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 |
|
|
542327 |
2ll2   |
18022 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.147
_Stereo_assign_list.Total_e_high_states 15.897
_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 1 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 1 LYS QD 37 no 20.0 100.0 0.076 0.076 0.000 1 0 no 0.000 0 0
1 1 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 LYS QB 15 no 90.0 35.6 0.061 0.171 0.110 8 0 no 0.356 0 0
1 4 LYS QD 26 no 80.0 100.0 0.160 0.160 0.000 3 0 no 0.000 0 0
1 4 LYS QG 23 no 60.0 45.1 0.007 0.015 0.008 4 0 no 0.133 0 0
1 5 ASP QB 9 no 80.0 86.4 0.063 0.072 0.010 12 2 no 0.127 0 0
1 6 ARG QB 11 no 80.0 74.4 0.244 0.328 0.084 11 4 no 0.405 0 0
1 6 ARG QD 25 no 100.0 100.0 0.004 0.004 0.000 4 4 no 0.207 0 0
1 6 ARG QG 21 no 90.0 88.0 0.943 1.071 0.128 5 2 no 0.439 0 0
1 7 VAL QG 33 no 100.0 94.7 0.692 0.730 0.039 2 0 no 0.354 0 0
1 8 LYS QB 19 no 50.0 5.2 0.008 0.155 0.147 6 0 no 0.498 0 0
1 8 LYS QD 32 no 30.0 99.5 0.166 0.167 0.001 2 0 no 0.059 0 0
1 8 LYS QG 31 no 50.0 80.2 0.062 0.077 0.015 2 0 no 0.294 0 0
1 9 GLY QA 18 no 100.0 100.0 0.075 0.075 0.000 7 0 no 0.310 0 0
1 10 LYS QB 14 yes 100.0 33.8 0.145 0.431 0.285 10 2 yes 0.554 0 7
1 10 LYS QD 27 no 100.0 99.5 1.271 1.276 0.006 3 1 no 0.097 0 0
1 10 LYS QG 20 no 100.0 99.4 0.495 0.498 0.003 6 1 no 0.129 0 0
1 12 ASP QB 6 no 100.0 93.9 2.170 2.311 0.140 15 8 no 0.221 0 0
1 13 PRO QB 4 no 100.0 100.0 0.047 0.047 0.000 18 11 no 0.215 0 0
1 13 PRO QD 1 no 100.0 89.7 0.058 0.064 0.007 34 20 no 0.200 0 0
1 13 PRO QG 2 no 100.0 100.0 0.067 0.067 0.000 20 15 no 0.000 0 0
1 14 TYR QB 36 no 100.0 99.7 2.962 2.970 0.008 1 0 no 0.099 0 0
1 14 TYR QD 30 no 100.0 100.0 3.169 3.169 0.000 2 0 no 0.000 0 0
1 14 TYR QE 29 no 80.0 43.2 0.006 0.013 0.007 2 0 no 0.127 0 0
1 15 HIS QB 5 no 100.0 97.2 0.926 0.953 0.027 16 0 no 0.176 0 0
1 18 SER QB 7 no 100.0 96.5 0.401 0.415 0.014 13 0 no 0.146 0 0
1 21 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 21 LEU QD 8 no 100.0 100.0 0.051 0.051 0.000 13 1 no 0.000 0 0
1 22 SER QB 13 no 100.0 79.3 0.171 0.215 0.044 10 1 no 0.221 0 0
1 23 PRO QB 22 no 100.0 100.0 0.031 0.031 0.000 5 4 no 0.000 0 0
1 23 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 23 PRO QG 3 no 50.0 18.4 0.014 0.075 0.061 18 11 no 0.330 0 0
1 25 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 LYS QD 28 no 20.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 25 LYS QG 17 no 40.0 98.9 0.200 0.202 0.002 7 0 no 0.063 0 0
1 26 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
stop_
save_
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