NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449217 |
2oq9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2oq9
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 1
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.612
_Stereo_assign_list.Total_e_high_states 30.423
_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 QD 23 no 100.0 100.0 0.308 0.308 0.000 1 0 no 0.013 0 0
1 3 MET QB 22 no 90.0 93.9 0.438 0.467 0.028 1 0 no 0.373 0 0
1 4 GLN QB 17 no 90.0 15.1 0.004 0.024 0.020 2 0 no 0.267 0 0
1 4 GLN QE 21 no 100.0 100.0 0.770 0.770 0.000 1 0 no 0.002 0 0
1 6 PRO QD 16 no 90.0 86.5 0.041 0.047 0.006 2 0 no 0.110 0 0
1 7 VAL QG 6 no 100.0 92.7 1.751 1.888 0.137 9 0 no 0.371 0 0
1 8 GLN QB 12 no 80.0 87.6 0.250 0.285 0.035 4 0 no 0.170 0 0
1 8 GLN QE 20 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 PRO QD 8 no 100.0 99.3 2.613 2.631 0.019 7 0 no 0.104 0 0
1 13 CYS QB 3 no 100.0 97.5 5.104 5.234 0.129 10 0 no 0.374 0 0
1 14 MET QB 9 no 100.0 92.9 0.427 0.460 0.033 6 0 no 0.161 0 0
1 16 SER QB 15 no 20.0 5.8 0.000 0.003 0.003 2 0 no 0.092 0 0
1 17 CYS QB 4 no 100.0 98.7 2.409 2.440 0.031 10 4 no 0.128 0 0
1 19 PRO QB 19 no 100.0 92.7 0.147 0.158 0.012 1 0 no 0.119 0 0
1 19 PRO QD 14 no 100.0 94.1 1.185 1.259 0.074 3 0 no 0.262 0 0
1 19 PRO QG 13 no 100.0 98.6 3.645 3.696 0.051 4 2 no 0.193 0 0
1 20 GLN QB 7 no 100.0 92.6 1.160 1.252 0.092 8 2 no 0.218 0 0
1 20 GLN QE 5 no 100.0 67.4 0.082 0.122 0.040 10 6 no 0.192 0 0
1 20 GLN QG 10 no 100.0 52.8 0.338 0.640 0.302 6 2 no 0.302 0 0
1 21 CYS QB 1 no 100.0 99.4 4.507 4.535 0.028 16 4 no 0.119 0 0
1 22 CYS QB 2 no 100.0 87.1 3.383 3.882 0.499 10 0 yes 0.650 0 10
1 23 GLY QA 11 no 100.0 69.8 0.167 0.239 0.072 4 0 no 0.279 0 0
1 24 ARG QB 18 no 60.0 98.9 0.081 0.082 0.001 1 0 no 0.069 0 0
stop_
save_
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