Well - I made a copy of a ligand A 2001 and called it B 2001; gave each of the "Ligands" occupancy 0.5, mangled the B molecule a bit and ran REFMAC .
It notes these atoms are too close but carries on refinement happily enough.. But when I read the structure into COOT and try to refine the A copy say it has a hissy fit and blows both copies out of the density... This is Coot version 0.9.8.7 * From REFMAC log* *Link info given in this sectoion is for information only* * If you want to use this links then either add them into the pdb/mmcif file or use make link yes option* * Status Link Mon1 At1 alt1 ch1 res1 Mon2 At2 alt2 Ch2 Res2 distM distI* *Unused : . LIG C01 . A 2001 LIG C01 . B 2001 0.599 1.524* *Unused : . LIG C01 . A 2001 LIG N02 . B 2001 1.266 1.414* *Unused : . LIG C01 . A 2001 LIG C11 . B 2001 1.863 1.507* *Unused : . LIG N02 . A 2001 LIG C01 . B 2001 1.799 1.414* *Unused : . LIG N02 . A 2001 LIG N02 . B 2001 0.398 1.304* *Unused : . LIG N02 . A 2001 LIG C11 . B 2001 0.702 1.397* *Unused : . LIG C03 . A 2001 LIG N02 . B 2001 1.287 1.397* *Unused : . LIG C03 . A 2001 LIG C03 . B 2001 0.699 1.490* *Unused : . LIG C03 . A 2001 LIG C04 . B 2001 1.313 1.490* On Thu, 16 Feb 2023 at 17:25, Nigel Moriarty <nwmoria...@lbl.gov> wrote: > Stuart > > The sum of occ in these three is 1.3 and it looks like you put the occ in > the B-factor column. > > Cheers > > Nigel > > --- > Nigel W. Moriarty > Building 33R0349, Molecular Biophysics and Integrated Bioimaging > Lawrence Berkeley National Laboratory > Berkeley, CA 94720-8235 > Email : nwmoria...@lbl.gov > Web : CCI.LBL.gov > ORCID : orcid.org/0000-0001-8857-9464 > > > On Thu, Feb 16, 2023 at 9:10 AM Stuart McQuarrie < > 0000974c6ca32bc4-dmarc-requ...@jiscmail.ac.uk> wrote: > >> Dear everyone that replied, thanks so much for the help thus far. >> >> Just for info I’m using Coot for Windows version 0.9.6 EL and >> phenix.refine version 1.20rc4-4416-000 >> >> RE Eleanor: It appears my version of coot/refmac do not support separate >> ligands in the same space at <0.5 occupancy. As an experiment, I tried >> adding ATP and ADP at 0.45 occupancy to a different structure of mine. I’m >> able to real space refine in coot (so both .cifs loaded successfully) until >> I edit->merge the 2nd ligand and then the bonds look wrong and when I try >> RSR it wants to force the ligand out and explodes the molecule. >> >> Original message: I thought that REFMAC tolerated dual occupancies if the >> sum of the two conformers was <= 1.0? >> Eleanor >> Will test.. >> >> RE Pavel: I tried following that as a guide, however I’m running into an >> issue with restraints: >> >> I have made some progress troubleshooting the big cyclic molecule (ca6) >> and products (pA3). I re-editted the pdb; gave them the altlocs ABC; made >> sure they were same chain ID and residue number. However, when I try to >> real space refine with coot I get the error: >> >> “No restraints found! Non-existent or minimal description of restrained >> residues. Are you sure that you