Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.60 18 34.3 1.33 10 14.5 0.32 18 268.4 37.25 2 28.65 14 31.4 1.65 16 15.8 0.40 21 295.2 25.43 3 30.74 21 33.9 1.54 16 15.7 0.38 21 239.6 30.28 4 30.94 17 35.7 1.44 20 16.0 0.42 15 228.2 35.95 5 31.22 17 35.8 1.45 20 15.8 0.55 14 215.7 33.41 6 32.10 20 33.9 1.70 21 15.5 0.38 23 294.6 21.91 7 32.52 19 37.7 1.19 18 16.0 0.36 19 265.1 42.55 8 33.32 13 29.9 1.27 30 20.7 0.46 25 348.0 40.86 9 33.74 18 37.9 1.46 24 18.9 0.44 18 242.3 33.18 10 33.76 22 35.3 1.43 25 18.5 0.39 19 225.8 34.03 11 33.90 16 35.3 1.48 17 17.3 0.73 18 238.1 34.23 12 34.05 16 39.6 1.51 27 20.3 0.60 19 216.2 30.64 13 34.40 19 35.4 1.54 22 17.9 0.51 19 257.5 30.11 14 34.43 19 35.1 1.39 19 16.5 0.50 28 358.7 35.64 15 34.75 19 37.2 1.47 24 18.6 0.46 22 262.4 33.00 16 34.86 20 36.2 1.66 25 20.7 0.44 18 226.1 23.55 17 34.91 21 35.4 1.61 15 13.8 0.39 22 304.4 30.96 18 35.11 20 36.1 1.32 19 18.1 0.40 20 306.9 41.52 19 35.49 16 35.6 1.57 15 17.1 0.50 26 327.0 27.85 20 35.58 18 35.5 1.35 31 22.4 0.83 23 244.9 36.61 Ave 33.15 18 35.4 1.47 21 17.5 0.47 20 268.3 32.95 +/- 2.07 2 2.1 0.13 5 2.2 0.12 3 42.4 5.46 Min 28.60 13 29.9 1.19 10 13.8 0.32 14 215.7 21.91 Max 35.58 22 39.6 1.70 31 22.4 0.83 28 358.7 42.55 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 4.34 9 0.55 1.36 + ++ + ++ ++ * # peak 24 # SUP 2.08 HN ALA 55 - HB3 LEU 79 # SUP 0.22 Upper QG2 THR 68 - HN PHE 70 4.11 8 0.35 0.83 + ++ + +++ * # peak 242 # SUP 2.46 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HG3 ARG+ 71 - HN LYS+ 73 4.62 7 0.51 1.35 + * + + ++ + # peak 407 # SUP 1.70 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.27 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.11 Upper HA TYR 59 - HN ILE 61 4.09 20 1.46 1.70 +++++*++++++++++++++ # peak 455 # SUP 5.60 Upper HB3 TYR 59 - HN ILE 61 4.63 7 0.41 0.93 ++ * ++++ # peak 461 # SUP 4.50 Upper QD1 LEU 66 - HN HIS 69 3.07 12 0.63 1.04 + +++ ++ ++ ++ + * # peak 494 # SUP 2.42 Upper HG3 ARG+ 78 - HN LYS+ 80 3.97 15 0.80 1.30 ++ ++++++++++ * ++ # peak 551 # SUP 3.05 HG3 PRO 43 - HN LYS+ 80 # SUP 0.10 Upper HG2 LYS+ 77 - HN LEU 79 3.79 17 0.87 1.40 + +++++ *+++ +++++++ # peak 578 # SUP 2.36 Upper HN GLY 47 - HA1 GLY 49 5.31 12 0.60 1.24 + +++ + + +++ *+ + # peak 707 # SUP 1.00 Upper HN LEU 66 - QD1 LEU 66 2.93 11 0.52 1.11 +*++ ++ + ++ + + # peak 722 # SUP 6.89 Upper HA LEU 54 - HG3 ARG+ 78 2.93 12 0.67 1.47 + +++++ + *++ + + # peak 238 # SUP 2.08 HG3 ARG+ 78 - HA GLN 81 # SUP 0.42 HG3 PRO 43 - HA GLN 81 # SUP 0.02 HB3 PRO 43 - HA GLN 81 # SUP 0.31 Upper HA LEU 66 - HB3 LYS+ 67 4.58 20 0.97 1.11 ++*+++++++++++++++++ # peak 944 # SUP 5.77 Upper QD2 LEU 66 - HB3 LYS+ 67 4.60 6 0.36 1.00 + * + ++ + # peak 1167 # SUP 5.16 Upper HA LEU 54 - HG3 ARG+ 71 3.35 6 0.51 1.46 + + +* + + # peak 1349 # SUP 3.28 Upper HA LEU 79 - HA LYS+ 80 3.82 17 0.71 0.85 +*+++++++++++ ++++ # peak 1405 # SUP 5.19 HA LEU 79 - HA GLN 81 # SUP 2.17 HA LEU 54 - HA LEU 79 # SUP 0.35 Upper HA PHE 70 - HG3 ARG+ 71 4.77 7 0.57 1.09 ++ ++ ++* # peak 1504 # SUP 4.45 HB3 LYS+ 67 - HA PHE 70 # SUP 1.50 Upper HG12 ILE 61 - HA ASP- 62 5.01 9 0.51 1.44 ++ + + + +++* # peak 1583 # SUP 3.84 Upper