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 |
|
|
654355 |
7ald   |
34564 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7ald
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 12.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 8.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.567
_Stereo_assign_list.Total_e_high_states 13.400
_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 2 PRO QB 21 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 2 no 100.0 100.0 3.536 3.537 0.001 7 0 no 0.037 0 0
1 5 CYS QB 4 no 100.0 99.1 3.258 3.286 0.028 6 0 no 0.175 0 0
1 6 ILE QG 13 no 15.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QB 12 no 35.0 61.8 0.033 0.054 0.021 4 0 no 0.246 0 0
1 7 ARG QG 16 no 60.0 57.1 0.045 0.079 0.034 3 0 no 0.347 0 0
1 8 VAL QG 1 yes 100.0 99.9 1.600 1.602 0.002 8 0 no 0.057 0 0
1 9 CYS QB 8 no 100.0 100.0 0.714 0.714 0.000 5 0 no 0.000 0 0
1 10 ARG QB 7 no 35.0 18.0 0.001 0.004 0.003 5 0 no 0.088 0 0
1 10 ARG QG 15 no 55.0 62.3 0.246 0.394 0.149 3 0 yes 1.026 1 3
1 11 ASN QB 17 no 100.0 0.0 0.000 0.013 0.013 3 1 no 0.116 0 0
1 11 ASN QD 25 no 70.0 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
1 12 GLY QA 23 no 40.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 VAL QG 11 no 100.0 100.0 0.484 0.484 0.000 4 0 no 0.000 0 0
1 14 CYS QB 10 no 100.0 20.9 0.006 0.027 0.022 4 0 no 0.156 0 0
1 15 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 14 yes 85.0 64.6 0.399 0.618 0.219 3 0 yes 1.486 1 3
1 16 ARG QG 18 no 70.0 72.1 0.051 0.070 0.020 2 0 no 0.474 0 0
1 17 ARG QB 6 yes 100.0 100.0 0.581 0.581 0.000 5 0 no 0.000 0 0
1 17 ARG QG 9 no 75.0 98.8 0.007 0.007 0.000 4 0 no 0.026 0 0
1 18 CYS QB 5 no 100.0 100.0 1.098 1.098 0.000 5 0 no 0.000 0 0
1 19 TRP QB 3 no 100.0 94.1 0.570 0.606 0.036 6 0 no 0.220 0 0
1 20 GLY QA 22 no 85.0 90.0 0.197 0.219 0.022 1 0 no 0.388 0 0
stop_
save_
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