unread mercury

A Rashid rashid at PROPHET1.UNL.EDU
Mon Sep 2 10:47:26 EST 1996


Dear xplorers,

	I have been doing refinments on my protein (rigid body, positional, etc.)
and I just noticed that the program does not seem to recognize an atom in the 
structure, namely a mercury. The output from the check,inp ( or any other routine 
for that matter) is:

==================================
 XREFINE>   SCATter ( chemical C* )
 SELRPN:   1468 atoms have been selected out of   2773
 a1=      2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600
 XREFINE>   SCATter ( chemical N* )
 SELRPN:    392 atoms have been selected out of   2773
 a1=      12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529
 XREFINE>   SCATter ( chemical O* )
 SELRPN:    409 atoms have been selected out of   2773
 a1=      3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800
 XREFINE>   SCATter ( chemical S* )
 SELRPN:      4 atoms have been selected out of   2773
 a1=      6.90530 1.46790 5.20340 22.2151 1.43790 .253600 1.58630 56.1720 .866900
 XREFINE>   SCATter ( chemical P* )
 SELRPN:      0 atoms have been selected out of   2773
 a1=      6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490
 XREFINE>   SCATter ( chemical FE* )
 SELRPN:      2 atoms have been selected out of   2773
 a1=      11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070
 XREFINE>   SCATter ( chemical HG+* )
 SELRPN:      0 atoms have been selected out of   2773
 a1=      29.5641 1.21152 18.0600 7.05639 12.8374 0.28473 6.89912 20.7482 10.6268

==================================

at the end you can see that the program thinks that there are 0 HG+ atoms. The
program recognizes all the rest including the FE on the HEM.
If anyone has an idea as to why this is happening please let me know.
Thank you in advance and have a nice labor day weekend.

			Sincerely,
			Ali



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