Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 40.40 10 49.8 1.54 39 27.6 0.41 16 202.3 17.15 2 40.91 9 45.7 1.81 26 26.8 0.57 21 256.9 20.73 3 41.06 8 48.7 1.44 36 27.5 0.63 20 223.9 13.27 4 42.21 8 51.4 1.44 36 26.9 0.45 19 240.7 19.09 5 42.87 12 50.4 1.28 34 24.7 0.57 23 277.4 20.69 6 43.03 11 48.6 1.47 38 27.7 0.60 17 230.4 23.82 7 43.70 7 50.5 1.76 32 27.2 0.54 20 247.9 20.35 8 43.88 10 52.0 1.64 38 29.6 0.50 17 206.0 16.30 9 44.20 13 53.3 1.75 27 24.6 0.55 26 288.3 15.76 10 44.20 7 54.8 1.30 34 30.6 0.61 16 222.4 19.66 11 44.22 9 50.6 1.68 44 30.7 0.62 18 200.8 17.75 12 44.29 11 52.0 1.97 29 24.7 0.54 15 218.2 15.58 13 46.29 10 49.3 1.99 39 29.7 0.56 19 229.1 16.39 14 46.58 10 54.6 1.58 47 30.4 0.47 21 267.9 24.63 15 47.10 11 54.5 1.54 46 31.4 0.51 20 229.9 17.09 16 47.24 10 53.6 1.43 31 25.3 0.52 14 244.7 49.79 17 48.21 13 55.6 2.06 34 26.2 0.50 14 195.7 14.73 18 48.27 14 53.7 1.51 42 29.2 0.47 21 294.0 22.55 19 48.49 12 57.0 1.69 38 30.1 0.48 14 221.8 17.81 20 48.67 8 53.8 1.69 45 29.7 0.46 21 262.3 22.34 Ave 44.79 10 52.0 1.63 37 28.0 0.53 19 238.0 20.27 +/- 2.59 2 2.7 0.21 6 2.2 0.06 3 28.3 7.42 Min 40.40 7 45.7 1.28 26 24.6 0.41 14 195.7 13.27 Max 48.67 14 57.0 2.06 47 31.4 0.63 26 294.0 49.79 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN HIS 75 - HA LYS+ 77 4.84 15 1.08 1.43 +++++ ++++ ++*++ + # peak 531 # SUP 3.95 HN HIS 75 - HB3 SER 83 # SUP 0.02 HA1 GLY 49 - HN HIS 75 # SUP 0.02 HA ILE 61 - HN HIS 75 # SUP 0.02 Upper HN HIS 69 - HZ PHE 70 4.78 16 1.03 1.42 ++++++ + ++++++*++ # peak 1234 # SUP 5.54 Upper HA LEU 79 - HB2 LYS+ 80 4.00 9 0.64 1.50 ++ + ++ +*++ # peak 635 # SUP 5.89 HD2 PRO 43 - HB2 LYS+ 80 # SUP 1.43 HD3 PRO 37 - HB2 LYS+ 80 # SUP 0.02 HD2 PRO 43 - HB3 LYS+ 73 # SUP 0.02 Upper HG3 PRO 43 - HB2 LYS+ 80 2.40 6 0.65 2.06 + + ++ * + # peak 637 # SUP 1.46 HG3 PRO 46 - HB2 LYS+ 80 # SUP 0.68 HG3 ARG+ 78 - HB2 LYS+ 80 # SUP 1.78 HB3 PRO 43 - HB2 LYS+ 80 # SUP 1.33 HG3 PRO 46 - HB3 LYS+ 76 # SUP 0.15 HB3 LYS+ 76 - HG3 ARG+ 78 # SUP 1.00 HG3 PRO 46 - HB3 LYS+ 73 # SUP 0.02 HG2 PRO 37 - HB2 LYS+ 80 # SUP 0.02 Upper HB2 ASP- 44 - HA LEU 45 3.33 7 0.77 1.03 + + + + *+ + # peak 1058 # SUP 4.62 HB2 ASP- 44 - HA TYR 101 # SUP 0.02 HB2 ASP- 44 - HA TYR 87 # SUP 0.02 HB2 ASP- 44 - HA MET 98 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.59 20 1.24 1.69 +++++++++++++++++++* # peak 1512 # SUP 6.12 Upper HA PHE 70 - HZ PHE 70 5.16 20 1.25 1.59 +++++++++++++++++++* # peak 1516 # SUP 5.66 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.10 11 0.85 1.68 ++++ ++ +* ++ + # peak 1520 # SUP 1.50 HB2 ARG+ 58 - HG12 ILE 61 # SUP 1.33 Upper HA PHE 60 - HB ILE 61 4.84 6 0.72 1.06 + ++ * + + # peak 1577 # SUP 6.43 HA TYR 59 - HB ILE 61 # SUP 2.36 HA ASN 38 - HB ILE 61 # SUP 0.33 Upper HA PHE 41 - HD2 PRO 43 3.01 6 0.60 1.56 + *+ + + + # peak 2069 # SUP 4.57 HD2 PRO 43 - HB3 SER 100 # SUP 0.42 Upper HZ PHE 70 - HN SER 72 5.35 12 1.05 1.76 +++ + *+ + + + ++ + # peak 177 # SUP 3.49 HZ PHE 70 - HN LEU 79 # SUP 0.37 HN ALA 39 - HZ PHE 70 # SUP 0.02 HZ PHE 70 - HN LEU 82 # SUP 0.02 HZ PHE 70 - HN SER 83 # SUP 0.02 Upper HN ARG+ 52 - HA TYR 59 3.44 6 0.62 1.97 + *+ ++ + # peak 641 # SUP 0.89 HN ARG+ 52 - HA PHE 60 # SUP 0.86 HA ASN 38 - HN ARG+ 52 # SUP 0.02 HD3 PRO 43 - HB2 LYS+ 80 # SUP 0.75 HD3 PRO 43 - HB3 LYS+ 76 # SUP 0.02 HD3 PRO 43 - HB3 LYS+ 77 # SUP 0.02 HD3 PRO 43 - HB3 LYS+ 67 # SUP 0.02 HA2 GLY 49 - HB2 LYS+ 80 # SUP 0.02 HD3 PRO 43 - HB3 LYS+ 73 # SUP 0.02 Angle PSI PRO 46 122.00 150.00 7 4.15 17.09 +++ + +* + Angle PSI HIS 51 112.00 150.00 8 5.39 12.80 + * + +++ ++ Angle PSI ARG+ 52 129.00 163.00 7 4.37 22.55 ++ ++ + *+ Angle PSI CYS 53 118.00 150.00 8 4.64 15.00 + * +++ +++ Angle PHI LEU 54 289.00 309.00 10 5.13 16.59 +*+ +++ + + + + Angle PHI ARG+ 58 210.00 254.00 6 3.15 14.28 + * + ++ + Angle PSI ARG+ 58 142.00 170.00 8 4.28 16.06 + +++ + +* + Angle PSI TYR 59 122.00 168.00 8 5.43 24.63 ++ + *++ ++ Angle PHI PHE 60 220.00 256.00 9 5.08 14.05 ++ + ++++*+ Angle PSI PHE 60 142.00 176.00 7 4.34 14.99 + + + * + + + Angle PHI THR 64 280.00 300.00 7 3.95 12.22 *+ + ++ ++ Angle PHI ASN 65 287.00 307.00 8 4.26 12.67 + ++ + +* + + Angle PHI LEU 66 285.00 305.00 7 4.65 12.42 * + +++ ++ Angle PSI LEU 66 307.00 327.00 8 4.56 15.58 + ++++* + + Angle PHI LYS+ 67 285.00 305.00 9 4.70 12.78 ++++ * + ++ + Angle PSI THR 68 309.00 329.00 14 7.51 15.77 +*+++++ + +++ +++ Angle PHI PHE 70 266.00 302.00 17 10.68 22.34 ++++++ ++++++++ ++* Angle PSI PHE 70 329.00 5.00 9 4.47 14.13 + + * ++ +++ + Angle PSI ASP- 74 308.00 328.00 18 9.74 17.15 *+++++++++++ +++ +++ Angle PHI HIS 75 286.00 306.00 10 6.04 14.40 ++ + * + +++ + + Angle PSI HIS 75 304.00 324.00 11 7.12 19.15 ++++ +++++ + * Angle PSI LYS+ 76 310.00 330.00 14 9.38 23.82 + ++*+ ++ +++ ++++ Angle PHI LYS+ 77 285.00 305.00 13 9.37 18.50 ++++* ++ + + ++++ Angle PSI LYS+ 77 308.00 328.00 14 7.08 17.75 ++++ +++*++++ ++ Angle PSI ARG+ 78 312.00 332.00 11 6.51 18.13 +*+ + ++ + + + + + Angle PHI LEU 79 285.00 305.00 10 6.31 19.66 ++++ +++* + + Angle PSI LEU 79 310.00 330.00 9 5.48 20.69 +++ * + ++ ++ Angle PHI LYS+ 80 286.00 306.00 11 5.75 15.92 ++*++ + + ++++ Angle PSI GLN 81 312.00 338.00 11 5.61 12.64 ++++ *+ + ++ + + Angle PHI LEU 82 271.00 301.00 11 5.64 11.57 ++* +++ + ++ + + Angle PSI GLU- 90 311.00 331.00 8 3.74 16.30 + * + +++ + + 12 violated distance constraints. 31 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 4.16 +/- 0.89 A (3.05..5.94 A) Average heavy atom RMSD to mean : 4.76 +/- 1.00 A (3.72..6.76 A)