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Hi,
some missing information ...
Actually I am doing MolRep first, and my input is:
(...)
ATOM 1 N THR L 1H -9.002 48.926 19.254 1.00 86.80 1
1PPB 222
ATOM 2 CA THR L 1H -8.111 49.104 20.376 1.00105.71 1
1PPB 223
ATOM 3 C THR L 1H -8.048 47.620 20.792 1.00 84.55 1
1PPB 224
ATOM 4 O THR L 1H -7.584 46.896 19.933 1.00119.87 1
1PPB 225
ATOM 5 CB THR L 1H -8.729 50.217 21.330 1.00 98.74 1
1PPB 226
ATOM 6 OG1 THR L 1H -7.633 50.646 22.124 1.00 43.49 1
1PPB 227
ATOM 7 CG2 THR L 1H -9.924 49.818 22.212 1.00133.06 1
1PPB 228
ATOM 8 N PHE L 1G -8.601 46.976 21.816 1.00123.73 1
1PPB 229
ATOM 9 CA PHE L 1G -7.837 46.070 22.662 1.00 45.55 1
1PPB 230
ATOM 10 C PHE L 1G -8.262 44.590 22.595 1.00 88.76 1
1PPB 231
ATOM 11 O PHE L 1G -7.508 43.730 23.041 1.00119.09 1
1PPB 232
ATOM 12 CB PHE L 1G -8.106 46.780 23.994 1.00101.13 1
1PPB 233
ATOM 13 CG PHE L 1G -7.520 46.390 25.341 1.00 64.08 1
1PPB 234
ATOM 14 CD1 PHE L 1G -6.265 45.814 25.493 1.00112.14 1
1PPB 235
ATOM 15 CD2 PHE L 1G -8.300 46.697 26.445 1.00 85.27 1
1PPB 236
ATOM 16 CE1 PHE L 1G -5.810 45.553 26.770 1.00117.72 1
1PPB 237
ATOM 17 CE2 PHE L 1G -7.837 46.430 27.712 1.00 58.08 1
1PPB 238
ATOM 18 CZ PHE L 1G -6.594 45.859 27.873 1.00107.22 1
1PPB 239
(...)
and then insertion codes are lost and my output becomes
(...)
ATOM 1 N THR L 1 3.780 16.778 -5.170 1.00 20.00
ATOM 2 CA THR L 1 4.520 17.888 -4.618 1.00 20.00
ATOM 3 C THR L 1 3.803 17.920 -3.253 1.00 20.00
ATOM 4 O THR L 1 3.940 16.897 -2.610 1.00 20.00
ATOM 5 CB THR L 1 4.430 19.103 -5.641 1.00 20.00
ATOM 6 OG1 THR L 1 5.505 19.954 -5.270 1.00 20.00
ATOM 7 CG2 THR L 1 3.108 19.885 -5.707 1.00 20.00
ATOM 8 N PHE L 1 2.901 18.764 -2.760 1.00 20.00
ATOM 9 CA PHE L 1 3.028 19.340 -1.429 1.00 20.00
ATOM 10 C PHE L 1 1.942 18.917 -0.421 1.00 20.00
ATOM 11 O PHE L 1 2.126 19.117 0.777 1.00 20.00
ATOM 12 CB PHE L 1 3.003 20.813 -1.854 1.00 20.00
ATOM 13 CG PHE L 1 3.177 22.006 -0.930 1.00 20.00
ATOM 14 CD1 PHE L 1 3.964 21.981 0.214 1.00 20.00
ATOM 15 CD2 PHE L 1 2.536 23.170 -1.327 1.00 20.00
ATOM 16 CE1 PHE L 1 4.095 23.142 0.950 1.00 20.00
ATOM 17 CE2 PHE L 1 2.672 24.319 -0.585 1.00 20.00
ATOM 18 CZ PHE L 1 3.451 24.305 0.552 1.00 20.00
(...)
And I can not go further with refmac, which fails and says in the log:
(...)
ERROR: in chain LL residue: 1
different residues have the same number
ERROR: in chain LL residue: 14
different residues have the same number
ERROR: in chain HH residue: 36
different residues have the same number
ERROR: in chain HH residue: 60
different residues have the same number
ERROR: in chain HH residue: 77
different residues have the same number
ERROR: in chain HH residue: 97
different residues have the same number
ERROR: in chain HH residue: 129
different residues have the same number
ERROR: in chain HH residue: 149
different residues have the same number
ERROR: in chain HH residue: 184
different residues have the same number
ERROR: in chain HH residue: 186
different residues have the same number
ERROR: in chain HH residue: 204
different residues have the same number
ERROR: in chain HH residue: 221
different residues have the same number
(...)
