[no subject]

[Mensur Dlakic <>]

Hello,

There is a bug in iris4d v6.2 when fitting models to the original structure
using SET FINAL_MALIGN3D = 1. To be more precise, original models are
reoriented properly, but loop-optimized models are not. It looks something
like this:

HETATM  323      PCA  6.BL0     58.234  76.175  42.150  1.00110.73
1SG 324
HETATM  324      PCA  6.BL0     58.860  77.458  42.113  1.00110.73
1SG 325
HETATM  325      PCA  6.BL0     59.060  78.039  43.525  1.00110.73
1SG 326
HETATM  326      PCA  6.BL0     57.719  78.207  44.162  1.00110.73
1SG 327
HETATM  327      PCA  6.BL0     57.087  77.136  44.752  1.00110.73
1SG 328
HETATM  328      PCA  6.BL0     57.092  79.431  44.186  1.00110.73
1SG 329
HETATM  329      PCA  6.BL0     55.854  77.282  45.346  1.00110.73
1SG 330
HETATM  330      PCA  6.BL0     55.861  79.586  44.775  1.00110.73
1SG 331
HETATM  331      PCA  6.BL0     55.238  78.509  45.357  1.00110.73
1SG 332
HETATM  332      PCA  6.BL0     60.210  77.157  41.537  1.00110.73
1SG 333
HETATM  333      PCA  6.BL0     60.927  76.297  42.048  1.00110.73
1SG 334

while the original file before MALIGN looks like this:

ATOM    323  N   PHE    42      58.234  76.175  42.150  1.00110.73
1SG 324
ATOM    324  CA  PHE    42      58.860  77.458  42.113  1.00110.73
1SG 325
ATOM    325  CB  PHE    42      59.060  78.039  43.525  1.00110.73
1SG 326
ATOM    326  CG  PHE    42      57.719  78.207  44.162  1.00110.73
1SG 327
ATOM    327  CD1 PHE    42      57.087  77.136  44.752  1.00110.73
1SG 328
ATOM    328  CD2 PHE    42      57.092  79.431  44.186  1.00110.73
1SG 329
ATOM    329  CE1 PHE    42      55.854  77.282  45.346  1.00110.73
1SG 330
ATOM    330  CE2 PHE    42      55.861  79.586  44.775  1.00110.73
1SG 331
ATOM    331  CZ  PHE    42      55.238  78.509  45.357  1.00110.73
1SG 332
ATOM    332  C   PHE    42      60.210  77.157  41.537  1.00110.73
1SG 333
ATOM    333  O   PHE    42      60.927  76.297  42.048  1.00110.73
1SG 334

If this is not informative enough, I can send whole files as attachments
and also my .TOP scripts, though nothing seems to be wrong with them and
everything else got executed fine.

Mensur

===========================================================================
| Mensur Dlakic, PhD                    | Tel: (734) 764-3554             |
| Department of Biological Chemistry    | Fax: (734) 615-3397             |
| University of Michigan Medical School | http://www.umich.edu/~mensur/   |
| 5416 Medical Science I                | http://myprofile.cos.com/mensur |
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