 # SUP 4.85 HA LYS+ 67 - HZ PHE 70 # SUP 3.91 HA THR 68 - HZ PHE 70 # SUP 4.02 Upper QD1 LEU 66 - HZ PHE 70 4.30 8 0.38 1.49 + + +*+ + ++ # peak 182 # SUP 4.10 Upper HZ PHE 60 - HB2 HIS 69 4.96 20 0.69 0.97 +++++++++*++++++++++ # peak 188 # SUP 1.08 HB3 TYR 59 - HZ PHE 60 # SUP 4.14 Upper HA2 GLY 49 - QE TYR 59 4.15 6 0.15 0.64 +++ *+ + # peak 220 # SUP 3.36 Angle PHI PHE 41 238.00 286.00 19 10.01 16.07 +++++++++*+++++++ ++ Angle PSI ARG+ 52 129.00 163.00 6 2.57 9.39 ++ + + * + Angle PHI CYS 53 265.00 307.00 6 2.76 11.39 ++ + + * + Angle PSI CYS 53 118.00 150.00 15 7.84 17.89 *+ + ++ +++ + ++++++ Angle PSI LEU 54 313.00 343.00 9 4.56 15.08 *++++ + +++ Angle PHI ALA 55 283.00 303.00 17 12.18 20.65 ++ ++++* ++++++++ ++ Angle PSI ALA 55 318.00 342.00 8 4.57 13.05 * + + ++ + + + Angle PHI ARG+ 58 210.00 254.00 14 8.56 17.15 + *+ + ++++ + +++++ Angle PSI ARG+ 58 142.00 170.00 9 5.39 21.57 + + + + ++ +*+ Angle PHI TYR 59 206.00 254.00 8 8.38 27.00 ++ ++ + * + + Angle PSI PHE 60 142.00 176.00 9 5.76 14.45 +* +++ + + + + Angle PHI THR 64 280.00 300.00 8 4.03 9.44 + + + +++* + Angle PSI THR 64 309.00 329.00 19 12.46 20.83 ++++++++++*+++++ +++ Angle PHI ASN 65 287.00 307.00 9 4.98 15.50 ++ +++++ * + Angle PSI ASN 65 309.00 335.00 10 6.59 18.10 + + ++++ + ++* Angle PSI LEU 66 307.00 327.00 7 3.36 8.32 ++ ++ +* + Angle PHI LYS+ 67 285.00 305.00 9 4.27 8.60 *+ +++ ++ ++ Angle PHI THR 68 284.00 304.00 19 14.22 21.16 ++ ++++++++++++*++++ Angle PHI HIS 69 285.00 305.00 20 7.70 11.43 ++*+++++++++++++++++ Angle PHI PHE 70 266.00 302.00 20 16.58 19.37 +++++++++++*++++++++ Angle PSI PHE 70 329.00 5.00 18 8.88 15.38 ++*++++++++++++ +++ Angle PSI HIS 75 304.00 324.00 6 3.52 19.00 ++ + + * + Angle PHI LYS+ 76 285.00 305.00 7 3.67 9.96 + + + ++ * + Angle PSI LYS+ 77 308.00 328.00 7 3.71 12.85 + ++ +* ++ 83 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.73 +/- 0.18 A (0.43..1.06 A) Average heavy atom RMSD to mean : 1.25 +/- 0.18 A (0.99..1.54 A)