Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.36 39 0.0155 0.80 6 16.8 0.30 10 1.9819 17.00 2 8.56 41 0.0159 0.81 7 17.2 0.29 10 1.9864 16.61 3 8.63 42 0.0155 0.80 6 16.9 0.30 12 2.0117 17.00 4 8.64 43 0.0157 0.79 6 15.5 0.30 8 1.9218 17.02 5 8.65 39 0.0162 0.80 4 16.3 0.27 8 1.9404 16.36 6 8.71 40 0.0151 0.77 4 15.6 0.31 10 1.9892 17.05 7 8.83 38 0.0159 0.80 2 15.9 0.27 10 1.9524 16.36 8 8.85 39 0.0161 0.80 7 16.6 0.31 10 1.9936 16.85 9 8.90 42 0.0164 0.80 2 16.9 0.27 7 1.9495 16.31 10 8.97 40 0.0156 0.77 9 16.7 0.29 11 1.9859 16.98 11 8.97 44 0.0159 0.80 4 17.0 0.29 9 1.9630 16.81 12 9.03 40 0.0163 0.80 5 17.1 0.29 8 1.9222 16.55 13 9.05 45 0.0160 0.79 3 17.6 0.29 10 2.0156 17.21 14 9.18 39 0.0159 0.80 4 16.4 0.28 10 1.9657 16.50 15 9.19 40 0.0167 0.80 6 19.2 0.29 10 2.0081 17.07 16 9.19 44 0.0167 0.80 3 16.5 0.26 10 2.0286 17.17 17 9.22 39 0.0157 0.80 4 16.7 0.30 10 1.9997 17.03 18 9.23 42 0.0157 0.80 3 15.7 0.30 9 1.9599 16.86 19 9.36 39 0.0169 0.80 4 17.3 0.26 7 1.8991 16.27 20 9.38 46 0.0165 0.80 5 17.1 0.30 8 1.9310 16.77 Ave 8.95 41 0.0160 0.80 5 16.7 0.29 9 1.9703 16.79 +/- 0.28 2 0.0005 0.01 2 0.8 0.02 1 0.0347 0.30 Min 8.36 38 0.0151 0.77 2 15.5 0.26 7 1.8991 16.27 Max 9.38 46 0.0169 0.81 9 19.2 0.31 12 2.0286 17.21 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - H ARG 70 5.50 7 0.09 0.17 + + +++ + * peak 97 Upper QD PHE 47 - QG1 VAL 388 4.75 16 0.12 0.16 + ++++*+ ++++ +++++ peak 4111 Upper HZ PHE 47 - HB VAL 388 4.03 20 0.19 0.31 +*++++++++++++++++++ peak 290 Upper QD TYR 52 - H ALA 61 5.50 6 0.09 0.14 + * + + + + peak 870 Upper QD TYR 52 - QD1 LEU 396 4.32 20 0.44 0.57 ++++++++*+++++++++++ peak 251 Upper QE TYR 52 - QB ALA 395 4.23 20 0.38 0.51 +++++++++++++++*++++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 18 0.13 0.17 ++*+++ ++ ++++++++++ peak 8330 Upper H GLN 59 - HG LEU 62 5.50 20 0.42 0.50 +++++++*++++++++++++ peak 839 Upper H LEU 62 - HG LEU 62 3.15 20 0.80 0.81 +*++++++++++++++++++ peak 884 Upper QD1 LEU 62 - H ALA 415 5.50 19 0.13 0.16 + +*++++++++++++++++ peak 1288 Upper QD2 LEU 62 - HG3 PRO 412 5.50 20 0.26 0.28 ++++*+++++++++++++++ peak 3749 Upper QD2 LEU 62 - H ALA 415 5.50 20 0.16 0.21 +++*++++++++++++++++ peak 2312 Upper HA LEU 65 - QD1 LEU 65 3.70 20 0.17 0.18 +++++++++++*++++++++ peak 8287 Upper QQD LEU 73 - HG LEU 387 3.26 18 0.18 0.25 +++++++++ + ++++*+++ peak 8278 Upper HD2 PRO 75 - HG LEU 384 4.55 6 0.07 0.12 + *++ + + peak 2684 Upper H LEU 87 - QG1 VAL 88 5.30 20 0.30 0.37 ++++++++++++*+++++++ peak 1105 Upper HG LEU 87 - QQD LEU 373 3.26 20 0.20 0.25 ++++++++++++++++*+++ peak 8278 Upper HB VAL 88 - HZ PHE 347 4.03 20 0.19 0.29 +*++++++++++++++++++ peak 290 Upper QG1 VAL 88 - QD PHE 347 4.75 16 0.13 0.17 + ++++++ +*++ +++++ peak 4111 Upper HB3 LEU 89 - H LEU 93 5.50 7 0.09 0.12 ++++ + + * peak 1175 Upper QD1 LEU 93 - H ALA 115 5.50 10 0.08 0.14 + +* + ++ + + ++ peak 3299 Upper QB ALA 95 - QE TYR 352 4.23 20 0.39 0.47 +++++++++++++++*++++ peak 234 Upper HB3 LEU 96 - QE TYR 352 3.47 17 0.12 0.14 +++* ++ +++++++++++ peak 8330 Upper QD1 LEU 96 - H ALA 102 5.50 20 0.17 0.22 ++*+++++++++++++++++ peak 1212 Upper QD1 LEU 96 - QD TYR 352 4.32 20 0.52 0.57 ++++++++*+++++++++++ peak 251 Upper H GLN 101 - HE22 GLN 101 5.50 20 0.15 0.16 +++++++++++++++++++* peak 482 Upper HG3 PRO 112 - QD2 LEU 362 5.50 20 0.26 0.28 +*++++++++++++++++++ peak 3749 Upper H ALA 115 - QD1 LEU 362 5.50 19 0.13 0.17 + +*++++++++++++++++ peak 1288 Upper H ALA 115 - QD2 LEU 362 5.50 20 0.17 0.22 +++*++++++++++++++++ peak 2312 Upper HB3 LEU 118 - H GLY 121 5.50 13 0.10 0.13 ++ +++ +++ *+ +++ peak 3907 Upper QG2 THR 356 - HE22 GLN 364 5.50 13 0.10 0.13 + +++ +++++ + *++ peak 928 Upper H GLN 359 - HG LEU 362 5.50 20 0.42 0.50 +++++++*++++++++++++ peak 839 Upper HA GLN 359 - QD1 LEU 362 4.98 6 0.08 0.15 ++ ++ * + peak 2290 Upper H LEU 362 - HG LEU 362 3.15 20 0.80 0.81 +*++++++++++++++++++ peak 884 Upper HA LEU 365 - QD1 LEU 365 3.70 19 0.16 0.18 + +++++++++++*++++++ peak 8287 Upper H LEU 387 - QG1 VAL 388 5.30 20 0.30 0.36 ++++++++++++*+++++++ peak 1105 Upper HB3 LEU 389 - H LEU 393 5.50 7 0.09 0.12 ++* + + + + peak 1175 Upper QD1 LEU 393 - H ALA 415 5.50 7 0.08 0.13 + + + + * ++ peak 3299 Upper H LEU 396 - HA GLN 401 5.50 19 0.13 0.15 +++++++++++++*+ ++++ peak 3521 Upper QD1 LEU 396 - HG12 ILE 400 5.49 15 0.12 0.17 ++++ + + +++*++ ++ + peak 3468 Upper H GLN 401 - HE22 GLN 401 5.50 20 0.14 0.16 ++++++++++++++++++*+ peak 482 Upper HB3 LEU 418 - H GLY 421 5.50 13 0.10 0.13 ++ +++ + + +* ++++ peak 3907 VdW CG1 VAL 88 - C VAL 88 2.90 8 0.20 0.25 +++ + + + * + VdW HB3 LEU 96 - HD2 PRO 97 2.00 20 0.28 0.30 +++++*++++++++++++++ VdW CG2 ILE 100 - C ILE 100 2.90 9 0.20 0.21 + *+ + ++ ++ + VdW CG1 VAL 388 - C VAL 388 2.90 8 0.20 0.25 +++ + + + * + VdW HB3 LEU 396 - HD2 PRO 397 2.00 20 0.29 0.31 +++++++*++++++++++++ VdW CG2 ILE 400 - C ILE 400 2.90 15 0.20 0.22 ++++ * + ++++++ ++ + Angle PSI PRO 58 -41.00 -31.00 15 5.50 7.01 +++ ++++ *+ ++++++ Angle PHI GLN 59 -77.00 -57.00 20 6.99 7.35 ++*+++++++++++++++++ Angle PSI PRO 97 132.20 154.90 20 16.60 17.17 +++++++++++++++*++++ Angle PSI PRO 98 -46.00 -28.00 20 5.54 6.38 +++++++++++++++*++++ Angle PHI ILE 100 -73.00 -53.00 19 5.87 6.42 +++++*++++++++++++ + Angle PSI PRO 358 -41.00 -31.00 12 5.50 7.28 +++ +++ * +++++ Angle PHI GLN 359 -77.00 -57.00 20 7.12 8.24 +++++++++++++++++*++ Angle PSI PRO 397 132.20 154.90 20 16.65 17.21 ++++++++++++*+++++++ Angle PSI PRO 398 -46.00 -28.00 18 5.26 5.58 +*++ +++ +++++++++++ Angle PHI ILE 400 -73.00 -53.00 20 6.10 6.78 +++++++++++++++++*++ 42 violated distance constraints. 10 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.29 +/- 0.09 A (0.19..0.53 A; 20 structures) Average heavy atom RMSD to mean : 0.66 +/- 0.07 A (0.53..0.76 A; 20 structures)