read a non-minimal mmCIF dictionary for >> this monomer? Are you sure the PDB residue name matches the dictionary >> residue name? If not, try File -> Import CIF dictionary. Alternatively, did >> you check that the atom names of the PDB file match those of the >> restraints? The residues in the chain are out of order. This can cause >> problems with residues selection. Suggest you re-order residues in >> increasing order. >> >> I definitely loaded the cifs. But it only allows me to rsr the ligand >> with altloc A. If cA6 is A then I can only rsr cA6. If pA3 is A then I can >> only refine pA3. When I delete->residue/monomer the cA6 with altloc A I can >> suddenly rsr the pA3, so both libraries must have been loaded successfully >> prior. I have included the snippet with the ligands just incase anyone >> wants to see. Funnily enough phenix.refmac allowed me to refine with no >> errors but it looks like it just ignored the pA3 as it did not properly fit >> itself into the density the way ca6 did. >> >> Original Message: >> Hi Stuart, >> the answer, I think, is here: >> >> https://phenix-online.org/phenixwebsite_static/mainsite/files/newsletter/CCN_2015_07.pdf#page=12 >> Pavel >> >> >> RE George: I added allow_duplicate_sequence_numbers() to my >> coot-preferences but it didn’t seem to make a difference in my case. I >> could already open 1EJG with no error. My issue now appears to be the >> library file not recognising whichever ligand is not altloc A. >> >> Original Message: >> Dear Stuart, >> you have to add allow_duplicate_sequence_numbers() to $HOME/.coot.py in >> OSX or the appropriate place on Windows. For >> Windows, as there is no $HOME, Coot uses .coot.py or .coot-preferences/ >> directory for configuration - these can be found (added to) thedirectory in >> which Coot was installed (e.g. C:\WinCoot). Try with crambin (pdbcode >> 1EJG).This should give an error without allow_duplicate_sequence_numbers() >> but coot should start when added. >> Br, Georg. >> >> Final thoughts: >> I am now thinking that my other idea of splitting the ca6 into alternate >> conformers and then manually editing the pdb to make it into 2 product >> complexes with cyclised 2’-3’ phosphates on the ribose would also not work >> as the library would not be compatible. >> >> If anyone has any more ideas please let me know. >> >> Original query: >> I fit a large cyclic ligand cA6 (cylic hexa-adenylate) and after some >> refinement have noticed partial occupancy of it's hydrolysed form 2x A3, >> which has a cyclic 2'-3' phosphate on the terminal ribose. >> >> I tried fitting both ligands with 50% occupancy, but refinement doesn't >> allow them to occupy the same space. >> >> I subsequently tried text editing the pdb file, adding altloc identifiers >> to the ca6 and the 2 A3 molecules, making sure they were same chain and >> residue number as per this ccp4bb archive: >> http://www.phenix-online.org/pipermail/phenixbb/2011-March/016768.html. >> However, before I refined I checked in coot and all the