Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.71 20 0.0182 0.56 2 17.2 0.23 0 0.6001 3.12 2 7.96 23 0.0189 0.56 4 17.4 0.25 0 0.5450 3.05 3 8.09 21 0.0186 0.56 5 16.9 0.25 0 0.4934 2.61 4 8.21 21 0.0186 0.56 4 17.9 0.25 2 0.7338 5.63 5 8.42 21 0.0192 0.57 3 18.3 0.24 0 0.7198 4.46 6 8.54 26 0.0191 0.57 4 18.7 0.24 0 0.6910 4.03 7 8.54 27 0.0196 0.57 0 18.2 0.18 1 0.6396 5.23 8 8.57 17 0.0187 0.56 4 18.5 0.22 0 0.5190 2.72 9 8.59 30 0.0193 0.57 2 17.6 0.24 0 0.7644 4.56 10 8.66 28 0.0191 0.56 4 18.8 0.25 2 0.7997 5.03 11 8.74 24 0.0188 0.54 2 18.9 0.21 0 0.7541 4.00 12 8.81 25 0.0194 0.57 2 18.1 0.20 0 0.6468 3.94 13 8.83 22 0.0193 0.57 4 18.7 0.24 0 0.7047 4.79 14 8.90 27 0.0202 0.57 0 18.5 0.19 0 0.6907 4.02 15 8.91 23 0.0191 0.56 6 18.6 0.24 2 0.7606 5.33 16 8.94 26 0.0194 0.57 9 18.8 0.24 0 0.6366 4.86 17 8.95 20 0.0188 0.55 2 16.9 0.20 0 0.5568 3.58 18 8.97 26 0.0192 0.56 4 20.2 0.25 2 0.8223 5.61 19 8.98 25 0.0193 0.57 0 17.7 0.19 0 0.6395 3.50 20 8.98 29 0.0199 0.56 3 17.5 0.24 0 0.6849 3.84 Ave 8.61 24 0.0191 0.56 3 18.2 0.23 0 0.6701 4.20 +/- 0.36 3 0.0004 0.01 2 0.8 0.02 1 0.0905 0.90 Min 7.71 17 0.0182 0.54 0 16.9 0.18 0 0.4934 2.61 Max 8.98 30 0.0202 0.57 9 20.2 0.25 2 0.8223 5.63 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 9 0.14 0.42 + + ++ + + ++* peak 4152 Upper QD TYR 52 - HB2 LEU 396 4.80 15 0.23 0.29 ++ ++++*+ ++ +++++ peak 8341 Upper H GLN 59 - HG2 GLN 59 4.34 7 0.07 0.22 ++ + * + + + peak 835 Upper QB GLN 59 - QB ALA 416 3.51 11 0.17 0.26 + ++++ * + + +++ peak 18137 Upper QQD LEU 89 - HG2 PRO 112 3.87 20 0.35 0.45 +++++++++++++++*++++ peak 4472 Upper H LEU 96 - QG2 ILE 100 5.41 10 0.20 0.28 + *+++ ++++ + peak 1673 Upper HB2 LEU 96 - QD TYR 352 4.80 19 0.25 0.33 +++++++++++++*+++++ peak 18341 Upper HG LEU 96 - QG2 VAL 119 4.46 9 0.20 0.29 + + + + + + ++* peak 4492 Upper HB2 PRO 97 - HG12 ILE 100 4.99 20 0.43 0.45 ++++++++++++++++*+++ peak 4266 Upper HD3 PRO 97 - HG12 ILE 100 5.05 20 0.37 0.40 +++++++++++++*++++++ peak 4413 Upper HB2 PRO 109 - QD2 LEU 118 4.24 13 0.22 0.28 +++ +++ ++ + + +* + peak 3685 Upper H GLU 114 - HG2 GLU 114 4.06 20 0.56 0.57 +++++++++++++*++++++ peak 1276 Upper HA ALA 115 - QG1 VAL 119 4.21 10 0.21 0.29 ++ * ++++ + + + peak 3959 Upper HA ALA 116 - HB VAL 119 4.15 20 0.28 0.35 +++++++++++++*++++++ peak 4272 Upper H ALA 117 - HG3 PRO 358 5.23 17 0.22 0.28 +++++++ +++++* + +++ peak 1291 Upper HB VAL 119 - HG2 PRO 358 4.41 20 0.49 0.55 +++++++++++++*++++++ peak 18428 Upper QG2 VAL 119 - QD TYR 352 4.35 20 0.37 0.40 +++++++++++++++++*++ peak 10350 Upper H ARG 344 - HD2 ARG 344 5.50 10 0.15 0.42 ++ + ++ + + ++* peak 14152 Upper H GLN 359 - HG2 GLN 359 4.34 7 0.08 0.23 ++ * + + + + peak 10835 Upper QQD LEU 389 - HG2 PRO 412 3.87 20 0.33 0.46 ++++++++++++++++*+++ peak 14472 Upper H LEU 396 - QG2 ILE 400 5.41 7 0.19 0.23 ++ *++ + + peak 11673 Upper HB2 PRO 397 - HG12 ILE 400 4.99 20 0.41 0.42 ++++++++++++++++*+++ peak 14266 Upper HD3 PRO 397 - HG12 ILE 400 5.05 20 0.38 0.40 +++++++++++*++++++++ peak 13377 Upper HB2 PRO 409 - QD2 LEU 418 4.24 11 0.21 0.25 + + +++ ++ + ++ * peak 13685 Upper H GLU 414 - HG2 GLU 414 4.06 20 0.56 0.57 ++++++*+++++++++++++ peak 11276 VdW CG HIS 51 - C HIS 51 2.90 8 0.19 0.25 * + ++ ++ + + VdW CG GLU 67 - C GLU 67 2.90 13 0.17 0.24 ++++*+ + + + ++++ VdW CG HIS 351 - C HIS 351 2.90 7 0.17 0.24 + ++ ++ * + VdW CG GLU 367 - C GLU 367 2.90 12 0.17 0.24 +++ *+ + + + ++++ 25 violated distance constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.36 +/- 0.16 A (0.18..0.85 A; 20 structures) Average heavy atom RMSD to mean : 0.78 +/- 0.11 A (0.65..1.08 A; 20 structures)