Hi everybody, I have been running some NOE constraind refinements for my protein. In the header of some of the conformations from the same trajectory the variable name is printed instead of what it stores !
Please note in an example below the noe rms-d and number of violations have been printed as the variable to what they are supposed to be stored instead of the value. Any clue about why the variable name is being printed ? Many Thanks, -Pooja REMARK FILENAME="gen_xyz.pdb" REMARK =============================================================== REMARK overall,bonds,angles,improper,vdw,noe,cdih REMARK energies: 169.47, 9.11747, 120.43, 13.8887, 26.0335, 0, 0 REMARK =============================================================== REMARK bonds,angles,impropers,noe,cdih REMARK rms-d: 2.282539E-03,0.498175,0.320271,$RESULT,0 REMARK =============================================================== REMARK noe, cdih REMARK violations.: $VIOLATIONS, 0 REMARK =============================================================== REMARK DATE:11-Jul-08 05:58:11 created by user: pjain ATOM 1 CA GLU 1 199.140 -0.697 -64.521 1.00 0.00 ATOM 2 HA GLU 1 199.320 0.201 -63.951 1.00 0.00 ATOM 3 CB GLU 1 199.289 -0.406 -66.015 1.00 0.00 ATOM 4 HB1 GLU 1 199.065 -1.299 -66.580 1.00 0.00 ATOM 5 HB2 GLU 1 200.303 -0.094 -66.221 1.00 0.00 ATOM 6 CG GLU 1 198.320 0.706 -66.419 1.00 0.00 ATOM 7 HG1 GLU 1 197.472 0.705 -65.750 1.00 0.00 ATOM 8 HG2 GLU 1 197.981 0.538 -67.431 1.00 0.00 ATOM 9 CD GLU 1 199.030 2.058 -66.335 1.00 0.00 ATOM 10 OE1 GLU 1 200.131 2.160 -66.850 1.00 0.00 ATOM 11 OE2 GLU 1 198.461 2.970 -65.757 1.00 0.00 ATOM 12 C GLU 1 197.746 -1.253 -64.219 1.00 0.00 ATOM 13 O GLU 1 197.318 -2.230 -64.803 1.00 0.00 This message has been checked for viruses but the contents of an attachment may still contain software viruses, which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation.
