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 |
|
|
633150 |
6e5k   |
30499 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e5k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 20.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.435
_Stereo_assign_list.Total_e_high_states 41.441
_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 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 4 CYS QB 15 no 60.0 17.5 0.357 2.037 1.680 7 0 yes 2.118 7 10
1 5 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 LEU QB 2 yes 100.0 77.2 1.930 2.499 0.569 21 10 yes 1.221 2 9
1 7 LEU QD 1 no 100.0 51.8 2.718 5.248 2.530 27 6 yes 1.817 11 15
1 8 LYS QG 17 no 40.0 20.2 0.029 0.145 0.116 7 3 no 0.494 0 0
1 10 ARG QB 9 yes 100.0 99.7 1.757 1.762 0.004 11 4 no 0.043 0 0
1 10 ARG QG 14 yes 100.0 99.6 0.329 0.331 0.001 7 0 no 0.094 0 0
1 11 TYR QB 3 no 100.0 69.4 7.079 10.201 3.122 19 3 yes 2.533 8 18
1 13 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 CYS QB 5 yes 100.0 73.1 1.709 2.337 0.629 15 4 yes 1.110 2 4
1 15 GLU QG 21 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.050 0 0
1 17 ARG QB 6 no 100.0 48.9 0.040 0.081 0.041 14 3 no 0.419 0 0
1 17 ARG QG 8 no 100.0 76.1 0.092 0.120 0.029 11 1 no 0.781 0 1
1 18 CYS QB 11 no 100.0 86.8 2.234 2.574 0.340 9 1 no 0.917 0 3
1 19 ASP QB 18 no 90.0 97.2 0.287 0.295 0.008 6 2 no 0.213 0 0
1 21 PRO QB 20 no 100.0 100.0 0.006 0.006 0.000 6 4 no 0.079 0 0
1 21 PRO QD 7 yes 100.0 91.2 0.239 0.262 0.023 13 6 no 0.218 0 0
1 21 PRO QG 13 no 100.0 97.6 0.241 0.247 0.006 8 6 no 0.079 0 0
1 23 TYR QB 4 no 100.0 73.2 8.348 11.408 3.060 18 2 yes 2.146 10 12
1 24 GLU QB 10 no 100.0 71.9 0.701 0.975 0.275 9 0 no 0.961 0 3
1 26 HIS QB 12 no 100.0 100.0 0.710 0.710 0.000 8 0 no 0.000 0 0
1 27 CYS QB 22 no 90.0 100.0 0.202 0.202 0.000 4 0 no 0.000 0 0
stop_
save_
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