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 |
|
|
469296 |
2adt   |
6652 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2adt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 20
_Stereo_assign_list.Total_e_low_states 0.176
_Stereo_assign_list.Total_e_high_states 142.207
_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 2 G Q2 52 no 100.0 100.0 2.723 2.723 0.001 1 0 no 0.058 0 0
1 3 G Q2 51 no 100.0 99.8 2.099 2.104 0.005 1 0 no 0.084 0 0
1 4 A Q6 8 no 100.0 100.0 4.233 4.234 0.001 6 0 no 0.055 0 0
1 6 A Q6 6 no 100.0 99.9 2.496 2.499 0.003 7 0 no 0.093 0 0
1 8 G Q2 4 no 100.0 99.8 4.935 4.943 0.008 10 0 no 0.187 0 0
1 9 G Q2 42 no 100.0 99.9 1.966 1.967 0.001 2 0 no 0.058 0 0
1 10 A Q6 18 no 100.0 100.0 3.917 3.918 0.001 5 0 no 0.065 0 0
1 11 A Q6 17 no 100.0 99.8 2.594 2.600 0.006 5 0 no 0.102 0 0
1 12 G Q2 38 no 100.0 99.9 2.630 2.634 0.003 3 0 no 0.081 0 0
1 13 A Q6 28 no 100.0 100.0 4.284 4.285 0.001 4 0 no 0.062 0 0
1 14 A Q6 37 no 100.0 99.9 3.207 3.209 0.002 3 0 no 0.087 0 0
1 15 C Q4 27 no 100.0 100.0 3.092 3.093 0.001 4 0 no 0.063 0 0
1 16 C Q4 36 no 100.0 99.9 2.462 2.465 0.003 3 0 no 0.088 0 0
1 19 G Q2 35 no 100.0 100.0 2.217 2.218 0.001 3 0 no 0.069 0 0
1 20 G Q2 26 no 100.0 99.8 0.624 0.626 0.002 4 0 no 0.084 0 0
1 21 A Q6 50 no 100.0 99.9 1.550 1.551 0.001 1 0 no 0.074 0 0
1 23 A Q6 41 no 100.0 98.4 1.894 1.926 0.031 2 0 no 0.202 0 0
1 24 C Q4 3 no 100.0 100.0 3.603 3.603 0.000 10 0 no 0.034 0 0
1 27 G Q2 49 no 100.0 99.9 1.059 1.060 0.001 1 0 no 0.056 0 0
1 28 G Q2 34 no 100.0 99.9 2.522 2.524 0.001 3 0 no 0.095 0 0
1 31 C Q4 16 no 100.0 100.0 3.896 3.897 0.001 5 0 no 0.044 0 0
1 34 C Q4 25 no 100.0 100.0 2.336 2.337 0.001 4 0 no 0.052 0 0
1 35 C Q4 24 no 100.0 100.0 3.695 3.696 0.001 4 0 no 0.064 0 0
1 38 A Q6 48 no 100.0 100.0 1.277 1.277 0.000 1 0 no 0.030 0 0
1 41 C Q4 15 no 100.0 100.0 3.190 3.190 0.000 5 0 no 0.040 0 0
1 42 C Q4 14 no 100.0 100.0 4.065 4.066 0.001 5 0 no 0.059 0 0
2 2 G Q2 47 no 100.0 100.0 2.720 2.721 0.001 1 0 no 0.048 0 0
2 3 G Q2 46 no 100.0 99.8 2.083 2.088 0.005 1 0 no 0.097 0 0
2 4 A Q6 7 no 100.0 100.0 3.873 3.874 0.001 6 0 no 0.055 0 0
2 6 A Q6 5 no 100.0 99.9 2.576 2.579 0.003 7 0 no 0.092 0 0
2 8 G Q2 2 no 100.0 99.8 5.106 5.115 0.009 10 0 no 0.157 0 0
2 9 G Q2 40 no 100.0 99.9 2.035 2.037 0.002 2 0 no 0.101 0 0
2 10 A Q6 13 no 100.0 99.9 3.474 3.476 0.002 5 0 no 0.102 0 0
2 11 A Q6 12 no 100.0 99.7 2.360 2.368 0.008 5 0 no 0.203 0 0
2 12 G Q2 33 no 100.0 99.5 2.137 2.146 0.010 3 0 no 0.217 0 0
2 13 A Q6 23 no 100.0 99.9 4.118 4.121 0.003 4 0 no 0.094 0 0
2 14 A Q6 32 no 100.0 99.9 3.583 3.586 0.004 3 0 no 0.147 0 0
2 15 C Q4 22 no 100.0 100.0 2.541 2.542 0.001 4 0 no 0.070 0 0
2 16 C Q4 31 no 100.0 99.8 2.474 2.480 0.006 3 0 no 0.112 0 0
2 19 G Q2 30 no 100.0 99.9 1.994 1.995 0.001 3 0 no 0.068 0 0
2 20 G Q2 21 no 100.0 99.8 0.584 0.586 0.001 4 0 no 0.072 0 0
2 21 A Q6 45 no 100.0 99.9 1.399 1.401 0.002 1 0 no 0.121 0 0
2 23 A Q6 39 no 100.0 98.4 1.886 1.917 0.031 2 0 no 0.208 0 0
2 24 C Q4 1 no 100.0 100.0 3.178 3.179 0.000 10 0 no 0.037 0 0
2 27 G Q2 44 no 100.0 100.0 0.981 0.981 0.000 1 0 no 0.032 0 0
2 28 G Q2 29 no 100.0 99.9 2.305 2.307 0.001 3 0 no 0.092 0 0
2 31 C Q4 11 no 100.0 99.9 3.271 3.275 0.004 5 0 no 0.167 0 0
2 34 C Q4 20 no 100.0 99.9 2.409 2.410 0.002 4 0 no 0.098 0 0
2 35 C Q4 19 no 100.0 100.0 3.797 3.798 0.002 4 0 no 0.063 0 0
2 38 A Q6 43 no 100.0 100.0 1.341 1.341 0.000 1 0 no 0.008 0 0
2 41 C Q4 10 no 100.0 100.0 3.188 3.188 0.001 5 0 no 0.059 0 0
2 42 C Q4 9 no 100.0 100.0 4.051 4.053 0.001 5 0 no 0.064 0 0
stop_
save_
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