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 |
|
|
638760 |
6dm7   |
30473 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6dm7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 11.5
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 21.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.102
_Stereo_assign_list.Total_e_high_states 119.147
_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 DG Q2' 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 1 DG Q2 52 no 100.0 100.0 5.332 5.334 0.001 2 0 no 0.070 0 0
1 2 DG Q2' 28 no 15.0 13.2 0.005 0.038 0.033 7 1 no 0.513 0 2
1 2 DG Q2 51 no 100.0 100.0 5.284 5.284 0.001 2 0 no 0.052 0 0
1 2 DG Q5' 50 no 45.0 77.6 0.326 0.420 0.094 2 0 yes 1.366 1 1
1 3 DG Q2' 10 no 90.0 45.3 0.015 0.033 0.018 14 0 no 0.504 0 1
1 3 DG Q2 49 no 100.0 100.0 5.238 5.238 0.000 2 0 no 0.033 0 0
1 3 DG Q5' 38 no 100.0 99.5 0.238 0.239 0.001 4 1 no 0.155 0 0
1 4 DG Q2' 6 no 50.0 65.1 0.167 0.256 0.089 16 1 yes 1.072 1 1
1 4 DG Q2 48 no 100.0 100.0 5.248 5.248 0.000 2 0 no 0.051 0 0
1 5 DC Q2' 2 no 100.0 98.3 0.926 0.942 0.016 21 2 no 0.372 0 0
1 5 DC Q4 17 no 100.0 99.9 5.395 5.402 0.007 11 0 no 0.208 0 0
1 5 DC Q5' 33 no 80.0 32.2 0.019 0.058 0.039 6 1 no 0.224 0 0
1 6 DG Q2' 11 no 85.0 99.5 0.563 0.566 0.003 12 2 no 0.182 0 0
1 6 DG Q2 47 no 100.0 100.0 5.122 5.122 0.000 2 0 no 0.040 0 0
1 6 DG Q5' 24 no 75.0 73.5 0.210 0.286 0.076 9 3 no 0.785 0 2
1 7 DG Q2' 23 no 55.0 50.5 0.894 1.770 0.876 9 1 yes 2.419 5 14
1 7 DG Q2 46 no 100.0 100.0 5.272 5.272 0.000 2 0 no 0.034 0 0
1 7 DG Q5' 36 no 30.0 21.1 0.060 0.283 0.223 5 1 yes 1.233 4 4
1 8 DG Q2' 22 yes 100.0 100.0 0.230 0.230 0.000 9 1 no 0.000 0 0
1 8 DG Q2 45 no 100.0 100.0 5.306 5.306 0.001 2 0 no 0.053 0 0
1 8 DG Q5' 32 yes 75.0 47.3 1.196 2.527 1.331 6 1 yes 1.250 4 11
1 9 DG Q2' 7 yes 100.0 99.8 1.025 1.027 0.002 15 0 no 0.115 0 0
1 9 DG Q2 44 no 100.0 100.0 5.265 5.266 0.002 2 0 no 0.056 0 0
1 9 DG Q5' 26 no 40.0 39.5 0.557 1.409 0.852 8 1 yes 1.317 4 24
2 1 DC Q2' 3 no 100.0 71.1 1.180 1.659 0.479 19 2 yes 1.171 2 7
2 1 DC Q4 40 no 100.0 99.8 5.498 5.506 0.008 3 0 no 0.163 0 0
2 1 DC Q5' 19 no 20.0 99.0 0.008 0.008 0.000 9 0 no 0.028 0 0
2 2 DC Q2' 9 no 100.0 99.4 0.326 0.328 0.002 14 0 no 0.108 0 0
2 2 DC Q4 27 no 100.0 99.8 5.635 5.643 0.009 7 0 no 0.135 0 0
2 2 DC Q5' 34 yes 75.0 35.4 0.172 0.485 0.313 6 2 no 0.459 0 0
2 3 DC Q2' 8 no 100.0 100.0 0.599 0.599 0.000 14 0 no 0.000 0 0
2 3 DC Q4 25 no 100.0 99.8 5.666 5.675 0.009 8 0 no 0.169 0 0
2 3 DC Q5' 37 yes 90.0 94.7 0.102 0.108 0.006 4 0 no 0.246 0 0
2 4 DC Q2' 1 no 100.0 99.8 2.005 2.008 0.003 22 2 no 0.158 0 0
2 4 DC Q4 16 no 100.0 99.9 5.419 5.425 0.007 11 0 no 0.106 0 0
2 4 DC Q5' 39 no 30.0 39.3 0.170 0.434 0.263 3 0 yes 1.428 5 5
2 5 DG Q2' 15 no 100.0 99.7 0.152 0.152 0.000 11 0 no 0.083 0 0
2 5 DG Q2 43 no 100.0 100.0 5.258 5.259 0.001 2 0 no 0.066 0 0
2 5 DG Q5' 18 yes 95.0 94.4 0.318 0.337 0.019 10 2 no 0.497 0 0
2 6 DC Q2' 4 no 100.0 100.0 0.529 0.529 0.000 18 0 no 0.000 0 0
2 6 DC Q4 14 no 100.0 99.9 5.684 5.690 0.006 11 0 no 0.092 0 0
2 6 DC Q5' 31 no 40.0 76.3 0.485 0.635 0.150 6 0 yes 1.380 2 16
2 7 DC Q2' 5 no 100.0 94.1 2.870 3.049 0.179 17 2 no 0.961 0 5
2 7 DC Q4 13 no 100.0 99.8 5.699 5.709 0.010 11 0 no 0.122 0 0
2 7 DC Q5' 35 no 65.0 2.3 0.010 0.440 0.430 5 0 yes 1.031 3 7
2 8 DC Q2' 21 no 60.0 60.6 0.009 0.014 0.006 9 1 no 0.194 0 0
2 8 DC Q4 12 no 100.0 99.9 5.498 5.504 0.006 11 0 no 0.112 0 0
2 8 DC Q5' 29 no 70.0 55.4 0.349 0.630 0.281 7 3 no 0.961 0 8
2 9 DC Q2' 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 DC Q4 41 no 100.0 99.9 5.496 5.504 0.008 2 0 no 0.115 0 0
2 9 DC Q5' 30 no 50.0 7.3 0.019 0.259 0.240 6 0 yes 0.821 0 10
stop_
save_
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