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 |
|
|
529689 |
2lo2   |
18191 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lo2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.4
_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 0.307
_Stereo_assign_list.Total_e_high_states 74.672
_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 3 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 GLN QE 41 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 4 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 6 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QB 26 no 100.0 99.7 1.758 1.762 0.005 12 2 no 0.131 0 0
1 8 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 8 GLN QG 21 no 70.0 100.0 0.519 0.520 0.000 14 3 no 0.043 0 0
1 9 TYR QB 8 no 30.0 46.6 0.005 0.010 0.005 28 5 no 0.132 0 0
1 10 ILE QG 17 yes 80.0 88.7 0.796 0.898 0.102 17 0 no 0.728 0 3
1 11 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 CYS QB 7 no 100.0 99.8 3.331 3.336 0.006 29 6 no 0.123 0 0
1 13 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 14 ASN QB 13 no 100.0 99.2 4.738 4.774 0.037 21 9 no 0.256 0 0
1 15 CYS QB 28 no 100.0 99.6 0.643 0.645 0.002 10 2 no 0.081 0 0
1 16 GLY QA 24 no 100.0 100.0 0.006 0.006 0.000 13 1 no 0.123 0 0
1 17 ARG QB 15 no 55.0 81.6 0.011 0.013 0.002 19 6 no 0.081 0 0
1 18 ASP QB 11 no 100.0 97.4 1.444 1.483 0.038 22 6 no 0.210 0 0
1 19 VAL QG 1 no 100.0 99.8 17.463 17.497 0.034 74 30 no 0.210 0 0
1 20 SER QB 4 no 55.0 99.3 0.198 0.199 0.001 38 11 no 0.138 0 0
1 22 ASN QB 20 no 100.0 99.9 0.745 0.746 0.001 15 1 no 0.068 0 0
1 23 ARG QB 9 no 35.0 98.1 0.089 0.091 0.002 26 9 no 0.076 0 0
1 24 LEU QB 10 no 100.0 100.0 0.781 0.781 0.000 25 8 no 0.000 0 0
1 24 LEU QD 3 no 100.0 99.8 14.736 14.772 0.036 40 15 no 0.256 0 0
1 27 HIS QB 5 no 100.0 8.1 0.001 0.009 0.008 34 10 no 0.116 0 0
1 28 LEU QB 19 no 100.0 99.8 2.960 2.967 0.007 16 6 no 0.174 0 0
1 28 LEU QD 2 no 100.0 99.9 7.391 7.401 0.010 41 17 no 0.121 0 0
1 29 GLN QB 27 no 100.0 100.0 1.406 1.406 0.000 12 3 no 0.000 0 0
1 29 GLN QE 31 no 80.0 99.9 0.586 0.587 0.001 9 6 no 0.061 0 0
1 29 GLN QG 16 no 20.0 99.9 0.199 0.199 0.000 18 5 no 0.044 0 0
1 30 ARG QB 18 no 25.0 99.2 0.020 0.020 0.000 16 0 no 0.038 0 0
1 31 CYS QB 6 no 100.0 100.0 1.281 1.282 0.001 31 4 no 0.073 0 0
1 32 LEU QB 12 no 100.0 99.7 1.974 1.981 0.007 21 8 no 0.174 0 0
1 32 LEU QD 14 no 100.0 100.0 9.790 9.791 0.002 21 11 no 0.159 0 0
1 33 SER QB 30 no 65.0 99.8 0.742 0.743 0.001 9 2 no 0.105 0 0
1 34 ARG QB 22 no 100.0 100.0 0.000 0.000 0.000 13 0 no 0.013 0 0
1 34 ARG QG 23 no 100.0 99.9 0.752 0.753 0.001 13 1 no 0.105 0 0
1 35 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
stop_
save_
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