NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620593 |
5ug3   |
30225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ug3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 7.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.749
_Stereo_assign_list.Total_e_high_states 32.368
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 2 ARG QB 8 no 60.0 46.6 0.094 0.202 0.108 17 5 no 0.705 0 2
1 2 ARG QD 25 no 40.0 35.5 0.047 0.133 0.086 9 5 no 0.705 0 2
1 3 ASP QB 14 no 65.0 40.6 0.014 0.033 0.020 13 1 no 0.351 0 0
1 4 GLU QB 10 no 90.0 72.1 0.006 0.008 0.002 15 4 no 0.335 0 0
1 4 GLU QG 22 no 95.0 50.0 0.010 0.020 0.010 10 4 no 0.491 0 0
1 5 CYS QB 15 no 75.0 63.5 1.345 2.118 0.773 13 3 yes 1.390 9 10
1 6 CYS QB 16 no 60.0 62.0 0.490 0.792 0.301 13 4 yes 1.025 2 8
1 7 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 8 ASN QB 3 yes 100.0 97.9 2.117 2.162 0.045 23 8 no 0.312 0 0
1 8 ASN QD 26 no 100.0 92.8 3.812 4.109 0.297 8 6 no 0.217 0 0
1 9 PRO QB 6 no 100.0 43.7 0.090 0.205 0.115 19 13 no 0.333 0 0
1 9 PRO QD 5 no 55.0 3.4 0.004 0.119 0.115 22 12 no 0.333 0 0
1 9 PRO QG 18 no 100.0 100.0 0.110 0.110 0.000 12 8 no 0.000 0 0
1 10 VAL QG 12 no 60.0 82.6 1.344 1.628 0.284 14 1 yes 2.627 10 13
1 11 CYS QB 13 no 55.0 5.9 0.053 0.895 0.842 14 4 yes 1.195 2 11
1 12 ARG QB 1 yes 90.0 75.1 2.748 3.659 0.911 32 15 yes 1.500 11 13
1 12 ARG QD 17 no 75.0 45.4 0.545 1.201 0.656 13 8 yes 1.755 4 9
1 12 ARG QG 2 no 100.0 95.6 2.548 2.664 0.116 30 14 no 0.377 0 0
1 13 VAL QG 7 no 40.0 2.2 0.029 1.365 1.335 17 1 yes 1.819 7 14
1 14 ASN QB 11 no 70.0 52.4 0.186 0.355 0.169 15 7 no 0.945 0 4
1 14 ASN QD 27 no 65.0 29.8 1.405 4.707 3.302 7 7 no 0.757 0 2
1 15 ASN QB 4 no 45.0 35.3 1.204 3.414 2.210 23 10 yes 2.644 19 36
1 15 ASN QD 19 no 70.0 80.4 0.372 0.463 0.091 11 7 no 0.400 0 0
1 17 HIS QB 20 no 80.0 53.3 0.005 0.009 0.004 10 0 no 0.293 0 0
1 18 VAL QG 9 no 45.0 47.9 0.629 1.313 0.684 16 2 yes 1.295 3 11
1 19 CYS QB 24 no 55.0 60.2 0.413 0.686 0.273 9 3 yes 1.793 5 8
stop_
save_
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