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 |
|
|
386029 |
1lc6   |
5371 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lc6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 40
_Stereo_assign_list.Total_e_low_states 0.040
_Stereo_assign_list.Total_e_high_states 37.378
_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 40 no 100.0 100.0 2.422 2.422 0.000 1 0 no 0.000 0 0
1 1 G Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 G Q2 29 no 100.0 100.0 2.164 2.164 0.000 3 0 no 0.013 0 0
1 2 G Q5' 8 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 3 U Q5' 14 no 100.0 99.9 0.493 0.493 0.000 5 0 no 0.049 0 0
1 4 U Q5' 13 no 100.0 4.9 0.000 0.000 0.000 5 0 no 0.034 0 0
1 5 C Q4 22 no 100.0 100.0 2.378 2.378 0.000 4 0 no 0.016 0 0
1 5 C Q5' 12 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.050 0 0
1 6 C Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 C Q4 21 no 100.0 99.9 0.767 0.768 0.001 4 0 no 0.041 0 0
1 7 C Q5' 7 no 100.0 100.0 2.754 2.754 0.000 6 0 no 0.021 0 0
1 8 C Q4 11 no 100.0 99.9 2.178 2.181 0.003 5 0 no 0.056 0 0
1 8 C Q5' 6 no 100.0 99.6 0.059 0.059 0.000 6 0 no 0.043 0 0
1 9 U Q5' 5 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 G Q2 33 no 100.0 99.8 1.670 1.673 0.003 2 0 no 0.133 0 0
1 10 G Q5' 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 C Q5' 27 no 60.0 100.0 0.032 0.032 0.000 3 0 no 0.002 0 0
1 12 A Q5' 26 no 12.5 97.2 0.025 0.026 0.001 3 0 no 0.094 0 0
1 13 U Q5' 32 no 42.5 98.6 0.058 0.059 0.001 2 0 no 0.091 0 0
1 14 A Q5' 31 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 14 A Q6 39 no 87.5 92.2 0.075 0.081 0.006 1 0 no 0.312 0 0
1 15 A Q5' 2 no 100.0 99.8 1.085 1.087 0.002 7 2 no 0.098 0 0
1 15 A Q6 25 no 100.0 99.9 3.156 3.157 0.002 3 0 no 0.069 0 0
1 16 G Q2 30 no 100.0 99.6 0.296 0.297 0.001 2 0 no 0.055 0 0
1 16 G Q5' 20 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 17 G Q2 38 no 100.0 100.0 1.583 1.583 0.000 1 0 no 0.047 0 0
1 17 G Q5' 24 no 100.0 99.0 0.351 0.355 0.003 3 0 no 0.343 0 0
1 18 A Q5' 4 no 10.0 83.6 0.022 0.026 0.004 6 0 no 0.170 0 0
1 18 A Q6 37 no 100.0 99.8 0.415 0.416 0.001 1 0 no 0.056 0 0
1 19 U Q5' 19 no 97.5 30.8 0.000 0.001 0.001 4 0 no 0.041 0 0
1 20 G Q2 18 no 100.0 100.0 2.656 2.656 0.000 4 0 no 0.022 0 0
1 20 G Q5' 17 no 100.0 99.9 0.860 0.861 0.001 4 0 no 0.053 0 0
1 21 A Q5' 23 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.055 0 0
1 21 A Q6 1 no 100.0 100.0 4.566 4.566 0.000 7 0 no 0.018 0 0
1 22 A Q5' 10 no 100.0 99.3 0.825 0.831 0.006 5 0 no 0.102 0 0
1 22 A Q6 3 no 100.0 100.0 1.820 1.821 0.000 6 0 no 0.031 0 0
1 23 C Q4 16 no 100.0 100.0 1.093 1.094 0.000 4 0 no 0.034 0 0
1 23 C Q5' 9 no 100.0 99.9 0.420 0.421 0.000 5 0 no 0.044 0 0
1 24 C Q4 36 no 100.0 100.0 3.114 3.115 0.000 1 0 no 0.043 0 0
1 24 C Q5' 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0
stop_
save_
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