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 |
|
|
578262 |
2m9q   |
19306 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.845
_Stereo_assign_list.Total_e_high_states 31.989
_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 6 LEU QD 6 no 100.0 94.6 6.280 6.642 0.362 6 4 yes 1.215 1 3
1 8 LEU QD 18 no 20.0 99.1 0.049 0.049 0.000 2 0 no 0.066 0 0
1 29 LEU QD 17 no 70.0 98.7 1.124 1.139 0.015 2 0 no 0.271 0 0
1 88 GLN QE 10 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.227 0 0
1 113 VAL QG 7 no 100.0 97.1 2.347 2.416 0.069 5 0 no 0.443 0 0
1 118 VAL QG 5 no 100.0 95.0 0.470 0.494 0.025 6 0 no 0.261 0 0
1 119 LEU QD 2 no 100.0 98.2 6.924 7.052 0.128 9 4 no 0.542 0 1
1 120 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 VAL QG 16 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.157 0 0
1 137 LEU QD 4 no 90.0 90.2 0.400 0.444 0.044 7 0 no 0.285 0 0
1 158 VAL QG 21 no 50.0 94.7 0.048 0.050 0.003 1 1 no 0.153 0 0
1 159 LEU QD 8 no 100.0 100.0 3.871 3.873 0.001 4 0 no 0.076 0 0
1 161 LEU QD 1 no 100.0 99.6 1.978 1.986 0.008 10 0 no 0.218 0 0
1 170 VAL QG 15 no 90.0 23.8 0.024 0.101 0.077 2 0 no 0.894 0 1
1 176 LEU QD 14 no 100.0 97.7 1.389 1.422 0.033 2 0 no 0.277 0 0
1 187 VAL QG 11 no 60.0 91.9 0.389 0.424 0.035 4 2 no 0.511 0 1
1 189 LEU QD 19 no 40.0 98.0 0.702 0.716 0.014 1 0 no 0.241 0 0
1 210 LEU QD 13 no 80.0 100.0 1.074 1.075 0.001 2 0 no 0.073 0 0
1 215 VAL QG 3 no 100.0 99.6 3.468 3.480 0.013 8 0 no 0.313 0 0
1 216 VAL QG 12 no 60.0 99.9 0.437 0.438 0.001 2 0 no 0.050 0 0
1 223 VAL QG 20 no 70.0 100.0 0.171 0.171 0.000 1 1 no 0.000 0 0
stop_
save_
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