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 |
|
|
605818 |
2n6w   |
25784 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 10
_Stereo_assign_list.Total_e_low_states 0.036
_Stereo_assign_list.Total_e_high_states 62.640
_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 33 no 100.0 100.0 1.657 1.657 0.000 1 0 no 0.000 0 0
1 2 G Q2 32 no 100.0 100.0 2.708 2.708 0.000 1 0 no 0.000 0 0
1 3 A Q6 31 no 100.0 100.0 2.155 2.155 0.000 1 0 no 0.024 0 0
1 4 A Q6 30 no 100.0 100.0 2.640 2.640 0.000 1 0 no 0.051 0 0
1 8 A Q6 29 no 100.0 100.0 1.284 1.284 0.000 1 0 no 0.057 0 0
1 10 G Q2 28 no 100.0 99.7 2.109 2.115 0.005 1 0 no 0.103 0 0
1 11 A Q6 27 no 100.0 99.9 1.303 1.304 0.001 1 0 no 0.042 0 0
1 12 G Q2 26 no 100.0 100.0 2.018 2.018 0.000 1 0 no 0.000 0 0
1 14 A Q6 25 no 100.0 100.0 1.643 1.643 0.000 1 0 no 0.014 0 0
1 21 G Q2 24 no 100.0 100.0 2.047 2.047 0.000 1 0 no 0.000 0 0
1 23 A Q6 9 no 100.0 99.8 1.537 1.540 0.003 3 0 no 0.102 0 0
1 25 A Q6 23 no 100.0 100.0 1.797 1.798 0.001 1 0 no 0.048 0 0
1 29 A Q6 22 no 100.0 100.0 1.884 1.884 0.000 1 0 no 0.018 0 0
1 30 G Q2 15 no 100.0 100.0 1.374 1.374 0.000 2 0 no 0.032 0 0
1 32 C Q4 6 no 100.0 100.0 3.945 3.946 0.002 5 0 no 0.120 0 0
1 34 U Q5' 14 no 100.0 99.3 0.595 0.599 0.004 2 0 no 0.158 0 0
1 35 C Q5' 11 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 36 G Q2 16 no 100.0 100.0 1.038 1.038 0.000 2 1 no 0.000 0 0
1 36 G Q5' 10 no 100.0 100.0 0.831 0.831 0.000 3 1 no 0.000 0 0
1 37 G Q2 13 no 100.0 100.0 1.563 1.563 0.000 2 0 no 0.035 0 0
1 38 A Q6 5 no 100.0 100.0 2.255 2.255 0.000 5 0 no 0.048 0 0
1 39 C Q4 4 no 100.0 100.0 2.887 2.888 0.001 5 0 no 0.061 0 0
1 46 A Q6 8 no 100.0 100.0 2.375 2.375 0.000 4 0 no 0.030 0 0
1 48 A Q6 7 no 100.0 99.8 1.327 1.329 0.002 4 0 no 0.104 0 0
1 49 C Q4 3 no 100.0 100.0 2.853 2.854 0.001 5 0 no 0.105 0 0
1 56 A Q6 21 no 100.0 99.9 1.352 1.353 0.001 1 0 no 0.071 0 0
1 57 C Q4 1 no 100.0 99.9 2.961 2.962 0.002 6 0 no 0.078 0 0
1 60 A Q6 20 no 100.0 100.0 2.475 2.475 0.000 1 0 no 0.038 0 0
1 62 A Q6 19 no 100.0 99.9 1.130 1.131 0.001 1 0 no 0.050 0 0
1 63 G Q2 18 no 100.0 99.5 2.066 2.077 0.010 1 0 no 0.152 0 0
1 64 A Q6 17 no 100.0 100.0 2.296 2.296 0.000 1 0 no 0.019 0 0
1 67 C Q4 2 no 100.0 100.0 2.625 2.626 0.001 5 0 no 0.047 0 0
1 68 C Q4 12 no 100.0 100.0 1.874 1.874 0.000 2 0 no 0.000 0 0
stop_
save_
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