Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.76 10 54.5 1.59 8 15.4 0.71 21 307.8 23.84 2 38.13 7 60.8 1.27 19 21.6 0.61 28 364.6 29.56 3 38.58 5 59.8 1.41 17 23.1 0.65 26 382.9 28.75 4 38.70 8 61.0 1.51 9 20.6 0.70 22 311.9 21.59 5 38.82 7 59.7 1.81 12 19.4 0.70 29 342.2 20.18 6 39.19 7 61.5 1.49 12 20.5 0.62 20 323.9 30.22 7 39.55 7 59.5 1.79 11 19.2 0.66 20 338.5 20.39 8 40.62 6 64.5 1.48 16 22.5 0.60 24 353.2 31.26 9 40.72 10 62.7 1.65 16 19.3 0.71 18 312.4 21.12 10 40.79 6 62.3 1.69 15 20.2 0.69 17 301.2 26.00 11 41.34 5 61.0 1.47 15 22.2 0.67 24 349.8 28.44 12 41.55 7 64.8 1.57 16 21.1 0.71 20 321.8 28.38 13 42.67 8 61.8 1.67 9 21.4 0.77 24 355.2 22.34 14 42.80 7 65.5 1.57 18 24.6 0.76 19 328.3 22.87 15 44.03 10 66.4 1.57 18 22.2 0.78 20 306.8 24.35 16 44.98 8 69.3 1.51 23 26.2 0.61 17 309.1 26.97 17 45.60 8 67.6 1.74 16 23.9 0.68 25 361.7 19.82 18 46.16 9 72.6 1.83 17 22.0 0.66 33 383.9 19.51 19 46.74 8 70.4 1.83 17 21.9 0.62 29 388.6 16.57 20 47.80 9 68.5 1.72 19 23.4 0.72 24 358.8 20.06 Ave 41.63 8 63.7 1.61 15 21.5 0.68 23 340.1 24.11 +/- 3.41 1 4.3 0.15 4 2.3 0.05 4 27.3 4.19 Min 33.76 5 54.5 1.27 8 15.4 0.60 17 301.2 16.57 Max 47.80 10 72.6 1.83 23 26.2 0.78 33 388.6 31.26 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 HA ALA 20 - HN HIS 22 3.92 12 0.93 1.15 + ++ + + +++ ++*+ # peak 298 # SUP 1.09 HN HIS 22 - HA LYS+ 102 # SUP 0.02 Upper HA ALA 20 - HN THR 23 3.95 20 1.55 1.83 ++++++++++++++++++*+ # peak 328 # SUP 2.22 Upper HA TRP 27 - HE1 TRP 27 4.91 8 0.81 1.34 + + + + +*++ # peak 1138 # SUP 2.70 Upper HB2 ASN 28 - HN GLN 30 3.24 20 1.21 1.34 +++*++++++++++++++++ # peak 2439 # SUP 4.59 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper HN SER 37 - HB2 LYS+ 38 3.78 7 0.86 0.94 ++ + + + +* # peak 2529 # SUP 5.24 Upper QB ALA 120 - HN LEU 123 2.82 19 1.00 1.22 ++++++*+++++++++ +++ # peak 2751 # SUP 1.07 QB ALA 120 - HN ALA 124 # SUP 0.23 Upper QG1 VAL 107 - HB VAL 108 3.34 17 1.26 1.67 ++++++ +++++*+++ + + # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.56 HG2 PRO 58 - QG1 VAL 107 # SUP 0.19 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 HG3 PRO 52 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HG12 ILE 119 3.88 20 1.33 1.57 ++++++++*+++++++++++ # peak 3289 # SUP 6.29 Angle PSI ALA 20 109.00 143.00 20 10.89 12.90 +++*++++++++++++++++ Angle PSI CYS 21 107.00 163.00 20 24.03 31.26 +++++++*++++++++++++ Angle PHI GLU- 25 288.00 308.00 11 5.04 9.40 + + + *+++++ ++ Angle PSI GLU- 25 309.00 329.00 7 3.77 7.22 + ++ +* ++ Angle PSI ASN 28 310.00 330.00 15 7.32 15.10 +++ ++ ++ ++++ +*+ + Angle PHI GLU- 29 284.00 304.00 6 4.03 9.11 * + + + ++ Angle PSI GLU- 29 312.00 332.00 10 5.31 9.14 +++ + ++ + *++ Angle PHI LYS+ 33 286.00 306.00 6 3.95 6.65 +++ *+ + Angle PHI ASN 35 285.00 305.00 17 6.49 9.92 +++*+++++++ +++ + ++ Angle PSI GLU- 36 317.00 337.00 16 6.03 8.23 ++ +++*+ +++++++++ Angle PSI LYS+ 38 25.00 51.00 8 4.25 7.13 *+ ++ + + ++ Angle PSI THR 39 117.00 143.00 15 6.22 9.83 ++++ + +++++ + +*++ Angle PHI LEU 40 256.00 292.00 14 5.63 10.29 +++++ * + +++ ++++ Angle PSI ASP- 44 102.00 128.00 17 5.85 10.04 ++++ +++++ +*++++++ Angle PSI CYS 53 308.00 328.00 9 4.91 8.46 ++ ++ ++ + +* Angle PHI ARG+ 54 282.00 302.00 7 4.10 7.77 + +++ ++ * Angle PHI PHE 59 280.00 300.00 10 5.08 16.35 ++ ++ ++ +++* Angle PSI SER 82 316.00 336.00 12 5.27 9.02 + ++++ *+ + + + ++ Angle PSI ASP- 86 324.00 344.00 13 5.91 10.96 +++++ + ++++ + * + Angle PHI TRP 87 253.00 289.00 11 4.93 7.85 ++++++ + *+ + + Angle PSI PHE 97 118.00 138.00 6 2.97 9.39 ++* + + + Angle PHI VAL 107 216.00 244.00 16 7.06 11.02 ++++++++++++ +++ * Angle PSI VAL 107 121.00 145.00 20 15.40 19.22 +++++++++++++*++++++ Angle PHI VAL 108 242.00 276.00 17 6.67 11.19 + +*++++++++++++++ Angle PSI LYS+ 111 112.00 174.00 6 4.15 9.56 + ++ + +* 8 violated distance constraints. 25 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 1.14 +/- 0.33 A (0.78..1.93 A) Average heavy atom RMSD to mean : 1.61 +/- 0.28 A (1.23..2.22 A)