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 |
|
|
605735 |
2n6s   |
25780 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.994
_Stereo_assign_list.Total_e_high_states 54.053
_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 G Q2 25 no 100.0 100.0 2.185 2.185 0.000 1 0 no 0.032 0 0
1 2 G Q2 24 no 100.0 100.0 2.464 2.465 0.001 1 0 no 0.081 0 0
1 3 A Q6 23 no 100.0 99.7 2.625 2.632 0.007 1 0 no 0.124 0 0
1 4 A Q6 22 no 100.0 99.7 3.178 3.188 0.011 1 0 no 0.136 0 0
1 8 A Q6 21 no 100.0 100.0 2.292 2.292 0.000 1 0 no 0.000 0 0
1 10 G Q2 20 no 100.0 100.0 1.853 1.853 0.000 1 0 no 0.043 0 0
1 11 A Q6 19 no 100.0 100.0 1.251 1.251 0.000 1 0 no 0.000 0 0
1 12 G Q2 18 no 100.0 100.0 1.543 1.544 0.000 1 0 no 0.043 0 0
1 14 A Q6 9 no 100.0 100.0 2.032 2.032 0.001 3 2 no 0.079 0 0
1 15 C Q4 11 no 100.0 100.0 0.185 0.185 0.000 2 2 no 0.000 0 0
1 16 C Q4 5 no 100.0 99.9 2.835 2.838 0.004 5 2 no 0.122 0 0
1 18 U Q5' 4 no 100.0 67.2 0.827 1.230 0.403 5 0 yes 0.760 0 8
1 19 C Q4 6 yes 100.0 6.2 0.367 5.920 5.553 4 0 yes 2.330 19 30
1 19 C Q5' 8 no 100.0 98.9 0.000 0.000 0.000 3 1 no 0.050 0 0
1 20 G Q2 26 no 100.0 100.0 0.943 0.943 0.000 1 1 no 0.000 0 0
1 20 G Q5' 7 no 100.0 100.0 0.780 0.781 0.000 3 1 no 0.050 0 0
1 21 G Q2 17 no 100.0 100.0 1.987 1.987 0.001 1 0 no 0.064 0 0
1 22 A Q6 1 no 100.0 99.9 1.807 1.809 0.002 8 6 no 0.082 0 0
1 24 A Q6 16 no 100.0 100.0 2.237 2.237 0.000 1 0 no 0.000 0 0
1 25 C Q4 2 no 100.0 99.9 3.463 3.466 0.003 6 0 no 0.137 0 0
1 28 A Q6 15 no 100.0 100.0 2.692 2.693 0.000 1 0 no 0.037 0 0
1 30 A Q6 14 no 100.0 100.0 2.097 2.097 0.000 1 0 no 0.007 0 0
1 31 G Q2 13 no 100.0 99.8 2.130 2.134 0.004 1 0 no 0.102 0 0
1 32 A Q6 12 no 100.0 99.9 2.817 2.821 0.004 1 0 no 0.111 0 0
1 35 C Q4 3 no 100.0 100.0 1.491 1.492 0.001 5 0 no 0.055 0 0
1 36 C Q4 10 no 100.0 100.0 1.980 1.980 0.000 2 0 no 0.027 0 0
stop_
save_
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