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 |
|
|
528336 |
2l8b   |
16971 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 20
_Stereo_assign_list.Total_e_low_states 0.797
_Stereo_assign_list.Total_e_high_states 70.782
_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 10 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 VAL QG 21 no 75.0 66.0 0.066 0.101 0.034 10 5 no 0.209 0 0
1 15 LEU QD 17 no 70.0 97.3 0.404 0.415 0.011 12 6 no 0.150 0 0
1 25 VAL QG 18 no 80.0 96.5 0.405 0.420 0.015 12 8 no 0.217 0 0
1 27 VAL QG 22 no 80.0 99.3 1.315 1.324 0.010 8 6 no 0.217 0 0
1 33 VAL QG 16 no 80.0 99.2 0.822 0.829 0.006 12 6 no 0.207 0 0
1 43 VAL QG 3 no 100.0 94.8 0.679 0.716 0.037 30 16 no 0.233 0 0
1 45 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QD 2 no 100.0 99.2 14.543 14.659 0.116 39 14 no 0.320 0 0
1 53 LEU QD 13 no 95.0 97.5 1.198 1.229 0.031 13 4 no 0.323 0 0
1 56 VAL QG 5 no 5.0 30.7 0.004 0.013 0.009 22 4 no 0.149 0 0
1 69 VAL QG 20 no 100.0 98.8 3.299 3.340 0.040 10 0 no 0.302 0 0
1 72 LEU QD 24 no 50.0 96.2 0.141 0.147 0.006 7 4 no 0.171 0 0
1 73 VAL QG 9 no 90.0 98.5 1.796 1.824 0.028 17 4 no 0.219 0 0
1 83 VAL QG 7 no 95.0 98.6 1.578 1.600 0.023 19 4 no 0.262 0 0
1 102 LEU QD 11 no 100.0 98.3 0.645 0.656 0.011 13 0 no 0.239 0 0
1 106 LEU QD 29 no 100.0 98.4 1.789 1.817 0.029 3 0 no 0.300 0 0
1 113 LEU QD 27 no 100.0 99.4 6.983 7.026 0.044 4 1 no 0.287 0 0
1 114 LEU QD 30 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.233 0 0
1 125 VAL QG 14 no 95.0 99.4 2.663 2.678 0.016 13 8 no 0.195 0 0
1 127 VAL QG 6 no 100.0 99.6 7.666 7.696 0.030 21 8 no 0.237 0 0
1 133 LEU QD 25 no 50.0 98.9 0.133 0.135 0.001 4 0 no 0.155 0 0
1 135 LEU QD 12 no 100.0 99.8 1.999 2.002 0.003 13 2 no 0.182 0 0
1 139 LEU QD 15 no 100.0 99.2 5.394 5.440 0.046 12 4 no 0.269 0 0
1 141 LEU QD 23 no 100.0 99.0 0.848 0.857 0.009 7 1 no 0.196 0 0
1 142 LEU QD 19 no 65.0 97.3 0.712 0.732 0.020 12 10 no 0.219 0 0
1 150 VAL QG 8 no 35.0 93.4 0.904 0.968 0.064 18 6 no 0.326 0 0
1 152 VAL QG 4 no 100.0 96.7 2.506 2.593 0.087 23 14 no 0.329 0 0
1 153 LEU QD 1 no 80.0 98.4 3.203 3.257 0.054 41 17 no 0.320 0 0
1 167 LEU QD 10 no 100.0 99.8 8.287 8.300 0.013 13 0 no 0.156 0 0
1 175 VAL QG 28 no 45.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
stop_
save_
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