Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.19 20 0.0178 0.68 6 17.0 0.34 1 0.8438 5.44 2 8.48 20 0.0180 0.73 6 18.2 0.31 1 0.6857 5.22 3 8.58 19 0.0186 0.86 8 17.9 0.24 0 0.6846 3.77 4 8.63 22 0.0182 0.58 4 17.8 0.35 1 0.7615 5.75 5 8.64 18 0.0189 0.78 5 17.0 0.26 1 0.6153 5.03 6 8.74 18 0.0185 0.68 4 17.2 0.25 1 0.7201 5.02 7 8.76 22 0.0188 0.68 5 18.3 0.25 0 0.6787 4.78 8 8.78 20 0.0187 0.74 5 17.5 0.25 0 0.6336 3.97 9 8.87 20 0.0192 0.74 5 18.3 0.26 0 0.6455 4.64 10 8.91 15 0.0194 0.77 5 19.5 0.26 0 0.6931 4.48 11 8.92 20 0.0182 0.62 7 17.9 0.32 1 0.8711 5.29 12 9.07 23 0.0192 0.63 5 16.9 0.35 1 0.6762 5.65 13 9.20 23 0.0190 0.64 4 20.8 0.33 1 0.8747 5.22 14 9.23 26 0.0191 0.55 5 20.3 0.32 0 0.7101 4.80 15 9.24 18 0.0190 0.70 4 19.4 0.32 2 0.8025 5.24 16 9.29 23 0.0186 0.66 5 19.7 0.34 1 0.7462 5.89 17 9.37 26 0.0194 0.66 4 19.1 0.25 0 0.7432 4.50 18 9.42 18 0.0188 0.55 8 19.2 0.40 1 0.6562 5.74 19 9.46 22 0.0187 0.71 5 18.4 0.25 0 0.7834 4.85 20 9.52 20 0.0183 0.56 10 20.1 0.35 2 0.8029 5.59 Ave 8.96 21 0.0187 0.68 6 18.5 0.30 1 0.7314 5.04 +/- 0.36 3 0.0004 0.08 2 1.2 0.05 1 0.0758 0.57 Min 8.19 15 0.0178 0.55 4 16.9 0.24 0 0.6153 3.77 Max 9.52 26 0.0194 0.86 10 20.8 0.40 2 0.8747 5.89 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB GLN 59 - QB ALA 416 3.51 8 0.16 0.27 ++ +++ + + * peak 18137 Upper H ARG 70 - QB LEU 384 5.01 7 0.15 0.33 ++ + *++ + peak 18249 Upper HG LEU 73 - QE MET 83 4.79 8 0.15 0.28 + ++ + + * ++ peak 4249 Upper QB LEU 84 - H ARG 370 5.01 6 0.15 0.32 + + *++ + peak 8249 Upper QQD LEU 89 - HG2 PRO 112 3.87 19 0.30 0.48 ++++++++*++++++++++ peak 4472 Upper HB2 LEU 96 - QD TYR 352 4.80 15 0.23 0.29 ++ ++++++ ++ ++ *++ peak 18341 Upper HG LEU 96 - QG2 VAL 119 4.46 8 0.18 0.26 + + + *+ + ++ peak 4492 Upper HB2 PRO 97 - HG12 ILE 100 4.99 20 0.42 0.44 ++++++++++*+++++++++ peak 4266 Upper HD3 PRO 97 - HG12 ILE 100 5.05 20 0.37 0.42 +++++++++*++++++++++ peak 3377 Upper H GLU 114 - HG2 GLU 114 4.06 20 0.55 0.57 ++++++++++++++++++*+ peak 1276 Upper HA ALA 116 - HB VAL 119 4.15 20 0.27 0.36 +++++++++*++++++++++ peak 4272 Upper QB ALA 116 - QB GLN 359 3.51 9 0.18 0.31 ++ ++*+ + + + peak 8137 Upper H ALA 117 - HG3 PRO 358 5.23 16 0.25 0.30 + +++++++*+ +++++ + peak 1291 Upper HB VAL 119 - HG2 PRO 358 4.41 20 0.67 0.86 ++*+++++++++++++++++ peak 18428 Upper QG2 VAL 119 - QD TYR 352 4.35 20 0.37 0.52 +++++++++*++++++++++ peak 10350 Upper QE TYR 352 - QB ALA 361 3.38 9 0.18 0.24 *+ +++ + + + + peak 10233 Upper HG LEU 373 - QE MET 383 4.79 8 0.14 0.28 + + + +++ * + peak 14249 Upper QQD LEU 389 - HG2 PRO 412 3.87 20 0.32 0.49 +++++++++*++++++++++ peak 14472 Upper HB2 PRO 397 - HG12 ILE 400 4.99 20 0.42 0.43 *+++++++++++++++++++ peak 14266 Upper HD3 PRO 397 - HG12 ILE 400 5.05 20 0.37 0.40 ++++++++++++++++++*+ peak 14413 Upper H GLU 414 - HG2 GLU 414 4.06 20 0.56 0.57 ++++++++++++++++++*+ peak 11276 Upper HA LEU 418 - QD2 LEU 418 3.21 6 0.17 0.24 *+ ++ ++ peak 14488 VdW CG HIS 51 - C HIS 51 2.90 8 0.18 0.25 + + + + * + + + VdW CG GLU 67 - C GLU 67 2.90 11 0.14 0.24 +++ + ++ +* + ++ VdW O ALA 115 - HG LEU 118 2.30 10 0.24 0.40 ++ + +++ ++ * + VdW HA ALA 116 - CG2 VAL 119 2.60 17 0.22 0.27 ++ ++++++ +++ +*++++ VdW H LEU 118 - CG LEU 118 2.55 19 0.25 0.28 +++++++++++++ +++++* VdW CG HIS 351 - C HIS 351 2.90 7 0.17 0.25 + + + + *+ + VdW CG GLU 367 - C GLU 367 2.90 11 0.14 0.24 +++ + *+ ++ + ++ VdW H LEU 418 - CG LEU 418 2.55 14 0.20 0.23 +++ ++++*++ ++++ Angle PSI ALA 116 -50.00 -30.00 11 4.73 5.89 + +++ +++ +* + + 22 violated distance constraints. 8 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.33 +/- 0.12 A (0.17..0.64 A; 20 structures) Average heavy atom RMSD to mean : 0.74 +/- 0.07 A (0.58..0.89 A; 20 structures)