Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.57 23 43.6 1.73 38 24.9 0.54 23 272.6 38.64 2 50.07 28 51.8 1.63 27 21.1 0.49 20 271.3 30.61 3 50.37 27 47.1 1.73 30 21.9 0.41 21 246.9 38.24 4 51.71 32 48.6 1.61 34 26.1 0.61 14 231.6 37.73 5 52.41 33 55.1 1.58 39 23.7 0.42 22 270.6 33.19 6 54.05 29 48.5 1.67 40 26.7 0.48 23 312.8 30.75 7 55.18 31 54.8 1.56 48 30.6 0.53 22 296.5 28.72 8 55.72 25 51.2 1.87 43 26.2 0.56 16 238.8 30.31 9 55.91 30 46.5 1.52 39 25.2 0.56 25 391.0 41.51 10 56.57 30 50.6 1.73 45 28.8 0.57 24 313.6 33.93 11 56.64 29 54.1 1.90 38 27.9 0.62 21 272.1 24.02 12 56.70 26 50.3 1.55 35 25.6 0.67 23 335.7 37.61 13 56.89 34 54.4 1.48 42 27.3 0.50 24 297.5 47.28 14 57.56 30 53.8 1.69 56 31.2 0.56 22 316.9 38.88 15 57.63 25 49.1 1.51 40 26.7 0.58 26 386.0 34.74 16 58.22 25 55.2 1.50 38 28.4 0.57 22 394.1 46.04 17 58.60 36 54.4 1.71 46 31.0 0.67 21 305.6 30.29 18 59.27 24 47.7 1.75 38 26.0 0.55 21 354.6 37.38 19 59.70 25 53.1 2.20 42 32.3 0.75 23 292.1 31.49 20 60.09 32 55.3 1.72 44 29.5 0.58 20 300.5 39.31 Ave 55.59 29 51.3 1.68 40 27.1 0.56 22 305.0 35.53 +/- 3.28 4 3.4 0.17 6 2.9 0.08 3 46.6 5.68 Min 48.57 23 43.6 1.48 27 21.1 0.41 14 231.6 24.02 Max 60.09 36 55.3 2.20 56 32.3 0.75 26 394.1 47.28 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 4.29 11 0.69 1.73 +++++++ * + ++ # peak 24 # SUP 1.99 HN ALA 55 - HB2 LEU 82 # SUP 0.75 HN ALA 55 - HB3 LEU 79 # SUP 0.22 Upper HN PHE 60 - HN ASN 65 5.35 10 0.52 1.27 + ++ ++ + * +++ # peak 324 # SUP 2.93 HN HIS 51 - HN PHE 60 # SUP 1.83 Upper HN PHE 60 - HB ILE 61 4.40 9 0.56 1.28 + ++++ *+ + + # peak 325 # SUP 5.77 HG3 PRO 46 - HN PHE 60 # SUP 0.79 Upper HN HIS 51 - HB3 TYR 59 5.04 9 0.59 1.35 *+ + + ++ ++ + # peak 439 # SUP 1.07 HN HIS 51 - HG3 GLN 81 # SUP 0.02 Upper HA TYR 59 - HN ILE 61 4.04 20 1.48 1.90 ++++++++++*+++++++++ # peak 455 # SUP 6.41 Upper HB3 TYR 59 - HN ILE 61 4.57 7 0.45 1.41 + +++ + +* # peak 461 # SUP 4.90 HN ILE 61 - HB2 HIS 69 # SUP 0.81 Upper QD1 LEU 66 - HN HIS 69 3.03 18 1.10 1.75 +++ +++++++++++++* + # peak 494 # SUP 4.77 Upper HN HIS 75 - HB3 LYS+ 76 3.67 7 0.53 0.75 + ++ + + + * # peak 519 # SUP 5.86 HN HIS 75 - HB3 LYS+ 77 # SUP 4.34 Upper HG3 ARG+ 78 - HN LYS+ 80 3.92 19 1.37 1.87 +++++++* +++++++++++ # peak 551 # SUP 3.03 Upper HG2 LYS+ 77 - HN LEU 79 3.74 13 0.76 1.40 ++++++ ++ *+ + + + # peak 578 # SUP 2.28 