Hello,
At the moment I am trying to use the distance geometry feature of
xplor-nih to produce starting structures of a natural product for
further modelling. I have put in some distance constraints
derived from a ROESY experiments. I get the following output, is
it something to worry about?
X-PLOR>flags include noe end
X-PLOR>mmdg
MMDG> metrization (All) 156
SELRPN: 156 atoms have been selected out of 156
MMDG>end
MMDG: 156 atoms will be randomly metrized.
DGSETNX: found 908 exclusions (1--2, 1--3) for repulsive lower
bounds.
J69H 7 HA J69H 7 N 2.1251 2.1700
2.5100 *
J69H 7 HA J69H 7 HN 3.0354 3.3648
3.5000 *
J69H 7 HA J69H 7 CA 1.0900 1.2583
1.3377 *
J69H 7 HA J69H 7 CB 2.1886 2.2862
2.4100 *
J69H 7 HA J69H 7 HB 3.1058 3.4233
3.5000 *
J69H 7 HN J69H 7 N 0.9900 1.0954
1.1948 *
J69H 7 HN J69H 7 HA 3.1600 3.1918
3.3648 *
J69H 4 HI1 J69H 4 ST 2.2570 2.2701
2.2900 *
J69H 5 HE1 J69H 5 ST 2.2570 2.2880
2.2900 *
J69H 5 N J69H 5 HN 0.9900 1.2876
1.3749 *
J69H 5 N J69H 5 HA 2.1251 2.2743
2.5100 *
J69H 5 CA J69H 5 HN 2.1623 2.2838
2.4100 *
J69H 5 CA J69H 5 HA 1.0900 1.3249
1.3377 *
J69H 5 HN J69H 5 N 1.2876 1.2996
1.3749 *
J69H 5 HN J69H 5 CA 2.2838 2.3753
2.4100 *
J69H 5 HN J69H 5 HA 3.0354 3.1691
3.5000 *
J69H 7 HB J69H 7 HA 3.3762 3.4163
3.4233 *
J69H 7 HB J69H 7 CB 1.0900 1.1160
1.1371 *
J69H 7 CB J69H 7 HA 2.2862 2.4083
2.4100 *
J69H 7 CB J69H 7 HB 1.1160 1.1254
1.1301 *
J69H 7 CA J69H 7 HA 1.2583 1.3109
1.3114 *
J69H 7 N J69H 7 HN 1.0954 1.1198
1.1948 *
J69H 7 N J69H 7 HA 2.1700 2.3636
2.5100 *
* Geometric inconsistency--lower bound greater than upper.
Attempted to continue by inverting these bounds.
%DISGEO-ERR: There are geometric inconsistencies. Proceed at own
risk.
X-PLOR>
Does the above indicate that I've done something wrong? At the
moment I've classified ROESY correlations as strong, medium and
weak (<2.5A, 2.5-3.5A and 3.5-5.0A respectively).
Thanks for your help
Jason Kwan
--
KWAN,JASON C
