NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428860 |
2imu   |
15108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2imu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 13
_Stereo_assign_list.Total_e_low_states 0.212
_Stereo_assign_list.Total_e_high_states 5.807
_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 PHE QB 3 no 100.0 98.9 0.568 0.575 0.007 10 0 no 0.126 0 0
1 6 ILE QG 22 no 100.0 100.0 0.041 0.041 0.000 4 0 no 0.000 0 0
1 7 ILE QG 15 no 84.6 100.0 0.046 0.046 0.000 5 0 no 0.000 0 0
1 10 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 13 no 61.5 99.3 0.271 0.273 0.002 6 0 no 0.094 0 0
1 15 VAL QG 8 no 100.0 68.3 0.000 0.001 0.000 7 0 no 0.066 0 0
1 16 PRO QB 25 no 76.9 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 16 PRO QD 6 no 100.0 97.4 0.226 0.232 0.006 8 0 no 0.135 0 0
1 16 PRO QG 24 no 100.0 100.0 0.073 0.073 0.000 2 0 no 0.000 0 0
1 17 VAL QG 14 no 100.0 0.0 0.000 0.035 0.035 5 0 no 0.244 0 0
1 18 VAL QG 1 no 38.5 83.5 0.130 0.156 0.026 14 2 no 0.407 0 0
1 19 SER QB 7 no 100.0 99.6 1.019 1.023 0.004 7 0 no 0.071 0 0
1 21 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PHE QB 2 no 100.0 98.8 1.440 1.457 0.017 13 5 no 0.179 0 0
1 23 PRO QD 12 no 92.3 0.0 0.000 0.033 0.033 6 0 no 0.205 0 0
1 24 PRO QD 16 no 84.6 70.3 0.037 0.053 0.016 5 3 no 0.179 0 0
1 28 LEU QD 26 no 23.1 88.4 0.058 0.066 0.008 1 0 no 0.305 0 0
1 32 ILE QG 20 no 100.0 100.0 0.526 0.526 0.000 4 0 no 0.000 0 0
1 33 GLY QA 19 no 53.8 11.5 0.000 0.003 0.002 4 0 no 0.093 0 0
1 35 GLY QA 5 no 100.0 99.7 1.102 1.105 0.004 8 0 no 0.087 0 0
1 36 VAL QG 11 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.219 0 0
1 37 ASP QB 4 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 39 LEU QD 18 no 46.2 36.2 0.014 0.040 0.026 4 0 no 0.555 0 1
1 40 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 41 GLY QA 10 no 92.3 0.0 0.000 0.005 0.005 6 0 no 0.115 0 0
1 42 ASP QB 9 no 30.8 88.5 0.037 0.042 0.005 6 0 no 0.132 0 0
stop_
save_
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