Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.26 49 0.0255 0.82 7 21.8 0.31 8 1.5416 10.22 2 14.33 48 0.0253 0.79 7 22.7 0.34 7 1.5407 10.32 3 14.41 47 0.0256 0.80 5 22.8 0.33 9 1.5429 10.04 4 14.61 45 0.0256 0.83 9 22.8 0.33 8 1.5120 10.06 5 14.78 49 0.0267 0.83 8 20.7 0.31 7 1.3747 9.44 6 14.80 45 0.0256 0.76 10 22.7 0.32 7 1.5285 10.08 7 14.83 46 0.0259 0.86 9 22.0 0.32 7 1.5134 10.19 8 15.00 46 0.0264 0.86 11 22.4 0.33 6 1.3338 8.94 9 15.04 49 0.0260 0.85 10 23.7 0.28 8 1.5499 10.27 10 15.20 56 0.0262 0.84 7 23.3 0.29 7 1.5386 9.62 11 15.32 49 0.0259 0.81 9 23.9 0.34 7 1.5693 10.08 12 15.35 47 0.0261 0.83 11 22.6 0.34 8 1.5798 10.53 13 15.46 52 0.0272 1.07 8 22.5 0.33 5 1.3274 9.09 14 15.47 50 0.0264 0.84 8 24.5 0.31 8 1.5856 9.17 15 15.78 45 0.0264 0.86 9 22.9 0.39 10 1.5867 10.67 16 15.79 49 0.0270 0.99 10 23.4 0.31 6 1.3806 10.35 17 15.87 47 0.0266 0.85 11 23.6 0.31 8 1.6064 11.06 18 15.89 47 0.0260 0.82 14 24.3 0.33 7 1.6710 10.88 19 15.91 50 0.0264 0.77 10 25.4 0.29 7 1.4950 9.82 20 15.94 49 0.0264 1.00 16 23.3 0.31 6 1.6512 11.93 Ave 15.20 48 0.0262 0.85 9 23.1 0.32 7 1.5214 10.14 +/- 0.55 3 0.0005 0.08 2 1.0 0.02 1 0.0943 0.69 Min 14.26 45 0.0253 0.76 5 20.7 0.28 5 1.3274 8.94 Max 15.94 56 0.0272 1.07 16 25.4 0.39 10 1.6710 11.93 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HZ PHE 47 - HG LEU 387 4.39 17 0.24 0.33 +++++ *+++++++++++ peak 296 Upper QE TYR 52 - QB ALA 395 4.87 19 0.24 0.27 ++++++++ +++*+++++++ peak 18176 Upper QE TYR 52 - QB LEU 396 3.81 9 0.20 0.23 ++ +++++ +* peak 8330 Upper HG LEU 62 - QG PRO 412 4.71 17 0.39 0.51 ++++++++ *++++++++ peak 13779 Upper HE3 TRP 72 - QD2 LEU 73 4.92 19 0.47 0.60 +++++++*+++++++++++ peak 211 Upper HE1 TRP 72 - QD2 LEU 73 5.50 19 0.40 0.46 +++++++++++*+++++++ peak 1791 Upper HH2 TRP 72 - QB GLU 390 5.50 14 0.21 0.35 ++++ ++ *+ ++ ++ ++ peak 13205 Upper HA LEU 73 - QE MET 383 5.50 20 0.71 0.82 +++++++++++*++++++++ peak 2648 Upper QB LEU 73 - QG MET 83 5.18 12 0.19 0.31 ++ +++ + ++ + ++* peak 2961 Upper HB2 LEU 73 - QE MET 383 5.48 19 0.35 0.46 +++++++++++++*+++++ peak 1902 Upper QD1 LEU 73 - H MET 83 5.50 19 0.33 0.63 +++++++++++++++*+++ peak 1421 Upper QQD LEU 73 - H LEU 86 4.57 17 0.22 0.27 ++++++++++*+++ +++ peak 1101 Upper QQD LEU 73 - HA LEU 86 5.44 7 0.17 0.30 + + +*++ + peak 1785 Upper QD1 LEU 73 - QE MET 383 3.90 19 0.77 1.07 ++++++++++++*++++++ peak 1921 Upper QQD LEU 73 - QB LEU 384 4.37 8 0.17 0.27 + + + +++ *+ peak 14255 Upper QD1 LEU 73 - QB LEU 384 5.10 15 0.25 0.40 ++++ + +*++++ ++++ peak 12939 Upper QD2 LEU 73 - H LEU 86 5.50 16 0.25 0.50 +++++ +++++ +++*++ peak 1101 Upper H ARG 78 - QE MET 83 4.18 20 0.54 0.66 ++++++++++++*+++++++ peak 1647 Upper QB ARG 78 - QG MET 83 4.27 16 0.21 0.28 +++++++++++ +* +++ peak 2946 Upper HA SER 79 - QE MET 83 5.12 9 0.18 0.28 ++++ + ++ +* peak 1644 Upper HA LYS 80 - QE MET 83 3.50 8 0.17 0.26 ++* + + +++ peak 1639 Upper HA LYS 80 - QE MET 383 3.46 12 0.33 0.60 + *+ + + + ++++++ peak 18127 Upper H GLU 81 - QE MET 83 5.48 18 0.50 0.58 +++++++*++++ ++ ++++ peak 1649 Upper H GLN 82 - QE MET 83 5.37 10 0.18 0.25 +++ + ++ ++ + * peak 1646 Upper QE MET 83 - HA LEU 373 5.50 20 0.72 0.80 ++++++*+++++++++++++ peak 12648 Upper QE MET 83 - HB2 LEU 373 5.48 18 0.36 0.46 ++++++++++++ *+ ++++ peak 11902 Upper QE MET 83 - QD1 LEU 373 