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 |
|
|
649741 |
6kfi   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kfi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 24.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 10.586
_Stereo_assign_list.Total_e_high_states 66.684
_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 DA Q2' 38 no 100.0 97.9 0.743 0.759 0.016 3 0 no 0.487 0 0
1 2 DA Q2' 19 no 100.0 97.0 1.005 1.036 0.031 6 0 no 0.435 0 0
1 2 DA Q5' 37 no 100.0 98.5 1.846 1.875 0.028 3 0 no 0.361 0 0
1 3 DA Q2' 20 no 100.0 99.9 1.127 1.128 0.001 5 0 no 0.112 0 0
1 3 DA Q5' 36 no 93.3 77.0 3.544 4.605 1.060 4 0 yes 1.598 5 14
1 4 DG Q2' 18 no 100.0 93.1 0.656 0.705 0.049 6 0 no 0.564 0 1
1 4 DG Q5' 35 no 53.3 25.5 0.040 0.156 0.116 4 0 no 0.574 0 1
1 5 DG Q2' 8 no 100.0 95.7 0.956 0.999 0.043 7 0 no 0.476 0 0
1 5 DG Q5' 7 no 93.3 66.0 1.846 2.796 0.950 7 0 yes 2.281 4 8
1 6 DG Q2' 34 no 100.0 100.0 0.687 0.687 0.000 4 0 no 0.000 0 0
1 6 DG Q5' 17 no 93.3 65.4 0.464 0.709 0.246 6 0 yes 1.849 1 1
1 8 DT Q2' 33 no 100.0 99.8 2.724 2.729 0.005 4 0 no 0.182 0 0
1 8 DT Q5' 45 no 93.3 67.2 0.352 0.523 0.171 2 0 no 0.785 0 6
1 9 DA Q2' 44 no 100.0 97.9 0.944 0.965 0.020 2 0 no 0.379 0 0
1 9 DA Q5' 32 no 100.0 93.7 0.646 0.689 0.044 4 0 no 0.407 0 0
1 10 DG Q2' 16 no 93.3 44.7 0.266 0.595 0.329 6 0 yes 1.253 1 8
1 11 DG Q2' 15 no 100.0 84.6 1.526 1.804 0.278 6 0 no 0.834 0 6
1 11 DG Q5' 31 no 53.3 20.2 0.106 0.522 0.416 4 0 yes 1.543 3 7
1 12 DG Q2' 6 no 100.0 99.9 1.136 1.137 0.001 7 0 no 0.095 0 0
1 12 DG Q5' 43 no 100.0 99.6 1.974 1.982 0.008 2 0 no 0.275 0 0
1 14 DT Q2' 1 no 100.0 83.0 6.876 8.285 1.409 11 4 yes 1.462 9 20
1 14 DT Q5' 42 no 26.7 12.1 0.034 0.279 0.245 2 0 yes 1.361 2 2
1 15 DA Q2' 30 no 100.0 99.2 0.323 0.325 0.002 4 0 no 0.152 0 0
1 15 DA Q5' 2 no 100.0 75.2 8.390 11.164 2.774 10 4 yes 1.449 21 41
1 16 DG Q2' 29 no 100.0 100.0 0.071 0.071 0.000 4 0 no 0.000 0 0
1 16 DG Q5' 41 no 6.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 DG Q2' 4 no 86.7 17.1 0.046 0.268 0.222 8 0 no 0.853 0 7
1 17 DG Q5' 14 no 100.0 93.4 0.805 0.862 0.057 6 0 no 0.712 0 1
1 18 DG Q2' 13 no 100.0 100.0 1.469 1.469 0.000 6 0 no 0.052 0 0
1 18 DG Q5' 28 no 6.7 59.4 0.005 0.008 0.003 4 0 no 0.159 0 0
1 19 DT Q2' 40 no 100.0 100.0 0.643 0.643 0.000 2 0 no 0.000 0 0
1 20 DT Q2' 12 no 100.0 99.9 0.954 0.955 0.001 6 0 no 0.127 0 0
1 20 DT Q5' 27 no 100.0 98.9 0.501 0.507 0.006 4 0 no 0.291 0 0
1 21 DA Q2' 5 no 100.0 97.8 2.933 2.999 0.066 7 0 no 0.339 0 0
1 21 DA Q5' 26 no 80.0 11.8 0.092 0.773 0.681 4 0 yes 1.288 6 9
1 22 DG Q2' 11 no 93.3 79.2 0.082 0.104 0.022 6 0 no 0.392 0 0
1 22 DG Q5' 25 no 86.7 100.0 0.025 0.025 0.000 4 0 no 0.000 0 0
1 23 DG Q2' 3 no 100.0 98.3 1.265 1.287 0.022 8 0 no 0.259 0 0
1 23 DG Q5' 24 no 100.0 85.3 3.019 3.538 0.520 4 0 yes 1.361 2 9
1 24 DG Q2' 10 no 100.0 95.4 1.337 1.401 0.064 6 0 no 0.663 0 2
1 24 DG Q5' 23 no 100.0 83.4 1.507 1.807 0.300 4 0 yes 0.951 0 8
1 25 DA Q2' 9 no 93.3 75.6 0.149 0.197 0.048 6 0 no 0.418 0 0
1 25 DA Q5' 22 no 100.0 88.8 1.264 1.423 0.160 4 0 no 0.871 0 4
1 26 DA Q2' 21 no 100.0 93.9 1.532 1.632 0.100 4 0 no 0.812 0 3
1 26 DA Q5' 39 no 53.3 72.7 0.188 0.259 0.071 2 0 no 0.691 0 2
stop_
save_
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