NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379303 |
1hvw   |
4937 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hvw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.079
_Stereo_assign_list.Total_e_high_states 12.789
_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 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QB 25 no 100.0 90.7 0.067 0.074 0.007 2 0 no 0.100 0 0
1 3 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 6 GLN QB 4 no 100.0 100.0 0.706 0.706 0.000 9 0 no 0.025 0 0
1 6 GLN QG 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 7 PRO QB 23 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.082 0 0
1 7 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 CYS QB 5 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.095 0 0
1 9 PRO QB 21 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 9 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QG 15 no 100.0 60.1 3.040 5.059 2.019 4 0 yes 1.568 20 20
1 11 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 11 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.018 0 0
1 12 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 CYS QB 1 no 100.0 99.6 1.998 2.006 0.008 13 0 no 0.079 0 0
1 15 CYS QB 10 no 100.0 98.5 0.780 0.791 0.012 6 0 no 0.086 0 0
1 16 SER QB 13 no 100.0 99.1 0.483 0.488 0.004 5 0 no 0.060 0 0
1 17 GLN QB 18 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 18 SER QB 6 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 22 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 23 ARG QB 8 no 100.0 94.7 0.239 0.253 0.013 6 0 no 0.120 0 0
1 24 CYS QB 2 no 100.0 99.8 2.392 2.398 0.006 10 0 no 0.095 0 0
1 25 ASP QB 3 no 100.0 99.7 1.000 1.003 0.003 10 4 no 0.095 0 0
stop_
save_
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