Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.20 35 0.0282 1.00 10 16.4 0.25 1 0.8517 5.61 2 11.25 34 0.0285 0.99 8 16.6 0.29 0 0.8622 4.05 3 11.56 32 0.0279 0.98 6 15.8 0.25 1 0.9206 5.79 4 11.64 39 0.0296 0.99 9 16.8 0.28 2 0.9100 5.53 5 11.71 34 0.0281 0.99 12 16.3 0.30 0 0.8078 4.52 6 11.78 35 0.0282 1.00 9 17.7 0.35 1 0.9073 5.79 7 11.81 40 0.0293 0.99 13 18.7 0.30 1 0.8866 5.71 8 11.85 33 0.0278 1.00 9 18.4 0.26 2 0.9559 6.02 9 11.90 34 0.0286 0.99 9 16.0 0.27 0 0.8820 4.93 10 12.23 35 0.0307 1.03 6 17.0 0.23 1 0.8076 7.16 11 12.30 35 0.0285 1.00 8 17.4 0.26 0 0.7862 4.59 12 12.50 34 0.0291 0.99 11 17.0 0.30 2 0.9217 6.02 13 12.52 35 0.0292 0.99 8 17.4 0.30 2 0.8834 5.62 14 12.58 36 0.0284 0.99 12 17.8 0.28 0 0.8567 4.44 15 12.63 38 0.0285 0.99 13 17.1 0.26 2 0.9473 5.79 16 12.64 39 0.0301 1.00 9 16.4 0.24 0 0.9009 4.87 17 12.65 39 0.0301 1.00 8 18.5 0.24 2 0.9614 5.62 18 12.79 40 0.0304 0.99 9 17.0 0.28 0 0.8734 4.72 19 12.80 38 0.0301 0.99 9 16.6 0.23 0 0.8421 4.45 20 12.85 43 0.0314 1.00 10 16.6 0.30 0 0.8221 4.39 Ave 12.16 36 0.0291 1.00 9 17.1 0.27 1 0.8793 5.28 +/- 0.52 3 0.0010 0.01 2 0.8 0.03 1 0.0491 0.75 Min 11.20 32 0.0278 0.98 6 15.8 0.23 0 0.7862 4.05 Max 12.85 43 0.0314 1.03 13 18.7 0.35 2 0.9614 7.16 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.62 11 0.17 0.27 +++ ++* +++ + + peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.37 0.43 ++++++++++*+++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 15 0.27 0.38 ++ + ++++++*++ +++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 12 0.20 0.29 + + ++ *+ ++++++ peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.37 0.46 +++++++++++++++++*++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 16 0.22 0.31 ++*++++++ +++ ++ + + peak 231 Upper QB GLU 53 - QB ALA 61 4.54 20 0.24 0.27 +++++++++++++++++*++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 16 0.23 0.30 +++ +++++++++*+ + + peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 14 0.21 0.33 + ++ + ++++ ++*+ ++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 20 0.23 0.26 ++++++++++++++++++*+ peak 860 Upper HA ALA 61 - QB GLN 64 3.93 8 0.09 0.24 + +* + + ++ + peak 4210 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.29 0.36 +++++++++++++++*++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 6 0.19 0.26 + + * + + + peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.55 0.59 ++*+++++++++++++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 20 0.30 0.54 ++++++++++++++++*+++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 10 0.17 0.35 + + +++ * ++++ peak 939 Upper H GLU 67 - H ARG 70 4.80 8 0.17 0.32 *+ ++ + ++ + peak 195 Upper HA GLU 