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 |
|
|
386547 |
1lsi   |
4159 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lsi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 29.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 0.518
_Stereo_assign_list.Total_e_high_states 8.501
_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 3 yes 100.0 99.2 2.476 2.495 0.019 8 0 no 0.354 0 0
1 4 TYR QB 23 yes 91.3 98.7 0.305 0.310 0.004 1 0 no 0.266 0 0
1 5 LEU QB 6 no 60.9 42.6 0.057 0.133 0.076 7 2 no 0.603 0 6
1 5 LEU QD 9 no 87.0 77.0 0.034 0.044 0.010 5 2 no 0.366 0 0
1 13 CYS QB 17 yes 95.7 99.3 0.316 0.318 0.002 3 0 no 0.113 0 0
1 14 PRO QD 22 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.161 0 0
1 21 TYR QD 24 no 100.0 100.0 0.041 0.041 0.000 1 1 no 0.359 0 0
1 22 VAL QG 1 no 100.0 96.0 2.044 2.128 0.084 15 1 no 0.359 0 0
1 29 TRP QB 8 no 100.0 99.9 0.087 0.087 0.000 6 0 no 0.011 0 0
1 30 CYS QB 21 no 73.9 78.1 0.030 0.038 0.008 1 0 no 0.258 0 0
1 36 VAL QG 2 no 100.0 93.8 1.714 1.826 0.113 14 0 no 0.360 0 0
1 37 LEU QB 5 no 100.0 96.4 0.022 0.023 0.001 8 2 no 0.083 0 0
1 37 LEU QD 4 yes 78.3 54.3 0.142 0.262 0.120 8 2 no 0.537 0 1
1 40 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 CYS QB 12 no 78.3 28.3 0.017 0.060 0.043 4 0 no 0.361 0 0
1 45 CYS QB 11 yes 100.0 93.9 0.123 0.131 0.008 4 0 no 0.154 0 0
1 46 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 VAL QG 16 no 56.5 28.7 0.002 0.008 0.006 3 0 no 0.095 0 0
1 49 ASN QB 7 no 100.0 89.0 0.005 0.005 0.001 6 0 no 0.166 0 0
1 60 ASP QB 15 no 91.3 63.7 0.021 0.034 0.012 3 0 no 0.340 0 0
1 61 LYS QB 14 yes 100.0 99.9 0.276 0.277 0.000 3 0 no 0.048 0 0
1 61 LYS QG 18 no 87.0 74.5 0.005 0.006 0.002 1 0 no 0.354 0 0
1 63 ASN QB 10 yes 100.0 99.2 0.251 0.253 0.002 4 0 no 0.114 0 0
1 65 TYR QB 13 no 73.9 66.9 0.012 0.018 0.006 3 0 no 0.358 0 0
stop_
save_
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