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 |
|
|
392791 |
1q59   |
5897 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q59
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 1.155
_Stereo_assign_list.Total_e_high_states 89.278
_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 9 LEU QD 16 no 100.0 100.0 5.688 5.688 0.000 6 0 no 0.000 0 0
1 10 LEU QD 17 no 100.0 100.0 0.572 0.572 0.000 5 0 no 0.000 0 0
1 12 LEU QD 4 no 100.0 99.4 8.057 8.106 0.049 25 0 no 0.207 0 0
1 19 VAL QG 6 no 100.0 99.5 7.416 7.450 0.034 17 0 no 0.133 0 0
1 28 VAL QG 10 no 100.0 98.9 4.387 4.434 0.047 12 0 no 0.216 0 0
1 29 LEU QD 15 no 100.0 99.8 1.635 1.638 0.003 8 0 no 0.052 0 0
1 31 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 14 no 100.0 99.7 5.314 5.330 0.016 11 0 no 0.125 0 0
1 54 LEU QD 12 no 100.0 98.0 4.023 4.107 0.084 12 1 no 0.274 0 0
1 79 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 81 LEU QD 11 no 100.0 94.8 3.187 3.361 0.174 12 1 no 0.225 0 0
1 86 VAL QG 5 no 100.0 99.9 2.722 2.724 0.002 21 0 no 0.044 0 0
1 88 LEU QD 9 no 100.0 98.5 4.569 4.639 0.069 12 0 no 0.247 0 0
1 98 LEU QD 3 no 100.0 99.9 1.127 1.128 0.001 27 3 no 0.029 0 0
1 102 LEU QD 8 no 100.0 99.6 11.734 11.786 0.052 15 0 no 0.221 0 0
1 125 VAL QG 7 no 100.0 97.4 2.061 2.117 0.055 15 0 no 0.235 0 0
1 130 VAL QG 13 no 100.0 100.0 1.670 1.670 0.000 11 0 no 0.017 0 0
1 140 LEU QD 1 no 100.0 97.9 11.159 11.404 0.244 31 0 no 0.284 0 0
1 153 LEU QD 2 no 100.0 97.5 12.799 13.124 0.325 31 4 no 0.318 0 0
stop_
save_
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