Hi... The problem is that I have hundreds of pdb files with this format: four models (or less), where each one is an aminoacid and a single atom. Mostly, the single atom is an heteroatom and i select it with :/isHet, but sometimes this atom is a protein atom with the ATOM field and then, the :/isHet selection doesn't work... There is some tricky way to select this single atom types (ATOM), according to the structure of the pdb file...??? Thanks Quoting Elaine Meng <meng@cgl.ucsf.edu>:
Hi Yasser, Not sure whether you want to select the atom only in one specific model, or in all of them at the same time, so I'll answer both questions.
To select all of them, command:
select :561@oe1
To select in just one model, include the model number. For example, if the file is opened as 0, the models in it are 0.1, 0.2, 0.3 ... so your command would be something like
select #0.1:561@oe1
These are examples of "hierarchical" atom selections, described here: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/atom_spec.html#hierarc...>
I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco
On Aug 9, 2010, at 1:21 PM, Yasser Almeida Hernández wrote:
Hi chimerians...
I have this pdb file with some models...
MODEL ATOM 1 N ARG 2 75 3.566 -4.680 2.408 1.00 27.73 N ATOM 2 CA ARG 2 75 3.319 -3.762 1.307 1.00 27.44 C ATOM 3 C ARG 2 75 4.363 -2.641 1.381 1.00 27.43 C ATOM 4 O ARG 2 75 4.900 -2.249 2.434 1.00 26.54 O ATOM 5 CB ARG 2 75 1.901 -3.115 1.361 1.00 29.76 C ATOM 6 CG ARG 2 75 0.685 -4.005 1.574 1.00 30.19 C ATOM 7 CD ARG 2 75 1.021 -5.453 1.347 1.00 32.01 C ATOM 8 NE ARG 2 75 1.567 -5.689 0.064 1.00 35.22 N ATOM 9 CZ ARG 2 75 2.123 -6.788 -0.467 1.00 37.99 C ATOM 10 NH1 ARG 2 75 2.301 -7.901 0.253 1.00 37.85 N ATOM 11 NH2 ARG 2 75 2.343 -6.799 -1.796 1.00 37.02 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL MODEL ATOM 1 N ARG B 75 3.153 -4.497 2.431 1.00 25.72 N ATOM 2 CA ARG B 75 2.895 -3.593 1.311 1.00 26.52 C ATOM 3 C ARG B 75 3.980 -2.519 1.148 1.00 26.28 C ATOM 4 O ARG B 75 4.530 -2.055 2.176 1.00 26.18 O ATOM 5 CB ARG B 75 1.566 -2.890 1.541 1.00 30.04 C ATOM 6 CG ARG B 75 0.249 -3.353 1.047 1.00 33.78 C ATOM 7 CD ARG B 75 -0.666 -3.815 2.137 1.00 37.95 C ATOM 8 NE ARG B 75 -0.707 -5.248 2.257 1.00 42.21 N ATOM 9 CZ ARG B 75 -0.886 -6.067 3.286 1.00 44.76 C ATOM 10 NH1 ARG B 75 -1.060 -5.717 4.569 1.00 44.33 N ATOM 11 NH2 ARG B 75 -0.888 -7.403 3.027 1.00 45.78 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL MODEL ATOM 1 N ARG H 75 2.710 -4.027 1.931 1.00 41.50 N ATOM 2 CA ARG H 75 2.475 -2.983 0.948 1.00 38.30 C ATOM 3 C ARG H 75 3.422 -1.785 1.027 1.00 39.34 C ATOM 4 O ARG H 75 3.907 -1.419 2.105 1.00 38.57 O ATOM 5 CB ARG H 75 1.022 -2.521 1.055 1.00 41.90 C ATOM 6 CG ARG H 75 0.718 -1.195 0.370 1.00 48.73 C ATOM 7 CD ARG H 75 -0.639 -0.637 0.779 1.00 50.05 C ATOM 8 NE ARG H 75 -1.742 -1.354 0.145 1.00 56.64 N ATOM 9 CZ ARG H 75 -2.422 -2.353 0.705 1.00 57.10 C ATOM 10 NH1 ARG H 75 -2.121 -2.773 1.928 0.00 56.09 N ATOM 11 NH2 ARG H 75 -3.413 -2.931 0.040 0.00 56.09 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL MODEL ATOM 1 N ARG K 75 2.718 -3.987 1.949 1.00 40.34 N ATOM 2 CA ARG K 75 2.510 -2.935 0.974 1.00 40.91 C ATOM 3 C ARG K 75 3.439 -1.730 1.052 1.00 41.44 C ATOM 4 O ARG K 75 3.779 -1.257 2.143 1.00 44.22 O ATOM 5 CB ARG K 75 1.045 -2.492 0.991 1.00 46.88 C ATOM 6 CG ARG K 75 0.759 -1.285 0.109 1.00 57.01 C ATOM 7 CD ARG K 75 -0.722 -0.981 -0.005 1.00 64.03 C ATOM 8 NE ARG K 75 -0.939 0.301 -0.673 1.00 70.73 N ATOM 9 CZ ARG K 75 -0.576 1.482 -0.173 1.00 75.39 C ATOM 10 NH1 ARG K 75 0.025 1.563 1.009 1.00 75.51 N ATOM 11 NH2 ARG K 75 -0.798 2.594 -0.862 1.00 77.70 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL
How can i select the 1 OE1 GLU atom in each the model? Any hint...
Thanks... ;)
-- Yasser Almeida Hernández, BSc Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 214-3178 almeida@cim.sld.cu ---------------------------------------------------------------- Correo FENHI