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN HIS 69 - HN SER 72 5.50 9 0.58 1.25 + + +*++ +++ # peak 632 # SUP 2.00 Upper HN GLY 47 - HA1 GLY 49 5.24 7 0.53 0.85 + * + + + ++ # peak 707 # SUP 1.82 HN GLY 47 - HA ILE 61 # SUP 0.37 Upper HN ARG+ 52 - HA TYR 59 4.74 15 0.87 1.55 ++ +++++*++++ +++ # peak 746 # SUP 0.88 HN ARG+ 52 - HA PHE 60 # SUP 0.87 Upper HN CYS 53 - QD PHE 60 4.55 12 0.70 1.49 ++ +++ ++++*++ # peak 763 # SUP 0.75 Upper HN TYR 59 - HB2 PHE 60 4.79 11 0.73 1.73 ++*+++ ++ + ++ # peak 821 # SUP 7.44 Upper HA TYR 59 - HN ASP- 62 5.08 11 0.85 1.66 + ++ ++ + ++*++ # peak 887 # SUP 5.41 Upper HN PHE 41 - HB3 LYS+ 77 4.47 8 0.49 1.07 * ++++ + + + # peak 937 # SUP 1.84 HN PHE 41 - HB3 LYS+ 76 # SUP 0.41 Upper HN HIS 69 - HZ PHE 70 4.95 17 0.99 1.42 ++++++++ +*++++++ + # peak 1234 # SUP 4.14 Upper HA LEU 54 - HG3 ARG+ 78 2.91 17 0.99 1.52 ++++++++* +++ + ++++ # peak 238 # SUP 2.93 HG3 ARG+ 78 - HA GLN 81 # SUP 0.51 Upper HA LEU 66 - HB3 LYS+ 67 4.54 20 1.02 1.15 ++++++++++*+++++++++ # peak 944 # SUP 5.73 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.27 9 0.48 1.05 ++++ + +*++ # peak 1201 # SUP 2.03 HB2 ARG+ 52 - QB ALA 55 # SUP 3.16 Upper HA LEU 79 - HA LYS+ 80 3.79 15 0.67 0.85 +++++* +++++++ + + # peak 1405 # SUP 5.24 HA LEU 79 - HA GLN 81 # SUP 2.10 HA LEU 54 - HA LEU 79 # SUP 0.54 Upper HA PHE 70 - QE PHE 70 3.64 20 0.85 1.02 ++++++++++++++++++*+ # peak 1512 # SUP 5.41 Upper HA PHE 70 - HZ PHE 70 5.22 20 0.93 1.13 *+++++++++++++++++++ # peak 1516 # SUP 4.65 Upper HA TYR 59 - HG13 ILE 61 5.35 19 1.06 1.44 ++*++++++++++++++ ++ # peak 1588 # SUP 3.56 Upper HD2 ARG+ 58 - HB2 TYR 59 3.24 7 0.56 1.66 + *+ + + + + # peak 1772 # SUP 5.82 HB2 TYR 59 - HB2 PHE 60 # SUP 5.73 HB2 CYS 53 - HB2 TYR 59 # SUP 1.32 Upper HD2 ARG+ 58 - HB3 TYR 59 3.42 10 0.67 1.58 + + +* ++ ++ + + # peak 1773 # SUP 6.12 HB3 TYR 59 - HB2 PHE 60 # SUP 8.17 HB2 CYS 53 - HB3 TYR 59 # SUP 1.51 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.67 Upper HN PHE 60 - HB3 ASN 65 3.93 6 0.49 1.13 +++ ++ * # peak 1787 # SUP 3.01 Upper HN ALA 55 - HB2 CYS 56 4.99 6 0.32 0.74 + + * + + + # peak 1826 # SUP 3.21 Upper QE PHE 60 - HN LEU 66 4.94 10 0.59 1.15 ++*+ ++++ + + # peak 148 # SUP 2.84 QE PHE 60 - HN ARG+ 71 # SUP 0.21 Upper HB2 PHE 60 - QE PHE 70 4.33 10 0.63 1.26 +* + ++ +++ + + # peak 171 # SUP 1.46 HB3 PHE 60 - QE