Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.96 51 43.1 1.28 32 22.8 0.48 11 176.8 18.28 2 34.38 58 43.4 1.30 32 22.2 0.61 12 176.9 16.09 3 34.57 57 43.5 1.30 30 22.7 0.49 16 213.9 23.12 4 34.78 59 44.6 1.28 29 24.0 0.40 21 231.6 17.39 5 35.00 58 43.4 1.31 33 23.9 0.50 17 221.6 18.35 6 35.03 53 41.1 1.30 30 25.4 0.50 13 197.5 17.10 7 35.38 54 44.1 1.24 28 24.1 0.49 15 202.2 28.07 8 35.40 53 43.6 1.26 30 23.2 0.49 12 198.2 25.96 9 35.49 62 44.9 1.30 27 23.3 0.47 19 216.9 17.04 10 35.50 54 42.8 1.29 29 22.6 0.45 14 238.9 25.29 11 35.61 62 45.9 1.28 29 24.0 0.51 18 209.5 12.98 12 35.64 55 42.9 1.28 33 24.5 0.46 17 203.5 26.37 13 35.68 53 41.3 1.52 32 23.9 0.39 17 203.6 15.69 14 35.74 57 41.8 1.30 28 24.6 0.56 15 202.2 20.83 15 36.02 65 44.6 1.26 33 24.2 0.40 18 225.2 29.82 16 36.39 58 43.6 1.23 33 25.0 0.49 15 221.6 28.54 17 36.48 63 46.1 1.25 35 27.0 0.48 14 207.0 28.79 18 36.57 65 46.8 1.33 32 25.9 0.49 16 234.6 16.71 19 36.57 68 45.7 1.28 34 25.6 0.66 19 228.7 15.80 20 36.58 57 45.1 1.28 29 24.3 0.56 16 214.0 24.67 Ave 35.54 58 43.9 1.29 31 24.2 0.49 16 211.2 21.34 +/- 0.74 5 1.5 0.06 2 1.2 0.06 3 16.6 5.26 Min 33.96 51 41.1 1.23 27 22.2 0.39 11 176.8 12.98 Max 36.58 68 46.8 1.52 35 27.0 0.66 21 238.9 29.82 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 4.41 11 0.40 1.33 ++ + + ++ ++*++ # peak 325 # SUP 5.27 HG3 PRO 46 - HN PHE 60 # SUP 0.94 Upper QD2 LEU 50 - HN HIS 51 4.90 10 0.29 0.47 + + +++ ++++ * # peak 437 # SUP 6.64 Upper HN HIS 51 - HB3 TYR 59 5.05 7 0.25 0.69 + + +* + + + # peak 439 # SUP 1.45 Upper HB3 TYR 59 - HN ILE 61 4.57 20 0.86 1.07 ++*+++++++++++++++++ # peak 461 # SUP 2.72 Upper HN HIS 69 - HB3 PHE 70 4.76 20 0.37 0.44 +++++++++++*++++++++ # peak 491 # SUP 5.72 Upper HN HIS 75 - HB3 LYS+ 76 3.68 7 0.28 0.33 ++++ *+ + # peak 519 # SUP 6.16 HN HIS 75 - HB3 LYS+ 77 # SUP 3.67 HN HIS 75 - HB2 ARG+ 78 # SUP 1.60 Upper HN HIS 75 - HG2 ARG+ 78 4.96 14 0.36 0.58 ++*++ + + +++++ + + # peak 530 # SUP 0.40 HN HIS 75 - HG2 LYS+ 77 # SUP 2.22 HN HIS 75 - HB2 LEU 79 # SUP 0.59 QB ALA 55 - HN HIS 75 # SUP 0.18 HG3 LYS+ 67 - HN HIS 75 # SUP 0.02 Upper HG LEU 79 - HN LYS+ 80 4.52 17 0.59 1.01 ++ ++++++*++++++ ++ # peak 550 # SUP 7.63 Upper HG3 ARG+ 78 - HN LYS+ 80 3.93 19 0.43 0.76 ++ +++++++*+++++++++ # peak 551 # SUP 3.36 Upper QB ALA 57 - HN LEU 79 3.75 14 0.61 1.28 +++*++ + + +++ + + + # peak 578 # SUP 0.43 HG2 LYS+ 77 - HN LEU 79 # SUP 1.52 Upper HN LEU 79 - HG LEU 79 3.80 10 0.36 0.74 + + * + ++++++ # peak 585 # SUP 8.39 Upper HN HIS 69 - HN SER 72 5.50 16 0.42 0.70 ++ +++++ ++++++++* # peak 632 # SUP 0.75 Upper HA PRO 46 - HN