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 |
|
|
374090 |
1e8p   |
3322 | cing | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e8p
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 0.658
_Stereo_assign_list.Total_e_high_states 34.716
_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 3 CYS QB 15 no 100.0 99.2 2.420 2.440 0.020 12 0 no 0.132 0 0
1 4 TRP QB 10 no 100.0 97.0 2.351 2.425 0.074 14 0 no 0.187 0 0
1 6 GLN QB 21 no 100.0 92.3 0.690 0.748 0.057 7 0 no 0.238 0 0
1 8 GLN QB 14 no 100.0 77.1 0.004 0.005 0.001 12 0 no 0.034 0 0
1 10 TYR QB 7 no 100.0 97.4 0.382 0.392 0.010 16 0 no 0.088 0 0
1 11 ASN QB 22 no 100.0 99.9 0.517 0.518 0.000 6 0 no 0.020 0 0
1 12 CYS QB 13 no 100.0 99.4 0.126 0.126 0.001 12 0 no 0.028 0 0
1 13 CYS QB 6 no 100.0 86.6 0.701 0.810 0.108 16 0 no 0.328 0 0
1 15 ASN QB 20 no 100.0 100.0 0.011 0.011 0.000 10 0 no 0.000 0 0
1 21 VAL QG 2 no 100.0 99.3 7.048 7.101 0.053 38 4 no 0.127 0 0
1 22 GLU QB 11 no 100.0 99.7 1.322 1.326 0.004 14 4 no 0.061 0 0
1 23 TYR QB 8 no 100.0 99.8 0.010 0.010 0.000 15 0 no 0.004 0 0
1 25 ASP QB 19 no 100.0 96.7 0.016 0.017 0.001 10 0 no 0.024 0 0
1 27 SER QB 12 no 100.0 98.9 0.401 0.406 0.004 13 0 no 0.059 0 0
1 29 GLN QB 3 no 100.0 97.0 0.185 0.191 0.006 26 4 no 0.051 0 0
1 30 TRP QB 4 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 32 VAL QG 1 no 100.0 99.8 15.387 15.421 0.034 43 4 no 0.116 0 0
1 36 GLN QB 23 no 100.0 99.0 0.604 0.610 0.006 5 0 no 0.069 0 0
1 37 TRP QB 5 no 100.0 62.6 0.337 0.538 0.201 18 0 no 0.406 0 0
1 38 CYS QB 18 no 100.0 99.4 0.726 0.731 0.004 10 0 no 0.066 0 0
1 41 ASP QB 9 no 100.0 100.0 0.536 0.536 0.000 14 0 no 0.000 0 0
1 42 TYR QB 17 no 100.0 76.2 0.229 0.300 0.071 10 0 no 0.248 0 0
1 44 TYR QB 16 no 100.0 96.8 0.053 0.055 0.002 10 0 no 0.030 0 0
stop_
save_
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