Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 34.05 17 46.5 1.43 25 24.5 0.58 14 224.4 26.48 2 34.52 19 44.5 1.24 25 23.1 0.43 23 240.7 14.76 3 35.43 17 49.3 1.23 25 22.3 0.41 22 261.9 24.82 4 35.45 19 48.2 1.40 34 24.0 0.47 14 175.8 18.61 5 35.55 18 46.6 1.64 33 25.9 0.46 16 182.2 15.30 6 36.35 18 48.0 1.30 29 27.3 0.64 14 206.8 17.56 7 36.42 19 50.3 1.40 31 26.2 0.38 21 258.2 14.28 8 36.74 16 49.2 1.27 38 28.7 0.68 17 224.2 17.27 9 36.94 20 49.0 1.42 27 23.1 0.52 17 221.8 19.74 10 37.55 22 50.4 1.49 27 21.5 0.60 22 252.9 15.96 11 37.57 22 48.6 1.36 27 25.2 0.60 16 212.2 17.66 12 37.93 16 49.2 1.25 32 27.7 0.54 23 275.4 18.45 13 37.94 21 48.2 1.59 29 23.4 0.45 12 201.7 19.45 14 38.03 19 50.9 1.24 33 25.9 0.38 20 264.7 20.97 15 38.10 22 48.9 1.29 35 25.7 0.33 18 212.5 14.23 16 38.20 19 51.3 1.44 27 23.4 0.64 16 180.2 14.84 17 38.35 18 48.2 1.49 31 23.8 0.48 16 192.7 19.79 18 38.55 27 49.2 1.49 28 24.9 0.43 19 215.5 15.20 19 38.66 17 46.8 1.43 36 24.9 0.41 25 278.8 29.07 20 38.68 20 51.3 1.35 29 27.3 0.42 19 222.4 18.25 Ave 37.05 19 48.7 1.39 30 24.9 0.49 18 225.2 18.63 +/- 1.39 3 1.7 0.12 4 1.9 0.10 4 30.9 4.00 Min 34.05 16 44.5 1.23 25 21.5 0.33 12 175.8 14.23 Max 38.68 27 51.3 1.64 38 28.7 0.68 25 278.8 29.07 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 HN ASP- 36 - HB3 PRO 37 4.28 19 0.83 0.95 ++++++*++++++++++ ++ # peak 95 # SUP 3.67 Upper HN HIS 69 - HZ PHE 70 4.87 19 0.71 1.01 ++++++ ++*++++++++++ # peak 495 # SUP 5.13 Upper HG3 ARG+ 78 - HN LYS+ 80 3.86 10 0.65 1.09 ++* + + +++ ++ # peak 551 # SUP 3.44 Upper HG2 LYS+ 77 - HN LEU 79 3.68 19 0.97 1.59 +++++++++++*+++++++ # peak 578 # SUP 2.63 Upper HB3 LEU 54 - HN ARG+ 78 3.58 18 1.09 1.64 + ++*++++++++ ++++++ # peak 774 # SUP 0.02 HN ARG+ 78 - HB3 ARG+ 94 # SUP 0.02 HG3 ARG+ 71 - HN ARG+ 78 # SUP 0.02 HB3 LEU 66 - HN ARG+ 78 # SUP 0.02 Upper HB3 PRO 37 - HA GLU- 40 3.68 13 0.72 1.12 + * +++++ +++ +++ # peak 276 # SUP 0.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.12 19 0.79 0.95 +++++*++++++++++ +++ # peak 638 # SUP 2.84 HA SER 72 - HB3 LYS+ 73 # SUP 3.75 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.75 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.16 Upper HD2 PRO 37 - HG3 PRO 43 2.89 6 0.45 1.16 + + ++ * + # peak 762 # SUP 1.63 Upper HA PHE 70 - QE PHE 70 3.55 20 1.26 1.43 *+++++++++++++++++++ # peak 1512 # SUP 5.91 Upper HA PHE 60 - HB ILE 61 4.78 20 0.96 1.06 +++++++*++++++++++++ # peak 1577 # SUP 6.14 HA TYR 59 - HB ILE 61 # SUP 1.57 Upper HG12 ILE 61 - HA ASN 65 4.94 13 0.67 1.02 + ++++ ++ + +*+++ # peak 1584 # SUP 1.23 Upper HD2 ARG+ 58 - HB2 TYR 59 3.16 10 0.50 1.25 + ++ ++ + +++ * # peak 1772 # SUP 6.11 HB2 CYS 53 - HB2 TYR 59 # SUP 1.77 