GLY 48 4.78 7 0.21 0.58 *++ + + + + # peak 696 # SUP 3.87 Upper HN ARG+ 52 - HB2 LEU 79 4.29 7 0.21 0.45 +*+ +++ + # peak 739 # SUP 6.80 Upper HN ARG+ 52 - HN CYS 53 4.10 20 0.41 0.47 ++++++*+++++++++++++ # peak 741 # SUP 4.32 Upper HN ARG+ 52 - HB2 PHE 60 4.98 12 0.34 0.57 +++ *+++++ + + + # peak 745 # SUP 4.21 Upper HN ARG+ 52 - QD TYR 59 5.10 12 0.31 0.62 +*+ ++ ++ +++ ++ # peak 748 # SUP 3.96 Upper HN CYS 53 - HB2 LEU 79 4.24 10 0.32 0.60 ++ +*+ + + +++ # peak 755 # SUP 4.29 HN CYS 53 - QB ALA 55 # SUP 1.33 HN CYS 53 - HG2 ARG+ 78 # SUP 0.90 Upper HA PRO 43 - HN LEU 45 4.76 7 0.24 0.75 ++ + *+++ # peak 789 # SUP 2.28 Upper HN ALA 55 - HN ALA 57 4.81 14 0.40 0.80 ++++*++ + +++ +++ # peak 801 # SUP 3.81 Upper HN PHE 41 - HG2 LYS+ 77 4.77 16 0.39 0.57 ++++++ +*++++ ++ ++ # peak 938 # SUP 2.11 Upper HN HIS 69 - HZ PHE 70 4.96 20 1.08 1.19 +++++++++++++++++++* # peak 1234 # SUP 5.15 Upper HN PHE 41 - HB2 ASP- 42 5.39 8 0.20 0.49 + +++ + + +* # peak 1511 # SUP 3.10 Upper QG2 THR 68 - HA HIS 69 3.35 11 0.24 0.50 +++ ++ * +++ ++ # peak 51 # SUP 3.52 Upper HA LEU 54 - HG3 ARG+ 78 2.77 20 0.74 0.98 *+++++++++++++++++++ # peak 238 # SUP 4.94 Upper HA LEU 50 - QD2 LEU 50 3.22 6 0.20 0.54 + + * + ++ # peak 319 # SUP 4.97 Upper HA GLU- 40 - HB3 GLU- 90 3.60 6 0.23 0.85 ++ + + + * # peak 679 # SUP 1.50 Upper HG LEU 45 - HD2 ARG+ 52 4.79 15 0.40 1.06 ++++ * +++ +++++ ++ # peak 822 # SUP 0.58 HG LEU 45 - HB2 TYR 59 # SUP 1.38 Upper HD3 LYS+ 77 - HG3 LYS+ 80 2.76 10 0.28 0.60 + ++*+++ +++ # peak 871 # SUP 0.73 HD3 LYS+ 77 - HG2 LYS+ 80 # SUP 0.02 Upper HB2 ARG+ 52 - QD2 LEU 54 2.82 16 0.41 0.74 +++ ++ +++* +++++++ # peak 907 # SUP 3.21 QD2 LEU 54 - HD2 LYS+ 76 # SUP 1.20 QD2 LEU 54 - HG2 LYS+ 67 # SUP 2.37 Upper HB3 LEU 54 - HB3 LEU 66 3.00 7 0.22 0.68 + + ++ * ++ # peak 1112 # SUP 4.31 HB2 LEU 54 - HB3 LEU 66 # SUP 4.71 Upper HG LEU 45 - QD2 LEU 50 3.70 15 0.53 0.93 ++++++ +* + + +++ ++ # peak 1260 # SUP 3.00 Upper HA LEU 54 - HB3 LEU 66 3.64 20 0.90 1.02 ++++++++++++*+++++++ # peak 1346 # SUP 4.29 HB3 LEU 66 - HB THR 68 # SUP 2.67 Upper HN HIS 69 - HA PHE 70 4.47 20 0.50 0.53 ++++++++*+++++++++++ # peak 1514 # SUP 5.84 Upper HA PHE 60 - HB ILE 61 4.66 20 0.97 1.07 +++++++++++++*++++++ # peak 1577 # SUP 6.32 HA TYR 59 - HB ILE 61 # SUP 1.49 Upper HG12 ILE 61 - HA ASN 65 4.81 16 0.38 0.61 +++ +++*++ ++++++ + # peak 1584 # SUP 1.17 Upper HA GLU- 40 - HB2 PHE 41 4.25 11 0.27 0.48 + ++ + ++++++ * # peak 1612 # SUP 2.88 HB3 PHE 41 - HA PRO 43 # SUP 1.12 HB2 PHE 41 - HA PRO 43 # SUP 1.03 HA GLU- 40 - HB3 PHE 41 # SUP 3.24 Upper HN ALA 55 - HB3 LEU 66 4.32 10 0.26 0.53 + *++ + ++ + + + # peak 1638 # SUP 3.40 Upper HB3 LEU 66 - HA LYS+ 67 4.05 8 0.23 0.39 *++ ++ + + + # peak 1644 # SUP 6.42 HA SER 63 - HB3 LEU 66 # SUP 4.74 HB3 LEU 66 - HA PHE 70 # SUP 2.29 HB3 LEU 66 - HA THR 68 # SUP 1.42 Upper HA SER 63 - HB2 LEU 66 4.34 8 0.17 0.49 ++ + + ++* + # peak 1646 # SUP 4.85 HB2 LEU 66 - HA LYS+ 67 # SUP 6.28 Upper HA LYS+ 76 - HB2 LEU 79 4.72 11 0.27 0.67 ++ +++ + + ++* + # peak 1657 # SUP 2.25 Upper HB3 ASP- 42 - HB3 LEU 45 4.66 6 0.17 0.90 ++ + * ++ # peak 1703 # SUP 4.75 Upper HB2 ASP- 42 - HD2 PRO 43 4.52 6 0.23 0.35 + + +*+ + # peak 1727 # SUP 4.31 Upper HB2 ARG+ 52 - HB3 TYR 59 4.79 9 0.24 0.92 + + *+ + +++ + # peak 1768 # SUP 2.25 HB3 TYR 59 - HB3 LEU 79 # SUP 1.06 HG LEU 50 - HB3 TYR 59 # SUP 1.18 Upper HA LEU 45 - HB2 TYR 59 4.85 16 0.48 1.00 + ++++ +++ ++*+ ++++ # peak 1779 # SUP 2.56 Upper HA PHE 60 - HB3 ASN 65 3.53 20 0.88 1.03 ++++++++*+++++++++++ # peak 1781 # SUP 1.61 HA TYR 59 - HB3 ASN 65 # SUP 1.27 Upper HB2 ASP- 42 - HN LEU 45 5.20 6 0.20 0.85 + ++ ++* # peak 1875 # SUP 5.99 Upper HA THR 68 - HA HIS 69 4.03 20 0.59 0.60 +++++++++++*++++++++ # peak 1891 # SUP 4.42 Upper HA THR 68 - HB3 HIS 69 5.44 20 0.41 0.46 ++++++++++++++++++*+ # peak 1892 # SUP 4.33 Upper HA HIS 51 - HG LEU 66 3.87 11 0.39 0.98 ++++++ * + + ++ # peak 1897 # SUP 2.50 Upper QD1 LEU 66 - HN HIS 69 3.98 20 0.62 0.98 +++++++++++*++++++++ # peak 1910 # SUP 5.90 Upper HA ARG+ 58 - HG LEU 79 4.22 9 0.33 0.84 +* + + +++ + + # peak 1918 # SUP 2.52 Upper HN TYR 59 - HG LEU 79 4.49 15 0.61 1.12 +++*++++ + +++++ + # peak 1920 # SUP 2.91 HN LYS+ 77 - HG LEU 79 # SUP 1.15 HE1 HIS 75 - HG LEU 79 # SUP 0.98 Upper HG3 ARG+ 52 - HB2 LEU 79 3.74 6 0.18 0.64 + + + * + + # peak 1957 # SUP 7.02 Upper HA SER 63 - HB2 LEU 66 4.56 9 0.22 0.66 ++ + ++ ++* + # peak 1966 # SUP 4.85 Upper QD2 LEU 45 - HA2 GLY 49 4.31 12 0.52 1.13 *++ + ++ + +++ ++ # peak 1998 # SUP 2.72 Upper HN ALA 55 - HB3 CYS 56 4.96 20 0.68 0.83 ++*+++++++++++++++++ # peak 2010 # SUP 4.20 Upper HA LYS+ 76 - QD2 LEU 79 4.02 8 0.38 1.21 + + + * + + ++ # peak 2110 # SUP 2.25 Upper HD3 ARG+ 52 - QD2 LEU 54 4.08 13 0.36 0.63 +++*++ ++ + ++++ # peak 2127 # SUP 1.77 HB2 LEU 45 - HD3 ARG+ 52 # SUP 0.58 Upper HG LEU 54 - HN ALA 55 4.59 13 0.54 0.95 ++++ ++ *++ ++ ++ # peak 2134 # SUP 6.06 Upper QD1 ILE 61 - HA ASP- 62 4.40 7 0.24 0.95 + + + +* ++ # peak 2160 # SUP 5.29 HA1 GLY 47 - QD1 ILE 61 # SUP 0.75 Upper HA LEU 66 - HA HIS 69 4.55 10 0.29 0.42 * ++ + + +++++ # peak 2178 # SUP 2.25 Upper HB2 SER 72 - HE1 HIS 75 4.88 17 0.56 1.04 ++++++ +++ ++++++*+ # peak 49 # SUP 0.95 