sir what correction i should make i am not getting
ATOM 3853 C10 OTC 232 -10.947 -4.843 2.161 1.00 0.00
ATOM 3854 C11 OTC 232 -10.084 -4.220 1.248 1.00 0.00
ATOM 3855 H17 OTC 232 -9.073 -3.946 1.551 1.00 0.00
ATOM 3856 H16 OTC 232 -10.595 -5.069 3.168 1.00 0.00
ATOM 3857 C9 OTC 232 -12.261 -5.179 1.794 1.00 0.00
ATOM 3858 Cl1 OTC 232 -13.355 -5.759 2.998 1.00 0.00
ATOM 3859 C8 OTC 232 -12.692 -4.956 0.472 1.00 0.00
ATOM 3860 H15 OTC 232 -9.106 -3.906 1.581 1.00 0.00
ATOM 3861 C7 OTC 232 -11.825 -4.343 -0.456 1.00 0.00
ATOM 3862 H14 OTC 232 -10.621 -4.997 3.175 1.00 0.00
ATOM 3863 C6 OTC 232 -10.527 -3.948 -0.061 1.00 0.00
ATOM 3864 C5 OTC 232 -9.666 -3.094 -0.965 1.00 0.00
ATOM 3865 2H1 OTC 232 -12.181 -4.126 -1.452 1.00 0.00
ATOM 3866 3H1 OTC 232 -13.701 -5.211 0.185 1.00 0.00
ATOM 3867 C4 OTC 232 -8.211 -3.554 -1.156 1.00 0.00
ATOM 3868 H10 OTC 232 -9.674 -2.107 -0.506 1.00 0.00
ATOM 3869 1H1 OTC 232 -10.145 -2.971 -1.937 1.00 0.00
ATOM 3870 C3 OTC 232 -7.302 -2.386 -1.550 1.00 0.00
ATOM 3871 H8 OTC 232 -8.186 -4.327 -1.924 1.00 0.00
ATOM 3872 H9 OTC 232 -7.808 -4.016 -0.255 1.00 0.00
ATOM 3873 O3 OTC 232 -6.978 -1.617 -0.398 1.00 0.00
ATOM 3874 N1 OTC 232 -7.143 -0.233 -0.603 1.00 0.00
ATOM 3875 S1 OTC 232 -8.591 0.563 -0.390 1.00 0.00
ATOM 3876 O1 OTC 232 -9.117 0.196 0.900 1.00 0.00
ATOM 3877 H2 OTC 232 -3.971 0.192 -0.051 1.00 0.00
ATOM 3878 O2 OTC 232 -9.388 0.363 -1.573 1.00 0.00
ATOM 3879 H3 OTC 232 -4.916 -1.176 0.044 1.00 0.00
ATOM 3880 N2 OTC 232 -8.170 2.166 -0.334 1.00 0.00
ATOM 3881 H1 OTC 232 -8.967 2.778 -0.117 1.00 0.00
ATOM 3882 C1 OTC 232 -6.856 2.565 -0.517 1.00 0.00
ATOM 3883 N5 OTC 232 -6.642 3.873 -0.694 1.00 0.00
ATOM 3884 H6 OTC 232 -7.798 -1.788 -2.317 1.00 0.00
ATOM 3885 H7 OTC 232 -6.372 -2.775 -1.967 1.00 0.00
ATOM 3886 N3 OTC 232 -5.875 1.759 -0.503 1.00 0.00
ATOM 3887 C2 OTC 232 -5.944 0.492 -0.498 1.00 0.00
ATOM 3888 N4 OTC 232 -4.797 -0.278 -0.410 1.00 0.00
ATOM 3889 H4 OTC 232 -7.432 4.518 -0.720 1.00 0.00
ATOM 3890 H5 OTC 232 -5.700 4.241 -0.677 1.00 0.00
please tell
thanks
On Mon, Aug 2, 2010 at 11:26 AM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > Coordinate resetting (SHAKE) cannot be accomplished,
> > deviation is too large
> > NITER, NIT, LL, I and J are : 0 2 1945 3878 3879
>
> You should look at atoms 3878 3879 in your structure.
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Aug 01 2010 - 23:30:06 PDT