ligand atoms are >> scattered and disconnected. >> >> I have thought about using coot to generate an alt conformation of ca6 >> and then text editing the B conformation to be split and have a 2'-3' >> cyclic phosphate. I am not sure if this is the correct way because it is a >> different chemical structure, so I could use some advice. >> >> Kind regards, >> Stuart >> >> >> HETATM 5997 C1 AcA6 B 401 26.283 40.340 81.792 0.70 35.45 >> C >> HETATM 5998 C10AcA6 B 401 24.409 35.566 80.801 0.70 33.58 >> C >> HETATM 5999 C11AcA6 B 401 19.947 38.241 87.487 0.70 34.49 >> C >> HETATM 6000 C12AcA6 B 401 19.449 38.929 85.462 0.70 38.78 >> C >> HETATM 6001 C13AcA6 B 401 18.862 40.081 85.936 0.70 35.35 >> C >> HETATM 6002 C14AcA6 B 401 18.848 40.270 87.328 0.70 37.33 >> C >> HETATM 6003 C15AcA6 B 401 18.683 40.155 83.810 0.70 36.86 >> C >> HETATM 6004 C16AcA6 B 401 20.783 36.174 82.283 0.70 40.46 >> C >> HETATM 6005 C17AcA6 B 401 20.997 37.150 83.430 0.70 37.65 >> C >> HETATM 6006 C18AcA6 B 401 19.762 37.988 83.131 0.70 35.60 >> C >> HETATM 6007 C19AcA6 B 401 19.332 35.776 82.535 0.70 36.76 >> C >> HETATM 6008 C2 AcA6 B 401 27.507 38.618 82.389 0.70 31.92 >> C >> HETATM 6009 C20AcA6 B 401 19.091 34.676 83.548 0.70 34.86 >> C >> HETATM 6010 C21AcA6 B 401 12.518 27.480 83.019 0.70 31.10 >> C >> HETATM 6011 C22AcA6 B 401 14.507 27.260 83.922 0.70 32.50 >> C >> HETATM 6012 C23AcA6 B 401 14.160 26.080 84.539 0.70 30.47 >> C >> HETATM 6013 C24AcA6 B 401 12.850 25.608 84.337 0.70 29.54 >> C >> HETATM 6014 C25AcA6 B 401 16.193 26.465 85.072 0.70 34.26 >> C >> HETATM 6015 C26AcA6 B 401 18.082 30.360 84.482 0.70 33.25 >> C >> HETATM 6016 C27AcA6 B 401 16.776 29.701 84.916 0.70 31.68 >> C >> HETATM 6017 C28AcA6 B 401 16.603 28.643 83.836 0.70 33.89 >> C >> HETATM 6018 C29AcA6 B 401 18.881 29.166 83.982 0.70 33.21 >> C >> HETATM 6019 C3 AcA6 B 401 28.669 39.354 82.328 0.70 32.16 >> C >> HETATM 6020 C30AcA6 B 401 19.752 28.539 85.039 0.70 38.88 >> C >> HETATM 6021 C31AcA6 B 401 17.920 18.704 84.057 0.70 33.18 >> C >> HETATM 6022 C32AcA6 B 401 16.769 20.544 84.376 0.70 32.20 >> C >> HETATM 6023 C33AcA6 B 401 15.578 19.856 84.439 0.70 31.60 >> C >> HETATM 6024 C34AcA6 B 401 15.632 18.460 84.288 0.70 32.40 >> C >> HETATM 6025 C35AcA6 B 401 15.092 21.918 84.708 0.70 31.33 >> C >> HETATM 6026 C36AcA6 B 401 19.428 24.012 84.661 0.70 32.70 >> C >> HETATM 6027 C37AcA6 B 401 18.728 22.772 85.201 0.70 34.67 >> C >> HETATM 6028 C38AcA6 B 401 17.364 22.990 84.559 0.70 31.97 >> C >> HETATM 6029 C39AcA6 B 401 18.938 24.038 83.215 0.70 32.55 >> C >> HETATM 6030 C4 AcA6 B 401 28.560 40.706 81.956 0.70 34.41 >> C >> HETATM 6031 C40AcA6 B 401 19.856 23.383 82.214 0.70 31.31 >> C >> HETATM 6032 C41AcA6 B 401 24.682 21.931 88.980 0.70 42.13 >> C >> HETATM 6033 C42AcA6 B 401 25.005 21.015 87.009 0.70 40.53 >> C >> HETATM 6034 C43AcA6 B 401 25.647 19.927 87.560 0.70 41.98 >> C >> HETATM 6035 C44AcA6 B 401 25.790 19.901 88.959 0.70 45.58 >> C >> HETATM 6036 C45AcA6 B 401 25.629 19.604 85.451 0.70 40.51 >> C >> HETATM 