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 |
|
|
533240 |
2kbm   |
16050 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 20
_Stereo_assign_list.Total_e_low_states 1.161
_Stereo_assign_list.Total_e_high_states 112.853
_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 11 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 11 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 4 LEU QD 26 no 95.0 97.2 1.119 1.152 0.032 16 5 no 0.291 0 0
3 11 LEU QD 36 no 100.0 99.6 4.925 4.943 0.018 7 1 no 0.234 0 0
3 14 VAL QG 4 no 100.0 98.6 1.751 1.777 0.025 32 5 no 0.362 0 0
3 25 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 28 LEU QD 10 no 100.0 99.8 12.619 12.641 0.022 25 3 no 0.234 0 0
3 33 LEU QD 28 no 100.0 93.2 1.082 1.161 0.079 14 0 no 0.397 0 0
3 36 LEU QD 6 no 100.0 96.4 2.303 2.389 0.086 30 6 no 0.390 0 0
3 37 LEU QD 16 no 95.0 88.6 0.334 0.376 0.043 23 11 no 0.380 0 0
3 41 LEU QD 32 no 100.0 100.0 5.635 5.638 0.002 11 1 no 0.150 0 0
3 45 LEU QD 34 no 85.0 98.7 3.074 3.116 0.042 9 2 no 0.359 0 0
3 47 VAL QG 8 no 60.0 97.8 1.846 1.887 0.041 29 3 no 0.295 0 0
3 54 VAL QG 2 no 100.0 95.1 1.415 1.488 0.073 45 2 no 0.350 0 0
3 61 LEU QD 22 no 100.0 93.5 0.487 0.521 0.034 19 4 no 0.236 0 0
3 69 VAL QG 12 no 100.0 99.6 8.392 8.425 0.033 24 3 no 0.395 0 0
3 75 VAL QG 20 no 70.0 99.9 1.830 1.832 0.002 21 3 no 0.155 0 0
3 76 VAL QG 30 no 25.0 97.1 0.083 0.085 0.002 12 3 no 0.132 0 0
3 77 LEU QD 18 no 100.0 99.6 3.889 3.904 0.016 22 3 no 0.373 0 0
3 78 VAL QG 14 no 100.0 99.1 0.964 0.973 0.009 23 6 no 0.192 0 0
3 83 VAL QG 24 no 100.0 99.5 4.034 4.055 0.021 16 3 no 0.200 0 0
4 4 LEU QD 25 no 95.0 97.2 1.132 1.165 0.033 16 5 no 0.296 0 0
4 11 LEU QD 35 no 100.0 99.6 4.939 4.958 0.019 7 1 no 0.231 0 0
4 14 VAL QG 3 no 100.0 98.6 1.749 1.773 0.025 32 5 no 0.353 0 0
4 25 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 28 LEU QD 9 no 100.0 99.8 12.668 12.690 0.022 25 3 no 0.237 0 0
4 33 LEU QD 27 no 100.0 93.2 1.086 1.165 0.079 14 0 no 0.399 0 0
4 36 LEU QD 5 no 100.0 96.3 2.305 2.394 0.089 30 6 no 0.398 0 0
4 37 LEU QD 15 no 95.0 88.0 0.329 0.374 0.045 23 11 no 0.381 0 0
4 41 LEU QD 31 no 100.0 100.0 5.644 5.646 0.002 11 1 no 0.152 0 0
4 45 LEU QD 33 no 90.0 98.7 3.110 3.150 0.040 9 2 no 0.340 0 0
4 47 VAL QG 7 no 60.0 97.8 1.839 1.880 0.041 29 3 no 0.306 0 0
4 54 VAL QG 1 no 100.0 95.2 1.426 1.498 0.072 45 2 no 0.345 0 0
4 61 LEU QD 21 no 100.0 93.6 0.484 0.517 0.033 19 4 no 0.236 0 0
4 69 VAL QG 11 no 100.0 99.6 8.407 8.439 0.032 24 3 no 0.394 0 0
4 75 VAL QG 19 no 70.0 99.9 1.848 1.850 0.002 21 3 no 0.155 0 0
4 76 VAL QG 29 no 25.0 97.0 0.083 0.086 0.003 12 3 no 0.131 0 0
4 77 LEU QD 17 no 100.0 99.6 3.888 3.902 0.015 22 3 no 0.362 0 0
4 78 VAL QG 13 no 100.0 99.2 0.960 0.968 0.008 23 6 no 0.184 0 0
4 83 VAL QG 23 no 100.0 99.5 4.013 4.033 0.020 16 3 no 0.226 0 0
stop_
save_
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