Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.53 22 80.2 1.08 13 23.5 0.37 23 301.4 17.05 2 41.98 23 77.9 1.07 13 26.0 0.33 22 303.8 15.66 3 42.89 24 79.6 1.04 16 24.4 0.43 24 337.1 19.85 4 43.16 20 80.8 1.22 10 25.9 0.32 20 310.8 15.71 5 43.25 22 78.5 1.07 15 24.3 0.49 20 297.2 19.05 6 43.29 21 78.9 1.08 15 24.4 0.39 25 334.7 17.10 7 43.84 21 78.1 1.11 17 25.4 0.42 24 339.4 19.54 8 44.55 25 81.5 1.16 14 23.8 0.30 22 285.9 12.42 9 44.65 23 80.7 1.12 22 25.3 0.40 24 344.8 23.74 10 44.72 22 84.0 1.09 16 24.6 0.36 25 327.6 16.09 11 44.84 24 82.4 1.36 15 25.3 0.38 21 292.6 15.78 12 45.02 22 83.2 1.18 21 24.9 0.38 24 292.2 19.40 13 45.13 25 80.9 1.14 24 26.1 0.36 23 321.6 12.95 14 45.28 22 81.7 1.26 21 27.9 0.36 24 318.1 14.24 15 46.06 24 85.1 1.13 16 26.4 0.44 23 299.2 18.03 16 46.17 20 80.0 1.08 21 28.3 0.37 31 336.7 16.50 17 46.20 26 86.4 1.11 12 26.1 0.32 26 313.0 15.41 18 46.22 25 81.1 1.12 24 26.6 0.36 25 324.0 15.70 19 46.51 24 80.7 1.16 26 29.5 0.38 21 298.1 20.42 20 46.73 30 82.7 1.15 24 29.3 0.42 29 337.5 16.16 Ave 44.60 23 81.2 1.14 18 25.9 0.38 24 315.8 17.04 +/- 1.49 2 2.2 0.07 5 1.7 0.04 3 18.3 2.63 Min 41.53 20 77.9 1.04 10 23.5 0.30 20 285.9 12.42 Max 46.73 30 86.4 1.36 26 29.5 0.49 31 344.8 23.74 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 QG1 VAL 107 - HN VAL 108 3.38 7 0.59 0.83 * + + + ++ + # peak 658 # SUP 4.10 Upper HN ASN 35 - HA GLU- 36 3.98 20 0.94 1.01 ++++++++*+++++++++++ # peak 1115 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 3.00 10 0.59 0.64 + +++ + ++ *++ # peak 1282 # SUP 4.00 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 9 0.30 0.65 * + ++ + + + ++ # peak 2178 # SUP 4.39 Upper QB LYS+ 106 - HB VAL 108 3.30 20 1.05 1.26 +++++++++++++*++++++ # peak 2228 # SUP 1.32 Upper QG1 VAL 75 - HN ASP- 76 3.31 6 0.30 0.97 + + + *+ + # peak 2238 # SUP 4.97 Upper HA SER 82 - QB ALA 84 3.47 20 0.96 1.05 +++++++++++*++++++++ # peak 2407 # SUP 2.79 Upper HB2 LYS+ 38 - HN THR 39 3.26 20 0.78 0.83 +++*++++++++++++++++ # peak 2530 # SUP 5.35 HN GLU- 36 - HB2 LYS+ 38 # SUP 0.32 Upper HB VAL 41 - HB VAL 42 3.18 19 0.91 1.16 +++ ++++++++++++++*+ # peak 2583 # SUP 4.19 HB VAL 42 - HB2 LEU 71 # SUP 1.79 Upper HB3 ASP- 44 - QD PHE 45 3.72 20 0.79 1.05 +++++++++++++++++++* # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.56 12 0.60 0.83 ++ + + +++ *++ + + # peak 2644 # SUP 1.80 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN ALA 57 3.70 13 0.64 0.92 ++ ++ +* + ++++++ # peak 2694 # SUP 4.64 Upper QD1 ILE 56 - HN LYS+ 112 3.59 10 0.61 1.07 +* ++ ++ ++ + + # peak 2696 # SUP 1.74 Upper HB3 LYS+ 74 - HN VAL 75 3.58 12 0.65 0.85 ++ + + *+++++ + + # peak 2899 # SUP 4.41 Upper HB3 TRP 87 - HE3 TRP 87 3.17 20 0.86 0.90 ++++++++++*+++++++++ # peak 2951 # SUP 3.26 Upper HD1 TRP 87 - QG2 ILE 89 3.48 20 0.78 0.91 ++++++++++++*+++++++ # peak 2965 # SUP 0.75 Upper QG1 VAL 42 - HB3 PHE 95 3.60 6 0.52 0.86 * + ++ + + # peak 3041 # SUP 0.75 QB ALA 64 - HB3 PHE 95 # SUP 0.55 Upper HA SER 37 - HA LYS+ 38 3.51 20 0.99 1.22 +++*++++++++++++++++ # peak 3097 # SUP 5.57 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.42 Upper HA LYS+ 106 - QG2 VAL 108 3.91 16 0.68 0.87 ++++ + +++*++++ +++ # peak 3202 # SUP 1.42 Upper HA ILE 119 - QB ALA 120 3.75 11 0.67 1.08 * + + ++++ ++++ # peak 3304 # SUP 5.16 HA ILE 119 - HD2 LYS+ 121 # SUP 2.86 Upper QD1 ILE 119 - HN HIS 122 3.42 11 0.66 0.95 +++ + * ++++ + + # peak 3326 # SUP 1.56 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD PHE 55 - QD2 LEU 115 4.27 6 0.43 0.76 + + + +* + # peak 125 # SUP 1.23 Upper QD PHE 60 - QD2 LEU 73 3.84 18 0.94 1.14 + ++++++++ +*+++++++ # peak 138 # SUP 1.39 QD1 ILE 56 - QD PHE 60 # SUP 0.24 Upper QD PHE 97 - HA THR 118 4.11 12 0.65 0.91 + + ++ ++ +++*++ # peak 141 # SUP 0.92 QD PHE 97 - HA ILE 119 # SUP 0.75 Upper QD PHE 59 - HN LEU 115 4.66 8 0.41 1.03 ++ * + ++++ # peak 148 # SUP 2.94 Upper HB2 PRO 58 - QD PHE 59 4.30 14 0.78 1.16 + ++++ ++ + ++++*+ # peak 153 # SUP 2.94 QD PHE 59 - HB2 GLN 116 # SUP 2.11 Angle PSI ALA 20 109.00 143.00 9 5.39 10.15 + + + + +* +++ Angle PHI GLU- 29 284.00 304.00 14 6.27 10.48 ++ +* + +++++ + + ++ Angle PHI ASN 35 285.00 305.00 19 7.78 11.37 ++++++++ +++++++++*+ Angle PSI LYS+ 38 25.00 51.00 14 5.73 10.11 ++ + + ++++ ++++*+ Angle PSI THR 39 117.00 143.00 20 8.40 11.54 *+++++++++++++++++++ Angle PHI LEU 40 256.00 292.00 19 8.80 12.31 ++++++++++++++++*+ + Angle PSI LEU 40 105.00 139.00 9 4.05 9.42 + + ++ * ++++ Angle PSI ASP- 44 102.00 128.00 14 5.98 8.44 +++++ *++ +++ ++ + Angle PSI ALA 47 109.00 151.00 6 4.05 8.39 + + * + ++ Angle PSI SER 48 322.00 342.00 10 4.69 7.03 + + + *+ ++++ + Angle PSI CYS 53 308.00 328.00 20 7.99 13.47 +++++*++++++++++++++ Angle PHI ARG+ 54 282.00 302.00 16 7.39 12.11 + +* +++ ++++++++ ++ Angle PSI PRO 58 317.00 327.00 10 4.05 9.43 ++ + * +++++ + Angle PHI PHE 59 280.00 300.00 13 7.74 14.60 + ++* ++ +++++ ++ Angle PSI PHE 59 313.00 333.00 8 4.57 16.65 +*+ ++ + + + Angle PSI PHE 60 306.00 326.00 9 2.93 7.18 *+ + + + +++ + Angle PSI VAL 70 114.00 134.00 18 9.38 13.97 ++++++++++++++ +*+ + Angle PHI LEU 71 230.00 270.00 11 5.14 9.94 + + + ++++ + ++ * Angle PHI LEU 73 225.00 253.00 6 3.72 12.23 + + + ++* Angle PSI VAL 75 118.00 138.00 8 3.75 8.69 + ++ ++ ++ * Angle PSI SER 82 316.00 336.00 18 6.65 8.91 *++ ++++++ +++++++++ Angle PSI VAL 83 303.00 323.00 17 7.03 10.21 ++++*++ ++++ ++++++ Angle PSI PHE 95 122.00 144.00 6 3.57 7.23 + + + ++ * Angle PSI ASP- 105 136.00 156.00 19 6.89 9.65 ++++ ++++*++++++++++ Angle PSI LYS+ 106 129.00 157.00 13 5.26 8.29 + *++++ + + ++++ + Angle PHI VAL 107 216.00 244.00 13 6.25 9.52 + + + + +++* ++ +++ Angle PSI VAL 107 121.00 145.00 20 17.04 23.74 ++++++++*+++++++++++ Angle PHI VAL 108 242.00 276.00 7 3.82 9.42 ++ +* + ++ Angle PSI LYS+ 111 112.00 174.00 16 8.17 14.66 +++++ +*+ ++ ++++++ Angle PSI ALA 120 308.00 328.00 7 4.60 9.12 + * + + ++ + 26 violated distance constraints. 30 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.59 +/- 0.11 A (0.46..0.90 A) Average heavy atom RMSD to mean : 1.04 +/- 0.10 A (0.93..1.31 A)