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 |
|
|
627704 |
6cl3   |
30424 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cl3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.994
_Stereo_assign_list.Total_e_high_states 43.875
_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 3 TRP QB 5 no 100.0 100.0 3.086 3.086 0.000 10 0 no 0.012 0 0
1 4 LEU QB 13 no 100.0 100.0 0.007 0.007 0.000 8 4 no 0.000 0 0
1 4 LEU QD 12 no 100.0 98.3 1.791 1.822 0.031 8 4 no 0.190 0 0
1 7 LEU QB 18 no 100.0 100.0 0.290 0.290 0.000 6 0 no 0.011 0 0
1 7 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 21 no 100.0 99.9 2.735 2.736 0.001 5 0 no 0.050 0 0
1 8 LYS QD 33 no 100.0 93.4 0.326 0.350 0.023 2 0 no 0.166 0 0
1 8 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 PHE QB 7 no 100.0 88.8 0.707 0.796 0.089 10 2 no 0.248 0 0
1 9 PHE QD 20 no 100.0 99.0 18.629 18.812 0.182 6 2 no 0.285 0 0
1 10 LEU QB 11 no 60.0 92.2 0.235 0.255 0.020 8 0 no 0.148 0 0
1 10 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 8 yes 100.0 100.0 0.209 0.209 0.000 10 5 no 0.000 0 0
1 12 LYS QB 27 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.042 0 0
1 12 LYS QD 37 no 100.0 100.0 2.261 2.262 0.000 1 0 no 0.019 0 0
1 13 ASN QB 1 no 100.0 71.1 0.224 0.315 0.091 12 2 no 0.308 0 0
1 13 ASN QD 28 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.023 0 0
1 14 LEU QB 4 no 100.0 77.7 0.977 1.258 0.280 11 5 no 0.217 0 0
1 14 LEU QD 31 no 100.0 100.0 1.004 1.004 0.000 2 0 no 0.000 0 0
1 15 GLY QA 9 no 30.0 1.2 0.001 0.114 0.113 9 0 no 0.355 0 0
1 16 LYS QB 17 no 100.0 100.0 0.341 0.341 0.000 6 0 no 0.000 0 0
1 16 LYS QD 36 no 100.0 100.0 1.223 1.223 0.000 1 0 no 0.002 0 0
1 17 LEU QB 10 no 100.0 96.3 1.258 1.307 0.048 8 0 no 0.240 0 0
1 17 LEU QD 26 no 80.0 100.0 0.723 0.723 0.000 3 0 no 0.000 0 0
1 19 LYS QB 25 no 80.0 97.2 0.590 0.607 0.017 3 0 no 0.290 0 0
1 19 LYS QD 35 no 100.0 99.4 1.612 1.622 0.010 1 0 no 0.140 0 0
1 20 GLN QB 3 no 90.0 95.3 0.040 0.042 0.002 11 4 no 0.122 0 0
1 20 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 GLN QG 2 no 100.0 73.0 0.002 0.002 0.001 12 8 no 0.122 0 0
1 21 GLN QB 6 no 100.0 86.6 0.180 0.208 0.028 10 2 no 0.206 0 0
1 21 GLN QE 34 no 100.0 100.0 0.624 0.624 0.000 2 2 no 0.028 0 0
1 21 GLN QG 16 no 100.0 95.8 0.579 0.605 0.026 7 4 no 0.206 0 0
1 22 LEU QB 15 no 100.0 99.7 0.438 0.440 0.001 7 0 no 0.042 0 0
1 22 LEU QD 30 no 80.0 100.0 0.754 0.754 0.000 2 0 no 0.000 0 0
1 24 LYS QB 22 no 100.0 100.0 1.585 1.585 0.000 5 2 no 0.010 0 0
1 24 LYS QD 19 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 25 LEU QB 14 no 100.0 92.1 0.342 0.371 0.029 7 0 no 0.194 0 0
1 25 LEU QD 29 no 90.0 100.0 0.103 0.103 0.000 2 0 no 0.000 0 0
stop_
save_
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