Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.96 53 42.0 1.07 29 25.3 0.45 19 234.8 14.89 2 32.30 60 47.7 1.02 34 25.3 0.46 21 258.4 15.60 3 32.61 67 47.9 1.27 26 27.0 0.50 15 205.2 13.91 4 32.78 65 47.6 1.19 30 23.8 0.50 15 215.0 17.49 5 33.02 68 47.9 0.97 37 28.0 0.58 21 239.4 15.71 6 33.95 63 47.5 1.19 27 23.6 0.52 23 260.8 27.13 7 34.64 64 48.2 1.09 34 26.3 0.62 18 214.8 14.65 8 35.05 59 46.6 1.16 41 27.0 0.68 19 223.8 17.24 9 35.81 66 50.0 1.37 31 26.7 0.60 15 194.9 16.49 10 35.89 62 47.8 1.21 43 30.4 0.47 22 243.6 16.18 11 36.20 63 47.4 1.41 36 27.8 0.50 16 229.9 17.60 12 36.42 62 49.4 1.87 29 28.5 0.56 19 216.6 11.57 13 36.68 68 51.9 0.97 40 30.5 0.54 19 225.9 13.86 14 36.68 62 47.3 1.59 33 27.5 0.54 20 231.5 15.27 15 36.74 67 49.6 1.06 32 28.8 0.49 20 241.2 18.41 16 37.15 74 50.7 1.28 34 27.1 0.51 25 273.8 19.00 17 37.19 66 49.6 1.24 33 26.7 0.46 17 219.7 18.44 18 37.24 70 52.3 1.11 33 29.2 0.45 23 241.0 15.91 19 37.24 62 49.1 1.37 35 27.6 0.42 17 230.3 14.65 20 37.28 68 51.6 1.12 36 28.7 0.40 15 212.1 16.51 Ave 35.24 64 48.6 1.23 34 27.3 0.51 19 230.6 16.53 +/- 2.07 4 2.2 0.21 4 1.8 0.07 3 18.9 3.00 Min 29.96 53 42.0 0.97 26 23.6 0.40 15 194.9 11.57 Max 37.28 74 52.3 1.87 43 30.5 0.68 25 273.8 27.13 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 HA ARG+ 94 - HN ALA 95 3.28 19 0.35 0.37 +++++++++ ++++*+++++ # peak 55 # SUP 2.18 Upper HA PRO 86 - HN TYR 87 3.06 9 0.20 0.48 +++ + + + * ++ # peak 251 # SUP 3.20 Upper HN ASP- 74 - HD3 LYS+ 76 4.71 7 0.24 0.49 *+ + + + ++ # peak 310 # SUP 2.14 HN ASP- 74 - HG3 LYS+ 76 # SUP 2.46 Upper HN LYS+ 73 - HB3 LYS+ 77 4.44 9 0.29 0.85 + ++ + ++*+ + # peak 407 # SUP 0.66 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.75 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.57 Upper HN HIS 69 - HB3 PHE 70 4.63 19 0.58 0.80 ++++++++++++++*++ ++ # peak 491 # SUP 5.22 Upper HN HIS 69 - HZ PHE 70 4.83 20 0.59 0.81 ++++++++++++++++++*+ # peak 495 # SUP 5.11 Upper HN HIS 75 - HG2 LYS+ 77 4.82 7 0.23 0.74 + + + + * + + # peak 530 # SUP 2.81 HN HIS 75 - HG2 ARG+ 78 # SUP 1.92 HN HIS 75 - HB2 LEU 79 # SUP 0.66 Upper HB2 LEU 54 - HN LYS+ 80 4.68 18 0.43 0.69 ++++ +*++++ ++++++++ # peak 549 # SUP 0.53 HG3 LYS+ 76 - HN LYS+ 80 # SUP 0.24 HD3 LYS+ 76 - HN LYS+ 80 # SUP 0.24 Upper HG3 ARG+ 78 - HN LYS+ 80 3.82 9 0.25 0.52 ++ ++ +++ + * # peak 551 # SUP 3.47 HG3 PRO 43 - HN