67 - HD3 ARG 70 5.23 12 0.18 0.33 ++ +++++ +* + ++ peak 2591 Upper HA CYS 69 - H ARG 74 5.50 7 0.17 0.30 +++ * + + + peak 4237 Upper H TRP 72 - QD2 LEU 73 5.50 8 0.16 0.42 + + + + +++ * peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.73 17 0.54 0.93 +++++++++++ +++ +*+ peak 226 Upper HZ2 TRP 72 - HG LEU 86 4.50 10 0.18 0.39 + *++ +++++ + peak 3564 Upper H LEU 73 - HD2 PRO 75 5.50 6 0.14 0.38 ++ ++* + peak 2707 Upper QQD LEU 73 - QE MET 83 3.37 10 0.29 0.54 + + + + +++++ * peak 4258 Upper QD1 LEU 73 - QE MET 83 4.25 7 0.13 0.29 * + + + ++ + peak 4258 Upper QD2 LEU 73 - HG LEU 387 4.59 9 0.11 0.31 +++++++ * + peak 8184 Upper H GLU 76 - QE MET 83 4.34 8 0.21 0.38 + + * + +++ + peak 1012 Upper H GLU 76 - QB LYS 380 4.23 14 0.29 0.49 ++ + ++ ++ ++++*+ + peak 1014 Upper H ARG 78 - QG MET 83 5.11 20 0.55 0.79 +++++++++++++++*++++ peak 1022 Upper QG LYS 80 - QE MET 83 3.94 12 0.23 0.45 +++ +* + + ++ +++ peak 8123 Upper H LEU 87 - HG LEU 87 3.44 15 0.23 0.34 + ++++++++ + ++*++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 15 0.24 0.32 +++ +++++++ ++ + *+ peak 8273 Upper QQD LEU 87 - HZ2 TRP 372 4.12 9 0.17 0.28 + ++++ + + + * peak 8227 Upper H PHE 92 - HA LEU 93 4.84 20 0.36 0.44 ++++++*+++++++++++++ peak 428 Upper H LEU 96 - QG2 ILE 100 5.27 19 0.26 0.36 +++++++++*++++ +++++ peak 1673 Upper H LEU 96 - HA GLN 101 5.44 15 0.22 0.30 ++*+++ +++++ ++ ++ peak 462 Upper QB PRO 97 - QG2 ILE 100 3.91 20 1.00 1.03 +++++++++*++++++++++ peak 1612 Upper HB3 PRO 97 - HG12 ILE 100 5.33 20 0.73 0.74 ++++++++++++++*+++++ peak 4263 Upper HA GLU 99 - H ALA 102 3.58 20 0.27 0.33 +++++++++*++++++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 20 0.37 0.39 ++++++++++++++*+++++ peak 232 Upper HA LEU 122 - QD1 LEU 122 3.23 16 0.24 0.39 ++*++ + +++ +++++++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 9 0.11 0.26 + +++* + + + + VdW HD2 TYR 52 - HD3 PRO 397 2.00 8 0.09 0.23 + + * + ++ ++ VdW CA LEU 62 - CD2 LEU 62 3.00 20 0.21 0.23 +++++++++++++++++++* VdW CD1 TRP 72 - C TRP 72 3.10 16 0.24 0.35 +++++*+++ +++++ + + VdW HG2 PRO 97 - CB ILE 100 2.60 19 0.20 0.21 ++*++++++ ++++++++++ VdW HG2 PRO 97 - HB ILE 100 2.00 19 0.22 0.25 ++*++++++ ++++++++++ VdW HG2 PRO 97 - CG1 ILE 100 2.60 9 0.20 0.21 +++ + +++* + VdW CA LEU 122 - CD2 LEU 122 3.00 17 0.19 0.24 + ++*++++++++++++ + VdW SG CYS 369 - C CYS 369 3.10 15 0.19 0.30 +++ *++++++ + + +++ VdW CD1 TRP 372 - C TRP 372 3.10 10 0.19 0.23 ++ +*++ +++ + Angle PSI GLN 64 -51.00 -31.00 8 3.64 6.02 + ++ + + *+ + 41 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.41 +/- 0.13 A (0.23..0.77 A; 20 structures) Average heavy atom RMSD to mean : 0.86 +/- 0.09 A (0.70..1.04 A; 20 structures)