Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.97 21 0.0184 0.42 0 10.9 0.20 0 0.7775 3.81 2 6.14 19 0.0175 0.37 2 12.0 0.27 0 0.7732 4.46 3 6.28 18 0.0186 0.43 3 11.4 0.24 0 0.7621 4.86 4 6.30 23 0.0184 0.38 3 13.4 0.28 0 0.7038 3.52 5 6.40 20 0.0183 0.46 1 11.7 0.24 0 0.7334 4.66 6 6.56 25 0.0194 0.46 1 11.9 0.21 0 0.8356 4.88 7 6.57 19 0.0184 0.51 1 12.8 0.24 0 0.7267 4.14 8 6.60 21 0.0194 0.58 1 13.3 0.22 0 0.7577 3.59 9 6.61 18 0.0194 0.50 3 12.5 0.24 0 0.7673 4.29 10 6.82 21 0.0189 0.51 3 12.4 0.24 0 0.7294 4.24 11 6.88 22 0.0185 0.51 1 12.5 0.24 1 0.7853 5.05 12 6.94 23 0.0200 0.51 1 13.4 0.22 0 0.8293 4.81 13 6.97 18 0.0193 0.50 2 11.7 0.24 1 0.7313 5.26 14 6.98 20 0.0185 0.40 3 12.7 0.24 0 0.8262 4.37 15 7.04 24 0.0186 0.38 2 12.9 0.24 0 0.7948 4.26 16 7.16 23 0.0206 0.67 0 12.8 0.20 0 0.7116 4.26 17 7.17 21 0.0190 0.42 3 14.8 0.28 0 0.8312 4.69 18 7.26 20 0.0192 0.51 3 13.7 0.22 0 0.9377 4.44 19 7.26 22 0.0209 0.63 3 13.5 0.28 0 0.6603 4.07 20 7.28 17 0.0182 0.37 7 14.6 0.28 0 0.7552 3.98 Ave 6.76 21 0.0190 0.48 2 12.7 0.24 0 0.7715 4.38 +/- 0.39 2 0.0008 0.08 2 1.0 0.03 0 0.0593 0.45 Min 5.97 17 0.0175 0.37 0 10.9 0.20 0 0.6603 3.52 Max 7.28 25 0.0209 0.67 7 14.8 0.28 1 0.9377 5.26 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 18 0.24 0.33 ++++ ++ +++++++++*++ peak 305 Upper QD PHE 47 - H GLN 391 5.20 18 0.28 0.35 ++*+++ + +++++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 8 0.18 0.32 ++ + + + * + + peak 2041 Upper QD PHE 50 - QG GLU 53 4.78 6 0.19 0.24 + *++ + + peak 4125 Upper HB2 HIS 51 - HD2 HIS 51 3.72 11 0.13 0.24 * + + +++ +++ + + peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.72 8 0.09 0.22 *+ + + + + + + peak 334 Upper HA TYR 52 - QE TYR 52 3.88 20 0.37 0.38 ++++++++++++++++++*+ peak 48 Upper QE TYR 52 - QB ALA 395 4.70 8 0.20 0.26 + *++ + + + + peak 234 Upper QG GLU 53 - QB ALA 55 3.99 13 0.24 0.29 + + ++*++ +++ + ++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 9 0.20 0.23 + * + + + + +++ peak 2105 Upper HG LEU 62 - H ALA 63 4.34 18 0.24 0.30 +++++++ +++++ ++*+++ peak 1399 Upper HA GLN 71 - HE22 GLN 71 5.50 12 0.20 0.29 +++++ +++ +++ * peak 1377 Upper H TRP 72 - QD1 LEU 73 5.50 16 0.25 0.35 + ++++++++*+++++ + peak 283 Upper HA LEU 84 - QD1 LEU 87 4.63 11 0.21 0.56 + ++ ++ +++ ++* peak 3123 Upper QQD LEU 84 - H LEU 87 4.86 9 0.16 0.42 *+++ + ++ + + peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 19 0.37 0.58 +++++++*+++++++ ++++ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 6 0.12 0.27 * + + + ++ peak 3007 Upper H LEU 87 - HG LEU 87 3.65 19 0.33 0.40 ++++ ++++++*++++++++ peak 1109 Upper H GLN 101 - HE22 GLN 101 5.50 14 0.22 0.25 + + +++ +*++++++ + peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 16 0.25 0.45 ++++++ ++++ + +* +++ peak 3578 Upper QB GLN 107 - H LEU 118 5.31 18 0.33 0.46 +++ +*++++++++++++ + peak 3622 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.30 0.63 ++++++++++++++++++*+ peak 565 VdW CG HIS 51 - C HIS 51 2.90 12 0.20 0.25 + + + +++ +++ + +* VdW CA LEU 122 - CD2 LEU 122 3.00 10 0.19 0.22 ++ + *+ ++++ + 22 violated distance constraints. 2 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.45 +/- 0.16 A (0.27..0.85 A; 20 structures) Average heavy atom RMSD to mean : 0.85 +/- 0.12 A (0.65..1.09 A; 20 structures)