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 |
|
|
587510 |
2ms9   |
25110 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ms9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.574
_Stereo_assign_list.Total_e_high_states 34.318
_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 DT Q2' 4 no 100.0 99.7 0.448 0.449 0.001 17 4 no 0.090 0 0
1 1 DT Q5' 9 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.090 0 0
1 2 DG Q2' 3 no 100.0 99.9 0.853 0.853 0.000 18 4 no 0.049 0 0
1 2 DG Q2 43 no 100.0 99.9 1.759 1.761 0.002 1 0 no 0.120 0 0
1 2 DG Q5' 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 3 DG Q2' 1 no 100.0 99.9 1.716 1.717 0.001 25 4 no 0.058 0 0
1 3 DG Q2 42 no 100.0 99.7 1.858 1.863 0.005 1 0 no 0.112 0 0
1 4 DT Q2' 5 no 60.0 80.1 0.020 0.025 0.005 16 2 no 0.131 0 0
1 5 DG Q2' 17 no 90.0 100.0 0.032 0.032 0.000 7 0 no 0.000 0 0
1 5 DG Q2 15 no 100.0 99.5 1.674 1.682 0.009 8 0 no 0.164 0 0
1 6 DG Q2 41 no 100.0 99.7 1.443 1.448 0.004 1 0 no 0.113 0 0
1 6 DG Q5' 28 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.122 0 0
1 8 DG Q2 14 no 100.0 99.8 1.931 1.936 0.004 8 0 no 0.091 0 0
1 9 DG Q2 40 no 100.0 99.1 1.594 1.609 0.015 1 0 no 0.200 0 0
1 11 DG Q2 39 no 100.0 99.9 1.749 1.750 0.001 1 0 no 0.064 0 0
1 12 DG Q2' 8 no 100.0 56.8 0.612 1.078 0.466 14 0 yes 0.841 0 8
1 12 DG Q2 38 no 100.0 99.8 1.710 1.713 0.004 1 0 no 0.102 0 0
1 12 DG Q5' 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 14 DT Q2' 27 no 90.0 100.0 0.010 0.010 0.000 4 0 no 0.004 0 0
1 14 DT Q5' 11 no 60.0 99.6 0.210 0.211 0.001 10 0 no 0.070 0 0
1 15 DG Q2' 7 no 100.0 97.4 0.268 0.275 0.007 15 0 no 0.117 0 0
1 15 DG Q2 37 no 100.0 99.8 1.589 1.591 0.003 1 0 no 0.134 0 0
1 15 DG Q5' 12 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.105 0 0
1 17 DG Q2' 20 no 50.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 17 DG Q2 16 no 100.0 99.7 2.102 2.108 0.006 7 0 no 0.141 0 0
1 17 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 DG Q2' 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 DG Q2 36 no 100.0 99.9 1.511 1.513 0.002 1 0 no 0.089 0 0
1 20 DG Q2' 25 no 70.0 100.0 0.061 0.061 0.000 4 0 no 0.000 0 0
1 20 DG Q2 19 no 100.0 99.8 2.087 2.092 0.005 6 0 no 0.110 0 0
1 21 DG Q2 35 no 100.0 99.6 1.405 1.410 0.005 1 0 no 0.139 0 0
1 21 DG Q5' 31 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 23 DG Q2 29 no 100.0 99.9 1.889 1.890 0.001 3 0 no 0.068 0 0
1 23 DG Q5' 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 DG Q2' 6 no 100.0 100.0 0.165 0.165 0.000 16 4 no 0.000 0 0
1 24 DG Q2 34 no 100.0 99.7 1.512 1.517 0.005 1 0 no 0.102 0 0
1 24 DG Q5' 2 no 90.0 100.0 1.130 1.130 0.000 22 8 no 0.055 0 0
1 25 DT Q2' 24 no 100.0 100.0 0.469 0.469 0.000 4 0 no 0.000 0 0
1 25 DT Q5' 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 26 DG Q2' 10 no 100.0 96.2 0.032 0.033 0.001 12 0 no 0.094 0 0
1 26 DG Q2 33 no 100.0 99.6 1.795 1.802 0.007 1 0 no 0.190 0 0
1 27 DT Q2' 30 no 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
1 27 DT Q5' 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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