Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.00 6 56.2 1.67 10 19.3 0.64 18 334.3 28.27 2 39.11 5 58.2 1.65 12 19.2 0.70 24 416.3 32.48 3 40.06 8 59.0 1.70 18 22.7 0.66 21 367.8 29.23 4 40.64 6 59.6 1.75 16 21.9 0.72 20 348.7 24.97 5 41.07 7 56.2 2.00 13 20.3 0.51 15 325.7 20.22 6 42.32 7 59.9 1.78 16 22.2 0.70 23 419.1 27.88 7 42.94 8 61.5 2.03 14 20.4 0.62 19 334.1 20.07 8 44.02 7 62.3 1.74 15 21.1 0.69 23 366.8 29.07 9 45.29 8 64.8 1.65 22 22.9 0.67 21 390.5 29.64 10 45.90 9 66.4 1.72 20 21.8 0.68 19 348.3 29.81 11 46.02 11 64.0 1.98 19 23.0 0.60 16 315.0 20.31 12 46.17 9 64.6 1.74 16 21.8 0.75 21 333.1 22.37 13 46.95 8 66.4 1.81 17 26.8 0.73 31 388.7 27.03 14 48.23 7 66.6 1.63 24 25.7 0.72 28 407.2 25.40 15 49.44 10 67.2 1.79 17 24.2 0.70 20 399.6 29.96 16 53.03 12 71.8 1.77 25 27.4 0.65 20 341.3 29.95 17 53.28 9 75.7 1.69 17 25.3 0.76 30 431.0 26.14 18 53.52 8 75.8 1.82 27 30.5 0.62 24 374.5 26.93 19 59.85 11 73.8 2.05 20 25.8 0.49 29 505.0 31.54 20 61.58 10 77.8 2.04 17 22.1 0.65 31 560.8 33.02 Ave 46.92 8 65.4 1.80 18 23.2 0.66 23 385.4 27.22 +/- 6.35 2 6.5 0.14 4 2.9 0.07 5 60.0 3.86 Min 39.00 5 56.2 1.63 10 19.2 0.49 15 315.0 20.07 Max 61.58 12 77.8 2.05 27 30.5 0.76 31 560.8 33.02 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 3.94 18 1.05 1.30 + ++*++++++++++++++ # peak 298 # SUP 1.09 Upper HA ALA 20 - HN THR 23 3.98 20 1.56 2.05 ++++++++++++++++++*+ # peak 328 # SUP 2.26 Upper HB2 ASN 28 - HN GLN 30 3.26 20 1.27 1.40 ++++++++++++++++++*+ # peak 2439 # SUP 4.42 HB2 ASN 28 - HE1 HIS 122 # SUP 0.45 HN GLU- 14 - HB2 ASN 28 # SUP 0.02 HN GLN 30 - HB2 ASN 35 # SUP 0.26 Upper HN SER 37 - HB2 LYS+ 38 3.81 8 0.81 0.94 + + + + +++ * # peak 2529 # SUP 5.49 Upper HA SER 37 - HA LYS+ 38 3.67 7 0.77 1.24 + + * ++++ # peak 3097 # SUP 5.54 HA LYS+ 38 - HA LEU 40 # SUP 0.56 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA SER 37 - HA GLU- 100 # SUP 0.02 HA PRO 58 - HA GLU- 100 # SUP 0.02 HA GLU- 15 - HA GLU- 100 # SUP 0.02 HA GLN 17 - HA GLU- 100 # SUP 0.02 HA VAL 42 - HA GLU- 100 # SUP 0.02 HA SER 13 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA PRO 58 # SUP 0.02 Upper QG1 VAL 107 - HB ILE 119 3.36 14 1.10 1.75 ++ ++*++ +++++ ++ # peak 3185 # SUP 0.94 QG1 VAL 107 - HB VAL 108 # SUP 4.31 HG2 PRO 58 - QG1 VAL 107 # SUP 0.36 HB2 PRO 93 - QG1 VAL 107 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.89 20 1.69 2.04 +++++++++++++++++++* # peak 3288 # SUP 6.21 HB VAL 108 - HA THR 118 # SUP 0.55 Upper HA THR 118 - HG12 ILE 119 3.91 20 1.39 1.75 +++*++++++++++++++++ # peak 3289 # SUP 6.83 Angle PSI ALA 20 113.00 151.00 20 13.51 20.30 +++++++++++++++++*++ Angle PSI CYS 21 114.00 142.00 20 24.88 33.02 +++++++++++++++++++* Angle PHI ASN 28 285.00 305.00 8 4.56 10.03 * + ++++ ++ Angle PSI ASN 28 312.00 332.00 9 4.70 10.98 + +* + + +++ + Angle PSI GLU- 29 312.00 334.00 7 3.88 9.12 + +++ +* + Angle PHI GLN 30 286.00 306.00 6 3.01 8.98 * ++ + + + Angle PHI LYS+ 33 287.00 307.00 7 4.29 9.09 * ++ ++ ++ Angle PSI ALA 34 308.00 328.00 9 5.31 12.97 + + ++ + + ++* Angle PHI SER 37 258.00 294.00 19 9.31 11.50 +++++++++++++++++* + Angle PSI SER 37 344.00 16.00 8 4.06 7.56 +* ++ + +++ Angle PSI ASP- 44 93.00 133.00 9 3.85 11.93 + + + + ++ *++ Angle PSI CYS 53 306.00 326.00 9 4.61 7.04 * +++++ + ++ Angle PHI ALA 91 215.00 281.00 12 6.26 12.63 * ++ + ++++ ++ + + Angle PSI ALA 91 131.00 161.00 19 21.23 29.96 ++++++++++++ +*+++++ Angle PHI MET 92 230.00 272.00 20 19.98 27.04 +++++++++*++++++++++ Angle PSI MET 92 101.00 153.00 7 6.51 20.19 + + + + + + * Angle PSI PHE 97 121.00 145.00 6 3.65 12.32 + + * + + + Angle PHI VAL 107 225.00 245.00 16 7.23 17.46 ++++ ++++*++++ + ++ Angle PSI VAL 107 109.00 145.00 20 10.93 14.76 ++++++++++++++*+++++ Angle PHI VAL 108 247.00 289.00 13 5.61 11.08 + ++ +++++* + + + + Angle PHI ASP- 113 285.00 305.00 6 4.88 22.69 +++ + + * Angle PHI ILE 119 286.00 306.00 6 4.05 15.12 ++++ + * 8 violated distance constraints. 22 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.94 +/- 0.55 A (1.41..3.18 A) Average heavy atom RMSD to mean : 2.41 +/- 0.50 A (1.85..3.50 A)