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adding afix 9 to rigid group
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@dkratzert
dkratzert committed Aug 18, 2018
1 parent 948f73e commit 1e0bef0
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Showing 2 changed files with 57 additions and 55 deletions.
4 changes: 3 additions & 1 deletion dsr.py
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Original file line number Diff line number Diff line change
Expand Up @@ -387,7 +387,7 @@ def main(self):
resi.get_residue_class)
restraints = wrap_headlines(restraints)
if self.options.rigid_group:
restraints = '\n'
restraints = 'AFIX 9\n'
dfx_file_name = ''
if dsrp.dfix:
if dsrp.resiflag:
Expand Down Expand Up @@ -418,6 +418,8 @@ def main(self):
afix_entry = ''.join(restraints) + afix_entry + '\n'
else:
afix_entry = ''.join(restraints) + afix_entry + '\n'
if self.options.rigid_group:
afix_entry += 'AFIX 0\n'
else: # SHELXL fit
afix = Afix(self.reslist, dbatoms, db_atom_types, restraints, dsrp,
sfac_table, find_atoms, fragment_numberscheme, self.options, dfix_head)
Expand Down
108 changes: 54 additions & 54 deletions p21c.res
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Original file line number Diff line number Diff line change
Expand Up @@ -6,13 +6,13 @@ SYMM -X,0.5+Y,0.5-Z
SFAC C H O F Al Ga
UNIT 136 96 16 144 4 4
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!

L.S. 10
PLAN 20
TEMP -173.18
BOND $H
fmap 2
SIMU 0.03 0.06 1
WGHT 0.049400 0.393100
FVAR 0.08479 0.48343 0.55591
GA1 6 0.639418 0.561703 0.237772 11.00000 0.02258 0.02440 =
Expand Down Expand Up @@ -78,52 +78,52 @@ F9 4 0.191896 0.365437 0.617058 11.00000 0.04052 0.05331 =
C34 1 0.369916 0.548581 0.213715 11.00000 0.02056 0.02385 =
0.03115 -0.00483 -0.00132 -0.00159
AFIX 43
H34 2 0.341320 0.506152 0.204792 11.00000 -1.20000
H34 2 0.341320 0.506152 0.204792 11.00000 -1.20000
AFIX 0
C33 1 0.380809 0.569642 0.277486 11.00000 0.01555 0.03193 =
0.02070 -0.00127 -0.00368 0.00481
C32 1 0.425895 0.630971 0.290285 11.00000 0.01698 0.03346 =
0.02421 -0.00848 -0.00087 0.00502
AFIX 43
H32 2 0.437203 0.645007 0.334382 11.00000 -1.20000
H32 2 0.437203 0.645007 0.334382 11.00000 -1.20000
AFIX 0
C35 1 0.399926 0.588094 0.161257 11.00000 0.01897 0.02882 =
0.01756 -0.00178 -0.00575 0.00263
C30 1 0.443959 0.649581 0.176207 11.00000 0.01984 0.02394 =
0.02167 0.00432 -0.00109 0.00413
AFIX 43
H30 2 0.467137 0.676799 0.141906 11.00000 -1.20000
H30 2 0.467137 0.676799 0.141906 11.00000 -1.20000
AFIX 0
C36 1 0.385894 0.565447 0.092123 11.00000 0.05037 0.03031 =
0.02353 0.00318 -0.00502 0.00546
AFIX 137
H36A 2 0.302629 0.578740 0.072050 11.00000 -1.50000
H36B 2 0.392121 0.518683 0.091168 11.00000 -1.50000
H36C 2 0.453714 0.584040 0.067737 11.00000 -1.50000
H36A 2 0.302629 0.578740 0.072050 11.00000 -1.50000
H36B 2 0.392121 0.518683 0.091168 11.00000 -1.50000
H36C 2 0.453714 0.584040 0.067737 11.00000 -1.50000
AFIX 0
C31 1 0.454920 0.672343 0.241043 11.00000 0.01482 0.02767 =
0.03155 -0.00377 -0.00368 0.00311
C37 1 0.341537 0.527543 0.332385 11.00000 0.02457 0.04511 =
0.03136 0.00233 0.00174 -0.00756
AFIX 137
H37A 2 0.412649 0.523707 0.365790 11.00000 -1.50000
H37B 2 0.318565 0.485031 0.315165 11.00000 -1.50000
H37C 2 0.267904 0.546563 0.351838 11.00000 -1.50000
H37A 2 0.412649 0.523707 0.365790 11.00000 -1.50000
H37B 2 0.318565 0.485031 0.315165 11.00000 -1.50000
H37C 2 0.267904 0.546563 0.351838 11.00000 -1.50000
AFIX 0
C38 1 0.493624 0.740392 0.255361 11.00000 0.03899 0.02492 =
0.04233 -0.00684 0.00093 -0.00388
AFIX 137
H38A 2 0.521416 0.760369 0.215554 11.00000 -1.50000
H38B 2 0.563915 0.741106 0.289459 11.00000 -1.50000
H38C 2 0.420783 0.764083 0.270407 11.00000 -1.50000
H38A 2 0.521416 0.760369 0.215554 11.00000 -1.50000
H38B 2 0.563915 0.741106 0.289459 11.00000 -1.50000
H38C 2 0.420783 0.764083 0.270407 11.00000 -1.50000
AFIX 0

