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 |
|
|
417423 |
2dnc   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dnc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 11.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.053
_Stereo_assign_list.Total_e_high_states 157.207
_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 7 GLY QA 18 no 100.0 100.0 1.619 1.619 0.000 8 4 no 0.046 0 0
1 11 LEU QD 9 no 100.0 96.0 15.663 16.310 0.647 15 6 yes 0.933 0 23
1 15 LEU QD 15 no 100.0 94.6 6.190 6.546 0.356 11 4 yes 0.754 0 13
1 22 GLY QA 20 no 100.0 100.0 0.594 0.594 0.000 4 0 no 0.000 0 0
1 23 ASN QD 25 no 100.0 93.3 0.255 0.273 0.018 3 3 no 0.175 0 0
1 25 VAL QG 14 no 100.0 100.0 12.918 12.918 0.000 11 2 no 0.011 0 0
1 28 LEU QD 3 no 100.0 100.0 8.517 8.517 0.000 16 3 no 0.027 0 0
1 32 GLY QA 23 yes 100.0 99.1 0.225 0.227 0.002 3 0 no 0.067 0 0
1 35 VAL QG 10 no 100.0 99.9 9.376 9.381 0.005 14 3 no 0.100 0 0
1 38 GLY QA 26 yes 80.0 99.9 0.556 0.557 0.001 2 1 no 0.050 0 0
1 41 LEU QD 6 no 100.0 100.0 5.182 5.182 0.000 15 2 no 0.026 0 0
1 50 VAL QG 17 no 100.0 100.0 7.891 7.892 0.001 8 1 no 0.054 0 0
1 51 VAL QG 19 no 100.0 98.7 0.227 0.230 0.003 7 0 no 0.159 0 0
1 53 LEU QD 12 no 100.0 100.0 3.165 3.165 0.000 12 7 no 0.022 0 0
1 59 GLY QA 16 yes 100.0 100.0 1.279 1.279 0.000 8 0 no 0.000 0 0
1 61 LEU QD 1 no 100.0 100.0 23.117 23.117 0.000 20 4 no 0.010 0 0
1 65 VAL QG 7 no 100.0 100.0 18.489 18.490 0.002 15 3 no 0.118 0 0
1 66 VAL QG 4 no 100.0 100.0 13.431 13.431 0.000 15 1 no 0.003 0 0
1 72 ASN QD 24 no 85.0 100.0 0.116 0.116 0.000 3 1 no 0.000 0 0
1 75 LEU QD 8 no 100.0 99.6 3.287 3.300 0.013 15 5 no 0.307 0 0
1 76 GLY QA 21 no 100.0 100.0 0.027 0.027 0.000 4 4 no 0.314 0 0
1 78 LEU QD 11 no 100.0 100.0 9.853 9.854 0.000 14 4 no 0.038 0 0
1 80 GLY QA 5 no 100.0 100.0 1.306 1.306 0.000 15 2 no 0.046 0 0
1 81 LEU QD 13 no 25.0 99.8 0.332 0.333 0.001 11 2 no 0.046 0 0
1 83 VAL QG 2 no 100.0 100.0 12.525 12.525 0.000 16 3 no 0.018 0 0
1 92 VAL QG 22 no 50.0 82.6 0.014 0.016 0.003 3 0 no 0.174 0 0
1 94 GLY QA 27 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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