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 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