HA TYR 59 - HG13 ILE 61 5.39 16 0.93 1.27 +++ +++*++ +++++++ # peak 1588 # SUP 3.14 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.40 10 0.56 1.19 + ++++ + +* + + # peak 1731 # SUP 3.46 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 0.57 Upper HB3 ASP- 44 - HG LEU 50 5.06 7 0.44 1.07 + +* + + + + # peak 1768 # SUP 1.11 HG LEU 50 - HB3 TYR 59 # SUP 0.53 HB2 ARG+ 52 - HB3 TYR 59 # SUP 0.17 Upper HD2 ARG+ 58 - HB2 TYR 59 3.26 9 0.47 1.06 + + + +++++* # peak 1772 # SUP 4.46 HB2 TYR 59 - HB2 PHE 60 # SUP 3.97 HB2 TYR 59 - HB3 ASP- 62 # SUP 0.82 Upper HD2 ARG+ 58 - HB3 TYR 59 3.45 7 0.47 0.92 ++ * + + ++ # peak 1773 # SUP 4.67 HB3 TYR 59 - HB3 ASP- 62 # SUP 1.80 HB3 TYR 59 - HB2 PHE 60 # SUP 5.09 HB2 CYS 53 - HB3 TYR 59 # SUP 0.16 Angle PHI PHE 41 238.00 286.00 7 3.71 10.81 ++ + * + + + Angle PSI PHE 41 114.00 136.00 10 5.66 13.89 *+ + + +++ ++ + Angle PHI ASP- 42 231.00 279.00 7 4.17 18.22 *+ + + +++ Angle PSI PRO 46 122.00 150.00 11 6.10 15.72 +*+ ++++ ++ ++ Angle PHI HIS 51 235.00 277.00 6 2.97 16.33 + + * + + + Angle PSI HIS 51 112.00 150.00 14 7.11 18.89 ++++ +++ +++ ++ * + Angle PHI ARG+ 52 206.00 254.00 7 2.65 9.29 + *++ ++ + Angle PSI ARG+ 52 129.00 163.00 13 6.12 13.55 ++ +++ + ++ ++ *++ Angle PHI CYS 53 265.00 307.00 11 6.10 12.60 ++ * ++ + ++ + ++ Angle PSI CYS 53 118.00 150.00 12 10.89 31.17 ++ + ++ + +* ++++ Angle PHI LEU 54 289.00 309.00 6 6.09 20.60 + + + * + + Angle PSI LEU 54 313.00 343.00 7 3.49 12.32 + + ++ +* + Angle PHI ALA 55 283.00 303.00 9 5.61 13.92 + ++ + ++ +*+ Angle PHI ARG+ 58 210.00 254.00 14 7.02 14.54 +++ ++++ + +++ * ++ Angle PHI TYR 59 206.00 254.00 6 3.25 13.59 + ++ +* + Angle PSI TYR 59 122.00 168.00 20 12.44 19.63 +++*++++++++++++++++ Angle PSI PHE 60 142.00 176.00 20 32.54 42.55 ++++++*+++++++++++++ Angle PSI ASN 65 309.00 335.00 11 6.24 23.76 ++ +++ + ++++ * Angle PHI LEU 66 285.00 305.00 15 7.94 17.72 ++ ++++++ ++++ + *+ Angle PSI LEU 66 307.00 327.00 8 3.67 7.72 ++ + * + + + + Angle PSI THR 68 309.00 329.00 7 4.52 9.89 + + ++ *++ Angle PHI HIS 69 285.00 305.00 6 3.80 13.17 +* ++ + + Angle PSI HIS 69 311.00 331.00 11 5.90 22.62 ++ + + + *+++++ Angle PHI PHE 70 266.00 302.00 6 3.59 11.53 + ++ + + * Angle PHI LYS+ 73 291.00 311.00 8 5.09 23.57 * ++ ++ ++ + Angle PSI LYS+ 73 314.00 334.00 6 3.79 13.93 + + + + *+ Angle PHI ASP- 74 285.00 305.00 12 6.56 15.78 + +++ + + ++ ++*+ Angle PSI ASP- 74 308.00 328.00 8 4.54 14.30 + *++ + + ++ Angle PHI HIS 75 286.00 306.00 8 3.89 13.32 + + +++* ++ Angle PSI HIS 75 304.00 324.00 7 5.83 29.22 + + + + + * + Angle PHI LYS+ 76 285.00 305.00 10 6.31 15.03 + +* + + +++++ Angle PSI LYS+ 76 310.00 330.00 12 7.46 27.38 + +++ ++++ * + + + Angle PHI LYS+ 77 285.00 305.00 10 7.53 20.19 +++ + + +* + + + Angle PSI LYS+ 77 308.00 328.00 11 8.32 20.82 ++ + +*+ + + + ++ Angle PSI ARG+ 78 312.00 332.00 13 8.31 25.43 * +++++ +++ ++ ++ Angle PHI LEU 79 285.00 305.00 7 4.39 15.57 * + + + + + + Angle PSI LEU 79 310.00 330.00 13 7.00 17.98 + *++ +++++ ++ ++ 22 violated distance constraints. 37 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.54 +/- 0.59 A (2.58..4.70 A) Average heavy atom RMSD to mean : 4.19 +/- 0.56 A (3.36..5.39 A)