.
.
REMARK 3 PROGRAM : REFMAC 5.2.0005
.
.
.
ATOM 2530 N GLY B -1 -5.374 41.007 6.196 1.00 39.06 N
ATOM 2531 CA GLY B -1 -6.696 40.946 6.815 1.00 37.77 C
ATOM 2532 C GLY B -1 -6.725 41.571 8.193 1.00 36.90 C
ATOM 2533 O GLY B -1 -7.758 41.544 8.871 1.00 37.01 O
ATOM 2534 N HIS B 0 -5.584 42.123 8.607 1.00 35.59 N
ATOM 2535 CA HIS B 0 -5.479 42.910 9.843 1.00 34.26 C
ATOM 2536 CB HIS B 0 -4.758 42.131 10.944 1.00 34.28 C
ATOM 2537 CG HIS B 0 -5.303 40.757 11.189 1.00 35.56 C
ATOM 2538 ND1 HIS B 0 -4.546 39.615 11.012 1.00 36.77 N
ATOM 2539 CE1 HIS B 0 -5.279 38.555 11.303 1.00 36.68 C
ATOM 2540 NE2 HIS B 0 -6.483 38.969 11.664 1.00 37.26 N
ATOM 2541 CD2 HIS B 0 -6.527 40.341 11.598 1.00 35.48 C
ATOM 2542 C HIS B 0 -4.687 44.181 9.538 1.00 33.12 C
ATOM 2543 O HIS B 0 -3.940 44.226 8.558 1.00 32.58 O
ATOM 2544 N MET B 1 -4.846 45.209 10.367 1.00 31.04 N
ATOM 2545 CA MET B 1 -4.087 46.445 10.203 1.00 29.04 C
ATOM 2546 CB MET B 1 -4.409 47.394 11.355 1.00 29.22 C
ATOM 2547 CG MET B 1 -3.455 48.562 11.497 1.00 28.45 C
ATOM 2548 SD MET B 1 -4.346 50.080 11.789 1.00 28.70 S
ATOM 2549 CE MET B 1 -5.334 50.213 10.305 1.00 27.54 C
ATOM 2550 C MET B 1 -2.569 46.186 10.098 1.00 27.76 C
ATOM 2551 O MET B 1 -2.029 45.331 10.806 1.00 27.56 O
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From: Garib Murshudov <[EMAIL PROTECTED]>
Date: Mon, 31 Jul 2006 13:49:00 +0100
To: Andrew Gulick <[EMAIL PROTECTED]>
Cc: <[email protected]>
Subject: Re: [ccp4bb]: "negative" sequence numbers...
refmac should be able to handle negative residue numbers. If not then we have introduced a bug and needs to be fixed.
Garib
On 31 Jul 2006, at 13:20, Andrew Gulick wrote:
I have a new structure in which I can see a residue N-terminal to the first methionine that is derived from the "left-over" gly-his that results after His-tag cleavage. What is the proper way to label this residue (as far as sequence number) in order to have COOT and REFMAC properly handle the bond between the histidine and the "n-terminal" met? (Should the residue number be 0? -1?)
I've tried a negative sequence label. I've also tried to insert a residue with COOT (figuring it will build and label it correctly) and it "fails to find any acceptable configuration." making me wonder if it won't look residue N-terminal to residue #1.
Thanks,
Andy
Andrew M. Gulick, Ph.D.
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