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 |
|
|
386069 |
1ld6   |
5375 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ld6
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 10
_Stereo_assign_list.Total_e_low_states 0.294
_Stereo_assign_list.Total_e_high_states 26.078
_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 PRO QB 3 no 100.0 100.0 1.506 1.506 0.000 28 4 no 0.012 0 0
1 2 PRO QD 16 no 100.0 100.0 0.318 0.318 0.000 16 12 no 0.000 0 0
1 2 PRO QG 21 no 100.0 99.9 3.875 3.878 0.003 10 8 no 0.059 0 0
1 4 PHE QB 14 no 100.0 99.3 1.112 1.119 0.008 18 0 no 0.082 0 0
1 6 LEU QD 13 no 100.0 100.0 0.232 0.232 0.000 18 0 no 0.000 0 0
1 9 PRO QB 12 no 70.0 99.9 0.310 0.310 0.000 18 0 no 0.028 0 0
1 20 ARG QB 5 no 100.0 99.8 2.853 2.858 0.006 24 0 no 0.089 0 0
1 22 PHE QB 10 no 100.0 96.7 0.900 0.931 0.031 20 0 no 0.161 0 0
1 23 TYR QB 2 no 100.0 99.9 4.391 4.396 0.006 30 0 no 0.089 0 0
1 24 ASN QB 8 no 100.0 99.3 1.179 1.187 0.008 22 4 no 0.087 0 0
1 24 ASN QD 20 no 100.0 98.0 0.393 0.401 0.008 10 4 no 0.087 0 0
1 28 GLY QA 17 no 80.0 17.4 0.015 0.088 0.073 14 0 no 0.189 0 0
1 29 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 30 CYS QB 15 no 100.0 98.6 1.164 1.181 0.017 16 4 no 0.122 0 0
1 33 PHE QB 4 no 100.0 100.0 0.802 0.802 0.000 24 0 no 0.036 0 0
1 36 GLY QA 18 no 30.0 62.6 0.203 0.324 0.121 12 0 no 0.340 0 0
1 43 ASN QB 7 no 100.0 99.6 0.039 0.039 0.000 22 0 no 0.020 0 0
1 45 PHE QB 6 no 100.0 99.8 1.441 1.443 0.002 22 0 no 0.045 0 0
1 47 SER QB 11 no 100.0 99.5 2.221 2.233 0.012 18 0 no 0.084 0 0
1 51 CYS QB 19 no 100.0 100.0 2.450 2.450 0.000 12 2 no 0.000 0 0
1 52 LEU QD 1 no 60.0 100.0 0.382 0.382 0.000 38 2 no 0.000 0 0
stop_
save_
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