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 |
|
|
584390 |
2mix   |
19697 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mix
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.649
_Stereo_assign_list.Total_e_high_states 21.038
_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 ARG QB 15 no 80.0 76.4 0.161 0.211 0.050 5 3 no 0.088 0 0
1 2 ARG QD 11 yes 80.0 70.8 1.555 2.195 0.641 6 3 yes 1.585 2 4
1 2 ARG QG 3 no 70.0 31.0 0.331 1.068 0.737 11 4 yes 1.596 3 3
1 3 ILE QG 1 yes 100.0 90.8 0.762 0.839 0.078 16 0 no 0.219 0 0
1 4 CYS QB 9 no 100.0 93.1 3.474 3.730 0.256 7 1 yes 1.166 1 4
1 5 CYS QB 14 no 60.0 71.6 0.826 1.154 0.328 5 1 no 0.986 0 2
1 6 GLY QA 22 no 100.0 95.6 0.023 0.024 0.001 4 0 no 0.313 0 0
1 7 CYS QB 8 yes 100.0 99.3 0.381 0.384 0.003 7 0 no 0.123 0 0
1 8 TYR QB 21 no 100.0 92.4 0.239 0.259 0.020 4 0 no 0.146 0 0
1 9 TRP QB 5 yes 100.0 99.6 0.573 0.575 0.002 8 0 no 0.067 0 0
1 10 ASN QB 6 no 50.0 89.5 0.071 0.080 0.008 8 2 no 0.285 0 0
1 11 GLY QA 7 no 100.0 99.4 1.920 1.932 0.012 7 0 no 0.122 0 0
1 12 SER QB 25 no 50.0 33.3 0.015 0.044 0.029 2 0 no 0.315 0 0
1 13 LYS QB 4 no 50.0 42.6 0.758 1.778 1.020 10 5 yes 1.884 4 5
1 13 LYS QD 17 yes 90.0 64.1 0.483 0.753 0.270 5 4 yes 1.087 1 2
1 13 LYS QE 24 no 60.0 35.9 0.168 0.469 0.301 4 4 no 0.992 0 2
1 13 LYS QG 16 no 50.0 49.7 0.057 0.115 0.058 5 4 no 0.619 0 1
1 14 ASP QB 13 no 80.0 38.3 0.037 0.096 0.059 5 0 no 0.606 0 3
1 15 VAL QG 2 no 100.0 94.7 3.519 3.717 0.198 14 3 yes 1.175 1 2
1 16 CYS QB 20 no 40.0 33.7 0.079 0.235 0.156 4 0 no 0.474 0 0
1 17 SER QB 19 no 80.0 93.4 0.011 0.012 0.001 4 0 no 0.183 0 0
1 18 GLN QB 23 no 80.0 70.6 0.311 0.441 0.129 4 2 no 0.731 0 2
1 18 GLN QG 10 no 100.0 75.6 0.498 0.660 0.161 6 2 no 0.731 0 2
1 19 SER QB 12 no 60.0 79.0 0.054 0.068 0.014 5 0 no 0.137 0 0
1 20 CYS QB 18 no 70.0 40.8 0.081 0.200 0.118 4 0 no 0.704 0 3
stop_
save_
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