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 |
|
|
611167 |
5lwj   |
25661 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lwj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.853
_Stereo_assign_list.Total_e_high_states 115.737
_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 43 no 100.0 99.7 5.696 5.714 0.018 2 0 no 0.260 0 0
1 1 G Q5' 21 no 10.0 97.1 0.001 0.001 0.000 5 0 no 0.021 0 0
1 2 G Q2 42 no 100.0 100.0 0.416 0.416 0.000 2 0 no 0.000 0 0
1 2 G Q5' 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 C Q4 4 no 100.0 99.1 5.992 6.048 0.057 11 0 no 0.271 0 0
1 3 C Q5' 33 no 100.0 100.0 0.003 0.003 0.000 3 1 no 0.080 0 0
1 4 A Q5' 27 no 100.0 92.0 0.009 0.009 0.001 4 1 no 0.093 0 0
1 4 A Q6 41 no 100.0 99.5 5.853 5.884 0.031 2 0 no 0.251 0 0
1 5 G Q2 40 no 100.0 99.8 4.934 4.946 0.012 2 0 no 0.215 0 0
1 6 C Q4 7 no 100.0 99.6 5.506 5.528 0.022 10 0 no 0.201 0 0
1 6 C Q5' 17 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 C Q4 13 no 100.0 99.6 5.698 5.722 0.025 7 0 no 0.236 0 0
1 7 C Q5' 32 no 0.0 0.0 0.000 0.534 0.534 3 0 yes 0.793 0 10
1 8 A Q5' 2 no 30.0 4.4 0.037 0.840 0.803 12 1 yes 1.010 1 12
1 8 A Q6 39 no 100.0 99.4 5.442 5.476 0.034 2 0 no 0.262 0 0
1 9 G Q2 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 G Q5' 14 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 10 A Q5' 3 no 100.0 95.8 0.015 0.016 0.001 11 0 no 0.062 0 0
1 12 G Q2 1 no 100.0 99.7 9.599 9.632 0.033 16 2 no 0.217 0 0
1 12 G Q5' 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 G Q2 38 no 100.0 100.0 4.629 4.629 0.000 2 0 no 0.041 0 0
1 14 G Q5' 22 no 90.0 99.1 0.365 0.368 0.003 5 1 no 0.088 0 0
1 15 C Q4 9 no 100.0 100.0 4.812 4.812 0.000 9 0 no 0.029 0 0
1 15 C Q5' 31 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.097 0 0
1 16 A Q6 5 no 100.0 99.1 5.440 5.489 0.049 11 2 no 0.269 0 0
1 17 C Q4 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.038 0 0
1 17 C Q5' 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 G Q5' 12 no 100.0 100.0 0.003 0.003 0.000 8 3 no 0.095 0 0
1 20 A Q5' 11 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 22 A Q5' 19 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.033 0 0
1 23 C Q4 18 no 100.0 100.0 4.598 4.599 0.001 5 0 no 0.068 0 0
1 23 C Q5' 16 no 10.0 0.0 0.000 3.069 3.069 6 0 yes 2.022 10 14
1 24 G Q2 29 no 100.0 99.6 5.748 5.773 0.026 3 0 no 0.240 0 0
1 25 C Q4 6 no 100.0 99.8 5.543 5.554 0.012 10 0 no 0.172 0 0
1 25 C Q5' 23 no 60.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 26 A Q5' 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 A Q5' 26 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.053 0 0
1 27 A Q6 36 no 100.0 99.0 5.821 5.881 0.060 2 0 no 0.272 0 0
1 28 G Q2 35 no 100.0 100.0 4.636 4.638 0.002 2 0 no 0.121 0 0
1 28 G Q5' 49 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 G Q2 34 no 100.0 99.9 4.590 4.594 0.004 2 0 no 0.165 0 0
1 29 G Q5' 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 C Q4 8 no 100.0 99.7 4.855 4.870 0.015 9 0 no 0.224 0 0
1 30 C Q5' 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 U Q5' 48 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.063 0 0
1 32 G Q2 28 no 100.0 99.9 4.602 4.605 0.003 3 0 no 0.116 0 0
1 32 G Q5' 25 no 100.0 97.0 0.151 0.156 0.005 4 1 no 0.079 0 0
1 34 C Q4 10 no 100.0 99.4 5.873 5.906 0.033 8 0 no 0.258 0 0
1 34 C Q5' 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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