Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.15 20 38.2 1.44 20 16.3 0.41 14 178.3 32.34 2 32.26 18 32.8 1.35 19 17.3 0.50 18 253.1 34.43 3 32.28 20 36.6 1.48 16 15.2 0.37 19 241.8 31.00 4 33.67 17 38.2 1.59 31 19.5 0.39 16 216.5 26.28 5 34.37 20 37.4 1.61 24 20.2 0.50 19 253.6 25.16 6 35.25 21 36.8 1.40 22 19.2 0.37 20 248.2 35.87 7 35.69 19 38.9 1.58 29 20.6 0.58 20 237.2 26.09 8 36.04 21 38.2 1.36 17 16.4 0.64 14 202.4 40.03 9 36.91 22 41.1 1.36 22 18.6 0.41 17 260.9 35.69 10 36.95 18 37.9 1.46 22 18.6 0.46 21 280.6 32.37 11 37.80 25 38.3 1.49 27 20.2 0.58 16 215.3 30.19 12 38.06 19 40.4 1.30 28 18.4 0.48 20 260.1 41.16 13 38.82 22 40.6 1.59 34 22.3 0.47 14 197.9 33.72 14 38.93 21 42.3 1.39 30 22.4 0.39 15 249.2 39.83 15 38.99 21 39.0 1.40 33 23.2 0.48 21 256.7 32.07 16 39.32 23 40.3 1.39 20 19.5 0.70 19 241.9 38.26 17 39.38 26 41.5 1.56 28 21.2 0.66 19 252.3 27.09 18 39.55 25 40.5 1.71 20 19.3 0.43 25 330.4 25.95 19 39.59 23 41.3 1.60 22 21.0 0.46 22 255.1 25.86 20 39.65 24 39.1 1.55 32 23.7 0.59 12 200.9 30.04 Ave 36.78 21 39.0 1.48 25 19.7 0.49 18 241.6 32.17 +/- 2.60 2 2.1 0.11 5 2.2 0.10 3 32.8 5.03 Min 32.15 17 32.8 1.30 16 15.2 0.37 12 178.3 25.16 Max 39.65 26 42.3 1.71 34 23.7 0.70 25 330.4 41.16 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB2 ARG+ 52 - HN ALA 55 4.36 7 0.61 1.24 + + ++ + + * # peak 24 # SUP 1.86 HN ALA 55 - HB3 LEU 79 # SUP 0.20 Upper HN PHE 60 - HB ILE 61 4.47 13 0.71 1.39 + +++++ +++*++ + # peak 325 # SUP 5.59 Upper HN LEU 54 - HG3 ARG+ 71 4.36 6 0.42 0.80 + + + + + * # peak 393 # SUP 2.89 Upper HG3 ARG+ 71 - HN LYS+ 73 4.63 13 0.83 1.59 ++ + ++ ++*++++ + # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.68 Upper HA TYR 59 - HN ILE 61 4.10 20 1.46 1.71 +++++++++++++++++*++ # peak 455 # SUP 5.59 Upper HB3 TYR 59 - HN ILE 61 4.64 9 0.55 0.97 ++ + + + * +++ # peak 461 # SUP 4.54 Upper QD1 LEU 66 - HN HIS 69 3.08 14 0.81 1.34 ++ +++++ *+++ + + + # peak 494 # SUP 2.43 Upper HG3 ARG+ 78 - HN LYS+ 80 3.98 17 0.82 1.37 +* +++++++++ ++++++ # peak 551 # SUP 2.83 Upper HG2 LYS+ 77 - HN LEU 79 3.80 12 0.67 1.22 + ++ + ++ +++ + +* # peak 578 # SUP 2.25 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN GLY 47 - HA1 GLY 49 5.33 10 0.54 0.87 *+ + + +++ ++ + # peak 707 # SUP 1.00 Upper HN LEU 66 - QD1 LEU 66 2.94 13 0.57 1.07 + * ++++ + ++ + +++ # peak 722 # SUP 6.90 Upper HA PRO 43 - HN LEU 45 4.82 6 0.40 1.00 + *+ + + + # peak 789 # SUP 1.89 Upper QD2 LEU 45 - HN GLY 49 2.94 6 0.42 1.01 + + + * ++ # peak 868 # SUP 1.66 Upper HN PHE 41 - HB3 LYS+ 77 4.55 10 0.67 1.34 ++ ++ + + +*+ + # peak 937 # SUP 1.87 HN PHE 41 - HB3 LYS+ 76 # SUP 0.40 Upper QD1 ILE 61 - HD22 ASN 65 4.73 8 0.35 0.81 +*++ + + ++ # peak 1060 # SUP 3.25 HD22 ASN 65 - HG LEU 66 # SUP 2.66 Upper HE ARG+ 58 - HB ILE 61 5.31 10 0.51 1.33 ++ *++ + + +++ # peak 1173 # SUP 2.17 HG3 PRO 46 - HE ARG+ 58 # SUP 0.18 Upper HE ARG+ 58 - HN ASP- 62 5.00 8 0.48 1.46 ++ + *++++ # peak 1334 # SUP 1.60 Upper HA GLU- 40 - HG3 ARG+ 78 3.25 9 0.60 