6037 C46AcA6 B 401 23.336 23.532 83.806 0.70 41.34 >> C >> HETATM 6038 C47AcA6 B 401 23.282 22.578 84.997 0.70 36.62 >> C >> HETATM 6039 C48AcA6 B 401 24.449 21.677 84.616 0.70 37.00 >> C >> HETATM 6040 C49AcA6 B 401 24.841 23.801 83.728 0.70 37.02 >> C >> HETATM 6041 C5 AcA6 B 401 29.240 37.384 82.916 0.70 32.56 >> C >> HETATM 6042 C50AcA6 B 401 25.342 24.967 84.553 0.70 34.21 >> C >> HETATM 6043 C51AcA6 B 401 31.987 31.686 82.197 0.70 32.61 >> C >> HETATM 6044 C52AcA6 B 401 30.052 32.146 83.125 0.70 34.95 >> C >> HETATM 6045 C53AcA6 B 401 30.455 33.416 83.473 0.70 35.12 >> C >> HETATM 6046 C54AcA6 B 401 31.763 33.795 83.121 0.70 35.79 >> C >> HETATM 6047 C55AcA6 B 401 28.444 33.214 84.163 0.70 36.95 >> C >> HETATM 6048 C56AcA6 B 401 26.252 29.441 84.330 0.70 33.82 >> C >> HETATM 6049 C57AcA6 B 401 27.580 30.112 84.692 0.70 33.53 >> C >> HETATM 6050 C58AcA6 B 401 27.912 30.857 83.407 0.70 37.53 >> C >> HETATM 6051 C59AcA6 B 401 25.610 30.443 83.368 0.70 34.54 >> C >> HETATM 6052 C6 AcA6 B 401 24.997 35.088 83.250 0.70 34.66 >> C >> HETATM 6053 C60AcA6 B 401 24.496 31.283 83.942 0.70 31.41 >> C >> HETATM 6054 C7 AcA6 B 401 25.693 36.378 83.685 0.70 34.20 >> C >> HETATM 6055 C8 AcA6 B 401 27.018 36.195 82.954 0.70 34.01 >> C >> HETATM 6056 C9 AcA6 B 401 25.402 34.998 81.781 0.70 33.40 >> C >> HETATM 6057 N1 AcA6 B 401 27.321 41.177 81.685 0.70 33.47 >> N >> HETATM 6058 N10AcA6 B 401 18.304 41.327 87.921 0.70 40.23 >> N >> HETATM 6059 N11AcA6 B 401 12.036 26.350 83.551 0.70 31.32 >> N >> HETATM 6060 N12AcA6 B 401 13.726 28.019 83.140 0.70 34.82 >> N >> HETATM 6061 N13AcA6 B 401 15.809 27.500 84.265 0.70 33.61 >> N >> HETATM 6062 N14AcA6 B 401 15.236 25.587 85.263 0.70 32.24 >> N >> HETATM 6063 N15AcA6 B 401 12.378 24.484 84.864 0.70 32.25 >> N >> HETATM 6064 N16AcA6 B 401 16.849 17.904 84.092 0.70 30.10 >> N >> HETATM 6065 N17AcA6 B 401 17.989 20.024 84.183 0.70 34.10 >> N >> HETATM 6066 N18AcA6 B 401 16.448 21.862 84.550 0.70 31.73 >> N >> HETATM 6067 N19AcA6 B 401 14.527 20.737 84.647 0.70 34.84 >> N >> HETATM 6068 N2 AcA6 B 401 26.266 39.054 82.128 0.70 35.61 >> N >> HETATM 6069 N20AcA6 B 401 14.565 17.670 84.322 0.70 36.77 >> N >> HETATM 6070 N21AcA6 B 401 25.286 20.946 89.655 0.70 41.72 >> N >> HETATM 6071 N22AcA6 B 401 24.495 22.064 87.671 0.70 39.79 >> N >> HETATM 6072 N23AcA6 B 401 24.998 20.800 85.657 0.70 39.18 >> N >> HETATM 6073 N24AcA6 B 401 26.036 19.044 86.564 0.70 39.18 >> N >> HETATM 6074 N25AcA6 B 401 26.391 18.919 89.623 0.70 43.77 >> N >> HETATM 6075 N26AcA6 B 401 32.517 32.886 82.462 0.70 35.81 >> N >> HETATM 6076 N27AcA6 B 401 30.776 31.220 82.480 0.70 36.01 >> N >> HETATM 6077 N28AcA6 B 401 28.767 32.022 83.574 0.70 36.54 >> N >> HETATM 6078 N29AcA6 B 401 29.429 34.080 84.130 0.70 35.96 >> N >> HETATM 6079 N3 AcA6 B 401 27.881 37.360 82.774 0.70 31.21 >> N >> HETATM 6080 N30AcA6 B 401 32.280 34.991 83.379 0.70 35.32 >> N >> HETATM 6081 N4 AcA6 B 401 29.756 38.562 82.663 0.70 32.43 >> N >> HETATM 6082 N5 AcA6 B 401 29.598 41.527 81.849 0.70 36.87 >> N >> HETATM 6083 N6 AcA6 B 401 19.410 39.306 88.093 0.70 34.75 >> N >> HETATM 6084 N7 AcA6 B 401 20.015 37.955 86.191 0.70 37.39 >> N >> HETATM 6085 N8 AcA6 B 401 19.333 38.988 84.100 0.70 39.61 >> N >> HETATM 6086 N9 AcA6 B 401 18.385 40.847 84.883 0.70 36.75 >> N >> HETATM 6087 O1 AcA6 B 401 26.645 35.738 81.676 0.70 36.28 >> O >> HETATM 6088 O10AcA6 B 401 21.044 33.865 79.984 0.70 34.13 >> O >> HETATM 6089 O11AcA6 B 401 23.447 34.548 80.453 0.70 34.23 >> O >> HETATM 6090 O12AcA6 B 401 21.813 36.299 79.744 0.70 32.75 >> O1- >> HETATM 6091 O13AcA6 B 401 17.902 28.199 83.520 0.70 30.03 >> O >> HETATM 6092 O14AcA6 B 401 15.676 30.578 84.947 0.70 32.54 >> O >> HETATM 6093 O15AcA6 B 401 17.964 31.322 83.450 0.70 38.61 >> O >> HETATM 6094 O16AcA6 B 401 15.844 32.591 83.549 0.70 35.05 >> O >> HETATM 6095 O17AcA6 B 401 18.015 33.803 83.082 0.70 46.07 >> O >> HETATM 6096 O18AcA6 B 401 17.548 32.834 85.440 0.70 39.93 >> O1- >> HETATM 6097 O19AcA6 B 401 17.669 23.334 83.230 0.70 34.53 >> O >> HETATM 6098 O2 AcA6 B 401 25.846 36.456 85.084 0.70 37.08 >> O >> HETATM 6099 O20AcA6 B 401 18.662 22.829 86.607 0.70 36.37 >> O >> HETATM 6100 O21AcA6 B 401 18.780 25.041 85.391 0.70 37.96 >> O >> HETATM 6101 O22AcA6 B 401 19.860 27.127 84.793 0.70 40.26 >> O >> HETATM 6102 O23AcA6 B 401 19.100 26.755 87.192 0.70 39.15 >> O1- >> HETATM 6103 O24AcA6 B 401 21.148 25.519 86.235 0.70 39.56 >> O >> HETATM 6104 O25AcA6 B 401 25.457 22.573 84.200 0.70 38.48 >> O >> HETATM 6105 O26AcA6 B 401 22.076 21.855 85.100 0.70 38.55 >> O >> HETATM 6106 O27AcA6 B 401 22.902 22.736 82.700 0.70 33.49 >> O >> HETATM 6107 O28AcA6 B 401 23.323 24.625 81.058 0.70 31.53 >> O >> HETATM 6108 O29AcA6 B 401 21.014 24.222 82.006 0.70 31.23 >> O >> HETATM 6109 O3 AcA6 B 401 25.589 33.978 83.912 0.70 33.66 >> O >> HETATM 6110 O30AcA6 B 401 21.956 22.578 80.359 0.70 35.10 >> O1- >> HETATM 6111 O31AcA6 B 401 26.677 31.312 82.911 0.70 36.91 >> O >> HETATM 6112 O32AcA6 B 401 28.620 29.235 85.055 0.70 34.01 >> O >> HETATM 6113 O33AcA6 B 401 26.348 28.192 83.651 0.70 39.93 >> O >> HETATM 6114 O34AcA6 B 401 28.529 27.020 83.912 0.70 36.38 >> O >> HETATM 6115 O35AcA6 B 401 26.382 25.688 83.829 0.70 45.93 >> O >> HETATM 6116 O36AcA6 B 401 26.919 27.138 85.891 0.70 45.02 >> O1- >> HETATM 6117 O4 AcA6 B 401 24.942 31.936 85.151 0.70 31.67 >> O >> HETATM 6118 O5 AcA6 B 401 25.653 33.973 86.436 0.70 40.97 >> O1- >> HETATM 6119 O6 AcA6 B 401 23.402 33.956 85.212 0.70 39.08 >> O >> HETATM 6120 O7 AcA6 B 401 18.742 37.017 83.007 0.70 36.37 >> O >> HETATM 6121 O8 AcA6 B 401 22.219 37.851 83.421 0.70 37.75 >> O >> HETATM 6122 O9 AcA6 B 401 21.706 35.136 82.047 0.70 35.63 >> O >> HETATM 6123 P1 AcA6 B 401 24.840 33.533 85.256 0.70 34.50 >> P >> HETATM 6124 P2 AcA6 B 401 21.910 34.990 80.462 0.70 34.31 >> P >> HETATM 6125 P3 AcA6 B 401 17.281 32.674 83.973 0.70 45.53 >> P >> HETATM 6126 P4 AcA6 B 401 19.786 26.111 86.027 0.70 36.59 >> P >> HETATM 6127 P5 AcA6 B 401 22.350 23.548 81.432 0.70 30.81 >> P >> HETATM 6128 P6 AcA6 B 401 27.114 27.004 84.410 