NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483203 |
1wcr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wcr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.177
_Stereo_assign_list.Total_e_high_states 37.909
_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 7 VAL QG 39 no 100.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 VAL QG 33 no 100.0 99.6 5.666 5.691 0.025 5 3 no 0.159 0 0
1 11 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 21 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 30 no 100.0 100.0 2.194 2.194 0.000 7 1 no 0.000 0 0
1 54 VAL QG 45 no 100.0 100.0 0.011 0.011 0.000 2 2 no 0.000 0 0
1 58 LEU QD 21 no 100.0 0.0 0.000 0.025 0.025 12 12 no 0.159 0 0
1 73 VAL QG 27 no 100.0 100.0 0.371 0.371 0.000 9 9 no 0.000 0 0
1 75 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
1 79 LEU QD 18 no 100.0 100.0 2.780 2.781 0.000 15 10 no 0.014 0 0
1 81 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
1 90 LEU QD 3 no 100.0 100.0 0.898 0.898 0.000 25 18 no 0.000 0 0
1 94 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 9 9 no 0.000 0 0
1 97 LEU QD 6 no 100.0 100.0 0.317 0.317 0.000 23 15 no 0.000 0 0
1 101 LEU QD 9 no 100.0 98.4 0.393 0.399 0.006 22 18 no 0.051 0 0
2 7 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 8 VAL QG 32 no 100.0 99.6 5.661 5.686 0.025 5 3 no 0.159 0 0
2 11 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 21 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 LEU QD 29 no 100.0 100.0 2.199 2.199 0.000 7 1 no 0.000 0 0
2 54 VAL QG 44 no 100.0 100.0 0.009 0.009 0.000 2 2 no 0.000 0 0
2 58 LEU QD 20 no 100.0 0.0 0.000 0.025 0.025 12 12 no 0.159 0 0
2 73 VAL QG 25 no 100.0 100.0 0.375 0.375 0.000 9 9 no 0.000 0 0
2 75 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
2 79 LEU QD 17 no 100.0 100.0 2.777 2.777 0.000 15 10 no 0.013 0 0
2 81 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 86 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
2 90 LEU QD 2 no 100.0 100.0 0.892 0.892 0.000 25 18 no 0.000 0 0
2 94 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 9 9 no 0.000 0 0
2 97 LEU QD 5 no 100.0 100.0 0.319 0.319 0.000 23 15 no 0.000 0 0
2 101 LEU QD 8 no 100.0 98.0 0.330 0.337 0.007 22 18 no 0.051 0 0
3 7 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
3 8 VAL QG 31 no 100.0 99.5 5.685 5.711 0.026 5 3 no 0.161 0 0
3 11 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
3 21 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 26 LEU QD 28 no 100.0 100.0 2.193 2.193 0.000 7 1 no 0.000 0 0
3 54 VAL QG 43 no 100.0 100.0 0.008 0.008 0.000 2 2 no 0.000 0 0
3 58 LEU QD 19 no 100.0 0.0 0.000 0.026 0.026 12 12 no 0.161 0 0
3 73 VAL QG 23 no 100.0 100.0 0.383 0.383 0.000 9 9 no 0.000 0 0
3 75 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
3 79 LEU QD 16 no 100.0 100.0 2.783 2.783 0.000 15 10 no 0.015 0 0
3 81 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 86 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
3 90 LEU QD 1 no 100.0 100.0 0.888 0.888 0.000 25 18 no 0.000 0 0
3 94 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 9 9 no 0.000 0 0
3 97 LEU QD 4 no 100.0 100.0 0.325 0.325 0.000 23 15 no 0.000 0 0
3 101 LEU QD 7 no 100.0 96.6 0.277 0.287 0.010 22 18 no 0.060 0 0
stop_
save_
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