1.35 + ++ + ++*++ # peak 277 # SUP 4.07 Upper HA LEU 66 - HB3 LYS+ 67 4.46 20 1.09 1.15 +++++++*++++++++++++ # peak 944 # SUP 5.79 Upper HG LEU 45 - HB3 LEU 50 3.22 6 0.41 1.25 + * ++ + + # peak 1256 # SUP 4.63 Upper HA LEU 79 - HA LYS+ 80 3.72 18 0.79 0.94 + ++++++++++++ +++*+ # peak 1405 # SUP 5.21 HA LEU 79 - HA GLN 81 # SUP 2.03 HA LEU 54 - HA LEU 79 # SUP 0.22 Upper HG12 ILE 61 - HA ASP- 62 4.88 17 0.73 1.03 +++++++ +*+ + ++++++ # peak 1583 # SUP 3.92 Upper HA TYR 59 - HG13 ILE 61 5.25 17 1.14 1.40 +++++*+ +++ + ++++++ # peak 1588 # SUP 3.10 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.29 9 0.48 1.02 *+ + + ++ ++ + # peak 1731 # SUP 3.57 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 0.79 Upper HD2 ARG+ 58 - HB2 TYR 59 3.18 14 0.58 1.07 +++ + ++ * +++++++ # peak 1772 # SUP 4.63 HB2 TYR 59 - HB2 PHE 60 # SUP 4.23 HB2 TYR 59 - HB3 ASP- 62 # SUP 0.68 Upper HD2 ARG+ 58 - HB3 TYR 59 3.36 10 0.57 0.93 * + + + ++++++ # peak 1773 # SUP 4.71 HB3 TYR 59 - HB2 PHE 60 # SUP 5.35 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.18 Upper HA TYR 59 - HB3 ASN 65 3.64 6 0.47 1.16 + + + *+ + # peak 1781 # SUP 1.33 Angle PHI PHE 41 238.00 286.00 10 4.74 12.37 + + *+ +++ + ++ Angle PSI PHE 41 114.00 136.00 8 5.07 17.17 + ++++++ * Angle PSI PRO 46 122.00 150.00 6 4.44 13.97 + * + + + + Angle PHI HIS 51 235.00 277.00 10 4.90 14.52 ++ + + +*++ ++ Angle PSI HIS 51 112.00 150.00 9 5.10 13.43 +++ * ++ + ++ Angle PSI ARG+ 52 129.00 163.00 8 5.28 22.52 * + + + +++ + Angle PHI CYS 53 265.00 307.00 10 6.42 16.48 ++++ + ++* + + Angle PHI TYR 59 206.00 254.00 6 3.00 11.61 * ++ ++ + Angle PSI TYR 59 122.00 168.00 17 11.03 19.86 +++++++ +++ ++*++++ Angle PHI PHE 60 220.00 256.00 7 6.00 17.05 + + +* + ++ Angle PSI PHE 60 142.00 176.00 20 31.87 41.16 +++++++++++*++++++++ Angle PSI THR 64 309.00 329.00 6 3.07 15.09 +++ + * + Angle PHI ASN 65 287.00 307.00 6 3.40 12.08 + + + *+ + Angle PSI ASN 65 309.00 335.00 6 4.42 24.70 + + + ++* Angle PHI LEU 66 285.00 305.00 10 5.89 14.51 ++++ + + + ++* Angle PSI THR 68 309.00 329.00 17 7.13 10.91 +++++++++ ++++++ +* Angle PHI HIS 69 285.00 305.00 9 4.90 15.38 + * + + +++++ Angle PSI HIS 69 311.00 331.00 16 7.99 14.25 ++++ +++++++ +* +++ Angle PHI LYS+ 73 291.00 311.00 6 3.64 9.71 ++ * + + + Angle PHI ASP- 74 285.00 305.00 10 5.33 14.25 ++ + + + ++*++ Angle PSI ASP- 74 308.00 328.00 7 2.96 8.89 +++* + + + Angle PHI HIS 75 286.00 306.00 9 4.24 16.05 * + + +++ + + + Angle PHI LYS+ 76 285.00 305.00 8 4.75 14.02 +*+++ + + + Angle PSI LYS+ 76 310.00 330.00 9 4.52 14.80 + + ++ + +* ++ Angle PSI LYS+ 77 308.00 328.00 14 10.35 22.80 ++++ +++*+ + + +++ Angle PHI ARG+ 78 287.00 307.00 12 7.38 20.93 + * ++ +++ + ++++ Angle PSI LEU 79 310.00 330.00 17 9.49 17.97 ++++++++ +* +++++ ++ Angle PHI LYS+ 80 286.00 306.00 6 3.25 9.67 + * ++ + + 27 violated distance constraints. 28 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.89 +/- 1.14 A (1.83..5.02 A) Average heavy atom RMSD to mean : 3.58 +/- 1.12 A (2.56..5.82 A)