LYS+ 80 # SUP 0.41 Upper HG2 LYS+ 77 - HN LEU 79 3.65 20 0.80 1.59 +++++++++++++*++++++ # peak 578 # SUP 2.53 Upper HN LEU 79 - HG LEU 79 3.70 18 0.61 0.87 ++++++++++++ +++++ * # peak 585 # SUP 7.71 Upper HN ARG+ 58 - HG3 ARG+ 58 3.87 7 0.29 0.59 ++ + * + ++ # peak 651 # SUP 4.71 HN ARG+ 58 - HG LEU 79 # SUP 0.96 Upper HG LEU 54 - HN SER 83 4.11 15 0.37 0.77 ++ + ++++++ ++++ *+ # peak 667 # SUP 0.99 HN SER 83 - HB3 GLU- 85 # SUP 0.23 Upper HN GLY 48 - HA1 GLY 49 4.29 16 0.53 0.77 +++++ ++ ++ ++ ++++* # peak 694 # SUP 4.12 HN GLY 48 - HA ILE 61 # SUP 0.94 Upper HN GLY 47 - HA1 GLY 49 5.11 15 0.69 1.14 + + ++++ *+++++ +++ # peak 707 # SUP 1.93 HN GLY 47 - HA ILE 61 # SUP 0.56 Upper HB3 PHE 41 - HN ARG+ 52 4.85 10 0.30 0.70 + +++ ++ + ++ * # peak 745 # SUP 1.02 HB2 PHE 41 - HN ARG+ 52 # SUP 1.40 Upper HN ARG+ 52 - HA TYR 59 4.62 10 0.33 1.07 + + ++ + ++ ++ * # peak 746 # SUP 0.67 HN ARG+ 52 - HA PHE 60 # SUP 0.57 Upper HN LEU 45 - HD2 PRO 46 4.52 14 0.35 0.52 +++++++++++ * ++ # peak 786 # SUP 6.25 Upper HG LEU 54 - HN ALA 55 4.52 6 0.23 0.59 *++ ++ + # peak 799 # SUP 6.50 Upper HN ASP- 44 - HG LEU 45 4.70 12 0.42 0.84 +*+ ++++ + +++ + # peak 844 # SUP 3.78 Upper HN ASP- 62 - HB2 ASN 65 4.34 12 0.32 0.63 ++ + + + ++* ++ + + # peak 880 # SUP 2.96 Upper HN GLU- 91 - HG2 GLU- 93 4.01 13 0.33 0.46 +*+++++++ +++ + # peak 941 # SUP 1.86 Upper HN ALA 95 - HA ALA 96 4.08 20 0.44 0.49 ++++++++++++*+++++++ # peak 970 # SUP 1.00 Upper HB3 LEU 45 - HN GLY 48 5.17 6 0.24 0.52 ++ + + + * # peak 1478 # SUP 4.29 HN GLY 48 - HB3 LEU 50 # SUP 2.20 HN GLY 48 - HB2 LEU 50 # SUP 0.56 Upper HA LYS+ 80 - HD3 LYS+ 80 4.09 13 0.33 0.77 ++++ +++ ++ * ++ + # peak 218 # SUP 5.19 Upper HB3 TYR 87 - HA TYR 101 3.50 7 0.20 0.80 + + * ++ + + # peak 230 # SUP 3.50 HB2 TYR 87 - HA TYR 101 # SUP 2.11 Upper HB3 ASP- 42 - HD3 PRO 43 4.17 12 0.40 0.72 ++ ++*+ ++++ + + # peak 393 # SUP 4.80 Upper HB3 PRO 37 - HD2 PRO 43 3.58 11 0.40 1.03 + ++++ + * + +++ # peak 398 # SUP 2.79 Upper HG2 GLU- 93 - HA ARG+ 94 3.64 11 0.33 0.64 + + +++ + +*+++ # peak 573 # SUP 3.37 HA ALA 92 - HG2 GLU- 93 # SUP 3.94 HA GLN 89 - HG2 GLU- 93 # SUP 0.91 Upper HB3 SER 72 - HB3 LYS+ 73 3.07 19 0.55 0.78 +++++++++ ++++*+++++ # peak 638 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.02 HA PHE 41 - HB2 LYS+ 80 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA PHE 41 - HB3 LYS+ 73 # SUP 