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 |
|
|
620723 |
2ndb   |
26054 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ndb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.093
_Stereo_assign_list.Total_e_high_states 63.832
_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 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 6 ILE QG 21 no 100.0 99.5 2.370 2.382 0.012 4 0 no 0.245 0 0
1 8 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.146 0 0
1 8 LYS QD 8 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.352 0 0
1 8 LYS QE 44 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.194 0 0
1 9 ASP QB 24 no 0.0 0.0 0.000 0.004 0.004 4 2 no 0.167 0 0
1 10 TYR QD 3 no 100.0 99.9 18.475 18.490 0.015 8 0 no 0.338 0 0
1 10 TYR QE 5 no 100.0 100.0 25.421 25.426 0.005 7 2 no 0.167 0 0
1 12 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 TRP QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 17 GLY QA 13 no 95.0 100.0 1.233 1.233 0.000 5 2 no 0.024 0 0
1 19 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 37 no 75.0 99.8 0.922 0.924 0.001 2 0 no 0.097 0 0
1 25 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 27 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 12 no 100.0 99.9 3.170 3.173 0.003 5 0 no 0.137 0 0
1 29 SER QB 4 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.074 0 0
1 30 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 31 MET QG 1 no 100.0 99.4 1.620 1.630 0.010 13 0 no 0.395 0 0
1 32 GLY QA 25 no 100.0 99.9 2.045 2.048 0.003 3 0 no 0.209 0 0
1 34 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 35 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QB 16 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
1 36 GLU QG 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 37 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QE 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 39 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 40 ARG QG 14 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.212 0 0
1 41 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 11 no 85.0 100.0 2.392 2.392 0.000 5 0 no 0.000 0 0
1 42 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 43 MET QG 6 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.170 0 0
1 44 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 46 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 26 no 100.0 100.0 1.203 1.203 0.000 2 0 no 0.000 0 0
1 48 LEU QD 10 no 100.0 100.0 4.889 4.889 0.000 5 0 no 0.000 0 0
stop_
save_
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