Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 21.96 37 28.0 1.20 19 16.1 0.38 19 248.5 17.08 2 22.48 40 28.2 1.19 20 18.6 0.50 20 235.0 17.72 3 23.17 38 27.7 1.30 24 18.4 0.37 18 249.4 17.89 4 24.23 45 29.7 1.23 28 19.8 0.41 15 213.2 16.73 5 24.33 34 29.1 1.41 28 22.1 0.40 23 273.8 18.96 6 24.41 40 28.1 1.10 24 20.9 0.53 18 272.3 22.65 7 24.56 38 29.4 1.21 28 22.0 0.52 21 261.4 20.60 8 25.26 40 29.5 1.32 26 22.3 0.49 15 217.0 20.90 9 25.54 39 30.0 1.24 33 22.3 0.50 20 239.9 16.59 10 26.05 36 31.7 1.45 27 21.2 0.41 16 230.1 21.24 11 27.03 43 31.6 1.19 31 23.6 0.34 19 231.8 16.19 12 27.08 42 31.2 1.29 28 22.4 0.45 19 229.6 17.23 13 27.21 41 31.6 1.30 29 21.6 0.46 21 228.4 16.04 14 27.37 47 33.9 1.16 31 22.2 0.38 20 210.5 16.64 15 27.45 37 30.0 1.39 24 20.1 0.48 25 311.8 21.74 16 27.59 43 32.0 1.25 33 23.3 0.70 16 211.4 16.17 17 27.83 47 33.6 1.44 30 22.5 0.43 12 198.5 18.78 18 28.23 46 31.7 1.13 39 24.8 0.46 14 253.3 21.23 19 28.28 44 33.1 1.30 36 23.6 0.69 14 201.6 13.86 20 28.35 47 33.7 1.16 36 24.5 0.66 19 224.7 17.07 Ave 25.92 41 30.7 1.26 29 21.6 0.48 18 237.1 18.27 +/- 1.96 4 1.9 0.10 5 2.1 0.10 3 27.2 2.32 Min 21.96 34 27.7 1.10 19 16.1 0.34 12 198.5 13.86 Max 28.35 47 33.9 1.45 39 24.8 0.70 25 311.8 22.65 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 - QE PHE 60 4.71 6 0.19 0.52 * + ++ + + # peak 319 # SUP 4.87 Upper HN PHE 60 - HN ASN 65 4.79 15 0.49 1.15 ++++ +++ + *++++++ # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 4.79 15 0.35 0.75 +++ + ++++ +++* +++ # peak 325 # SUP 5.34 HG3 PRO 46 - HN PHE 60 # SUP 0.89 Upper HN LEU 54 - HG3 ARG+ 71 4.27 8 0.26 0.68 + ++ ++ + * + # peak 393 # SUP 1.39 Upper HN ILE 61 - HG13 ILE 61 4.26 12 0.29 0.39 ++ ++ ++++ *++ + # peak 456 # SUP 8.05 Upper HB3 TYR 59 - HN ILE 61 4.81 20 0.56 0.91 +++++++++++*++++++++ # peak 461 # SUP 4.17 Upper QD2 LEU 54 - HN ALA 57 4.85 10 0.34 0.76 +++ + * + ++ ++ # peak 476 # SUP 0.99 Upper HN HIS 69 - HZ PHE 70 5.19 18 0.52 0.75 +++++++++++++++ +*+ # peak 495 # SUP 3.31 Upper HN HIS 75 - HB3 LYS+ 76 3.65 20 0.53 0.82 ++++++++++++++++++*+ # peak 519 # SUP 4.97 HN HIS 75 - HB3 LYS+ 77 # SUP 3.36 HB3 LYS+ 67 - HN HIS 75 # SUP 2.07 Upper HG3 ARG+ 78 - HN LYS+ 80 5.07 6 0.21 0.64 * + + + ++ # peak 551 # SUP 3.22 Upper HG2 LYS+ 77 - HN LEU 79 3.88 20 0.43 0.53 *+++++++++++++++++++ # peak 578 # SUP 2.44 Upper HG3 ARG+ 78 - HN LEU 79 4.50 17 0.52 0.80 ++*++ ++ +++ +++++++ # peak 582 # SUP 6.86 Upper HB2 SER 72 - HN LYS+ 76 5.41 11 0.33 0.71 + ++ + + * + ++++ # peak 619 # SUP 3.09 Upper HN HIS 69 - HN SER 72 5.02 20 0.53 0.71 +++++*++++++++++++++ # peak 632 # SUP 1.65 Upper HN ARG+ 58 - HG3 ARG+ 58 3.91 6 0.14 0.43 + + + *+ + # peak 651 # SUP 3.62 Upper HB3 ASP- 62 - HN SER 63 3.63 9 0.27 0.48 + + + +*+ +++ # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.02 Upper HB THR 64 - HN LEU 66 4.96 8 0.23 0.48 ++ * +++++ # peak 724 # SUP 2.26 HN LEU 66 - HB THR 68 # SUP 2.13 Upper HN ARG+ 52 - HG LEU 66 4.21 6 0.27 0.63 ++ + * ++ # peak 737 # SUP 1.96 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 3.76 19 0.57 0.81 +++++++++* +++++++++ # peak 741 # SUP 3.61 Upper HB3 PHE 41 - HN ARG+ 52 4.82 6 0.18 0.57 + + *++ + # peak 745 # SUP 1.63 HB2 PHE 41 - HN ARG+ 52 # SUP 0.75 HN ARG+ 52 - HB2 PHE 60 # SUP 1.14 Upper HN ARG+ 52 - HA TYR 59 4.70 17 0.59 0.82 ++* ++++++ ++++++++ # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.27 17 0.63 0.94 ++*++++++++++ ++++ # peak 755 # SUP 2.51 HN CYS 53 - HG2 ARG+ 78 # SUP 2.12 Upper HG LEU 54 - HN ALA 55 4.47 11 0.32 0.91 + + ++++ +*+ ++ # peak 799 # SUP 5.55 Upper HN TYR 59 - HB2 PHE 60 5.03 20 0.93 1.15 ++++++++++++++++++*+ # peak 821 # SUP 7.85 Upper HA TYR 59 - HN ASP- 62 4.98 7 0.25 0.77 ++ + +++ * # peak 887 # SUP 3.51 Upper QD PHE 60 - HN ASP- 62 4.97 6 0.20 0.44 * ++ + + + # peak 888 # SUP 6.06 Upper QG2 THR 64 - HA THR 68 3.07 9 0.29 0.48 +++++ + + * + # peak 19 # SUP 1.55 QG2 THR 64 - HA LYS+ 67 # SUP 1.13 Upper HA LYS+ 80 - HD3 LYS+ 80 3.53 7 0.27 0.91 + + ++* + + # peak 218 # SUP 5.40 Upper HA LEU 66 - HG LEU 66 3.93 10 0.16 0.33 ++*+++++++ # peak 241 # SUP 3.61 Upper HG LEU 45 - HA LEU 50 3.88 9 0.29 1.16 + ++* +++++ # peak 316 # SUP 4.67 Upper HA LYS+ 67 - HD3 LYS+ 67 4.02 6 0.15 0.39 * + ++ + + # peak 714 # SUP 5.10 Upper HG LEU 45 - HD2 ARG+ 52 4.10 6 0.25 0.84 + + * + + + # peak 822 # SUP 0.29 HG LEU 45 - HB2 TYR 59 # SUP 1.42 HG LEU 45 - HB2 PHE 60 # SUP 0.52 Upper HG3 LYS+ 73 - HE3 LYS+ 73 3.15 7 0.19 0.40 + ++ + * ++ # peak 838 # SUP 4.40 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.15 11 0.23 0.50 + ++++ + + ++* + # peak 843 # SUP 4.06 Upper HA LEU 54 - QD1 LEU 54 3.28 7 0.24 0.57 + + + + *++ # peak 848 # SUP 4.63 QD1 LEU 54 - HA ALA 55 # SUP 2.57 Upper QD1 LEU 54 - HG3 ARG+ 71 4.07 10 0.28 0.72 +++ + *++++ + # peak 877 # SUP 1.31 Upper QG2 ILE 61 - HA LEU 66 4.48 15 0.37 0.57 +++*+++++ +++ ++ + # peak 945 # SUP 1.46 Upper HD3 PRO 46 - HB2 ARG+ 52 4.62 11 0.29 0.62 + +++* + + + + + + # peak 955 # SUP 0.72 HD3 PRO 46 - HG LEU 50 # SUP 0.50 Upper HD2 PRO 46 - HB2 ARG+ 52 4.49 6 0.16 0.77 +++* ++ # peak 956 # SUP 0.71 HD2 PRO 46 - HG LEU 50 # SUP 0.50 Upper HB3 LEU 54 - HD3 ARG+ 71 2.40 12 0.42 1.29 ++++++++ + * ++ # peak 1135 # SUP 1.85 HB2 LEU 54 - HD3 ARG+ 71 # SUP 2.17 Upper HB2 ARG+ 52 - HG2 ARG+ 78 4.70 8 0.23 0.66 + * + ++ ++ + # peak 1201 # SUP 1.83 HB2 ARG+ 52 - QB ALA 55 # SUP 1.29 HB2 ARG+ 52 - HB2 LEU 79 # SUP 0.16 Upper HA ARG+ 52 - HG2 ARG+ 78 4.31 12 0.35 0.67 + + + ++* ++ ++ ++ # peak 1210 # SUP 1.82 HA ARG+ 52 - QB ALA 55 # SUP 1.40 Upper HG LEU 45 - HB3 LEU 50 4.61 9 0.28 0.81 ++ + ++ * +++ # peak 1256 # SUP 3.75 Upper HA LEU 50 - QD1 LEU 50 3.49 15 0.34 0.61 ++ + +*+ ++++ +++++ # peak 1266 # SUP 6.25 Upper HG LEU 45 - QD1 LEU 50 4.41 9 0.32 0.96 + ++ + + + *++ # peak 1341 # SUP 3.75 Upper HA TYR 59 - HB2 PHE 60 4.05 7 0.22 0.42 ++* ++++ # peak 1400 # SUP 8.19 HA TYR 59 - HB3 PHE 60 # SUP 4.89 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 12 0.39 0.71 + ++ ++*++ + +++ # peak 1507 # SUP 2.32 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.25 Upper HB2 PHE 41 - QD TYR 59 5.50 8 0.22 0.82 +++ +* ++ + # peak 1614 # SUP 0.91 HB3 PHE 41 - QD PHE 60 # SUP 0.64 HB3 PHE 41 - QD TYR 59 # SUP 0.02 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 6 0.25 0.51 * + ++ ++ # peak 1705 # SUP 3.86 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.50 6 0.19 0.47 + ++ ++ * # peak 1731 # SUP 3.22 HB3 LYS+ 67 - HG2 ARG+ 78 # SUP 0.35 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 0.55 Upper HA LEU 45 - HB2 TYR 59 5.50 7 0.17 0.45 ++ + * +++ # peak 1779 # SUP 2.65 Upper HB2 SER 72 - HE1 HIS 75 5.50 14 0.51 1.18 + ++++ ++*++ ++++ # peak 49 # SUP 1.08 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA1 GLY 49 - QD TYR 59 4.92 9 0.37 1.01 * +++ +++++ # peak 85 # SUP 2.16 QD TYR 59 - HA ILE 61 # SUP 0.50 Upper QE PHE 60 - HN LEU 66 4.60 20 1.26 1.45 +++++++++*++++++++++ # peak 148 # SUP 3.24 QE PHE 60 - HN ARG+ 71 # SUP 0.21 Upper QE PHE 60 - HG LEU 66 4.77 11 0.32 0.90 +* ++++ + + + + + # peak 157 # SUP 3.09 QE PHE 60 - QD1 ILE 61 # SUP 3.75 Upper HB2 PHE 60 - QE PHE 70 4.03 19 0.56 0.94 ++++++ +++++++++++*+ # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.63 Upper QD TYR 59 - HZ PHE 70 5.21 15 0.47 1.02 + ++ ++ +++*+ ++++ + # peak 175 # SUP 1.14 Upper HA1 GLY 49 - QE TYR 59 4.71 8 0.30 1.11 + ++ ++++* # peak 219 # SUP 3.56 Angle PSI PHE 41 114.00 136.00 9 5.32 11.70 + + ++ + ++ * + Angle PSI HIS 51 112.00 150.00 7 4.03 16.17 ++ + + * ++ Angle PSI ARG+ 52 129.00 163.00 6 3.31 12.85 ++ * + ++ Angle PSI CYS 53 118.00 150.00 6 3.04 9.14 *++ ++ + Angle PSI LEU 54 313.00 343.00 7 4.65 15.73 + + ++ +* + Angle PHI ALA 55 283.00 303.00 10 7.07 15.63 + + *++ +++ ++ Angle PSI ALA 55 318.00 342.00 6 3.53 10.51 + * + + + + Angle PSI PHE 60 142.00 176.00 20 14.71 20.21 +++++*++++++++++++++ Angle PHI THR 64 280.00 300.00 15 7.85 15.12 +++++*++++++ +++ Angle PSI THR 64 309.00 329.00 19 14.01 20.90 +++++++*++++++++++ + Angle PHI ASN 65 287.00 307.00 18 10.25 15.43 ++++++++*++++ ++++ + Angle PSI LYS+ 67 317.00 337.00 8 4.70 10.52 + + + + + + + * Angle PSI THR 68 309.00 329.00 20 11.25 16.67 +++++*++++++++++++++ Angle PHI HIS 69 285.00 305.00 11 6.03 13.27 + +*++ + ++ +++ Angle PSI PHE 70 329.00 5.00 18 12.24 22.65 +++++*++++++++++++ Angle PHI ASP- 74 285.00 305.00 8 5.36 13.25 + + * + ++ ++ Angle PSI HIS 75 304.00 324.00 15 10.46 21.74 + ++++++++++ *+++ Angle PHI LYS+ 76 285.00 305.00 17 12.60 17.90 +++++++++++++ ++*+ Angle PHI ARG+ 78 287.00 307.00 8 4.16 10.05 ++ + ++++ * Angle PSI ARG+ 78 312.00 332.00 19 8.76 13.79 ++++++++++++++*+ +++ Angle PHI LEU 79 285.00 305.00 10 4.65 7.65 + + + + ++ +*+ + Angle PSI LEU 79 310.00 330.00 20 12.84 19.51 +++++++++*++++++++++ Angle PHI LYS+ 80 286.00 306.00 19 11.70 21.24 +++++++++*++++++ +++ 58 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.21 +/- 0.26 A (0.83..1.62 A) Average heavy atom RMSD to mean : 1.79 +/- 0.29 A (1.39..2.29 A)