NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468161 |
149d   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_149d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 28.6
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 40.0
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 14.656
_Stereo_assign_list.Total_e_high_states 86.071
_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' 17 no 100.0 75.1 1.866 2.484 0.619 9 0 yes 0.777 0 12
1 1 DC Q4 26 yes 100.0 92.9 3.369 3.627 0.258 5 0 yes 0.819 0 7
1 2 DC Q2' 29 no 100.0 90.6 0.795 0.877 0.083 3 0 no 0.321 0 0
1 2 DC Q4 9 yes 100.0 65.8 2.549 3.871 1.322 10 0 yes 1.226 14 18
1 3 DT Q2' 19 no 100.0 89.4 1.574 1.760 0.186 8 0 no 0.413 0 0
1 4 DA Q2' 8 no 100.0 58.6 2.327 3.970 1.643 10 0 yes 1.141 8 28
1 4 DA Q6 3 no 100.0 55.2 1.489 2.696 1.207 12 0 yes 1.210 10 15
1 5 DT Q2' 16 no 100.0 95.4 2.046 2.144 0.098 9 0 no 0.257 0 0
1 6 DT Q2' 31 no 85.7 88.1 0.070 0.079 0.009 2 0 no 0.483 0 0
1 7 DC Q2' 35 yes 100.0 100.0 0.269 0.269 0.000 1 0 no 0.000 0 0
1 7 DC Q4 25 yes 100.0 100.0 3.019 3.020 0.001 5 0 no 0.075 0 0
2 1 DG Q2' 7 no 100.0 94.1 1.779 1.892 0.113 10 0 no 0.331 0 0
2 1 DG Q2 34 yes 100.0 100.0 2.320 2.320 0.000 1 0 no 0.019 0 0
2 2 DA Q2' 2 no 100.0 97.9 4.116 4.205 0.089 13 0 no 0.309 0 0
2 2 DA Q6 15 no 100.0 100.0 6.406 6.409 0.003 9 0 no 0.099 0 0
2 3 DA Q2' 20 no 100.0 63.2 2.308 3.650 1.342 7 0 yes 1.394 9 14
2 3 DA Q6 24 no 100.0 64.1 2.979 4.644 1.666 5 0 yes 1.063 8 28
2 4 DT Q2' 14 no 100.0 86.2 1.067 1.239 0.171 9 0 no 0.467 0 0
2 5 DA Q2' 18 no 78.6 18.2 0.043 0.236 0.193 8 0 no 0.523 0 3
2 5 DA Q6 1 no 100.0 82.6 4.018 4.864 0.845 14 0 yes 1.016 2 14
2 6 DG Q2' 6 no 100.0 82.4 1.434 1.741 0.307 10 0 yes 0.585 0 14
2 6 DG Q2 33 yes 100.0 100.0 1.906 1.906 0.000 1 0 no 0.023 0 0
2 7 DG Q2' 23 no 100.0 81.0 1.753 2.164 0.410 5 0 yes 0.927 0 11
2 7 DG Q2 32 yes 100.0 100.0 2.274 2.274 0.000 1 0 no 0.050 0 0
3 1 DC Q2' 13 no 100.0 69.7 2.114 3.035 0.921 9 0 yes 1.087 3 16
3 1 DC Q4 27 yes 100.0 65.9 1.939 2.941 1.002 4 0 yes 1.149 9 14
3 2 DT Q2' 5 no 100.0 74.3 1.990 2.678 0.688 10 0 yes 0.918 0 13
3 3 DT Q2' 12 no 100.0 98.9 4.144 4.192 0.048 9 0 no 0.252 0 0
3 4 DG Q2' 4 no 100.0 52.4 1.069 2.042 0.972 11 0 yes 0.964 0 22
3 4 DG Q5' 30 no 100.0 100.0 0.368 0.368 0.000 2 0 no 0.000 0 0
3 5 DT Q2' 11 no 100.0 87.0 0.913 1.050 0.136 9 0 no 0.477 0 0
3 6 DC Q2' 10 no 100.0 88.7 1.790 2.019 0.229 9 0 no 0.428 0 0
3 6 DC Q4 22 yes 100.0 99.8 1.835 1.838 0.003 5 0 no 0.065 0 0
3 7 DC Q2' 21 no 100.0 95.2 1.822 1.913 0.091 6 0 no 0.352 0 0
3 7 DC Q4 28 yes 100.0 100.0 1.654 1.654 0.000 3 0 no 0.035 0 0
stop_
save_
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