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 |
|
|
534255 |
2lhc   |
17839 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhc
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.095
_Stereo_assign_list.Total_e_high_states 31.589
_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 5 LEU QD 18 no 100.0 99.5 1.442 1.449 0.007 7 0 no 0.147 0 0
1 7 LEU QD 22 no 30.0 99.8 0.003 0.003 0.000 3 0 no 0.012 0 0
1 8 ASN QB 7 no 95.0 99.8 1.035 1.037 0.002 15 1 no 0.089 0 0
1 9 LEU QD 6 no 100.0 99.7 2.529 2.537 0.009 15 1 no 0.149 0 0
1 11 GLN QG 11 no 15.0 45.4 0.000 0.000 0.000 12 0 no 0.035 0 0
1 15 GLU QG 3 no 10.0 93.0 0.047 0.050 0.004 19 0 no 0.090 0 0
1 19 GLU QB 8 no 100.0 99.6 1.092 1.096 0.004 14 2 no 0.090 0 0
1 20 LEU QD 19 no 100.0 99.8 9.482 9.501 0.019 7 2 no 0.195 0 0
1 21 VAL QG 17 no 10.0 10.0 0.000 0.002 0.002 7 0 no 0.090 0 0
1 22 ASP QB 14 no 75.0 99.9 0.013 0.013 0.000 8 0 no 0.013 0 0
1 24 GLY QA 13 no 90.0 99.8 0.250 0.251 0.000 8 0 no 0.092 0 0
1 29 TYR QB 1 no 100.0 87.3 0.143 0.163 0.021 22 0 no 0.172 0 0
1 32 LEU QB 9 no 100.0 99.7 2.131 2.136 0.006 13 2 no 0.092 0 0
1 32 LEU QD 23 no 90.0 100.0 0.024 0.024 0.000 3 2 no 0.000 0 0
1 35 ASN QB 10 no 20.0 99.2 0.326 0.328 0.003 12 0 no 0.075 0 0
1 37 LYS QB 4 no 45.0 100.0 0.358 0.358 0.000 16 0 no 0.010 0 0
1 39 VAL QG 16 no 100.0 100.0 6.068 6.069 0.001 7 0 no 0.051 0 0
1 41 GLY QA 12 no 100.0 99.9 3.738 3.743 0.005 11 0 no 0.114 0 0
1 42 VAL QG 15 no 100.0 100.0 2.269 2.269 0.000 7 0 no 0.000 0 0
1 43 TRP QB 2 no 100.0 99.8 0.041 0.041 0.000 19 0 no 0.200 0 0
1 45 LEU QD 21 no 70.0 98.5 0.384 0.389 0.006 4 0 no 0.337 0 0
1 52 PHE QB 5 no 85.0 93.4 0.119 0.127 0.008 15 0 no 0.140 0 0
1 54 VAL QG 20 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.008 0 0
stop_
save_
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