Hello Charles, No, I am confused about the generated axisAtoms in the final refine_##.sa files. ATOM 1249 X ANI 502 -0.857 -0.039 0.566 1.00 0.00 AXIS ATOM 1250 Y ANI 502 0.289 -0.085 1.395 1.00 0.00 AXIS ATOM 1251 Z ANI 502 0.380 0.456 0.091 1.00 0.00 AXIS ATOM 1252 OO ANI 502 0.067 -0.412 0.476 1.00 0.00 AXIS ATOM 1253 OO2 ANI 502 0.067 -0.412 0.476 1.00 0.00 AXIS ATOM 1254 PA1 ANI 502 -0.857 -0.039 0.566 1.00 0.00 AXIS ATOM 1255 PA2 ANI 502 -0.862 -0.625 0.777 1.00 0.00 AXIS I think the position of OO should be the metal position for PCS data. The back-calculated PCS and RDC fit well with the experiment data. The refinement is done. Thank you.
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