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA HIS 75 - HE1 HIS 75 4.90 13 0.30 0.57 + *++++ ++++ +++ # peak 50 # SUP 1.08 Upper QD TYR 59 - HB2 LEU 79 4.11 19 0.76 1.06 +++++* +++++++++++++ # peak 91 # SUP 2.12 Upper HB3 TYR 59 - QD PHE 60 3.67 20 0.62 0.92 ++++++++++++*+++++++ # peak 109 # SUP 5.38 QD PHE 60 - HB2 HIS 69 # SUP 0.75 Upper QD PHE 60 - HB3 LEU 66 4.80 7 0.15 0.45 +*+ ++ + + # peak 110 # SUP 3.14 Upper QD PHE 60 - HB2 LEU 66 4.28 8 0.22 0.72 +++ + + + *+ # peak 112 # SUP 3.20 QD PHE 60 - QG2 ILE 61 # SUP 6.14 Upper QD PHE 60 - HN ASN 65 4.33 7 0.17 0.39 ++ ++ * + + # peak 116 # SUP 4.80 Upper QD1 LEU 66 - QD PHE 70 4.11 6 0.16 0.50 ++ + +*+ # peak 141 # SUP 4.58 Upper QE PHE 60 - HB2 HIS 69 4.32 7 0.20 0.55 *++ ++ + + # peak 154 # SUP 1.50 HB3 TYR 59 - QE PHE 60 # SUP 6.31 Upper QE PHE 60 - QD1 ILE 61 4.16 14 0.43 0.90 + ++++*++ ++++++ # peak 157 # SUP 5.29 QE PHE 60 - HG LEU 66 # SUP 2.87 Upper HA PHE 70 - HZ PHE 70 4.91 20 1.28 1.31 ++++*+++++++++++++++ # peak 178 # SUP 4.69 HA LYS+ 67 - HZ PHE 70 # SUP 4.27 HA THR 68 - HZ PHE 70 # SUP 4.04 Upper QD1 LEU 66 - HZ PHE 70 4.35 9 0.47 1.52 ++ + +* +++ + # peak 182 # SUP 4.14 Upper HA2 GLY 49 - QE TYR 59 4.20 9 0.30 0.80 + + +++ +* + + # peak 220 # SUP 3.79 Angle PHI PHE 41 238.00 286.00 9 4.68 10.14 + ++ *+++ ++ Angle PSI ARG+ 52 129.00 163.00 9 4.31 9.86 +++ + *+ + ++ Angle PHI LEU 54 289.00 309.00 11 4.94 13.06 *++ + ++ + + + ++ Angle PHI ALA 55 283.00 303.00 18 11.52 17.39 +++*++++++ ++++ ++++ Angle PSI ALA 55 318.00 342.00 13 6.10 12.36 +++*+ + + ++ + +++ Angle PHI TYR 59 206.00 254.00 20 14.97 26.37 +++++++++++*++++++++ Angle PSI PHE 60 142.00 176.00 13 7.76 16.07 + ++ ++++ +++*++ Angle PHI THR 64 280.00 300.00 12 7.03 12.73 ++ + ++ ++++ *++ Angle PSI THR 64 309.00 329.00 20 11.66 15.69 ++++++++++++*+++++++ Angle PHI ASN 65 287.00 307.00 9 4.52 11.30 ++ + + +++ +* Angle PHI LEU 66 285.00 305.00 14 13.21 29.82 + +++++++ *+++++ Angle PHI LYS+ 67 285.00 305.00 11 5.17 10.19 ++++++ + * + ++ Angle PHI THR 68 284.00 304.00 14 9.44 15.84 ++++*+ + ++++ +++ Angle PSI THR 68 309.00 329.00 9 6.48 13.17 +* + ++ +++ + Angle PHI HIS 69 285.00 305.00 20 10.62 13.61 ++++++++++++++*+++++ Angle PHI PHE 70 266.00 302.00 20 14.93 17.60 ++++++++++++++++*+++ Angle PSI PHE 70 329.00 5.00 15 6.21 10.60 +++++++ + + +++++* Angle PHI LYS+ 76 285.00 305.00 11 5.54 11.09 ++ *+ + + + ++++ Angle PSI LYS+ 77 308.00 328.00 8 4.00 10.85 + + + + *+ ++ 75 violated distance constraints. 19 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.66 +/- 0.17 A (0.40..1.05 A) Average heavy atom RMSD to mean : 1.20 +/- 0.17 A (0.97..1.73 A)