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 |
|
|
567996 |
2lzy   |
18784 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lzy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 52.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.258
_Stereo_assign_list.Total_e_high_states 64.123
_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 2 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 CYS QB 39 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.047 0 0
1 4 PRO QD 7 yes 100.0 99.9 4.030 4.033 0.003 15 4 no 0.051 0 0
1 4 PRO QG 10 yes 100.0 89.8 3.894 4.336 0.442 12 3 no 0.057 0 0
1 5 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 13 no 100.0 99.4 0.046 0.046 0.000 10 0 no 0.274 0 0
1 8 GLU QB 12 yes 100.0 100.0 0.790 0.790 0.000 10 0 no 0.007 0 0
1 9 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 GLN QE 28 no 100.0 100.0 1.639 1.639 0.000 6 4 no 0.009 0 0
1 9 GLN QG 31 yes 100.0 99.9 1.877 1.878 0.001 4 0 no 0.037 0 0
1 11 ASP QB 9 yes 100.0 100.0 0.599 0.599 0.000 12 1 no 0.006 0 0
1 12 VAL QG 4 yes 100.0 88.5 4.875 5.509 0.633 18 4 no 0.018 0 0
1 13 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 15 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 CYS QB 11 yes 100.0 100.0 2.608 2.608 0.000 12 4 no 0.028 0 0
1 18 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 40 yes 100.0 100.0 1.034 1.034 0.000 1 0 no 0.000 0 0
1 19 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 29 yes 100.0 100.0 0.665 0.665 0.000 5 3 no 0.000 0 0
1 21 LEU QB 8 yes 100.0 88.6 1.784 2.014 0.229 13 7 no 0.004 0 0
1 21 LEU QD 2 no 100.0 92.9 22.037 23.721 1.684 27 9 no 0.031 0 0
1 23 CYS QB 16 yes 100.0 99.6 0.719 0.722 0.003 8 0 no 0.059 0 0
1 24 ILE QG 6 yes 100.0 99.7 4.077 4.088 0.011 15 2 no 0.095 0 0
1 25 PRO QB 24 yes 100.0 100.0 0.669 0.669 0.000 6 0 no 0.000 0 0
1 25 PRO QD 18 yes 100.0 99.0 0.326 0.330 0.003 8 2 no 0.062 0 0
1 25 PRO QG 27 yes 100.0 100.0 0.643 0.644 0.000 6 2 no 0.018 0 0
1 26 GLY QA 22 no 100.0 100.0 0.016 0.016 0.000 7 1 no 0.130 0 0
1 27 ASP QB 33 no 100.0 100.0 0.035 0.035 0.000 3 0 no 0.197 0 0
1 28 PRO QB 15 yes 100.0 99.9 0.256 0.257 0.000 9 3 no 0.018 0 0
1 28 PRO QD 21 no 100.0 100.0 0.017 0.017 0.000 7 0 no 0.135 0 0
1 28 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 29 TYR QB 26 yes 100.0 100.0 0.353 0.353 0.000 6 1 no 0.000 0 0
1 30 GLY QA 1 no 100.0 61.2 1.407 2.300 0.893 27 7 yes 0.564 0 24
1 31 ILE QG 5 yes 100.0 75.4 0.759 1.006 0.248 17 5 no 0.000 0 0
1 32 CYS QB 14 yes 100.0 100.0 1.296 1.297 0.000 10 1 no 0.022 0 0
1 33 TYR QB 3 yes 100.0 97.0 3.234 3.335 0.101 18 2 no 0.028 0 0
1 34 ILE QG 17 yes 100.0 99.1 0.179 0.180 0.002 8 1 no 0.041 0 0
1 35 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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