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 |
|
|
630868 |
6e8w   |
30503 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e8w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 4.204
_Stereo_assign_list.Total_e_high_states 232.367
_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 LEU QD 36 no 13.3 99.9 0.080 0.080 0.000 1 0 no 0.038 0 0
1 4 LEU QD 35 no 73.3 98.8 1.730 1.751 0.021 1 0 no 0.521 0 1
1 20 LEU QD 34 no 73.3 99.2 2.385 2.405 0.019 1 0 no 0.390 0 0
1 30 VAL QG 9 no 100.0 99.7 9.642 9.669 0.027 6 1 no 0.363 0 0
1 33 LEU QD 3 no 100.0 97.6 13.801 14.139 0.338 7 1 no 0.745 0 5
1 36 LEU QD 15 no 100.0 99.3 21.056 21.211 0.154 5 0 no 0.433 0 0
1 39 VAL QG 18 no 93.3 96.9 6.495 6.703 0.208 4 0 no 0.821 0 3
1 42 VAL QG 27 no 60.0 28.7 0.025 0.088 0.062 2 0 no 0.717 0 1
1 43 LEU QD 14 no 100.0 98.9 5.472 5.534 0.062 5 0 no 0.365 0 0
1 45 LEU QB 26 no 100.0 0.0 0.000 0.093 0.093 2 0 no 0.848 0 2
1 45 LEU QD 21 no 93.3 99.5 3.187 3.204 0.017 3 1 no 0.326 0 0
1 46 VAL QG 6 no 93.3 97.1 11.404 11.739 0.335 6 0 yes 1.068 1 2
1 49 VAL QG 39 no 60.0 99.2 0.770 0.776 0.006 1 1 no 0.265 0 0
2 2 LEU QD 33 no 20.0 99.9 0.104 0.104 0.000 1 0 no 0.034 0 0
2 4 LEU QD 32 no 80.0 100.0 2.423 2.423 0.001 1 0 no 0.058 0 0
2 20 LEU QD 31 no 80.0 99.8 2.052 2.055 0.003 1 0 no 0.169 0 0
2 30 VAL QG 8 no 100.0 99.7 8.949 8.972 0.023 6 1 no 0.254 0 0
2 33 LEU QD 2 no 100.0 97.2 12.032 12.379 0.347 7 1 no 0.577 0 5
2 36 LEU QD 13 no 100.0 98.8 22.768 23.037 0.268 5 0 no 0.577 0 3
2 39 VAL QG 17 no 93.3 96.4 6.008 6.235 0.227 4 0 no 0.805 0 4
2 42 VAL QG 25 no 60.0 43.6 0.066 0.152 0.086 2 0 no 0.683 0 4
2 43 LEU QD 12 no 100.0 99.2 6.460 6.516 0.055 5 0 no 0.344 0 0
2 45 LEU QB 24 no 100.0 0.0 0.000 0.080 0.080 2 0 no 0.763 0 2
2 45 LEU QD 20 no 100.0 99.7 3.300 3.311 0.011 3 1 no 0.216 0 0
2 46 VAL QG 5 no 100.0 96.9 11.222 11.580 0.357 6 0 yes 1.084 1 3
2 49 VAL QG 38 no 60.0 98.5 0.532 0.540 0.008 1 1 no 0.216 0 0
3 2 LEU QD 30 no 13.3 100.0 0.053 0.053 0.000 1 0 no 0.000 0 0
3 4 LEU QD 29 no 93.3 98.1 2.024 2.064 0.040 1 0 no 0.764 0 1
3 20 LEU QD 28 no 80.0 99.5 1.613 1.621 0.008 1 0 no 0.232 0 0
3 30 VAL QG 7 no 100.0 99.5 11.961 12.017 0.056 6 1 no 0.445 0 0
3 33 LEU QD 1 no 100.0 98.2 13.791 14.043 0.252 7 1 no 0.524 0 3
3 36 LEU QD 11 no 100.0 99.2 19.066 19.229 0.163 5 0 no 0.639 0 1
3 39 VAL QG 16 no 93.3 94.9 6.275 6.616 0.341 4 0 no 0.983 0 6
3 42 VAL QG 23 no 46.7 14.7 0.014 0.095 0.081 2 0 no 0.743 0 2
3 43 LEU QD 10 no 100.0 98.8 5.673 5.741 0.068 5 0 no 0.363 0 0
3 45 LEU QB 22 no 100.0 0.0 0.000 0.123 0.123 2 0 no 0.800 0 3
3 45 LEU QD 19 no 100.0 99.9 3.570 3.575 0.005 3 1 no 0.123 0 0
3 46 VAL QG 4 no 100.0 97.8 11.688 11.946 0.257 6 0 no 0.458 0 0
3 49 VAL QG 37 no 53.3 99.7 0.468 0.469 0.001 1 1 no 0.104 0 0
stop_
save_
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