C21 1 0.721483 0.447407 0.167507 11.00000 0.02925 0.02416 =
0.02757 0.00048 -0.00135 0.01034
C20 1 0.838817 0.474526 0.190081 11.00000 0.02664 0.02750 =
0.02625 0.00135 0.00685 0.00578
AFIX 43
H20 2 0.894436 0.490518 0.159388 11.00000 -1.20000
H20 2 0.894436 0.490518 0.159388 11.00000 -1.20000
AFIX 0
C23 1 0.674054 0.430194 0.280727 11.00000 0.02406 0.01783 =
0.03400 0.00389 0.00453 0.00367
Expand All @@ -132,35 +132,35 @@ C25 1 0.875251 0.478410 0.256955 11.00000 0.02154 0.02507 =
C22 1 0.641561 0.425245 0.213299 11.00000 0.02446 0.01826 =
0.03459 -0.00035 -0.00290 -0.00150
AFIX 43
H22 2 0.562540 0.406158 0.198707 11.00000 -1.20000
H22 2 0.562540 0.406158 0.198707 11.00000 -1.20000
AFIX 0
C28 1 0.685281 0.443804 0.095051 11.00000 0.05870 0.03446 =
0.02786 -0.01108 -0.00364 0.00426
AFIX 137
H28A 2 0.660251 0.486376 0.078734 11.00000 -1.50000
H28B 2 0.758414 0.428565 0.072348 11.00000 -1.50000
H28C 2 0.613667 0.414131 0.087012 11.00000 -1.50000
H28A 2 0.660251 0.486376 0.078734 11.00000 -1.50000
H28B 2 0.758414 0.428565 0.072348 11.00000 -1.50000
H28C 2 0.613667 0.414131 0.087012 11.00000 -1.50000
AFIX 0
C27 1 0.588465 0.401681 0.329036 11.00000 0.04007 0.04636 =
0.03676 0.00855 0.00751 -0.00170
AFIX 137
H27A 2 0.572754 0.433445 0.362675 11.00000 -1.50000
H27B 2 0.507193 0.389054 0.306222 11.00000 -1.50000
H27C 2 0.629824 0.364014 0.349607 11.00000 -1.50000
H27A 2 0.572754 0.433445 0.362675 11.00000 -1.50000
H27B 2 0.507193 0.389054 0.306222 11.00000 -1.50000
H27C 2 0.629824 0.364014 0.349607 11.00000 -1.50000
AFIX 0
C24 1 0.789290 0.456520 0.301616 11.00000 0.03898 0.02307 =
0.02337 0.00026 -0.00678 0.01112
AFIX 43
H24 2 0.811661 0.460079 0.347187 11.00000 -1.20000
H24 2 0.811661 0.460079 0.347187 11.00000 -1.20000
AFIX 0
C26 1 1.004216 0.505479 0.281521 11.00000 0.02767 0.05745 =
0.05216 0.00998 -0.01135 -0.00116
AFIX 137
H26A 2 1.041881 0.528399 0.245934 11.00000 -1.50000
H26B 2 0.993052 0.535037 0.317761 11.00000 -1.50000
H26C 2 1.060828 0.470447 0.296699 11.00000 -1.50000
H26A 2 1.041881 0.528399 0.245934 11.00000 -1.50000
H26B 2 0.993052 0.535037 0.317761 11.00000 -1.50000
H26C 2 1.060828 0.470447 0.296699 11.00000 -1.50000
AFIX 0


