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 |
|
|
594755 |
2mvs   |
25220 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.664
_Stereo_assign_list.Total_e_high_states 57.618
_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 26 no 100.0 99.8 5.076 5.089 0.012 2 0 no 0.090 0 0
1 1 G Q5' 8 no 100.0 100.0 0.100 0.100 0.000 3 0 no 0.000 0 0
1 2 G Q2 25 no 100.0 100.0 5.005 5.005 0.000 2 0 no 0.000 0 0
1 2 G Q5' 24 no 100.0 100.0 0.060 0.060 0.000 2 0 no 0.000 0 0
1 4 C Q4 2 no 100.0 96.7 3.682 3.809 0.126 5 0 no 0.254 0 0
1 4 C Q5' 23 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
1 5 U Q5' 22 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
1 6 A Q5' 21 no 100.0 100.0 0.059 0.059 0.000 2 0 no 0.000 0 0
1 6 A Q6 30 no 100.0 96.6 3.629 3.758 0.130 1 0 no 0.360 0 0
1 7 G Q2 7 no 100.0 99.4 5.789 5.823 0.033 3 0 no 0.180 0 0
1 7 G Q5' 20 no 100.0 100.0 0.059 0.059 0.000 2 0 no 0.000 0 0
1 8 U Q5' 19 no 100.0 100.0 0.062 0.062 0.000 2 0 no 0.000 0 0
1 9 C Q4 3 no 100.0 100.0 2.295 2.295 0.000 5 1 no 0.000 0 0
1 9 C Q5' 18 no 100.0 100.0 0.062 0.062 0.000 2 0 no 0.000 0 0
1 10 C Q4 28 no 100.0 99.9 3.134 3.137 0.002 2 1 no 0.047 0 0
2 1 G Q2 17 no 100.0 99.5 4.796 4.819 0.022 2 0 no 0.128 0 0
2 1 G Q5' 6 no 100.0 100.0 0.082 0.082 0.000 3 0 no 0.000 0 0
2 2 G Q2 16 no 100.0 100.0 4.439 4.439 0.000 2 0 no 0.000 0 0
2 2 G Q5' 15 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
2 4 C Q4 1 no 100.0 77.2 4.242 5.494 1.252 5 0 yes 0.930 0 2
2 4 C Q5' 14 no 100.0 100.0 0.051 0.051 0.000 2 0 no 0.000 0 0
2 5 U Q5' 13 no 100.0 100.0 0.059 0.059 0.000 2 0 no 0.000 0 0
2 6 A Q5' 12 no 100.0 89.1 0.364 0.409 0.044 2 0 no 0.211 0 0
2 6 A Q6 29 no 100.0 99.5 0.919 0.924 0.005 1 0 no 0.068 0 0
2 7 G Q2 5 no 100.0 100.0 5.121 5.121 0.000 3 0 no 0.000 0 0
2 7 G Q5' 11 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
2 8 U Q5' 10 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
2 9 C Q4 4 no 100.0 100.0 2.894 2.894 0.000 4 1 no 0.011 0 0
2 9 C Q5' 9 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
2 10 C Q4 27 no 100.0 99.0 3.596 3.633 0.037 2 1 no 0.192 0 0
stop_
save_
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