Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 45.30 13 45.0 1.57 32 23.4 0.64 24 293.9 30.21 2 45.53 13 43.4 1.54 26 23.5 0.49 21 336.7 37.64 3 47.80 12 52.0 1.76 21 17.6 0.47 23 334.0 46.47 4 48.52 15 51.6 1.42 28 23.6 0.43 22 293.7 35.18 5 48.87 14 51.6 1.51 32 24.7 0.45 19 247.3 41.23 6 51.41 12 51.6 1.62 37 25.6 0.42 20 287.3 34.08 7 53.33 10 49.1 2.10 38 24.2 0.46 27 394.3 43.21 8 53.40 12 50.0 1.81 21 21.4 0.61 26 392.2 43.86 9 53.99 17 52.6 1.54 37 26.2 0.52 20 296.6 30.33 10 54.24 12 51.3 1.64 41 28.0 0.56 22 301.7 58.66 11 54.85 13 51.1 2.28 36 24.6 0.60 22 315.8 32.82 12 55.78 13 57.4 1.78 34 24.8 0.51 22 296.3 36.59 13 56.04 13 54.0 2.00 39 25.9 0.62 20 316.8 48.45 14 56.38 13 52.9 1.38 43 28.8 0.63 29 375.6 42.56 15 56.89 17 57.1 1.59 32 25.7 0.42 24 317.7 34.27 16 57.46 15 49.9 1.38 48 30.3 0.48 22 349.7 44.22 17 57.62 15 54.7 1.86 27 23.3 0.52 17 330.0 61.04 18 57.76 15 52.2 1.90 27 21.1 0.48 22 300.7 56.87 19 57.79 16 54.8 1.86 29 26.0 0.64 20 311.9 42.61 20 58.36 14 54.9 1.78 50 33.4 0.67 24 307.7 33.35 Ave 53.57 14 51.9 1.72 34 25.1 0.53 22 320.0 41.68 +/- 4.13 2 3.3 0.23 8 3.3 0.08 3 35.4 8.90 Min 45.30 10 43.4 1.38 21 17.6 0.42 17 247.3 30.21 Max 58.36 17 57.4 2.28 50 33.4 0.67 29 394.3 61.04 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 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 4.42 10 0.77 1.74 ++ ++* +++ + + # peak 325 # SUP 6.38 HG3 PRO 46 - HN PHE 60 # SUP 0.69 HB ILE 61 - HN ASP- 74 # SUP 0.09 Upper HA TYR 59 - HN ILE 61 4.06 18 1.36 2.28 +++++++++ *+++++ +++ # peak 455 # SUP 6.91 Upper HN ALA 57 - HB2 PHE 60 5.22 9 0.88 1.81 +++ +++ + + * # peak 480 # SUP 1.89 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper QD1 LEU 66 - HN HIS 69 3.05 14 0.96 1.54 + ++ ++*+++++ +++ # peak 494 # SUP 4.90 Upper HG3 ARG+ 78 - HN LYS+ 80 3.94 13 1.01 1.50 ++ ++*+++ +++++ # peak 551 # SUP 3.45 HG3 PRO 46 - HN LYS+ 80 # SUP 0.02 HG3 PRO 43 - HN LYS+ 80 # SUP 0.02 HB3 PRO 43 - HN LYS+ 80 # SUP 0.02 HB ILE 61 - HN LYS+ 80 # SUP 0.02 Upper HG2 LYS+ 77 - HN LEU 79 3.76 8 0.61 1.25 ++ ++ +*+ + # peak 578 # SUP 2.30 QB ALA 57 - HN LEU 79 # SUP 0.35 Upper HN TYR 59 - HB2 PHE 60 4.82 8 0.65 1.78 ++ + * +++ + # peak 821 # SUP 8.80 HB3 HIS 51 - HN TYR 59 # SUP 0.62 Upper HA TYR 59 - HN ASP- 62 5.11 6 0.63 2.10 + * + ++ + # peak 887 # SUP 6.54 Upper HN HIS 69 - HZ PHE 70 4.98 13 1.01 1.33 ++++ + +++ + * +++ # peak 1234 # SUP 4.02 Upper HA LEU 66 - HB3 LYS+ 67 4.49 15 0.96 1.15 ++ ++ ++*+ +++++++ # peak 944 # SUP 5.68 HA LEU 66 - HG3 ARG+ 71 # SUP 0.32 Upper HA PHE 70 - QE PHE 70 3.59 9 0.87 0.95 + *++ ++ ++ + # peak 1512 # SUP 5.39 Upper HA PHE 70 - HZ PHE 70 5.16 19 0.97 1.08 +++++++ ++++++*+++++ # peak 1516 # SUP 4.60 Upper HG12 ILE 61 - HA ASP- 62 4.91 6 0.65 1.87 ++ + + + * # peak 1583 # SUP 4.30 HG12 ILE 61 - HA HIS 75 # SUP 0.02 Upper HA TYR 59 - HG13 ILE 61 5.28 13 1.00 2.00 ++ +++ +++ * ++++ # peak 1588 # SUP 4.09 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.31 9 0.79 1.62 * ++ ++ + + ++ # peak 1731 # SUP 3.63 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.41 HB3 LYS+ 67 - HG2 ARG+ 78 # SUP 0.02 Upper HB3 TYR 59 - HB2 PHE 60 3.38 7 0.56 1.30 + + + + ++* # peak 1773 # SUP 9.79 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.57 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.68 HB2 CYS 53 - HB3 TYR 59 # SUP 1.09 Upper HB2 LEU 54 - HG3 ARG+ 71 3.01 9 0.84 1.64 + ++*+ + +++ # peak 713 # SUP 4.37 HB3 LEU 54 - HG3 ARG+ 71 # SUP 4.19 QG2 ILE 61 - HN LEU 66 # SUP 2.68 Upper QD PHE 60 - HN ASN 65 3.68 6 0.50 1.28 + +++ + * # peak 1353 # SUP 4.11 QD1 LEU 54 - HG3 ARG+ 71 # SUP 1.52 QD1 LEU 54 - HB3 LYS+ 67 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 12 6.29 17.06 ++++++ +* + + ++ Angle PSI PHE 41 114.00 136.00 8 6.10 25.23 + +*+ + + ++ Angle PSI PRO 46 122.00 150.00 9 4.90 13.38 ++ ++* ++ + + Angle PSI HIS 51 112.00 150.00 12 7.49 17.76 + +++ +++ + ++* + Angle PSI ARG+ 52 129.00 163.00 10 6.16 25.36 + ++++ ++ * ++ Angle PSI CYS 53 118.00 150.00 6 3.91 12.85 + ++* + + Angle PHI ALA 55 283.00 303.00 6 4.93 18.84 *++++ + Angle PHI ARG+ 58 210.00 254.00 7 4.68 15.54 + + + + + + * Angle PSI ARG+ 58 142.00 170.00 9 5.85 17.95 + + +++ ++*+ Angle PHI TYR 59 206.00 254.00 14 10.93 35.74 +++ +* ++++++ +++ Angle PSI TYR 59 122.00 168.00 18 17.11 37.88 +++++ +*+++++++++++ Angle PHI PHE 60 220.00 256.00 10 5.98 20.18 ++ + + * ++ + ++ Angle PSI PHE 60 142.00 176.00 20 41.22 61.04 ++++++++++++++++*+++ Angle PHI THR 64 280.00 300.00 13 7.44 15.19 + ++ ++ +++*++ ++ Angle PSI THR 64 309.00 329.00 13 9.21 28.67 + + +++++ *+ + + ++ Angle PHI ASN 65 287.00 307.00 10 5.50 12.59 + ++ ++*++ ++ Angle PSI ASN 65 309.00 335.00 6 7.43 43.21 + + *+ ++ Angle PHI LEU 66 285.00 305.00 9 5.51 16.83 * ++ + ++ + ++ Angle PSI LEU 66 307.00 327.00 12 6.37 16.62 ++ ++*+ ++++ + + Angle PHI LYS+ 67 285.00 305.00 7 4.55 13.39 + *+ ++ + + Angle PSI THR 68 309.00 329.00 15 6.90 11.30 + +* ++++++ +++++ + Angle PHI HIS 69 285.00 305.00 19 10.75 22.03 ++++++ *++++++++++++ Angle PSI HIS 69 311.00 331.00 12 6.85 18.69 + +++*++ ++++ + Angle PSI PHE 70 329.00 5.00 7 5.97 40.38 ++ + + + * + Angle PHI LYS+ 73 291.00 311.00 6 4.57 14.42 + + + +* + Angle PHI ASP- 74 285.00 305.00 11 5.29 10.03 ++ ++* +++ +++ Angle PSI ASP- 74 308.00 328.00 6 5.25 22.61 ++ * + + + Angle PHI LYS+ 76 285.00 305.00 6 3.92 11.42 + + + + * + Angle PSI LYS+ 76 310.00 330.00 14 6.96 13.67 ++++ *++++ ++ +++ Angle PSI LYS+ 77 308.00 328.00 16 9.55 18.42 ++++++ +++*++ + ++ + Angle PHI ARG+ 78 287.00 307.00 8 4.63 13.96 + + + ++ ++ * Angle PSI ARG+ 78 312.00 332.00 11 8.86 42.01 ++++++ ++ ++* Angle PHI LEU 79 285.00 305.00 12 7.73 18.17 +* + ++ + +++ + + + Angle PSI LEU 79 310.00 330.00 18 12.10 31.20 +*+++++++++++ + ++++ Angle PHI LYS+ 80 286.00 306.00 6 4.13 20.20 *++ + ++ Angle PHI GLN 81 282.00 302.00 7 4.44 14.09 + ++ + ++ * 18 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.88 +/- 0.78 A (2.68..5.26 A) Average heavy atom RMSD to mean : 4.48 +/- 0.79 A (3.22..6.08 A)