Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.51 17 34.4 1.54 27 23.7 0.48 16 219.9 28.39 2 34.17 18 34.7 1.42 38 23.4 0.39 20 252.1 30.23 3 35.01 21 38.0 1.66 37 25.6 0.59 18 182.8 20.99 4 36.84 21 37.8 1.71 33 27.2 0.51 21 224.5 23.91 5 37.25 22 39.7 1.58 31 25.6 0.49 19 222.6 25.17 6 37.50 15 37.4 1.75 37 26.8 0.46 18 223.4 28.16 7 38.39 19 37.6 1.60 28 24.0 0.41 18 274.7 28.15 8 38.84 22 37.4 1.56 39 27.7 0.68 21 258.5 28.56 9 38.95 20 37.5 1.41 45 28.0 0.59 19 305.7 38.40 10 39.39 16 36.6 1.68 43 27.9 0.54 19 290.9 29.21 11 39.41 17 36.0 1.76 35 25.2 0.58 22 272.3 36.57 12 40.08 17 39.0 1.44 35 27.3 0.60 21 294.6 31.24 13 40.11 22 38.7 1.42 43 29.1 0.53 17 256.9 32.74 14 40.45 20 39.2 1.57 41 26.9 0.51 22 269.1 31.81 15 40.57 18 35.6 1.63 37 24.9 0.61 21 313.2 42.27 16 40.76 18 40.4 1.63 36 27.5 0.41 22 311.9 25.65 17 40.80 21 39.0 1.44 37 25.9 0.48 23 273.0 32.91 18 41.07 16 37.9 1.49 46 30.7 0.55 22 310.0 30.76 19 41.16 24 39.5 1.65 30 22.6 0.48 22 283.2 24.42 20 41.47 18 35.8 1.81 33 25.1 0.52 24 294.1 19.53 Ave 38.74 19 37.6 1.59 37 26.3 0.52 20 266.7 29.45 +/- 2.44 2 1.6 0.12 5 2.0 0.07 2 35.6 5.45 Min 32.51 15 34.4 1.41 27 22.6 0.39 16 182.8 19.53 Max 41.47 24 40.4 1.81 46 30.7 0.68 24 313.2 42.27 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 4.17 17 0.75 1.20 ++++ + ++ +++++++++* # peak 24 # SUP 1.94 HN ALA 55 - HG2 LYS+ 67 # SUP 0.64 Upper HN PHE 60 - HN ASN 65 4.96 10 0.61 1.08 + +*++ + + ++ + # peak 324 # SUP 2.38 HN HIS 51 - HN PHE 60 # SUP 0.73 Upper HN PHE 60 - HB ILE 61 4.96 13 0.68 0.97 +* ++ ++++ + ++++ # peak 325 # SUP 6.31 HG3 PRO 46 - HN PHE 60 # SUP 0.70 Upper HA TYR 59 - HN ILE 61 4.25 20 1.56 1.81 +++++++++++++++++++* # peak 455 # SUP 7.30 Upper HN HIS 69 - HZ PHE 70 5.38 6 0.44 1.00 + + + *+ + # peak 495 # SUP 4.42 Upper HN ARG+ 52 - HA TYR 59 4.86 13 0.75 1.49 +++ + +++++ + ++* # peak 746 # SUP 1.05 HN ARG+ 52 - HA PHE 60 # SUP 0.82 Upper HN GLY 49 - QE TYR 59 5.50 7 0.31 0.82 + ++ * ++ + # peak 873 # SUP 2.91 Upper HN PHE 41 - HG3 ARG+ 78 4.66 6 0.50 1.34 + * + + + + # peak 934 # SUP 2.27 HN PHE 41 - HG3 PRO 43 # SUP 0.23 HN PHE 41 - HB3 PRO 43 # SUP 0.23 Upper HN ASN 65 - HB3 LYS+ 67 5.50 7 0.37 1.18 + ++ ++ +* # peak 1512 # SUP 1.17 Upper HA LEU 54 - HG3 ARG+ 78 2.94 8 0.52 0.77 * + ++ + + + + # peak 238 # SUP 3.40 HG3 ARG+ 78 - HA GLN 81 # SUP 0.44 Upper HB3 SER 72 - HB3 LYS+ 73 2.40 18 1.00 1.24 +*+++++++ ++++++ +++ # peak 638 # SUP 2.68 HA SER 72 - HB3 LYS+ 73 # SUP 3.78 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.97 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.61 HA PHE 41 - HB2 LYS+ 80 # SUP 0.13 Upper HA ARG+ 52 - HG2 ARG+ 78 4.32 14 0.72 1.18 ++++++ ++ ++ +*++ # peak 1210 # SUP 1.65 HA ARG+ 52 - QB ALA 55 # SUP 1.32 HA ARG+ 52 - HB2 LEU 79 # SUP 1.18 Upper HA LEU 54 - HG3 ARG+ 71 3.49 20 1.26 1.71 +++++++++++++++++++* # peak 1349 # SUP 2.46 HA LEU 54 - HB3 LYS+ 67 # SUP 0.35 Upper HA PHE 70 - HZ PHE 70 5.50 16 0.76 1.07 *+++ ++++++ +++++ + # peak 1516 # SUP 4.90 Upper HB2 ARG+ 58 - HB2 PHE 60 5.50 13 0.58 1.02 ++*++ ++++ + + ++ # peak 1522 # SUP 6.86 HB2 CYS 56 - HB2 ARG+ 58 # SUP 1.56 Upper HA TYR 59 - HG13 ILE 61 5.50 19 0.89 1.24 +++++*++++ +++++++++ # peak 1588 # SUP 4.46 Upper QD PHE 60 - HN ASN 65 5.50 15 0.71 1.05 ++ ++++++ + ++*+++ # peak 116 # SUP 3.48 Upper QE PHE 60 - HN LEU 66 5.43 6 0.41 0.78 + + + + *+ # peak 148 # SUP 2.91 QE PHE 60 - HN ARG+ 71 # SUP 0.22 Upper QD TYR 59 - HZ PHE 70 5.50 10 0.61 1.49 +++ ++ ++++* # peak 175 # SUP 1.37 Upper HB3 LYS+ 67 - HZ PHE 70 5.50 7 0.43 1.25 ++ + + * ++ # peak 184 # SUP 2.63 Upper HB3 TYR 59 - HZ PHE 60 5.50 6 0.38 1.01 + + +* ++ # peak 188 # SUP 5.91 HZ PHE 60 - HB2 HIS 69 # SUP 0.77 Upper QE TYR 59 - HG2 ARG+ 78 5.50 6 0.31 0.90 ++ * + + + # peak 224 # SUP 0.80 QB ALA 55 - QE TYR 59 # SUP 0.75 QE TYR 59 - HB2 LEU 79 # SUP 1.31 QB ALA 57 - QE TYR 59 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 11 4.55 10.31 + +++*++ + + ++ Angle PSI PHE 41 114.00 136.00 8 5.53 15.33 + + ++*+ ++ Angle PSI PRO 46 122.00 150.00 7 3.82 8.40 ++ + * +++ Angle PSI HIS 51 112.00 150.00 10 5.97 19.67 + + * + ++ ++++ Angle PSI ARG+ 52 129.00 163.00 7 3.96 14.83 ++++ + * + Angle PHI CYS 53 265.00 307.00 13 6.56 15.67 + ++ + ++++ + +*++ Angle PSI CYS 53 118.00 150.00 11 6.65 20.01 * +++++ + + + ++ Angle PHI LEU 54 289.00 309.00 13 5.82 16.01 + ++* +++++ ++ + + Angle PSI PHE 60 142.00 176.00 20 27.10 32.91 ++++++++++++++++*+++ Angle PHI THR 64 280.00 300.00 12 7.42 27.38 +++++++ + * + ++ Angle PSI THR 64 309.00 329.00 18 19.27 42.27 +++++ ++++++++*+++ + Angle PHI ASN 65 287.00 307.00 8 4.65 15.46 + +*+ + ++ + Angle PHI LEU 66 285.00 305.00 14 8.89 19.43 ++ +++ + ++*+++ ++ Angle PHI LYS+ 67 285.00 305.00 10 6.26 21.78 + +++ +++ *+ + Angle PHI THR 68 284.00 304.00 6 2.98 11.55 + + ++ + * Angle PSI THR 68 309.00 329.00 14 7.57 13.59 + ++ *+++ ++++++ + Angle PHI HIS 69 285.00 305.00 14 9.18 24.42 +++++++ + ++ ++ +* Angle PSI HIS 69 311.00 331.00 9 4.59 12.81 * ++++ +++ + Angle PSI PHE 70 329.00 5.00 15 9.31 20.45 +++ + ++*++ ++ ++++ Angle PHI LYS+ 73 291.00 311.00 8 3.81 9.82 + +++* + + + Angle PSI LYS+ 73 314.00 334.00 6 4.06 19.57 + * + + ++ Angle PHI ASP- 74 285.00 305.00 9 7.18 28.63 + + * +++ +++ Angle PSI ASP- 74 308.00 328.00 9 5.10 11.59 + ++ +++ + * + Angle PSI HIS 75 304.00 324.00 7 4.11 15.37 + ++ + +* + Angle PHI LYS+ 76 285.00 305.00 14 9.18 18.65 + + ++*++++++ ++ + Angle PSI LYS+ 76 310.00 330.00 7 4.12 19.51 ++ + *+++ Angle PSI LYS+ 77 308.00 328.00 8 4.14 13.77 ++*++ ++ + Angle PHI ARG+ 78 287.00 307.00 10 4.75 9.80 ++ + + ++ +*++ Angle PSI ARG+ 78 312.00 332.00 14 6.74 15.36 +++ +*+ + +++ ++++ Angle PSI LEU 79 310.00 330.00 19 11.40 23.69 ++++++++++++++*++ ++ Angle PHI LYS+ 80 286.00 306.00 14 8.77 19.19 ++ + +++ + +++*+ ++ 22 violated distance constraints. 31 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.73 +/- 0.61 A (1.01..3.43 A) Average heavy atom RMSD to mean : 2.45 +/- 0.70 A (1.83..4.49 A)