NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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|
400862 |
1v80   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v80
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 6
_Stereo_assign_list.Deassign_percentage 26.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 17.786
_Stereo_assign_list.Total_e_high_states 116.716
_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 GLN QE 20 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.325 0 0
1 5 VAL QG 8 no 40.0 3.2 0.135 4.265 4.130 12 1 yes 2.085 12 31
1 8 LEU QD 5 no 100.0 99.8 1.618 1.620 0.003 14 2 no 0.071 0 0
1 15 LEU QD 7 no 60.0 48.8 3.743 7.672 3.928 13 2 yes 2.345 27 39
1 17 VAL QG 9 no 100.0 100.0 3.690 3.690 0.000 12 2 no 0.000 0 0
1 25 ASN QD 15 no 90.0 100.0 0.554 0.554 0.000 7 0 no 0.006 0 0
1 26 VAL QG 11 no 100.0 100.0 8.112 8.112 0.000 11 3 no 0.014 0 0
1 31 GLN QE 3 no 40.0 63.2 0.555 0.878 0.323 17 5 yes 1.016 1 12
1 35 GLY QA 23 no 100.0 100.0 0.057 0.057 0.000 1 0 no 0.000 0 0
1 40 GLN QE 16 no 100.0 99.5 1.713 1.722 0.009 4 4 no 0.161 0 0
1 41 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LEU QD 12 no 70.0 51.9 5.468 10.545 5.077 10 0 yes 2.670 12 18
1 47 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QE 17 no 70.0 98.2 0.619 0.631 0.011 3 1 no 0.338 0 0
1 50 LEU QD 1 no 100.0 100.0 14.817 14.818 0.001 30 5 no 0.040 0 0
1 53 GLY QA 18 no 40.0 99.3 0.022 0.023 0.000 2 0 no 0.040 0 0
1 56 LEU QD 2 no 100.0 99.9 20.306 20.318 0.012 28 4 no 0.115 0 0
1 60 ASN QD 21 no 90.0 94.4 1.457 1.543 0.086 2 1 no 0.928 0 1
1 67 LEU QD 4 no 90.0 85.2 10.248 12.023 1.776 15 3 yes 2.529 5 7
1 69 LEU QD 14 no 100.0 100.0 6.656 6.656 0.000 8 0 no 0.017 0 0
1 70 VAL QG 6 no 100.0 100.0 10.635 10.638 0.004 13 2 no 0.072 0 0
1 71 LEU QD 10 no 100.0 99.9 5.258 5.263 0.005 11 3 no 0.193 0 0
1 73 LEU QD 13 no 70.0 57.3 3.254 5.674 2.420 9 4 yes 3.385 8 9
stop_
save_
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