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 |
|
|
556178 |
2loc   |
18206 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2loc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 47.8
_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 0.803
_Stereo_assign_list.Total_e_high_states 10.127
_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 GLU QG 10 no 90.0 52.0 0.004 0.007 0.003 12 0 no 0.168 0 0
1 4 ARG QB 6 yes 100.0 99.1 1.849 1.865 0.016 15 0 no 0.157 0 0
1 4 ARG QG 4 no 60.0 92.9 0.102 0.110 0.008 17 1 no 0.764 0 4
1 5 CYS QB 11 no 10.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 6 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 LYS QB 16 yes 85.0 99.1 0.159 0.160 0.001 9 2 no 0.135 0 0
1 8 ASN QB 5 yes 100.0 95.5 0.109 0.114 0.005 16 8 no 0.107 0 0
1 8 ASN QD 1 no 100.0 81.8 3.164 3.870 0.706 21 13 no 0.764 0 4
1 9 GLY QA 21 yes 100.0 98.7 0.698 0.707 0.010 6 0 no 0.145 0 0
1 11 ARG QB 7 yes 100.0 96.2 0.606 0.630 0.024 14 4 no 0.152 0 0
1 11 ARG QG 14 no 100.0 98.6 0.082 0.083 0.001 10 0 no 0.339 0 0
1 12 GLY QA 15 no 5.0 100.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 13 CYS QB 19 yes 95.0 97.3 0.309 0.317 0.008 7 0 no 0.144 0 0
1 14 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 18 yes 95.0 98.6 0.118 0.120 0.002 7 0 no 0.090 0 0
1 17 CYS QB 9 no 100.0 95.2 0.018 0.019 0.001 13 2 no 0.106 0 0
1 18 ARG QB 8 yes 100.0 99.4 0.521 0.524 0.003 13 0 no 0.106 0 0
1 19 ASP QB 13 no 100.0 99.2 0.052 0.052 0.000 10 0 no 0.337 0 0
1 20 HIS QB 2 yes 100.0 99.1 0.453 0.457 0.004 19 0 no 0.101 0 0
1 21 SER QB 3 yes 100.0 99.1 0.303 0.306 0.003 18 6 no 0.118 0 0
1 22 ARG QB 12 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.256 0 0
1 23 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 CYS QB 17 yes 100.0 99.0 0.775 0.783 0.008 8 0 no 0.139 0 0
stop_
save_
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