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_dress | stage | program | type | subtype | subsubtype |
|
|
373856 |
1e3y   |
4333 | cing | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e3y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 0.826
_Stereo_assign_list.Total_e_high_states 97.343
_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 14 no 100.0 14.6 0.004 0.028 0.024 11 0 no 0.124 0 0
1 15 VAL QG 16 no 100.0 97.5 2.595 2.660 0.065 7 0 no 0.247 0 0
1 20 VAL QG 15 no 100.0 99.2 4.374 4.409 0.035 11 1 no 0.170 0 0
1 21 GLY QA 23 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.168 0 0
1 27 LEU QD 8 no 100.0 100.0 4.606 4.606 0.000 18 4 no 0.015 0 0
1 31 LEU QD 1 no 100.0 99.8 4.797 4.805 0.008 33 14 no 0.077 0 0
1 33 VAL QG 5 no 100.0 99.7 16.927 16.971 0.043 21 2 no 0.145 0 0
1 49 LEU QD 9 no 100.0 98.6 2.660 2.697 0.037 17 1 no 0.170 0 0
1 53 VAL QG 13 no 100.0 99.2 0.412 0.416 0.003 11 0 no 0.057 0 0
1 57 LEU QD 3 no 100.0 99.6 10.602 10.647 0.044 22 2 no 0.137 0 0
1 67 ASN QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 6 no 100.0 100.0 14.566 14.568 0.002 20 0 no 0.032 0 0
1 73 LEU QD 2 no 100.0 68.1 0.019 0.028 0.009 23 6 no 0.138 0 0
1 74 VAL QG 7 no 100.0 99.3 7.794 7.846 0.053 20 3 no 0.153 0 0
1 77 LEU QD 4 no 100.0 96.3 2.000 2.077 0.077 21 0 no 0.265 0 0
1 83 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 20 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.135 0 0
1 85 VAL QG 10 no 100.0 84.5 1.272 1.505 0.233 16 0 no 0.373 0 0
1 88 LEU QD 11 no 100.0 86.4 0.092 0.106 0.014 14 0 no 0.251 0 0
1 89 VAL QG 18 no 100.0 96.9 2.485 2.565 0.080 4 0 no 0.283 0 0
1 90 GLN QG 19 no 100.0 100.0 0.024 0.024 0.000 3 3 no 0.153 0 0
1 92 VAL QG 12 no 100.0 99.8 21.288 21.325 0.037 12 0 no 0.161 0 0
1 98 LEU QD 17 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.052 0 0
stop_
save_
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