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 |
|
|
476825 |
2kxe   |
16986 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.000
_Stereo_assign_list.Total_e_high_states 71.210
_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 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 6 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 7 PHE QB 23 no 100.0 100.0 0.235 0.235 0.000 5 0 no 0.003 0 0
1 10 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 LEU QB 14 no 75.0 100.0 0.131 0.131 0.000 8 2 no 0.002 0 0
1 11 LEU QD 2 no 100.0 100.0 6.253 6.253 0.000 37 5 no 0.000 0 0
1 13 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASN QB 8 no 100.0 100.0 0.545 0.545 0.000 11 0 no 0.000 0 0
1 15 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 17 LEU QB 15 no 50.0 100.0 0.008 0.008 0.000 7 0 no 0.003 0 0
1 20 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 23 TYR QB 12 no 75.0 100.0 0.040 0.040 0.000 8 0 no 0.003 0 0
1 24 TYR QB 31 no 95.0 100.0 0.262 0.262 0.000 4 0 no 0.000 0 0
1 25 LEU QB 30 no 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
1 26 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 3 no 100.0 100.0 19.509 19.509 0.000 27 3 no 0.003 0 0
1 27 VAL QG 5 no 100.0 100.0 3.638 3.638 0.000 20 2 no 0.003 0 0
1 28 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 HIS QB 13 no 100.0 100.0 0.432 0.432 0.000 8 1 no 0.000 0 0
1 30 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 31 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 18 no 15.0 100.0 0.009 0.009 0.000 6 0 no 0.003 0 0
1 37 LEU QD 4 no 100.0 100.0 2.413 2.413 0.000 21 4 no 0.004 0 0
1 39 GLU QB 7 no 40.0 100.0 0.028 0.028 0.000 18 0 no 0.002 0 0
1 40 LEU QD 1 no 100.0 100.0 32.842 32.842 0.000 41 9 no 0.004 0 0
1 43 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 45 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 50 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 54 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 58 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PHE QB 9 no 90.0 100.0 0.446 0.446 0.000 10 2 no 0.003 0 0
1 61 LEU QB 16 no 100.0 100.0 0.943 0.943 0.000 6 0 no 0.002 0 0
1 61 LEU QD 6 no 100.0 100.0 3.321 3.321 0.000 19 2 no 0.002 0 0
1 63 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
stop_
save_
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