0.70 49.68 >> P >> >> >> HETATM 6129 N1 BpA3 B 401 25.127 21.173 89.738 0.30 0.50 >> N >> HETATM 6130 C1 BpA3 B 401 24.559 22.058 88.910 0.30 0.50 >> C >> HETATM 6131 N2 BpA3 B 401 24.449 22.024 87.586 0.30 0.50 >> N >> HETATM 6132 C2 BpA3 B 401 25.013 20.910 87.097 0.30 0.50 >> C >> HETATM 6133 C3 BpA3 B 401 25.631 19.912 87.815 0.30 0.50 >> C >> HETATM 6134 C4 BpA3 B 401 25.687 20.060 89.210 0.30 0.50 >> C >> HETATM 6135 N3 BpA3 B 401 25.087 20.522 85.790 0.30 0.50 >> N >> HETATM 6136 C5 BpA3 B 401 25.748 19.328 85.767 0.30 0.50 >> C >> HETATM 6137 N4 BpA3 B 401 26.092 18.919 86.963 0.30 0.50 >> N >> HETATM 6138 N5 BpA3 B 401 26.251 19.173 90.022 0.30 0.50 >> N >> HETATM 6139 C6 BpA3 B 401 23.458 22.712 83.375 0.30 0.50 >> C >> HETATM 6140 C7 BpA3 B 401 23.309 22.039 84.731 0.30 0.50 >> C >> HETATM 6141 C8 BpA3 B 401 24.600 21.239 84.625 0.30 0.50 >> C >> HETATM 6142 O1 BpA3 B 401 25.552 22.217 84.267 0.30 0.50 >> O >> HETATM 6143 C9 BpA3 B 401 24.871 23.261 83.523 0.30 0.50 >> C >> HETATM 6144 O2 BpA3 B 401 22.126 21.289 84.886 0.30 0.50 >> O >> HETATM 6145 O3 BpA3 B 401 22.518 23.714 83.083 0.30 0.50 >> O >> HETATM 6146 C10BpA3 B 401 24.947 24.548 84.306 0.30 0.50 >> C >> HETATM 6147 P1 BpA3 B 401 22.289 23.696 81.498 0.30 0.50 >> P >> HETATM 6148 O4 BpA3 B 401 22.286 22.300 80.958 0.30 0.50 >> O1- >> HETATM 6149 O5 BpA3 B 401 20.772 24.207 81.542 0.30 0.50 >> O >> HETATM 6150 O6 BpA3 B 401 23.204 24.698 80.862 0.30 0.50 >> O >> HETATM 6151 O7 BpA3 B 401 26.090 25.311 83.957 0.30 0.50 >> O >> HETATM 6152 N6 BpA3 B 401 11.893 26.225 83.705 0.30 0.50 >> N >> HETATM 6153 C11BpA3 B 401 12.410 27.185 82.929 0.30 0.50 >> C >> HETATM 6154 N7 BpA3 B 401 13.653 27.652 82.887 0.30 0.50 >> N >> HETATM 6155 C12BpA3 B 401 14.425 27.017 83.780 0.30 0.50 >> C >> HETATM 6156 C13BpA3 B 401 14.044 26.017 84.643 0.30 0.50 >> C >> HETATM 6157 C14BpA3 B 401 12.701 25.606 84.595 0.30 0.50 >> C >> HETATM 6158 N8 BpA3 B 401 15.742 27.262 84.045 0.30 0.50 >> N >> HETATM 6159 C15BpA3 B 401 16.120 26.364 85.003 0.30 0.50 >> C >> HETATM 6160 N9 BpA3 B 401 15.126 25.612 85.412 0.30 0.50 >> N >> HETATM 6161 N10BpA3 B 401 12.193 24.655 85.369 0.30 0.50 >> N >> HETATM 6162 C16BpA3 B 401 18.123 30.044 83.281 0.30 0.50 >> C >> HETATM 6163 C17BpA3 B 401 16.653 29.697 83.485 0.30 0.50 >> C >> HETATM 6164 C18BpA3 B 401 16.602 28.173 83.281 0.30 0.50 >> C >> HETATM 6165 O8 BpA3 B 401 17.925 27.700 83.429 0.30 0.50 >> O >> HETATM 6166 C19BpA3 B 401 18.859 28.765 83.671 0.30 0.50 >> C >> HETATM 6167 O9 BpA3 B 401 16.329 30.287 84.740 0.30 0.50 >> O >> HETATM 6168 O10BpA3 B 401 18.364 31.151 84.154 0.30 0.50 >> O >> HETATM 6169 C20BpA3 B 401 19.309 28.666 85.097 0.30 0.50 >> C >> HETATM 6170 P2 BpA3 B 401 16.991 31.728 84.678 0.30 0.50 >> P >> HETATM 6171 O11BpA3 B 401 17.077 32.485 85.943 0.30 0.50 >> O1- >> HETATM 6172 O12BpA3 B 401 16.326 32.636 83.723 0.30 0.50 >> O >> HETATM 6173 N11BpA3 B 401 16.962 18.003 84.096 0.30 0.50 >> N >> HETATM 6174 C21BpA3 B 401 18.013 18.830 84.040 0.30 0.50 >> C >> HETATM 