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 |
|
|
451374 |
2rnm   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rnm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 28.0
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 80.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.863
_Stereo_assign_list.Total_e_high_states 29.613
_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 23 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 59 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 VAL QG 18 no 70.0 37.4 0.399 1.069 0.670 10 0 yes 1.606 10 13
2 25 LEU QD 11 no 70.0 32.6 0.894 2.743 1.849 20 0 yes 2.582 17 21
2 48 VAL QG 3 yes 95.0 76.9 1.754 2.281 0.526 50 0 yes 2.551 2 4
2 59 VAL QG 7 no 60.0 78.6 0.634 0.807 0.173 30 0 yes 1.475 1 3
2 60 LEU QD 17 yes 75.0 51.5 0.181 0.352 0.170 10 0 yes 1.456 1 3
3 23 VAL QG 16 yes 75.0 23.3 0.285 1.222 0.937 12 0 yes 1.579 9 12
3 25 LEU QD 10 no 70.0 31.0 0.944 3.048 2.104 24 0 yes 2.198 18 25
3 48 VAL QG 2 yes 95.0 74.1 1.555 2.099 0.544 60 0 yes 2.552 2 5
3 59 VAL QG 6 no 55.0 76.0 0.667 0.877 0.211 36 0 yes 1.465 2 3
3 60 LEU QD 15 no 85.0 29.9 0.066 0.221 0.155 12 0 yes 1.365 2 3
4 23 VAL QG 14 no 55.0 8.1 0.108 1.330 1.222 12 0 yes 1.552 14 16
4 25 LEU QD 9 no 70.0 24.5 0.781 3.186 2.405 24 0 yes 2.120 18 24
4 48 VAL QG 1 yes 90.0 64.2 1.168 1.817 0.650 60 0 yes 2.578 3 8
4 59 VAL QG 5 no 55.0 74.5 0.775 1.040 0.265 36 0 yes 1.365 3 5
4 60 LEU QD 13 yes 75.0 40.7 0.114 0.280 0.166 12 0 yes 1.212 2 4
5 23 VAL QG 21 no 55.0 1.5 0.023 1.521 1.498 8 0 yes 1.623 14 17
5 25 LEU QD 12 no 45.0 3.8 0.094 2.487 2.393 16 0 yes 2.553 18 22
5 48 VAL QG 4 yes 80.0 25.4 0.449 1.765 1.316 40 0 yes 2.656 5 10
5 59 VAL QG 8 no 55.0 62.3 0.763 1.224 0.461 24 0 yes 1.480 4 8
5 60 LEU QD 20 no 85.0 39.9 0.097 0.243 0.146 8 0 yes 1.577 1 4
stop_
save_
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