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 |
|
|
561739 |
2lsq   |
18440 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 13.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.294
_Stereo_assign_list.Total_e_high_states 75.934
_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 CYS QB 13 no 100.0 58.6 1.204 2.055 0.851 4 0 yes 0.988 0 20
1 3 TRP QB 4 no 100.0 47.3 4.320 9.129 4.809 7 1 yes 2.229 20 20
1 4 ARG QB 9 no 100.0 100.0 0.617 0.617 0.000 5 2 no 0.019 0 0
1 4 ARG QG 20 no 90.0 78.9 0.000 0.000 0.000 2 0 no 0.042 0 0
1 6 GLU QB 19 no 100.0 98.1 0.100 0.102 0.002 2 0 no 0.070 0 0
1 6 GLU QG 15 no 40.0 94.6 0.009 0.010 0.001 3 0 no 0.046 0 0
1 7 SER QB 3 no 100.0 99.9 6.962 6.969 0.007 9 2 no 0.133 0 0
1 9 GLU QB 12 no 100.0 100.0 0.464 0.464 0.000 4 0 no 0.007 0 0
1 11 ARG QG 7 no 100.0 97.7 0.811 0.830 0.019 6 0 no 0.144 0 0
1 12 ARG QG 11 no 100.0 95.6 0.138 0.144 0.006 4 0 no 0.312 0 0
1 15 ASN QB 8 no 100.0 96.3 0.287 0.298 0.011 5 2 no 0.144 0 0
1 15 ASN QD 21 no 100.0 100.0 0.005 0.005 0.000 2 2 no 0.000 0 0
1 16 ASP QB 5 no 100.0 99.8 4.234 4.245 0.010 7 2 no 0.130 0 0
1 17 PRO QB 23 no 100.0 98.1 0.701 0.715 0.014 1 0 no 0.152 0 0
1 17 PRO QD 14 no 100.0 100.0 0.024 0.024 0.000 3 0 no 0.000 0 0
1 17 PRO QG 22 no 100.0 100.0 0.302 0.302 0.000 1 0 no 0.000 0 0
1 18 LYS QB 18 no 100.0 100.0 0.913 0.913 0.000 2 0 no 0.000 0 0
1 18 LYS QG 17 no 10.0 96.4 0.000 0.000 0.000 2 0 no 0.006 0 0
1 19 CYS QB 2 no 90.0 72.8 0.040 0.054 0.015 9 2 no 0.359 0 0
1 20 SER QB 10 no 100.0 53.0 0.101 0.190 0.089 4 0 no 0.354 0 0
1 23 VAL QG 1 no 100.0 98.4 3.426 3.483 0.057 10 1 no 0.257 0 0
1 24 CYS QB 6 no 100.0 35.1 15.904 45.306 29.402 6 0 yes 6.697 20 20
1 25 LYS QB 16 no 45.0 100.0 0.080 0.080 0.000 2 0 no 0.000 0 0
stop_
save_
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