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 |
|
|
395772 |
1s37   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s37
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.657
_Stereo_assign_list.Total_e_high_states 52.307
_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' 1 no 100.0 99.3 0.570 0.574 0.004 19 8 no 0.057 0 0
1 1 DC Q4 22 no 100.0 99.9 2.127 2.129 0.002 4 1 no 0.045 0 0
1 1 DC Q5' 3 no 100.0 100.0 0.243 0.243 0.000 18 8 no 0.007 0 0
1 2 DG Q2' 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 DG Q2 31 no 100.0 100.0 2.723 2.724 0.001 1 0 no 0.032 0 0
1 3 DA Q2' 6 yes 100.0 99.6 0.888 0.891 0.004 11 0 no 0.050 0 0
1 3 DA Q5' 5 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.032 0 0
1 3 DA Q6 26 no 100.0 99.5 3.248 3.263 0.015 3 0 no 0.086 0 0
1 4 DA Q2' 9 no 100.0 100.0 4.107 4.109 0.002 9 0 no 0.034 0 0
1 4 DA Q5' 15 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.038 0 0
1 4 DA Q6 19 no 100.0 99.3 2.793 2.812 0.020 4 0 no 0.121 0 0
1 5 DA Q2' 7 no 100.0 99.9 2.942 2.944 0.002 10 0 no 0.041 0 0
1 5 DA Q6 25 no 100.0 99.9 2.452 2.454 0.002 3 0 no 0.032 0 0
1 6 DT Q2' 2 no 100.0 78.0 1.266 1.622 0.357 18 4 yes 0.553 0 1
1 6 DT Q5' 11 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.000 0 0
1 7 DT Q2' 12 no 100.0 64.4 0.141 0.219 0.078 7 0 no 0.278 0 0
1 7 DT Q5' 14 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.059 0 0
1 8 DT Q2' 8 no 100.0 54.7 0.105 0.193 0.087 9 0 no 0.284 0 0
1 9 DT Q2' 4 no 100.0 99.0 1.362 1.375 0.013 12 0 no 0.090 0 0
1 10 DC Q2' 10 no 100.0 99.7 2.812 2.819 0.007 8 0 no 0.060 0 0
1 10 DC Q4 17 no 100.0 99.7 2.769 2.777 0.008 5 1 no 0.080 0 0
1 10 DC Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 DG Q2' 13 no 100.0 100.0 0.611 0.611 0.000 6 0 no 0.009 0 0
1 11 DG Q2 30 no 100.0 100.0 2.196 2.196 0.000 1 0 no 0.000 0 0
2 1 DC Q4 21 no 100.0 99.9 2.131 2.133 0.002 4 1 no 0.046 0 0
2 2 DG Q2 29 no 100.0 100.0 2.718 2.719 0.001 1 0 no 0.031 0 0
2 3 DA Q6 24 no 100.0 99.6 3.244 3.259 0.014 3 0 no 0.082 0 0
2 4 DA Q6 18 no 100.0 99.3 2.774 2.794 0.020 4 0 no 0.123 0 0
2 5 DA Q6 23 no 100.0 99.9 2.447 2.449 0.002 3 0 no 0.031 0 0
2 10 DC Q4 16 no 100.0 99.7 2.788 2.795 0.007 5 1 no 0.073 0 0
2 11 DG Q2 28 no 100.0 100.0 2.193 2.193 0.000 1 0 no 0.000 0 0
stop_
save_
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