NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388392 |
1mzk   |
5564 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mzk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 30
_Stereo_assign_list.Total_e_low_states 0.546
_Stereo_assign_list.Total_e_high_states 114.652
_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 4 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 2 no 100.0 99.8 7.396 7.410 0.014 29 11 no 0.133 0 0
1 10 LEU QD 18 no 86.7 96.2 1.068 1.111 0.043 15 7 no 0.340 0 0
1 12 VAL QG 16 no 100.0 99.9 9.137 9.150 0.013 16 4 no 0.180 0 0
1 20 LEU QD 11 no 96.7 97.9 0.843 0.861 0.018 19 3 no 0.146 0 0
1 24 VAL QG 3 no 100.0 99.9 20.317 20.328 0.010 28 8 no 0.159 0 0
1 32 LEU QD 5 no 100.0 99.9 13.222 13.240 0.018 22 3 no 0.216 0 0
1 34 VAL QG 6 no 100.0 99.8 4.085 4.095 0.010 22 8 no 0.168 0 0
1 36 LEU QD 8 no 100.0 99.7 3.412 3.422 0.010 20 6 no 0.218 0 0
1 39 VAL QG 23 no 100.0 99.7 0.839 0.841 0.002 4 0 no 0.120 0 0
1 44 LEU QD 1 no 100.0 97.7 2.549 2.609 0.060 36 13 no 0.297 0 0
1 46 LEU QD 14 no 100.0 99.1 4.886 4.931 0.045 18 4 no 0.228 0 0
1 51 VAL QG 10 no 100.0 97.5 1.003 1.029 0.026 19 1 no 0.482 0 0
1 69 LEU QD 13 no 100.0 99.3 5.779 5.822 0.043 18 4 no 0.297 0 0
1 70 VAL QG 4 no 100.0 99.6 6.188 6.212 0.024 22 0 no 0.349 0 0
1 75 LEU QD 22 no 96.7 93.7 0.424 0.452 0.028 4 0 no 0.326 0 0
1 79 LEU QD 12 no 100.0 99.6 9.146 9.179 0.033 18 0 no 0.222 0 0
1 80 VAL QG 7 no 100.0 99.9 1.607 1.609 0.002 20 2 no 0.111 0 0
1 90 LEU QD 21 no 100.0 99.6 3.821 3.834 0.014 4 0 no 0.216 0 0
1 93 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 96 GLY QA 24 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.293 0 0
1 99 VAL QG 19 no 100.0 96.1 1.730 1.800 0.070 12 0 no 0.322 0 0
1 101 LEU QD 17 no 100.0 99.8 7.566 7.584 0.018 15 2 no 0.208 0 0
1 109 LEU QD 9 no 100.0 99.9 4.021 4.026 0.005 19 1 no 0.183 0 0
1 115 VAL QG 20 no 96.7 97.2 0.895 0.920 0.026 8 2 no 0.324 0 0
1 117 VAL QG 15 no 100.0 99.7 4.170 4.183 0.013 18 5 no 0.219 0 0
stop_
save_
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