Upper HD2 ARG+ 58 - HB3 TYR 59 3.34 9 0.42 1.18 * ++ ++ + ++ + # peak 1773 # SUP 5.86 HB2 CYS 53 - HB3 TYR 59 # SUP 1.75 Upper HG3 ARG+ 71 - HB2 HIS 75 3.67 13 0.71 1.40 + +++ *+++ + ++ ++ # peak 2027 # SUP 1.76 HG3 ARG+ 71 - HB3 HIS 75 # SUP 1.58 HB3 LEU 54 - HB3 HIS 75 # SUP 0.15 HB3 LEU 54 - HB2 HIS 75 # SUP 0.15 HB2 HIS 75 - HB3 ARG+ 94 # SUP 0.11 HB3 HIS 75 - HB3 ARG+ 94 # SUP 0.11 HB3 LEU 66 - HB2 HIS 75 # SUP 0.02 Upper HA LEU 66 - HA HIS 69 4.67 11 0.59 0.86 ++ ++ + + * ++++ # peak 2178 # SUP 2.25 Upper HA LYS+ 73 - HG2 LYS+ 77 4.13 15 0.66 1.02 ++ ++++++ ++*+ +++ # peak 2187 # SUP 2.72 HA LYS+ 73 - HG2 ARG+ 78 # SUP 0.91 Upper HE1 HIS 75 - QD1 LEU 79 4.94 10 0.63 1.30 +++ * ++ ++++ # peak 2202 # SUP 0.88 HN TYR 59 - QD1 LEU 79 # SUP 0.92 HN ASP- 44 - QD1 LEU 79 # SUP 0.34 Upper HN LEU 66 - QE PHE 70 4.21 9 0.64 1.00 ++ ++ ++ ++* # peak 166 # SUP 3.06 Angle PSI PRO 46 122.00 150.00 7 3.53 9.26 ++ + ++ + * Angle PSI HIS 51 112.00 150.00 8 5.05 13.93 * ++ ++ +++ Angle PHI TYR 59 206.00 254.00 14 7.26 17.56 ++ *++ +++++++ ++ Angle PHI THR 64 280.00 300.00 13 7.06 13.01 ++++ + + + *++ ++ + Angle PSI THR 64 309.00 329.00 10 6.07 16.20 + ++ +++ + *+ + Angle PSI ASN 65 309.00 335.00 7 3.71 12.19 * + ++ + ++ Angle PHI LEU 66 285.00 305.00 15 7.52 15.61 +++++++++ + *+ +++ Angle PHI LYS+ 67 285.00 305.00 8 6.23 15.24 + ++ +* +++ Angle PSI THR 68 309.00 329.00 13 7.52 15.55 +++++ + + + ++ ++* Angle PHI HIS 69 285.00 305.00 18 10.24 19.45 +++++++ ++++*+++ +++ Angle PHI PHE 70 266.00 302.00 13 6.27 11.09 + + +++ ++++++* + Angle PSI PHE 70 329.00 5.00 8 4.91 13.01 ++ + +* + ++ Angle PSI LYS+ 73 314.00 334.00 8 4.71 14.61 + ++ + * ++ + Angle PHI ASP- 74 285.00 305.00 6 3.93 12.62 + ++ + + * Angle PSI ASP- 74 308.00 328.00 7 3.18 8.84 *+ ++ + ++ Angle PHI HIS 75 286.00 306.00 14 7.98 15.96 ++ ++ + +* + ++ ++++ Angle PSI LYS+ 77 308.00 328.00 17 12.92 26.48 *+ +++ +++++ +++++++ Angle PHI ARG+ 78 287.00 307.00 14 7.58 15.47 *++++ + ++ ++ ++++ Angle PSI ARG+ 78 312.00 332.00 15 8.68 14.84 +++ +++ ++++++*+ + Angle PHI LEU 79 285.00 305.00 9 5.32 13.93 ++ +++ + + * + Angle PSI LEU 79 310.00 330.00 11 5.04 10.61 + + ++ *+++++ + Angle PSI GLN 81 312.00 338.00 6 2.43 9.08 + * + ++ + Angle PHI LEU 82 271.00 301.00 11 4.86 13.29 +*+ + + ++ + +++ Angle PHI GLU- 90 283.00 303.00 10 5.84 10.84 + ++ +++* + + + Angle PHI GLU- 93 284.00 304.00 10 5.53 10.47 +++ *+ ++ ++ + Angle PHI ARG+ 94 287.00 307.00 6 4.14 14.76 * ++ + + + Angle PHI ALA 95 276.00 304.00 10 4.50 8.09 + + + *+ + ++++ 18 violated distance constraints. 27 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.87 +/- 0.19 A (0.63..1.33 A) Average heavy atom RMSD to mean : 1.53 +/- 0.21 A (1.14..1.95 A)