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 |
|
|
423971 |
2flg   |
7010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2flg
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.076
_Stereo_assign_list.Total_e_high_states 66.724
_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 4 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 6 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 11 no 100.0 99.9 1.226 1.227 0.001 13 0 no 0.051 0 0
1 9 LYS QG 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 10 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 11 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 CYS QB 6 no 100.0 100.0 6.514 6.516 0.002 16 10 no 0.064 0 0
1 13 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QD 14 no 100.0 99.5 6.866 6.898 0.032 12 7 no 0.239 0 0
1 13 PRO QG 32 no 100.0 100.0 0.367 0.367 0.000 5 3 no 0.000 0 0
1 14 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 ASN QB 17 no 100.0 100.0 1.859 1.860 0.000 9 3 no 0.035 0 0
1 15 ASN QD 18 no 100.0 100.0 3.252 3.252 0.000 9 4 no 0.035 0 0
1 16 SER QB 4 no 100.0 100.0 5.078 5.080 0.002 19 5 no 0.064 0 0
1 17 GLY QA 25 no 100.0 100.0 0.371 0.371 0.000 7 5 no 0.015 0 0
1 18 CYS QB 12 no 100.0 100.0 4.397 4.398 0.001 13 4 no 0.055 0 0
1 20 ARG QB 9 no 100.0 100.0 1.206 1.206 0.000 14 3 no 0.000 0 0
1 20 ARG QD 5 no 100.0 100.0 0.509 0.509 0.000 16 5 no 0.020 0 0
1 20 ARG QG 7 no 100.0 100.0 1.493 1.493 0.000 15 0 no 0.017 0 0
1 22 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 22 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 24 GLU QB 28 no 100.0 100.0 0.933 0.934 0.000 6 0 no 0.015 0 0
1 24 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QB 13 no 100.0 100.0 0.965 0.965 0.000 12 0 no 0.000 0 0
1 25 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 CYS QB 10 no 100.0 100.0 0.018 0.018 0.000 14 7 no 0.130 0 0
1 29 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 CYS QB 22 no 100.0 86.7 0.020 0.023 0.003 8 1 no 0.156 0 0
1 31 LEU QB 3 no 100.0 100.0 0.499 0.500 0.000 21 7 no 0.042 0 0
1 31 LEU QD 2 no 100.0 100.0 18.685 18.685 0.000 29 10 no 0.022 0 0
1 32 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASN QB 15 no 100.0 100.0 0.074 0.075 0.000 11 0 no 0.025 0 0
1 33 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 34 TYR QB 8 no 95.0 74.1 0.082 0.111 0.029 14 1 no 0.156 0 0
1 36 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 36 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 37 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0
1 38 GLY QA 20 no 100.0 100.0 0.446 0.446 0.000 8 0 no 0.036 0 0
1 40 LYS QB 24 no 100.0 100.0 0.916 0.916 0.000 7 0 no 0.087 0 0
1 41 CYS QB 16 no 100.0 99.8 0.615 0.616 0.001 10 1 no 0.084 0 0
1 42 VAL QG 1 no 100.0 100.0 8.258 8.258 0.001 34 2 no 0.056 0 0
1 43 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 44 ASN QB 19 no 100.0 100.0 1.997 1.997 0.000 8 0 no 0.025 0 0
1 44 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 46 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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