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 |
|
|
602399 |
5iec   |
30024 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iec
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.832
_Stereo_assign_list.Total_e_high_states 18.301
_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 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 7 ASN QD 27 no 40.0 100.0 0.050 0.050 0.000 6 6 no 0.000 0 0
1 13 VAL QG 3 no 40.0 100.0 0.389 0.389 0.000 14 0 no 0.000 0 0
1 15 ASP QB 17 no 70.0 78.9 0.035 0.044 0.009 8 0 no 0.400 0 0
1 16 GLN QE 22 no 40.0 26.5 0.294 1.106 0.813 7 4 yes 2.135 3 6
1 16 GLN QG 32 no 20.0 72.6 0.007 0.009 0.003 3 2 no 0.160 0 0
1 17 CYS QB 7 no 100.0 100.0 0.002 0.002 0.000 11 0 no 0.085 0 0
1 19 ASN QD 33 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.105 0 0
1 20 VAL QG 8 no 100.0 100.0 1.646 1.646 0.000 11 2 no 0.000 0 0
1 22 CYS QB 5 no 100.0 100.0 0.007 0.007 0.000 12 0 no 0.239 0 0
1 23 ARG QB 26 no 20.0 72.4 0.008 0.011 0.003 6 1 no 0.117 0 0
1 23 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 VAL QG 2 no 100.0 97.4 2.622 2.693 0.070 16 1 no 0.375 0 0
1 30 GLY QA 25 no 100.0 100.0 0.070 0.070 0.000 6 1 no 0.375 0 0
1 33 HIS QB 16 no 100.0 99.9 0.075 0.075 0.000 8 0 no 0.393 0 0
1 36 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLY QA 15 no 10.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 CYS QB 6 no 70.0 7.3 0.003 0.038 0.035 12 1 no 0.355 0 0
1 42 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 LEU QD 12 no 60.0 58.5 1.063 1.817 0.754 9 2 yes 1.184 9 20
1 44 VAL QG 21 no 100.0 100.0 0.353 0.353 0.000 7 0 no 0.000 0 0
1 45 LEU QB 19 yes 90.0 99.0 0.261 0.264 0.003 8 3 no 0.164 0 0
1 45 LEU QD 1 no 20.0 58.5 0.429 0.734 0.305 20 5 yes 0.765 0 6
1 47 GLY QA 30 yes 100.0 55.1 0.729 1.323 0.594 4 0 yes 1.239 1 10
1 48 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 LEU QB 9 no 100.0 100.0 0.073 0.073 0.000 10 3 no 0.000 0 0
1 54 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 56 GLY QA 11 no 80.0 86.2 0.594 0.689 0.095 9 2 no 0.654 0 2
1 58 CYS QB 4 no 70.0 50.0 0.016 0.032 0.016 13 3 no 0.566 0 1
1 59 TYR QB 20 no 80.0 74.9 0.094 0.125 0.031 7 0 no 0.821 0 1
1 60 LEU QD 10 no 100.0 98.4 6.413 6.515 0.102 9 2 no 0.687 0 2
1 61 LEU QD 29 no 30.0 100.0 0.235 0.235 0.000 4 0 no 0.000 0 0
1 65 PRO QB 31 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
stop_
save_
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