PHE 70 # SUP 0.66 Upper QD TYR 59 - HZ PHE 70 5.50 9 0.58 2.20 + + ++ + ++*+ # peak 175 # SUP 1.36 Upper HB3 LYS+ 67 - HZ PHE 70 5.50 8 0.49 1.30 + + + + + + +* # peak 184 # SUP 2.63 Angle PHI PHE 41 238.00 286.00 11 9.61 24.40 + + *+ +++ ++++ Angle PSI PHE 41 114.00 136.00 13 7.22 30.75 +++++*+ + ++ ++ + Angle PSI PRO 46 122.00 150.00 6 3.19 8.09 + + +* ++ Angle PSI HIS 51 112.00 150.00 18 16.56 35.23 + ++++++++++ *++++++ Angle PSI ARG+ 52 129.00 163.00 10 8.54 32.51 + ++ ++ ++ + * + Angle PSI CYS 53 118.00 150.00 11 8.30 33.17 + +++ + + ++* + + Angle PSI LEU 54 313.00 343.00 9 5.95 17.20 +*++++ + + + Angle PHI ALA 55 283.00 303.00 8 4.81 14.91 + + *+ + ++ + Angle PHI ARG+ 58 210.00 254.00 8 6.55 32.14 + + + ++ * ++ Angle PSI ARG+ 58 142.00 170.00 9 8.14 32.83 + ++ +* ++ ++ Angle PHI TYR 59 206.00 254.00 10 6.22 16.66 ++ ++++* + ++ Angle PSI TYR 59 122.00 168.00 11 8.79 21.39 + + +* +++++++ Angle PHI PHE 60 220.00 256.00 8 5.72 20.63 ++ ++ + ++* Angle PSI PHE 60 142.00 176.00 20 34.88 47.28 ++++++++++++*+++++++ Angle PHI THR 64 280.00 300.00 10 7.04 19.20 ++ +* ++ ++ ++ Angle PSI THR 64 309.00 329.00 16 11.18 31.35 + + ++++++ ++++*+ ++ Angle PSI ASN 65 309.00 335.00 6 4.10 16.20 + + + + +* Angle PHI LEU 66 285.00 305.00 8 4.05 19.17 + + + ++ ++ * Angle PSI LEU 66 307.00 327.00 10 4.87 14.67 ++ + ++++ * ++ Angle PHI LYS+ 67 285.00 305.00 6 2.50 10.58 + + + + +* Angle PSI THR 68 309.00 329.00 15 7.04 13.14 + + *+ +++++++++ ++ Angle PHI HIS 69 285.00 305.00 20 15.88 34.64 +++++++++++++++++*++ Angle PSI HIS 69 311.00 331.00 16 6.57 11.81 ++++++ +++++*++ ++ Angle PHI LYS+ 73 291.00 311.00 6 2.66 8.93 + +* + + + Angle PSI LYS+ 73 314.00 334.00 6 3.31 7.96 + + * + + + Angle PHI ASP- 74 285.00 305.00 10 4.87 11.76 + ++++ ++ + + * Angle PSI ASP- 74 308.00 328.00 7 3.77 13.74 ++ + * + + + Angle PSI LYS+ 76 310.00 330.00 16 8.14 19.64 +++ ++++ ++++++ *++ Angle PSI LYS+ 77 308.00 328.00 18 11.71 22.57 +++++++ +++++++++* + Angle PSI ARG+ 78 312.00 332.00 9 7.50 26.23 +++ + * ++ + + Angle PHI LEU 79 285.00 305.00 10 6.77 20.19 ++ +++ * + ++ + Angle PSI LEU 79 310.00 330.00 12 6.41 12.61 +++ +++ ++ ++ *+ Angle PHI LYS+ 80 286.00 306.00 17 8.90 16.39 ++ ++ +++ +++++++*++ 33 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 3.69 +/- 0.48 A (2.84..4.74 A) Average heavy atom RMSD to mean : 4.13 +/- 0.40 A (3.36..4.77 A)