RESI 1 CCF3
PART 1 21
Expand Down Expand Up @@ -194,7 +194,7 @@ F9 4 0.395366 0.177026 0.601546 21.00000 0.03231 0.03248 =
0.03649 -0.00522 -0.01212 0.00157
PART 0
RESI 0


RESI 2 CCF3
PART 2 -21
Expand Down Expand Up @@ -228,41 +228,41 @@ F9 4 0.407448 0.168441 0.556509 -21.00000 0.02708 0.03805 =
0.08282 -0.00281 -0.00569 0.00280
PART 0
RESI 0

RESI 3 CF3
PART 1 31
O1 3 0.081800 0.235411 0.399962 11.00000 0.02269
C1 1 0.033372 0.232537 0.337248 11.00000 0.02263
C2 1 0.146121 0.230044 0.293483 11.00000 0.07563
F1 4 0.113536 0.207456 0.233219 11.00000 0.04423
F2 4 0.245556 0.200608 0.318034 11.00000 0.04443
F3 4 0.177383 0.298455 0.290893 11.00000 0.0659
C3 1 -0.047007 0.289792 0.317142 11.00000 0.06657
F4 4 -0.015523 0.342850 0.348530 11.00000 0.04231
F5 4 -0.064007 0.300531 0.253531 11.00000 0.03919
F6 4 -0.174400 0.269329 0.340816 11.00000 0.06549
C4 1 -0.042812 0.170935 0.325702 11.00000 0.06900
F7 4 -0.111534 0.156135 0.374179 11.00000 0.04207
F8 4 -0.120582 0.172784 0.270319 11.00000 0.05058
F9 4 0.058836 0.122805 0.319484 11.00000 0.06663
O1 3 0.081800 0.235411 0.399962 11.00000 0.02269
C1 1 0.033372 0.232537 0.337248 11.00000 0.02263
C2 1 0.146121 0.230044 0.293483 11.00000 0.07563
F1 4 0.113536 0.207456 0.233219 11.00000 0.04423
F2 4 0.245556 0.200608 0.318034 11.00000 0.04443
F3 4 0.177383 0.298455 0.290893 11.00000 0.0659
C3 1 -0.047007 0.289792 0.317142 11.00000 0.06657
F4 4 -0.015523 0.342850 0.348530 11.00000 0.04231
F5 4 -0.064007 0.300531 0.253531 11.00000 0.03919
F6 4 -0.174400 0.269329 0.340816 11.00000 0.06549
C4 1 -0.042812 0.170935 0.325702 11.00000 0.06900
F7 4 -0.111534 0.156135 0.374179 11.00000 0.04207
F8 4 -0.120582 0.172784 0.270319 11.00000 0.05058
F9 4 0.058836 0.122805 0.319484 11.00000 0.06663
RESI 0
PART 0

rem dsr put oc(cf3)3 with o1 c1 c2 c3 c4 on O1_3 c1_3 q6 Q4 q7 resi ccf3 =
PART 2 occ -31


HKLF 4

REM p21c in P2(1)/c
REM R1 = 0.1033 for 7085 Fo > 4sig(Fo) and 0.1473 for all 10786 data
REM 737 parameters refined using 1662 restraints
END
WGHT 0.1557 39.0256

END

WGHT 0.1557 39.0256

REM Highest difference peak 4.206, deepest hole -1.797, 1-sigma level 0.190
Q4 1 0.122500 0.190800 0.297100 11.00000 0.05000 2.97
Q6 1 0.024600 0.306100 0.306300 11.00000 0.05000 2.79
Q7 1 -0.109100 0.204000 0.333000 11.00000 0.05000 2.75
Q4 1 0.122500 0.190800 0.297100 11.00000 0.05000 2.97
Q6 1 0.024600 0.306100 0.306300 11.00000 0.05000 2.79
Q7 1 -0.109100 0.204000 0.333000 11.00000 0.05000 2.75

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