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 |
|
|
644508 |
6ccw   |
30402 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ccw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.099
_Stereo_assign_list.Total_e_high_states 37.393
_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 DT Q2' 13 no 100.0 99.0 0.182 0.184 0.002 8 0 no 0.093 0 0
1 2 DT Q2' 3 no 100.0 97.2 1.881 1.934 0.053 10 0 no 0.459 0 0
1 2 DT Q5' 47 no 100.0 99.0 1.793 1.812 0.019 2 0 no 0.316 0 0
1 3 DA Q2' 17 no 100.0 99.9 1.969 1.972 0.002 7 1 no 0.134 0 0
1 3 DA Q6 41 no 46.7 10.2 0.031 0.302 0.271 3 0 no 0.743 0 6
1 4 DG Q2' 12 no 100.0 100.0 0.366 0.366 0.000 8 0 no 0.013 0 0
1 4 DG Q2 31 no 100.0 99.9 1.030 1.031 0.001 5 1 no 0.082 0 0
1 4 DG Q5' 39 no 86.7 99.7 0.011 0.011 0.000 4 0 no 0.016 0 0
1 5 DG Q2' 11 no 100.0 100.0 1.070 1.070 0.000 8 0 no 0.025 0 0
1 5 DG Q2 46 no 100.0 100.0 0.527 0.527 0.000 2 0 no 0.000 0 0
1 5 DG Q5' 10 no 100.0 100.0 1.374 1.374 0.000 8 0 no 0.031 0 0
1 6 DG Q2' 4 no 100.0 84.5 1.469 1.739 0.270 9 0 no 0.704 0 7
1 7 DT Q2' 9 no 100.0 98.8 0.067 0.067 0.001 8 0 no 0.050 0 0
1 7 DT Q5' 16 no 100.0 86.9 0.702 0.809 0.106 7 0 no 0.713 0 3
1 8 DT Q2' 27 no 100.0 100.0 0.635 0.636 0.000 6 0 no 0.040 0 0
1 8 DT Q5' 38 no 100.0 100.0 0.292 0.292 0.000 4 0 no 0.024 0 0
1 9 DA Q2' 26 no 100.0 100.0 0.254 0.254 0.000 6 0 no 0.000 0 0
1 9 DA Q5' 25 no 93.3 96.0 0.030 0.031 0.001 6 0 no 0.075 0 0
1 10 DG Q2' 8 no 100.0 100.0 0.143 0.143 0.000 8 0 no 0.000 0 0
1 10 DG Q5' 45 no 80.0 80.6 0.008 0.009 0.002 2 0 no 0.097 0 0
1 11 DG Q2' 24 no 100.0 99.8 0.204 0.204 0.000 6 0 no 0.051 0 0
1 11 DG Q2 52 no 100.0 100.0 0.527 0.527 0.000 1 0 no 0.000 0 0
1 11 DG Q5' 37 no 100.0 99.7 0.546 0.547 0.001 4 0 no 0.141 0 0
1 12 DG Q2' 23 no 100.0 100.0 1.039 1.039 0.000 6 0 no 0.000 0 0
1 12 DG Q5' 36 no 100.0 99.9 2.317 2.319 0.001 4 0 no 0.102 0 0
1 13 DT Q2' 30 no 100.0 100.0 0.082 0.082 0.000 5 0 no 0.000 0 0
1 14 DT Q2' 22 no 100.0 99.9 0.323 0.323 0.000 6 0 no 0.040 0 0
1 15 DA Q2' 40 no 100.0 100.0 0.232 0.232 0.000 3 0 no 0.000 0 0
1 16 DG Q2' 7 no 100.0 99.7 0.769 0.771 0.002 8 0 no 0.088 0 0
1 16 DG Q2 51 no 100.0 100.0 0.524 0.524 0.000 1 0 no 0.000 0 0
1 17 DG Q2' 6 no 100.0 99.9 1.669 1.670 0.001 8 0 no 0.051 0 0
1 17 DG Q2 44 no 100.0 100.0 0.627 0.627 0.000 2 0 no 0.000 0 0
1 17 DG Q5' 43 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 18 DG Q2' 21 no 100.0 99.9 1.175 1.176 0.001 6 0 no 0.091 0 0
1 18 DG Q5' 20 no 93.3 99.6 0.508 0.510 0.002 6 0 no 0.104 0 0
1 19 DT Q2' 15 no 80.0 89.1 0.557 0.625 0.068 7 0 no 0.756 0 2
1 19 DT Q5' 50 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 DT Q2' 29 no 100.0 99.9 0.596 0.597 0.000 5 0 no 0.068 0 0
1 20 DT Q5' 49 no 46.7 100.0 0.340 0.340 0.000 1 0 no 0.030 0 0
1 21 DA Q2' 35 no 100.0 99.9 1.061 1.063 0.001 4 0 no 0.053 0 0
1 21 DA Q5' 34 no 13.3 98.7 0.006 0.006 0.000 4 0 no 0.026 0 0
1 22 DG Q2' 5 no 100.0 100.0 0.042 0.042 0.000 8 0 no 0.016 0 0
1 22 DG Q2 48 no 100.0 100.0 0.531 0.531 0.000 1 0 no 0.000 0 0
1 22 DG Q5' 33 no 40.0 95.8 0.009 0.009 0.000 4 0 no 0.055 0 0
1 23 DG Q2' 14 no 100.0 100.0 1.706 1.706 0.000 7 0 no 0.061 0 0
1 23 DG Q2 42 no 100.0 100.0 0.550 0.550 0.000 2 0 no 0.000 0 0
1 23 DG Q5' 19 no 100.0 100.0 1.380 1.380 0.000 6 0 no 0.022 0 0
1 24 DG Q2' 2 no 100.0 91.7 1.283 1.398 0.116 10 0 no 0.515 0 2
1 24 DG Q5' 32 no 100.0 100.0 0.692 0.692 0.000 4 0 no 0.033 0 0
1 25 DT Q2' 1 no 100.0 73.4 0.479 0.653 0.173 10 0 no 0.607 0 2
1 25 DT Q5' 28 no 100.0 100.0 1.578 1.578 0.001 5 0 no 0.050 0 0
1 26 DT Q5' 18 no 100.0 100.0 1.109 1.109 0.000 6 0 no 0.049 0 0
stop_
save_
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