Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.35 10 0.0139 0.42 1 9.9 0.24 0 0.4788 4.06 2 4.76 13 0.0144 0.33 1 10.8 0.20 0 0.5548 3.45 3 4.76 11 0.0142 0.36 2 10.0 0.27 0 0.4924 3.23 4 5.03 14 0.0145 0.29 3 11.0 0.21 0 0.6140 3.49 5 5.08 13 0.0160 0.37 4 11.3 0.29 0 0.6049 4.05 6 5.13 12 0.0164 0.79 0 9.6 0.15 0 0.5306 3.17 7 5.18 20 0.0171 0.50 2 10.3 0.24 0 0.6370 3.77 8 5.21 13 0.0164 0.79 2 10.6 0.29 0 0.5493 3.48 9 5.26 11 0.0138 0.30 3 11.4 0.29 0 0.5822 4.26 10 5.33 15 0.0149 0.29 3 12.1 0.29 0 0.5996 4.57 11 5.33 14 0.0150 0.31 5 11.8 0.28 0 0.6542 4.22 12 5.34 12 0.0144 0.37 0 12.1 0.18 0 0.5952 3.42 13 5.42 14 0.0148 0.30 2 11.9 0.30 2 0.7640 5.94 14 5.43 15 0.0161 0.47 3 11.4 0.28 0 0.6190 3.50 15 5.44 13 0.0159 0.36 5 11.2 0.29 0 0.5929 3.89 16 5.55 10 0.0146 0.37 2 11.7 0.24 0 0.6093 3.84 17 5.56 15 0.0165 0.50 3 11.8 0.24 0 0.6520 3.66 18 5.61 12 0.0145 0.29 5 12.1 0.29 0 0.6168 4.02 19 5.64 10 0.0139 0.29 2 11.8 0.28 0 0.6465 3.98 20 5.65 15 0.0150 0.41 4 12.2 0.28 0 0.6782 4.17 Ave 5.25 13 0.0151 0.41 3 11.2 0.26 0 0.6036 3.91 +/- 0.33 2 0.0010 0.14 1 0.8 0.04 0 0.0628 0.59 Min 4.35 10 0.0138 0.29 0 9.6 0.15 0 0.4788 3.17 Max 5.65 20 0.0171 0.79 5 12.2 0.30 2 0.7640 5.94 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 7 0.20 0.25 +++ + + + * peak 305 Upper HA PHE 50 - HB2 HIS 51 5.28 7 0.17 0.32 +++ + + + * peak 2041 Upper HB2 HIS 51 - HD2 HIS 51 3.72 13 0.14 0.24 + + + +++ + +*++++ peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.72 7 0.07 0.21 +++ + + + * peak 334 Upper QE TYR 52 - QB ALA 395 4.70 20 0.25 0.29 ++++++++++*+++++++++ peak 234 Upper QG GLU 53 - QB ALA 55 3.99 13 0.22 0.29 + + + +++ + ++*+++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 18 0.23 0.29 ++ ++++++++++++++* + peak 2105 Upper H MET 83 - HG2 MET 83 3.95 6 0.09 0.30 + + ++ * + peak 1068 Upper HA LEU 84 - QD1 LEU 87 4.63 10 0.16 0.41 +++ ++ + + * + + peak 3123 Upper H LEU 87 - HG LEU 87 3.65 17 0.25 0.47 ++++++*+++ ++++ ++ + peak 1109 Upper QQD LEU 87 - HG LEU 373 3.48 7 0.10 0.30 + *+ + ++ + peak 8229 Upper H GLN 101 - HE22 GLN 101 5.50 19 0.23 0.28 +++++++++++ *+++++++ peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 20 0.23 0.29 *+++++++++++++++++++ peak 3578 Upper HA LEU 122 - QD1 LEU 122 3.23 9 0.14 0.35 +++ *+ + ++ + peak 565 VdW CG HIS 51 - C HIS 51 2.90 13 0.20 0.25 + + + +*+ + ++++++ VdW HA ARG 108 - CD PRO 109 2.60 9 0.17 0.29 + ++++ ++ * + VdW CA LEU 122 - CD2 LEU 122 3.00 7 0.16 0.21 +*+ + ++ + VdW HA ARG 408 - CD PRO 409 2.60 9 0.16 0.29 + ++++ ++ * + 14 violated distance constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.36 +/- 0.10 A (0.23..0.66 A; 20 structures) Average heavy atom RMSD to mean : 0.82 +/- 0.08 A (0.70..0.97 A; 20 structures)