0.02 HA SER 72 - HB3 LYS+ 76 # SUP 0.02 Upper HB3 GLU- 91 - HA ALA 92 3.44 20 0.64 0.75 ++++++++++++++*+++++ # peak 683 # SUP 2.91 HA GLN 89 - HB3 GLU- 90 # SUP 1.76 HA GLN 89 - HB3 GLU- 91 # SUP 0.21 HB3 GLU- 90 - HA ALA 92 # SUP 0.83 Upper HB3 GLU- 91 - HG2 GLU- 93 2.55 16 0.65 1.37 ++ ++++ ++++++ ++ *+ # peak 702 # SUP 2.82 HB3 GLU- 90 - HG2 GLU- 93 # SUP 1.40 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.35 7 0.24 0.95 + ++++* + # peak 715 # SUP 3.38 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 3.37 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.11 Upper HG LEU 45 - HD2 ARG+ 52 4.83 6 0.21 0.93 + + + + +* # peak 822 # SUP 0.73 HG LEU 45 - HB2 TYR 59 # SUP 1.39 Upper HG2 LYS+ 80 - HA ALA 95 3.95 6 0.19 0.52 *++ ++ + # peak 868 # SUP 1.73 HG3 LYS+ 80 - HA ALA 95 # SUP 1.38 HG3 LYS+ 80 - HA VAL 84 # SUP 0.70 HG3 LYS+ 80 - HA GLN 89 # SUP 0.50 HG2 LYS+ 80 - HA GLN 89 # SUP 0.50 HG2 LYS+ 80 - HA VAL 84 # SUP 0.59 Upper HG LEU 45 - QD2 LEU 50 3.74 14 0.45 0.92 +++ ++ +*+++ +++ + # peak 1260 # SUP 3.00 Upper HG LEU 45 - QD1 LEU 50 3.59 11 0.38 1.09 + ++ *+ ++ ++ + + # peak 1341 # SUP 3.90 Upper HN HIS 69 - HA PHE 70 4.51 20 0.49 0.56 ++++++++*+++++++++++ # peak 1514 # SUP 5.70 Upper HA TYR 87 - HB3 GLU- 91 4.06 15 0.35 0.59 +++ +++ ++++ ++*+ + # peak 1534 # SUP 2.28 HA TYR 87 - HB3 GLU- 90 # SUP 1.41 Upper HA PHE 60 - HB ILE 61 4.70 20 0.86 0.97 +++++++++++++++*++++ # peak 1577 # SUP 5.77 Upper HA PHE 60 - HG13 ILE 61 5.14 9 0.26 0.81 * + + ++ +++ + # peak 1588 # SUP 5.86 Upper HN LEU 54 - HG LEU 54 4.24 7 0.26 0.39 + +* + + + + # peak 1608 # SUP 6.34 Upper HB3 PHE 41 - HN LEU 50 3.93 16 0.52 1.04 +++ + +++*+++ +++ ++ # peak 1616 # SUP 2.25 HB2 PHE 41 - HN LEU 50 # SUP 2.28 Upper HB3 LEU 66 - HA LYS+ 67 4.09 13 0.32 0.75 +++ + + +++*+ + ++ # peak 1644 # SUP 6.73 HA SER 63 - HB3 LEU 66 # SUP 4.23 HB3 LEU 66 - HA PHE 70 # SUP 2.20 HB3 LEU 66 - HA THR 68 # SUP 1.46 Upper HG LEU 54 - HA LEU 82 3.38 6 0.20 0.75 + + + + +* # peak 1682 # SUP 3.22 Upper HA PHE 41 - HB3 ASP- 42 5.50 8 0.21 0.55 ++ + + *+ + + # peak 1711 # SUP 5.15 Upper HD2 ARG+ 58 - HB3 TYR 59 3.29 8 0.23 0.53 + + + * + + + + # peak 1773 # SUP 5.51 Upper HA LEU 45 - HB2 TYR 59 4.89 13 0.42 1.00 +++ ++++ + ++*+ + # peak 1779 # SUP 2.08 Upper HB2 TYR 87 - HN GLU- 90 4.95 15 0.45 0.87 ++ +++++ + ++++ +*+ # peak 1812 # SUP 0.47 HB3 TYR 87 - HN GLU- 90 # SUP 0.68 Upper HB3 PHE 41 - HB3 ASP- 42 5.16 6 0.13 0.46 ++ + + + * # peak 1836 # SUP 3.20 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.94 Upper HN GLU- 90 - HG2 GLU- 93 3.91 14 0.37 0.58 +*+++ ++++ ++++ + # peak 1840 # SUP 1.77 Upper HA THR 68 - HA HIS 69 4.06 20 0.58 0.62 ++++++++++++++++*+++ # peak 1891 # SUP 4.39 Upper HA HIS 51 - HG LEU 66 3.90 9 0.27 0.67 ++ ++ *+ + + + # peak 1897 # SUP 2.52 Upper HG LEU 66 - QD PHE 70 3.96 8 0.24 0.66 + + + ++ *+ + # peak 1902 # SUP 3.12 HG LEU 66 - HN HIS 69 # SUP 4.71 Upper QD PHE 60 - QD1 LEU 66 3.72 11 0.26 0.66 +++ + + +++ * + + # peak 1908 # SUP 6.96 Upper HG2 ARG+ 52 - QE TYR 59 5.23 7 0.21 0.67 * + + ++ ++ # peak 1913 # SUP 5.62 HG2 ARG+ 52 - QE PHE 60 # SUP 3.39 Upper HN ASP- 44 - HG LEU 79 4.53 14 0.36 0.70 +*++++ +++++ ++ + # peak 1920 # SUP 1.40 HN TYR 59 - HG LEU 79 # SUP 2.15 HE1 HIS 75 - HG LEU 79 # SUP 0.91 HN LYS+ 77 - HG LEU 79 # SUP 0.86 Upper HD3 ARG+ 78 - HG LEU 79 4.01 20 0.83 1.37 ++++++++*+++++++++++ # peak 1988 # SUP 4.13 HD3 ARG+ 58 - HG LEU 79 # SUP 0.58 HD3 PRO 46 - HG LEU 79 # SUP 0.75 Upper QD2 LEU 45 - HA2 GLY 49 4.35 10 0.34 1.14 +++ + *++ +++ # peak 1998 # SUP 2.49 Upper QD2 LEU 45 - QE TYR 59 4.37 8 0.28 0.69 + + +++ *+ + # peak 2003 # SUP 2.00 Upper QD1 LEU 45 - HD2 PRO 46 3.77 8 0.32 0.94 ++ *+ + ++ + # peak 2055 # SUP 7.39 Upper QD1 LEU 45 - HD3 PRO 46 3.93 9 0.24 0.65 ++ ++ + ++ * + # peak 2062 # SUP 7.21 Upper HA1 GLY 47 - HA1 GLY 49 4.03 17 0.65 1.24 ++++ +++++ + +++*+++ # peak 2077 # SUP 1.93 HA1 GLY 47 - HA ILE 61 # SUP 0.39 Upper HA2 GLY 48 - HN LEU 50 4.79 6 0.30 0.95 ++ + * + + # peak 2085 # SUP 2.72 Upper QD2 LEU 45 - HA1 GLY 49 4.12 7 0.21 0.72 +++ + +*+ # peak 2095 # SUP 4.83 Upper HN LEU 50 - QD2 LEU 50 4.00 7 0.24 0.86 + + + ++ + * # peak 2104 # SUP 6.23 Upper HA LEU 66 - HA HIS 69 4.59 19 0.58 0.78 ++*+++++++++++++ +++ # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HN ARG+ 78 4.25 6 0.20 0.49 + + + ++* # peak 2185 # SUP 1.80 QD PHE 70 - HA LYS+ 73 # SUP 0.02 Upper HA LYS+ 73 - HG2 LYS+ 77 4.06 19 0.53 0.93 +++++++++++++ +*++++ # peak 2187 # SUP 5.44 Upper HA2 GLY 49 - QD TYR 59 3.99 9 0.41 1.41 + ++ * + + +++ # peak 86 # SUP 2.00 Upper HD2 ARG+ 58 - QD TYR 59 3.57 13 0.39 0.78 +++ + + ++ ++ *+++ # peak 88 # SUP 5.48 HB2 CYS 53 - QD TYR 59 # SUP 2.85 Upper QE PHE 60 - HG LEU 66 4.36 7 0.19 0.58 + + + + + +* # peak 157 # SUP 4.15 QE PHE 60 - QD1 ILE 61 # SUP 4.40 Upper HN LEU 66 - QE PHE 70 4.12 20 0.53 0.81 ++++++++++++++*+++++ # peak 166 # SUP 3.00 Upper HA PHE 70 - QE PHE 70 3.52 12 0.33 0.69 +++ + + +++*+ + + # peak 170 # SUP 5.85 HA LYS+ 67 - QE PHE 70 # SUP 7.39 Upper HA PHE 70 - HZ PHE 70 5.20 13 0.33 0.72 +++ + ++ +++*+ + + # peak 178 # SUP 5.18 HA LYS+ 67 - HZ PHE 70 # SUP 5.85 HA THR 68 - HZ PHE 70 # SUP 4.15 Upper QD1 LEU 50 - QE TYR 59 4.79 6 0.22 0.74 + + + + * + # peak 227 # SUP 2.39 QE TYR 59 - HG LEU 66 # SUP 0.78 Upper QD1 LEU 45 - QE TYR 59 4.11 9 0.31 1.00 ++ + + * ++ + + # peak 228 # SUP 2.00 Angle PSI PRO 46 122.00 150.00 13 7.67 14.55 ++ ++++ + +++++ * Angle PSI HIS 51 112.00 150.00 13 9.74 27.13 + +*++++ + +++ ++ Angle PHI ARG+ 52 206.00 254.00 6 3.30 14.68 + * + +++ Angle PHI CYS 53 265.00 307.00 11 5.79 12.46 + + +++ +*+ + ++ Angle PHI LEU 54 289.00 309.00 9 4.90 10.49 + + + *++ + ++ Angle PHI THR 64 280.00 300.00 15 6.30 10.24 *++++ +++++ ++ +++ Angle PSI THR 64 309.00 329.00 10 7.26 16.18 +++ + + *++ + + Angle PHI ASN 65 287.00 307.00 6 3.29 9.47 + + + * ++ Angle PSI ASN 65 309.00 335.00 12 4.47 10.73 +++ + + *++ + + ++ Angle PHI LEU 66 285.00 305.00 10 5.85 15.60 *+ + ++ + ++ + + Angle PHI LYS+ 67 285.00 305.00 7 3.79 12.82 + + + + * + + Angle PSI THR 68 309.00 329.00 20 13.06 18.44 ++++++++++++++++*+++ Angle PHI HIS 69 285.00 305.00 15 7.50 12.28 ++* + ++ +++++++ ++ Angle PHI PHE 70 266.00 302.00 17 9.74 17.24 +++ +++* +++++++ +++ Angle PSI PHE 70 329.00 5.00 15 7.61 11.13 ++ + +++ +++ +++*++ Angle PHI ASP- 74 285.00 305.00 8 4.02 9.72 ++ + + + + + * Angle PHI HIS 75 286.00 306.00 20 12.85 19.00 +++++++++++++++*++++ Angle PSI LYS+ 76 310.00 330.00 10 5.26 11.19 +++ * + + ++++ Angle PSI LYS+ 77 308.00 328.00 15 7.01 13.50 ++++++++ ++ + +*++ Angle PHI ARG+ 78 287.00 307.00 11 5.90 13.05 +++++ ++ + +*+ Angle PSI ARG+ 78 312.00 332.00 18 10.36 18.41 +++ +++++++ ++*+++++ Angle PHI LEU 79 285.00 305.00 14 7.46 13.88 *+++++++ + + ++++ Angle PSI LEU 79 310.00 330.00 12 5.26 10.07 + ++ ++*++++ + + Angle PHI GLU- 90 283.00 303.00 8 4.73 11.67 + + + ++ *++ Angle PHI ARG+ 94 287.00 307.00 8 4.80 6.75 + + + ++ +* + Angle PHI ALA 95 276.00 304.00 13 5.46 8.31 ++++ ++++ + +*+ + 77 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.92 +/- 0.16 A (0.65..1.21 A) Average heavy atom RMSD to mean : 1.63 +/- 0.21 A (1.21..2.05 A)