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 |
|
|
593304 |
2n2p   |
25604 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 22.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.794
_Stereo_assign_list.Total_e_high_states 36.094
_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 Q5' 11 no 80.0 81.2 0.015 0.019 0.003 5 0 no 0.206 0 0
1 2 C Q5' 16 no 10.0 75.8 0.001 0.001 0.000 3 0 no 0.049 0 0
1 3 A Q5' 5 no 60.0 46.3 1.075 2.323 1.248 8 2 yes 1.753 9 14
1 4 U Q5' 18 no 70.0 31.7 0.298 0.941 0.643 3 2 yes 1.566 3 3
1 5 G Q2 31 no 100.0 100.0 2.079 2.079 0.000 1 0 no 0.000 0 0
1 5 G Q5' 13 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 6 U Q5' 17 no 30.0 100.0 0.012 0.012 0.000 3 1 no 0.000 0 0
1 7 U Q5' 15 no 30.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 8 U Q5' 9 no 100.0 99.3 3.597 3.624 0.026 6 3 no 0.206 0 0
1 9 A Q5' 19 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 9 A Q6 30 yes 100.0 100.0 2.374 2.375 0.000 1 0 no 0.035 0 0
1 10 G Q2 29 no 100.0 99.8 0.814 0.816 0.002 1 0 no 0.079 0 0
1 10 G Q5' 20 no 80.0 100.0 0.501 0.501 0.000 2 0 no 0.000 0 0
1 11 U Q5' 3 no 90.0 87.5 0.008 0.009 0.001 10 0 no 0.218 0 0
1 12 G Q5' 4 no 90.0 96.5 1.465 1.517 0.053 9 4 no 0.602 0 1
1 13 U Q5' 1 no 80.0 41.5 0.594 1.431 0.838 13 1 yes 1.631 4 4
1 14 C Q4 28 yes 100.0 99.7 2.229 2.235 0.006 1 0 no 0.116 0 0
1 14 C Q5' 12 yes 100.0 95.1 1.371 1.441 0.070 5 1 no 0.295 0 0
1 15 U Q5' 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 A Q5' 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 A Q6 25 yes 100.0 99.9 2.781 2.783 0.002 1 0 no 0.066 0 0
1 17 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 A Q6 23 yes 100.0 99.8 2.842 2.849 0.007 1 0 no 0.117 0 0
1 18 A Q5' 14 no 100.0 99.9 2.749 2.751 0.003 3 0 no 0.123 0 0
1 18 A Q6 22 yes 100.0 99.9 2.018 2.020 0.002 1 0 no 0.074 0 0
1 19 C Q4 21 yes 100.0 100.0 2.915 2.915 0.000 1 0 no 0.033 0 0
1 19 C Q5' 10 no 100.0 99.7 0.351 0.352 0.001 5 0 no 0.082 0 0
1 20 G Q5' 8 no 90.0 85.8 0.490 0.571 0.081 6 1 no 0.744 0 1
1 21 G Q5' 7 no 90.0 90.4 0.699 0.774 0.075 6 1 no 0.744 0 1
1 22 U Q5' 6 no 70.0 90.4 0.288 0.318 0.031 7 1 no 0.268 0 0
1 23 U Q5' 2 no 60.0 51.1 0.734 1.436 0.702 10 0 yes 1.808 5 6
stop_
save_
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