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 |
|
|
636948 |
6dst   |
30481 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6dst
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 21.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 21.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 222.942
_Stereo_assign_list.Total_e_high_states 295.788
_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 ILE QG 27 no 85.0 100.0 0.028 0.028 0.000 1 0 no 0.000 0 0
1 3 GLY QA 18 no 100.0 100.0 0.966 0.966 0.000 8 2 no 0.000 0 0
1 5 VAL QG 3 yes 100.0 99.3 19.814 19.947 0.133 16 5 no 0.000 0 0
1 6 LEU QB 7 yes 100.0 99.9 2.506 2.509 0.003 12 4 no 0.063 0 0
1 6 LEU QD 4 no 100.0 100.0 15.894 15.895 0.000 15 3 no 0.040 0 0
1 8 VAL QG 2 no 100.0 100.0 3.289 3.289 0.001 17 0 no 0.041 0 0
1 9 LEU QB 20 no 75.0 100.0 0.151 0.151 0.000 6 1 no 0.000 0 0
1 9 LEU QD 5 no 75.0 71.2 5.878 8.258 2.380 13 1 yes 2.384 20 20
1 12 GLY QA 17 no 100.0 100.0 1.351 1.351 0.000 8 0 no 0.000 0 0
1 13 LEU QB 9 yes 100.0 100.0 0.331 0.331 0.000 11 6 no 0.000 0 0
1 13 LEU QD 14 no 100.0 57.8 0.081 0.140 0.059 9 4 no 0.234 0 0
1 14 PRO QB 19 yes 100.0 99.9 1.131 1.132 0.001 6 0 no 0.034 0 0
1 14 PRO QD 6 no 100.0 100.0 0.742 0.742 0.000 13 2 no 0.000 0 0
1 14 PRO QG 23 yes 100.0 100.0 1.050 1.050 0.000 4 0 no 0.000 0 0
1 16 LEU QB 8 no 100.0 100.0 1.977 1.978 0.001 11 2 no 0.036 0 0
1 16 LEU QD 1 yes 100.0 1.8 3.899 218.588 214.689 20 2 yes 6.156 239 240
1 18 SER QB 11 no 70.0 3.2 0.001 0.027 0.026 9 0 no 0.192 0 0
1 19 TRP QB 16 no 100.0 84.1 0.718 0.854 0.136 8 0 no 0.471 0 0
1 20 ILE QG 13 no 70.0 79.2 1.596 2.015 0.419 9 3 yes 2.424 12 29
1 21 LYS QG 26 no 40.0 60.5 0.232 0.383 0.151 2 0 yes 1.295 2 9
1 22 ARG QG 12 no 100.0 100.0 0.632 0.632 0.000 9 1 no 0.026 0 0
1 23 LYS QB 15 no 100.0 89.4 2.267 2.537 0.270 9 5 no 0.012 0 0
1 23 LYS QE 28 no 50.0 26.0 0.469 1.805 1.336 1 1 no 0.803 0 2
1 23 LYS QG 25 no 90.0 92.5 1.142 1.235 0.093 3 2 no 0.208 0 0
1 24 ARG QB 22 no 100.0 100.0 1.706 1.706 0.000 5 1 no 0.003 0 0
1 24 ARG QG 10 no 100.0 64.8 2.796 4.318 1.521 10 5 yes 1.575 13 15
1 25 GLN QB 21 no 95.0 56.7 2.055 3.627 1.572 6 3 yes 1.119 6 17
1 26 GLN QB 24 no 45.0 48.6 0.143 0.294 0.151 3 1 no 0.653 0 2
stop_
save_
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