3.90 20 0.78 0.86 +++++++*++++++++++++ peak 11921 Upper QE MET 83 - HA LYS 380 3.46 12 0.31 0.68 +++ ++ + + + +* ++ peak 8127 Upper QB LEU 84 - QQD LEU 373 4.37 10 0.19 0.34 ++ ++ + ++ +*+ peak 4255 Upper QB LEU 84 - QD1 LEU 373 5.10 17 0.31 0.45 ++++*+++++++ + ++++ peak 2939 Upper H LEU 86 - HB3 LEU 87 5.50 20 0.41 0.50 +++++++++++++++*++++ peak 3103 Upper HG LEU 87 - H VAL 88 4.49 19 0.39 0.44 ++*+++++++++++++++ + peak 1118 Upper HG LEU 87 - HZ PHE 347 4.39 19 0.23 0.43 +++++++++++++++++ *+ peak 10296 Upper QB GLU 90 - HH2 TRP 372 5.50 11 0.22 0.31 ++ + +* + + ++++ peak 3205 Upper QB ALA 95 - QE TYR 352 4.87 19 0.25 0.28 ++ ++*++++++++++++++ peak 8176 Upper QD2 LEU 96 - HB3 GLN 101 5.50 19 0.23 0.25 +++*+ ++++++++++++++ peak 4418 Upper QG PRO 112 - HG LEU 362 4.71 18 0.39 0.51 +++*++++ ++ ++++++++ peak 3779 Upper HE3 TRP 372 - QD2 LEU 373 4.92 20 0.52 0.60 +++++++++++++++*++++ peak 10211 Upper HE1 TRP 372 - QD2 LEU 373 5.50 20 0.43 0.49 ++++++++*+++++++++++ peak 11791 Upper QB LEU 373 - QG MET 383 5.18 13 0.21 0.38 +++ ++ +++ ++++ * peak 12961 Upper QD1 LEU 373 - H MET 383 5.50 20 0.35 0.49 ++++*+++++++++++++++ peak 11421 Upper QQD LEU 373 - H LEU 386 4.57 19 0.24 0.30 ++++++++++++*+ +++++ peak 11101 Upper QQD LEU 373 - HA LEU 386 5.44 8 0.20 0.30 + + +* ++ ++ peak 11785 Upper QD2 LEU 373 - H LEU 386 5.50 16 0.25 0.35 +++++ +* +++++ +++ + peak 11101 Upper H ARG 378 - QE MET 383 4.18 20 0.55 0.67 ++++*+++++++++++++++ peak 11647 Upper QB ARG 378 - QG MET 383 4.27 17 0.23 0.31 ++++ ++ ++++++ *++++ peak 12946 Upper HA SER 379 - QE MET 383 5.12 13 0.22 0.39 +++ ++ ++++ ++* + peak 11644 Upper H GLU 381 - QE MET 383 5.48 18 0.49 0.58 ++++ ++ ++++*+++++++ peak 11649 Upper H GLN 382 - QE MET 383 5.37 11 0.16 0.25 ++++ + + + ++* + peak 11646 Upper H LEU 386 - HB3 LEU 387 5.50 20 0.41 0.48 ++++*+++++++++++++++ peak 13103 Upper HG LEU 387 - H VAL 388 4.49 19 0.39 0.44 ++*+++++ +++++++++++ peak 11118 Upper QD2 LEU 396 - HB3 GLN 401 5.50 20 0.23 0.24 *+++++++++++++++++++ peak 14418 VdW CG HIS 51 - C HIS 51 2.90 7 0.17 0.25 + ++ * ++ + VdW O LEU 73 - C ARG 74 2.80 17 0.29 0.34 ++++++++++*+ ++ +++ VdW HB3 PRO 75 - CE MET 83 2.60 10 0.20 0.26 + *+ + + + ++++ VdW O SER 79 - SD MET 83 3.10 17 0.23 0.30 +++++++++ ++ +* ++++ VdW CG HIS 351 - C HIS 351 2.90 9 0.17 0.23 + ++++ + +* + VdW O LEU 373 - C ARG 374 2.80 20 0.31 0.34 +*++++++++++++++++++ VdW HB3 PRO 375 - CE MET 383 2.60 11 0.21 0.33 + ++ ++ + *+ +++ VdW O SER 379 - SD MET 383 3.10 18 0.23 0.29 ++++ ++ ++++++++++*+ VdW HA LYS 380 - SD MET 383 2.80 7 0.18 0.31 + + + +++* Angle PHI GLU 81 -73.00 -53.00 18 9.10 10.67 ++++++++++++ +* ++++ Angle PSI GLN 82 -48.00 -28.00 11 4.92 6.66 ++++ * + ++ ++ + Angle PSI MET 83 -52.00 -32.00 10 4.47 6.69 ++ +++ ++* ++ Angle PHI VAL 88 -78.00 -58.00 18 5.93 7.51 ++++++++++*+ ++++++ Angle PHI GLU 376 -78.00 -58.00 9 5.02 10.68 + + + ++ ++ +* Angle PHI GLU 381 -73.00 -53.00 18 9.19 11.93 ++++ ++ +++++++++++* Angle PSI GLN 382 -48.00 -28.00 13 5.06 6.84 ++ ++ * +++++++ + Angle PSI MET 383 -52.00 -32.00 12 4.91 9.60 ++++ ++++++ +* Angle PHI VAL 388 -78.00 -58.00 18 6.05 7.57 ++*+++++ +++++++++ + 52 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.38 +/- 0.13 A (0.24..0.66 A; 20 structures) Average heavy atom RMSD to mean : 0.83 +/- 0.10 A (0.70..1.05 A; 20 structures)