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 |
|
|
373996 |
1e5b   |
4623 | cing | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e5b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 7.7
_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 0.033
_Stereo_assign_list.Total_e_high_states 104.213
_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 18 no 100.0 97.9 0.337 0.344 0.007 6 1 no 0.071 0 0
1 9 ARG QB 24 no 100.0 100.0 0.682 0.682 0.000 3 0 no 0.000 0 0
1 11 GLU QB 14 no 100.0 99.3 0.549 0.553 0.004 7 0 no 0.041 0 0
1 16 GLY QA 7 yes 100.0 100.0 2.155 2.155 0.000 10 0 no 0.015 0 0
1 19 VAL QG 3 no 100.0 99.9 19.404 19.415 0.011 23 6 no 0.064 0 0
1 21 TYR QB 21 no 100.0 100.0 0.251 0.251 0.000 4 0 no 0.000 0 0
1 23 VAL QG 2 no 100.0 100.0 23.064 23.064 0.000 32 3 no 0.006 0 0
1 29 TRP QB 12 no 100.0 99.9 3.780 3.785 0.005 8 2 no 0.071 0 0
1 33 LEU QB 23 no 100.0 9.2 0.000 0.000 0.000 3 0 no 0.014 0 0
1 35 LEU QB 25 no 100.0 100.0 3.224 3.224 0.000 2 0 no 0.000 0 0
1 35 LEU QD 26 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 36 ASN QB 16 no 100.0 100.0 1.895 1.895 0.000 7 1 no 0.000 0 0
1 39 GLN QB 13 no 100.0 100.0 1.476 1.476 0.000 7 0 no 0.000 0 0
1 45 TRP QB 10 no 100.0 100.0 2.177 2.177 0.000 8 0 no 0.000 0 0
1 48 ASN QB 19 no 100.0 100.0 1.302 1.302 0.000 5 0 no 0.005 0 0
1 56 ARG QB 22 no 100.0 100.0 0.481 0.481 0.000 4 1 no 0.000 0 0
1 58 VAL QG 1 no 100.0 100.0 28.986 28.986 0.000 34 2 no 0.008 0 0
1 60 PRO QB 17 no 100.0 100.0 0.674 0.674 0.000 6 0 no 0.000 0 0
1 60 PRO QG 20 no 100.0 100.0 0.073 0.073 0.000 4 0 no 0.005 0 0
1 65 ASN QB 11 no 100.0 100.0 0.726 0.726 0.000 8 1 no 0.003 0 0
1 67 PHE QB 8 no 100.0 100.0 1.387 1.387 0.000 9 2 no 0.009 0 0
1 68 GLY QA 6 yes 100.0 100.0 1.580 1.580 0.000 10 0 no 0.011 0 0
1 71 VAL QG 4 no 100.0 99.9 5.597 5.601 0.004 17 6 no 0.044 0 0
1 74 ASN QB 15 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 80 PRO QD 9 no 100.0 100.0 3.933 3.933 0.001 8 0 no 0.024 0 0
1 84 CYS QB 5 no 100.0 99.9 0.447 0.448 0.001 13 2 no 0.024 0 0
stop_
save_
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