Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.24 15 0.0156 0.44 0 11.6 0.18 0 0.5901 3.14 2 5.77 19 0.0173 0.46 1 11.6 0.25 1 0.6928 5.49 3 6.07 14 0.0163 0.46 3 12.4 0.28 0 0.6614 3.66 4 6.14 15 0.0175 0.57 3 12.8 0.32 0 0.6793 3.36 5 6.15 16 0.0168 0.43 4 14.6 0.28 0 0.6203 3.63 6 6.18 19 0.0182 0.42 2 12.9 0.28 0 0.6885 4.69 7 6.18 18 0.0179 0.55 2 12.3 0.25 0 0.7002 4.14 8 6.32 15 0.0166 0.44 4 12.7 0.32 0 0.7097 4.27 9 6.36 14 0.0179 0.57 2 13.8 0.25 0 0.6378 3.15 10 6.37 17 0.0185 0.53 2 14.2 0.24 0 0.6880 2.85 11 6.48 13 0.0183 0.52 5 12.9 0.28 1 0.7162 5.06 12 6.50 16 0.0171 0.62 3 12.5 0.29 0 0.6466 4.11 13 6.60 16 0.0168 0.44 3 12.9 0.25 0 0.5708 3.49 14 6.64 16 0.0185 0.59 0 12.5 0.17 0 0.5462 3.51 15 6.68 21 0.0178 0.48 4 13.7 0.27 0 0.6302 4.09 16 6.73 13 0.0152 0.37 5 12.8 0.30 1 0.7408 6.37 17 6.78 18 0.0191 0.56 0 14.1 0.20 0 0.6482 3.12 18 6.90 16 0.0160 0.43 5 14.0 0.28 0 0.6363 3.59 19 6.91 13 0.0186 0.79 3 12.7 0.25 1 0.7813 6.51 20 6.95 16 0.0182 0.52 3 13.6 0.29 0 0.7135 3.87 Ave 6.40 16 0.0174 0.51 3 13.0 0.26 0 0.6649 4.10 +/- 0.41 2 0.0010 0.09 2 0.8 0.04 0 0.0564 1.01 Min 5.24 13 0.0152 0.37 0 11.6 0.17 0 0.5462 2.85 Max 6.95 21 0.0191 0.79 5 14.6 0.32 1 0.7813 6.51 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - HG LEU 65 4.18 6 0.19 0.26 + + + *+ + peak 305 Upper HA PHE 50 - HB2 HIS 51 5.28 9 0.15 0.31 + * ++ + +++ + peak 2041 Upper HB3 HIS 51 - HD2 HIS 51 3.72 8 0.09 0.21 + * + + +++ + peak 334 Upper QG GLU 53 - QB ALA 55 3.99 8 0.17 0.23 + + ++ ++ * + peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 20 0.26 0.31 ++++++++++*+++++++++ peak 2105 Upper H GLN 59 - HG LEU 62 5.50 9 0.12 0.28 +++++ *+ + + peak 839 Upper QD1 LEU 62 - H LEU 389 4.78 11 0.18 0.39 + ++ ++ +++* ++ peak 8308 Upper QD2 LEU 62 - H LEU 389 4.78 9 0.16 0.44 +++++ *+ + + peak 8218 Upper H GLU 76 - QB LYS 380 4.48 17 0.30 0.53 +++ +++++* ++++++++ peak 1014 Upper HA MET 83 - QQD LEU 373 4.28 11 0.21 0.37 + + + + ++++ + *+ peak 2973 Upper HA LEU 84 - QD1 LEU 87 4.63 14 0.30 0.59 ++ +++++++ +* +++ peak 3123 Upper QQD LEU 84 - HA PRO 375 3.74 12 0.23 0.57 ++ *++++ + + + + + peak 8351 Upper H LEU 86 - HB3 LEU 87 5.50 6 0.14 0.62 + ++ +* + peak 3103 Upper H LEU 87 - HG LEU 87 3.65 18 0.37 0.57 ++++++++*+++++ ++++ peak 1109 Upper HG LEU 87 - H VAL 88 4.49 8 0.16 0.50 ++ ++ ++ + * peak 1118 Upper QD2 LEU 87 - QD2 LEU 387 3.77 6 0.08 0.23 + +* + + + peak 8229 Upper H GLN 101 - HE22 GLN 101 5.50 18 0.23 0.24 +++++++++ +++ ++*+++ peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 18 0.22 0.40 +++++++ +*+++++++++ peak 3578 Upper HA LEU 122 - QD1 LEU 122 3.23 8 0.15 0.31 ++* + ++ + + peak 565 VdW CG HIS 51 - C HIS 51 2.90 11 0.20 0.25 ++++ ++ +++ + * VdW HA ARG 108 - CD PRO 109 2.60 6 0.15 0.27 + ++ * + + VdW CA LEU 122 - CD2 LEU 122 3.00 6 0.13 0.20 + * ++ + + VdW HA ARG 408 - CD PRO 409 2.60 6 0.14 0.28 + ++ * + + 19 violated distance constraints. 4 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.54 +/- 0.21 A (0.26..1.10 A; 20 structures) Average heavy atom RMSD to mean : 0.93 +/- 0.17 A (0.73..1.40 A; 20 structures)