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 |
|
|
595908 |
2n6e   |
25761 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 45.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 46.027
_Stereo_assign_list.Total_e_high_states 148.565
_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 LEU QD 19 no 100.0 79.3 0.773 0.975 0.202 7 2 no 0.965 0 5
1 4 LEU QD 18 no 55.0 40.3 1.463 3.628 2.165 8 1 yes 1.675 18 31
1 10 VAL QG 5 no 100.0 100.0 6.132 6.135 0.002 20 3 no 0.108 0 0
1 13 LEU QD 8 yes 95.0 97.3 9.675 9.944 0.269 18 6 yes 1.351 2 3
1 19 LEU QD 16 no 40.0 27.1 0.747 2.762 2.015 11 2 yes 1.620 18 36
1 20 GLY QA 23 no 100.0 99.6 0.155 0.155 0.001 2 0 no 0.056 0 0
1 26 VAL QG 17 yes 85.0 82.6 3.078 3.727 0.649 9 0 yes 1.499 6 11
1 30 GLY QA 15 yes 95.0 99.6 0.535 0.538 0.002 11 0 no 0.145 0 0
1 35 GLY QA 14 no 100.0 94.2 0.787 0.835 0.048 13 2 no 0.542 0 3
1 37 VAL QG 2 no 60.0 22.8 2.624 11.531 8.906 22 2 yes 2.420 52 95
1 38 LEU QD 3 no 70.0 45.3 7.788 17.191 9.403 21 3 yes 3.008 45 63
1 39 VAL QG 4 yes 100.0 100.0 9.828 9.832 0.004 21 6 no 0.092 0 0
1 42 VAL QG 13 no 65.0 80.9 10.005 12.363 2.358 13 2 yes 2.755 54 76
1 47 GLY QA 24 no 100.0 70.5 3.466 4.913 1.447 2 1 no 0.052 0 0
1 51 LEU QD 7 no 100.0 84.9 5.362 6.316 0.953 18 6 no 0.327 0 0
1 58 GLY QA 20 no 100.0 97.8 0.175 0.178 0.004 5 0 no 0.083 0 0
1 60 GLY QA 22 no 100.0 97.8 0.252 0.258 0.006 4 0 no 0.103 0 0
1 66 GLN QE 11 yes 100.0 49.9 1.126 2.257 1.132 16 9 no 0.150 0 0
1 68 VAL QG 6 no 55.0 18.5 2.103 11.364 9.261 19 7 yes 2.584 66 109
1 76 LEU QD 9 no 95.0 95.0 4.977 5.241 0.265 16 2 yes 1.836 1 4
1 92 VAL QG 12 yes 100.0 99.8 6.219 6.234 0.015 14 2 no 0.119 0 0
1 93 VAL QG 21 no 100.0 99.9 1.159 1.160 0.001 5 2 no 0.108 0 0
1 104 LEU QD 1 no 90.0 86.7 11.974 13.815 1.841 30 13 yes 2.175 13 27
1 108 VAL QG 10 no 70.0 70.5 12.136 17.214 5.078 16 5 yes 2.533 32 52
stop_
save_
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