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 |
|
|
581607 |
2mnx   |
19912 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mnx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 40.0
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 54.3
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 1140.707
_Stereo_assign_list.Total_e_high_states 1305.699
_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 1 DC Q2' 11 no 100.0 36.6 4.129 11.268 7.139 6 1 yes 2.064 18 36
1 1 DC Q4 35 no 100.0 99.7 2.943 2.951 0.008 1 0 no 0.115 0 0
1 2 DG Q2' 17 no 100.0 22.2 3.380 15.225 11.845 3 1 yes 2.677 18 23
1 2 DG Q2 34 no 100.0 99.9 3.119 3.122 0.004 1 0 no 0.078 0 0
1 3 DG Q2' 14 yes 100.0 39.5 1.848 4.678 2.830 5 0 yes 1.567 9 13
1 3 DG Q2 33 no 100.0 99.8 3.177 3.182 0.005 1 0 no 0.088 0 0
1 4 DA Q2' 10 yes 100.0 24.1 1.069 4.442 3.373 6 0 yes 1.265 9 36
1 4 DA Q6 32 yes 100.0 99.9 2.810 2.813 0.003 1 0 no 0.060 0 0
1 5 DC Q2' 1 no 100.0 31.3 4.568 14.581 10.013 10 0 yes 2.088 27 63
1 5 DC Q4 31 no 100.0 99.8 3.140 3.147 0.007 1 0 no 0.097 0 0
1 7 DA Q2' 16 yes 88.9 13.7 0.345 2.525 2.180 3 0 yes 1.204 8 18
1 7 DA Q6 30 yes 100.0 99.9 2.602 2.604 0.002 1 0 no 0.062 0 0
1 8 DG Q2' 9 no 100.0 49.3 7.585 15.398 7.813 6 0 yes 2.345 18 35
1 8 DG Q2 29 no 100.0 99.8 3.177 3.183 0.006 1 0 no 0.094 0 0
1 9 DA Q2' 19 yes 100.0 29.6 1.005 3.397 2.392 2 0 yes 1.534 9 9
1 9 DA Q6 28 yes 100.0 99.9 2.721 2.723 0.002 1 0 no 0.052 0 0
1 10 DA Q2' 15 yes 100.0 74.0 5.981 8.087 2.106 4 1 yes 1.006 9 27
1 10 DA Q6 27 yes 100.0 99.9 2.797 2.799 0.002 1 0 no 0.068 0 0
1 11 DG Q2' 7 no 100.0 41.3 7.563 18.320 10.758 8 1 yes 1.617 18 45
1 11 DG Q2 26 no 100.0 99.8 3.065 3.071 0.005 1 0 no 0.089 0 0
2 1 DC Q2' 18 yes 100.0 45.1 1.133 2.511 1.378 2 0 yes 1.179 9 9
2 1 DC Q4 25 no 100.0 99.7 3.072 3.081 0.010 1 0 no 0.119 0 0
2 3 DT Q2' 13 no 100.0 7.4 0.315 4.226 3.912 5 0 yes 1.197 16 37
2 4 DC Q2' 5 yes 100.0 36.7 11.082 30.231 19.149 8 0 yes 2.630 36 62
2 4 DC Q4 24 no 100.0 99.9 3.005 3.008 0.003 1 0 no 0.069 0 0
2 5 DT Q2' 12 no 100.0 39.3 1.378 3.506 2.128 5 0 yes 1.062 9 27
2 6 DT Q2' 4 yes 100.0 37.0 5.653 15.289 9.637 8 0 yes 2.558 21 45
2 7 DG Q2' 6 yes 100.0 51.9 15.191 29.282 14.091 8 1 yes 1.759 25 45
2 7 DG Q2 23 no 100.0 99.9 3.075 3.078 0.003 1 0 no 0.059 0 0
2 8 DT Q2' 8 yes 100.0 52.0 9.251 17.800 8.549 7 1 yes 1.673 28 54
2 9 DC Q2' 3 no 100.0 52.6 21.202 40.273 19.071 9 1 yes 2.259 36 47
2 9 DC Q4 22 no 100.0 99.8 3.135 3.140 0.006 1 0 no 0.090 0 0
2 10 DC Q2' 2 no 100.0 1.4 14.408 1016.678 1002.269 9 1 yes 31.217 54 63
2 10 DC Q4 21 no 100.0 99.8 3.095 3.100 0.006 1 0 no 0.083 0 0
2 11 DG Q2 20 no 100.0 99.8 2.973 2.980 0.007 1 0 no 0.096 0 0
stop_
save_
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