Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.30 7 52.8 1.55 7 15.4 0.70 18 292.9 26.35 2 34.91 6 54.8 1.77 11 17.5 0.62 19 289.6 30.24 3 37.33 6 57.6 1.71 11 19.6 0.69 17 295.8 27.40 4 37.80 6 58.7 1.63 15 18.9 0.57 19 323.0 33.31 5 38.43 7 60.5 1.58 13 18.4 0.68 17 276.0 27.00 6 38.45 6 62.3 1.70 12 17.8 0.72 19 322.6 30.71 7 39.35 6 61.8 1.72 17 20.7 0.63 13 271.0 27.57 8 39.52 5 58.4 1.78 19 19.6 0.60 26 409.2 31.22 9 39.99 6 59.2 1.63 16 21.4 0.68 24 376.7 35.19 10 40.15 6 60.9 1.70 14 19.9 0.68 18 319.0 29.51 11 40.64 7 61.2 1.77 18 23.5 0.73 21 345.7 25.88 12 40.92 6 58.5 1.73 18 21.4 0.65 25 369.4 31.24 13 41.26 6 62.6 1.59 17 22.4 0.70 20 344.1 24.96 14 41.75 6 64.6 1.57 17 22.3 0.66 19 313.5 28.91 15 43.69 10 63.0 1.65 10 19.6 0.77 19 306.5 24.00 16 43.99 6 65.3 1.66 13 19.6 0.68 21 349.5 30.18 17 45.08 8 64.0 1.80 18 22.9 0.61 22 391.2 28.18 18 45.21 7 66.4 1.84 24 25.7 0.71 27 392.1 29.54 19 45.40 6 72.6 1.65 12 21.9 0.56 19 333.8 35.47 20 45.55 9 66.7 1.58 15 23.8 0.61 19 368.5 33.42 Ave 40.64 7 61.6 1.68 15 20.6 0.66 20 334.5 29.51 +/- 3.38 1 4.4 0.08 4 2.4 0.05 3 39.5 3.14 Min 33.30 5 52.8 1.55 7 15.4 0.56 13 271.0 24.00 Max 45.55 10 72.6 1.84 24 25.7 0.77 27 409.2 35.47 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 1.11 +++ +++ + *++ ++ # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.96 20 1.31 1.58 +++++++++++++++++*++ # peak 328 # SUP 2.24 Upper HB2 ASN 28 - HN GLN 30 3.26 20 1.23 1.30 +++++++++++++++++++* # peak 2439 # SUP 4.44 HB2 ASN 28 - HE1 HIS 122 # SUP 0.36 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 Upper QG1 VAL 107 - HB VAL 108 3.37 15 1.13 1.70 +++++ + +*++++++ + # peak 3185 # SUP 4.31 QG1 VAL 107 - HB ILE 119 # SUP 0.89 HG2 PRO 58 - QG1 VAL 107 # SUP 0.35 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.90 20 1.61 1.84 +++++++++++++++++*++ # peak 3288 # SUP 5.80 HB VAL 108 - HA THR 118 # SUP 0.52 Upper HA THR 118 - HG12 ILE 119 3.91 20 1.54 1.80 ++++++++++++++++*+++ # peak 3289 # SUP 0.02 QG GLN 90 - HA THR 118 # SUP 0.02 HB3 PHE 72 - HA THR 118 # SUP 0.02 HB2 ASP- 44 - HA THR 118 # SUP 0.02 QG GLU- 15 - HA THR 118 # SUP 0.02 QG GLU- 14 - HA THR 118 # SUP 0.02 QB MET 11 - HA THR 118 # SUP 0.02 HB2 GLU- 29 - HA THR 118 # SUP 0.02 Angle PSI ALA 20 113.00 151.00 20 14.43 19.95 ++++++++++++++*+++++ Angle PSI CYS 21 114.00 142.00 20 29.51 35.47 ++++++++++++++++++*+ Angle PHI VAL 24 283.00 303.00 10 4.51 15.07 + + ++++ + + *+ Angle PHI ASN 28 285.00 305.00 7 3.60 9.18 ++ + ++ *+ Angle PSI ASN 28 312.00 332.00 9 5.47 11.97 *++ + + +++ + Angle PSI GLU- 29 312.00 334.00 8 4.88 9.34 + + ++* + + + Angle PHI LYS+ 33 287.00 307.00 10 5.82 11.97 + ++*+ + + +++ Angle PSI ALA 34 308.00 328.00 6 4.46 9.38 + + *+ ++ Angle PHI SER 37 258.00 294.00 19 8.31 10.24 ++++++++++++++ ++++* Angle PSI SER 37 344.00 16.00 17 5.78 8.79 +++ *++++ ++++ +++++ Angle PSI ASP- 44 93.00 133.00 7 4.14 9.15 ++ + +++ * Angle PSI PHE 72 122.00 146.00 7 3.65 10.33 + ++ ++ +* Angle PSI ALA 91 131.00 161.00 15 10.75 25.39 ++++++ + ++ ++++*+ Angle PHI MET 92 230.00 272.00 15 11.29 25.91 ++++++ + ++ ++++*+ Angle PSI MET 92 101.00 153.00 11 8.57 19.14 + + ++ + ++ +*+ + Angle PHI VAL 107 225.00 245.00 18 7.12 11.05 ++++++++++++++++ +* Angle PSI VAL 107 109.00 145.00 20 11.65 14.97 ++++++++++++++++++*+ Angle PHI VAL 108 247.00 289.00 10 5.76 11.86 + + + ++ + + ++* Angle PHI ASP- 113 285.00 305.00 7 4.53 18.72 + + + ++ + * Angle PSI SER 117 304.00 330.00 6 3.29 13.00 + * + + + + Angle PHI ILE 119 286.00 306.00 14 6.21 11.01 +++ +++* +++ +++ + Angle PSI ALA 120 308.00 328.00 9 4.50 8.15 ++* + + ++ ++ 6 violated distance constraints. 22 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.95 +/- 0.38 A (1.35..2.74 A) Average heavy atom RMSD to mean : 2.42 +/- 0.39 A (1.71..3.07 A)