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 |
|
|
619017 |
5y0h   |
36105 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y0h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 13.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.003
_Stereo_assign_list.Total_e_high_states 22.253
_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 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 TRP QB 5 yes 100.0 95.0 0.364 0.383 0.019 12 1 no 0.198 0 0
1 5 ASN QD 16 no 100.0 100.0 0.028 0.028 0.000 3 0 no 0.640 0 1
1 6 VAL QG 22 no 10.0 29.5 0.046 0.157 0.111 1 1 yes 1.065 1 1
1 7 CYS QB 7 no 100.0 99.8 2.430 2.434 0.004 10 2 no 0.158 0 0
1 8 VAL QG 2 no 100.0 99.9 2.673 2.676 0.003 14 3 no 0.096 0 0
1 9 TYR QB 6 yes 100.0 99.7 2.849 2.857 0.008 10 0 no 0.115 0 0
1 10 ARG QB 9 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.061 0 0
1 10 ARG QG 12 no 35.0 95.3 0.067 0.070 0.003 6 2 no 0.180 0 0
1 11 ASN QB 10 no 25.0 37.9 0.005 0.013 0.008 6 1 no 0.218 0 0
1 11 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 GLY QA 13 no 100.0 100.0 0.816 0.816 0.000 5 0 no 0.031 0 0
1 13 VAL QG 17 no 80.0 64.1 0.505 0.788 0.283 3 1 no 0.914 0 8
1 14 ARG QB 3 no 95.0 99.8 0.253 0.253 0.000 13 2 no 0.089 0 0
1 14 ARG QG 4 no 100.0 100.0 0.629 0.629 0.000 13 5 no 0.000 0 0
1 15 VAL QG 1 no 90.0 94.1 7.310 7.772 0.461 15 4 yes 1.859 3 7
1 16 CYS QB 8 yes 100.0 99.8 3.178 3.184 0.006 8 0 no 0.128 0 0
1 17 HIS QB 11 no 100.0 63.6 0.050 0.078 0.028 6 2 no 0.338 0 0
1 18 ARG QB 20 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ARG QG 19 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.201 0 0
1 19 ARG QB 14 no 40.0 44.6 0.039 0.087 0.048 5 1 no 0.800 0 3
1 19 ARG QG 15 no 60.0 16.0 0.004 0.023 0.019 4 0 no 0.627 0 1
stop_
save_
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