6175 N12BpA3 B 401 18.052 20.153 84.155 0.30 0.50 >> N >> HETATM 6176 C22BpA3 B 401 16.822 20.646 84.357 0.30 0.50 >> C >> HETATM 6177 C23BpA3 B 401 15.650 19.929 84.440 0.30 0.50 >> C >> HETATM 6178 C24BpA3 B 401 15.735 18.533 84.300 0.30 0.50 >> C >> HETATM 6179 N13BpA3 B 401 16.472 21.957 84.529 0.30 0.50 >> N >> HETATM 6180 C25BpA3 B 401 15.117 21.982 84.697 0.30 0.50 >> C >> HETATM 6181 N14BpA3 B 401 14.580 20.786 84.652 0.30 0.50 >> N >> HETATM 6182 N15BpA3 B 401 14.686 17.719 84.355 0.30 0.50 >> N >> HETATM 6183 C26BpA3 B 401 19.410 24.180 84.574 0.30 0.50 >> C >> HETATM 6184 C27BpA3 B 401 18.720 22.960 85.177 0.30 0.50 >> C >> HETATM 6185 C28BpA3 B 401 17.357 23.114 84.514 0.30 0.50 >> C >> HETATM 6186 O13BpA3 B 401 17.659 23.425 83.175 0.30 0.50 >> O >> HETATM 6187 C29BpA3 B 401 18.946 24.090 83.123 0.30 0.50 >> C >> HETATM 6188 O14BpA3 B 401 18.631 23.026 86.582 0.30 0.50 >> O >> HETATM 6189 O15BpA3 B 401 18.809 25.331 85.154 0.30 0.50 >> O >> HETATM 6190 C30BpA3 B 401 19.850 23.311 82.202 0.30 0.50 >> C >> HETATM 6191 P3 BpA3 B 401 19.780 26.214 86.074 0.30 0.50 >> P >> HETATM 6192 O16BpA3 B 401 20.122 27.466 85.132 0.30 0.50 >> O >> HETATM 6193 O17BpA3 B 401 19.007 26.686 87.268 0.30 0.50 >> O1- >> HETATM 6194 O18BpA3 B 401 21.065 25.478 86.307 0.30 0.50 >> O >> >> >> HETATM 6195 N1 CpA3 B 401 19.590 38.964 88.023 0.30 0.50 >> N >> HETATM 6196 C1 CpA3 B 401 20.055 37.971 87.256 0.30 0.50 >> C >> HETATM 6197 N2 CpA3 B 401 20.077 37.869 85.931 0.30 0.50 >> N >> HETATM 6198 C2 CpA3 B 401 19.540 38.961 85.365 0.30 0.50 >> C >> HETATM 6199 C3 CpA3 B 401 19.020 40.059 86.015 0.30 0.50 >> C >> HETATM 6200 C4 CpA3 B 401 19.052 40.050 87.420 0.30 0.50 >> C >> HETATM 6201 N3 CpA3 B 401 19.398 39.217 84.029 0.30 0.50 >> N >> HETATM 6202 C5 CpA3 B 401 18.795 40.442 83.925 0.30 0.50 >> C >> HETATM 6203 N4 CpA3 B 401 18.554 40.987 85.094 0.30 0.50 >> N >> HETATM 6204 N5 CpA3 B 401 18.587 41.042 88.174 0.30 0.50 >> N >> HETATM 6205 C6 CpA3 B 401 20.931 36.584 81.992 0.30 0.50 >> C >> HETATM 6206 C7 CpA3 B 401 21.151 37.676 83.034 0.30 0.50 >> C >> HETATM 6207 C8 CpA3 B 401 19.785 38.344 82.932 0.30 0.50 >> C >> HETATM 6208 O1 CpA3 B 401 18.868 37.273 82.880 0.30 0.50 >> O >> HETATM 6209 C9 CpA3 B 401 19.549 36.088 82.393 0.30 0.50 >> C >> HETATM 6210 O2 CpA3 B 401 22.224 38.538 82.727 0.30 0.50 >> O >> HETATM 6211 O3 CpA3 B 401 21.889 35.540 82.001 0.30 0.50 >> O >> HETATM 6212 C10CpA3 B 401 19.554 35.044 83.483 0.30 0.50 >> C >> HETATM 6213 P1 CpA3 B 401 21.994 34.999 80.494 0.30 0.50 >> P >> HETATM 6214 O4 CpA3 B 401 21.832 36.135 79.526 0.30 0.50 >> O1- >> HETATM 6215 O5 CpA3 B 401 23.531 34.542 80.472 0.30 0.50 >> O >> HETATM 6216 O6 CpA3 B 401 21.107 33.797 80.332 0.30 0.50 >> O >> HETATM 6217 O7 CpA3 B 401 18.512 34.098 83.295 0.30 0.50 >> O >> HETATM 6218 N6 CpA3 B 401 32.567 32.693 82.521 0.30 0.50 >> N >> HETATM 6219 C11CpA3 B 401 31.878 31.732 81.893 0.30 0.50 >> C >> HETATM 6220 N7 CpA3 B 401 30.581 31.444 81.961 0.30 0.50 >> N >> HETATM 6221 C12CpA3 B 401 29.955 