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 |
|
|
637271 |
6hyk   |
34321 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hyk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_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 0.259
_Stereo_assign_list.Total_e_high_states 63.380
_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 52 no 100.0 100.0 2.146 2.146 0.000 1 0 no 0.000 0 0
1 1 G Q5' 26 no 70.0 95.5 0.021 0.022 0.001 2 0 no 0.038 0 0
1 2 G Q2 51 no 100.0 100.0 0.716 0.716 0.000 1 0 no 0.000 0 0
1 2 G Q5' 25 no 100.0 100.0 0.115 0.115 0.000 2 0 no 0.008 0 0
1 3 C Q4 50 no 100.0 100.0 2.296 2.296 0.000 1 0 no 0.008 0 0
1 3 C Q5' 24 no 100.0 100.0 0.116 0.116 0.000 2 0 no 0.000 0 0
1 4 A Q5' 23 no 100.0 99.5 0.289 0.290 0.002 2 0 no 0.049 0 0
1 4 A Q6 49 no 100.0 99.8 2.101 2.105 0.004 1 0 no 0.069 0 0
1 5 C Q4 11 no 100.0 100.0 4.980 4.980 0.000 3 0 no 0.028 0 0
1 5 C Q5' 22 no 100.0 98.2 0.291 0.297 0.005 2 0 no 0.070 0 0
1 6 G Q5' 21 yes 100.0 100.0 0.145 0.145 0.000 2 0 no 0.000 0 0
1 7 G Q5' 20 no 60.0 13.2 0.016 0.123 0.107 2 0 no 0.644 0 3
1 8 U Q5' 7 no 100.0 79.4 0.186 0.234 0.048 5 2 no 0.271 0 0
1 9 G Q2 48 no 100.0 99.6 2.527 2.538 0.011 1 0 no 0.112 0 0
1 9 G Q5' 8 no 100.0 99.9 0.892 0.893 0.001 4 1 no 0.037 0 0
1 10 A Q5' 2 no 100.0 99.3 1.697 1.710 0.013 7 1 no 0.119 0 0
1 10 A Q6 47 no 100.0 99.9 2.478 2.480 0.002 1 0 no 0.056 0 0
1 11 U Q5' 46 no 100.0 96.7 0.218 0.225 0.008 1 0 no 0.105 0 0
1 12 G Q2 45 no 100.0 100.0 2.118 2.118 0.000 1 0 no 0.000 0 0
1 12 G Q5' 19 no 100.0 99.0 0.290 0.293 0.003 2 0 no 0.120 0 0
1 13 A Q5' 18 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.149 0 0
1 13 A Q6 44 no 100.0 99.9 3.176 3.178 0.002 1 0 no 0.057 0 0
1 14 C Q4 5 no 100.0 100.0 4.316 4.316 0.000 5 0 no 0.029 0 0
1 14 C Q5' 17 no 100.0 100.0 0.043 0.043 0.000 2 0 no 0.213 0 0
1 15 C Q4 4 no 100.0 100.0 3.410 3.411 0.001 5 0 no 0.040 0 0
1 15 C Q5' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 U Q5' 15 no 100.0 99.9 2.048 2.051 0.003 2 0 no 0.084 0 0
1 17 U Q5' 3 no 100.0 99.7 0.915 0.919 0.003 6 1 no 0.064 0 0
1 18 C Q4 1 no 100.0 99.9 4.754 4.757 0.003 8 3 no 0.064 0 0
1 18 C Q5' 6 no 100.0 100.0 2.294 2.295 0.001 5 1 no 0.039 0 0
1 19 G Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 20 G Q2 43 no 100.0 100.0 1.742 1.742 0.000 1 0 no 0.000 0 0
1 20 G Q5' 14 no 100.0 99.1 0.306 0.309 0.003 2 0 no 0.068 0 0
1 21 G Q2 42 no 100.0 100.0 1.752 1.752 0.000 1 0 no 0.000 0 0
1 21 G Q5' 13 no 100.0 81.2 0.046 0.057 0.011 2 0 no 0.118 0 0
1 22 U Q5' 41 no 100.0 100.0 0.014 0.014 0.000 1 0 no 0.128 0 0
1 23 C Q4 10 no 100.0 100.0 3.482 3.482 0.000 3 0 no 0.020 0 0
1 23 C Q5' 40 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 24 U Q5' 39 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.133 0 0
1 25 G Q2 38 no 100.0 100.0 1.930 1.930 0.000 1 0 no 0.000 0 0
1 25 G Q5' 9 no 100.0 98.8 1.644 1.664 0.020 4 2 no 0.155 0 0
1 26 A Q5' 37 no 100.0 100.0 0.376 0.376 0.000 1 0 no 0.016 0 0
1 26 A Q6 36 no 100.0 100.0 0.219 0.219 0.000 1 0 no 0.000 0 0
1 27 G Q2 35 no 100.0 100.0 0.514 0.514 0.000 1 0 no 0.000 0 0
1 27 G Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 U Q5' 33 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.072 0 0
1 29 G Q2 32 no 100.0 100.0 0.915 0.915 0.000 1 0 no 0.000 0 0
1 29 G Q5' 12 no 100.0 96.5 0.174 0.180 0.006 2 0 no 0.088 0 0
1 30 C Q4 31 no 100.0 99.9 2.093 2.094 0.001 1 0 no 0.047 0 0
1 30 C Q5' 30 no 100.0 100.0 0.143 0.143 0.000 1 0 no 0.000 0 0
1 31 C Q4 29 no 100.0 100.0 3.041 3.041 0.000 1 0 no 0.012 0 0
1 31 C Q5' 28 no 100.0 100.0 0.084 0.084 0.000 1 0 no 0.000 0 0
stop_
save_
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