32.283 82.799 0.30 0.50 >> C >> HETATM 6222 C13CpA3 B 401 30.521 33.315 83.514 0.30 0.50 >> C >> HETATM 6223 C14CpA3 B 401 31.903 33.523 83.360 0.30 0.50 >> C >> HETATM 6224 N8 CpA3 B 401 28.628 32.281 83.127 0.30 0.50 >> N >> HETATM 6225 C15CpA3 B 401 28.442 33.315 84.007 0.30 0.50 >> C >> HETATM 6226 N9 CpA3 B 401 29.553 33.961 84.272 0.30 0.50 >> N >> HETATM 6227 N10CpA3 B 401 32.580 34.479 83.987 0.30 0.50 >> N >> HETATM 6228 C16CpA3 B 401 26.164 29.520 83.122 0.30 0.50 >> C >> HETATM 6229 C17CpA3 B 401 27.637 29.918 83.028 0.30 0.50 >> C >> HETATM 6230 C18CpA3 B 401 27.608 31.386 82.587 0.30 0.50 >> C >> HETATM 6231 O8 CpA3 B 401 26.363 31.873 83.025 0.30 0.50 >> O >> HETATM 6232 C19CpA3 B 401 25.376 30.827 83.025 0.30 0.50 >> C >> HETATM 6233 O9 CpA3 B 401 28.162 29.732 84.342 0.30 0.50 >> O >> HETATM 6234 O10CpA3 B 401 26.007 28.897 84.402 0.30 0.50 >> O >> HETATM 6235 C20CpA3 B 401 24.412 31.060 84.159 0.30 0.50 >> C >> HETATM 6236 P2 CpA3 B 401 27.419 28.505 85.012 0.30 0.50 >> P >> HETATM 6237 O11CpA3 B 401 27.471 28.475 86.491 0.30 0.50 >> O1- >> HETATM 6238 O12CpA3 B 401 27.911 27.179 84.576 0.30 0.50 >> O >> HETATM 6239 N11CpA3 B 401 27.178 41.094 81.626 0.30 0.50 >> N >> HETATM 6240 C21CpA3 B 401 26.174 40.216 81.742 0.30 0.50 >> C >> HETATM 6241 N12CpA3 B 401 26.209 38.939 82.113 0.30 0.50 >> N >> HETATM 6242 C22CpA3 B 401 27.466 38.564 82.397 0.30 0.50 >> C >> HETATM 6243 C23CpA3 B 401 28.598 39.346 82.326 0.30 0.50 >> C >> HETATM 6244 C24CpA3 B 401 28.434 40.682 81.917 0.30 0.50 >> C >> HETATM 6245 N13CpA3 B 401 27.889 37.332 82.816 0.30 0.50 >> N >> HETATM 6246 C25CpA3 B 401 29.247 37.415 82.974 0.30 0.50 >> C >> HETATM 6247 N14CpA3 B 401 29.716 38.608 82.692 0.30 0.50 >> N >> HETATM 6248 N15CpA3 B 401 29.437 41.548 81.804 0.30 0.50 >> N >> HETATM 6249 C26CpA3 B 401 25.011 35.097 83.330 0.30 0.50 >> C >> HETATM 6250 C27CpA3 B 401 25.718 36.392 83.718 0.30 0.50 >> C >> HETATM 6251 C28CpA3 B 401 27.059 36.155 83.035 0.30 0.50 >> C >> HETATM 6252 O13CpA3 B 401 26.732 35.604 81.782 0.30 0.50 >> O >> HETATM 6253 C29CpA3 B 401 25.447 34.937 81.876 0.30 0.50 >> C >> HETATM 6254 O14CpA3 B 401 25.861 36.525 85.115 0.30 0.50 >> O >> HETATM 6255 O15CpA3 B 401 25.619 34.063 84.091 0.30 0.50 >> O >> HETATM 6256 C30CpA3 B 401 24.510 35.535 80.858 0.30 0.50 >> C >> HETATM 6257 P3 CpA3 B 401 24.664 33.467 85.232 0.30 0.50 >> P >> HETATM 6258 O16CpA3 B 401 25.027 31.903 85.167 0.30 0.50 >> O >> HETATM 6259 O17CpA3 B 401 23.226 33.671 84.845 0.30 0.50 >> O1- >> HETATM 6260 O18CpA3 B 401 25.126 34.004 86.557 0.30 0.50 >> O >> >> ######################################################################## >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> >> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a >> mailing list hosted by www.jiscmail.ac.uk, terms & conditions are >> available at https://www.jiscmail.ac.uk/policyandsecurity/ >> > > ------------------------------ > > To unsubscribe from the CCP4BB list, 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