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 |
|
|
441219 |
2kam   |
16028 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kam
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.074
_Stereo_assign_list.Total_e_high_states 16.896
_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 GLN QB 11 no 100.0 69.7 0.417 0.599 0.181 8 4 no 0.368 0 0
1 3 GLN QG 5 no 0.0 0.0 0.000 0.062 0.062 9 4 no 0.217 0 0
1 4 ASP QB 17 no 100.0 100.0 0.053 0.053 0.000 5 0 no 0.218 0 0
1 5 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 SER QB 9 no 100.0 94.6 0.887 0.938 0.051 8 0 no 0.201 0 0
1 9 ILE QG 13 no 100.0 85.2 0.040 0.047 0.007 7 0 no 0.219 0 0
1 10 GLY QA 4 no 100.0 98.8 3.222 3.262 0.040 9 0 no 0.237 0 0
1 11 ASP QB 8 no 100.0 93.8 0.745 0.795 0.049 8 0 no 0.215 0 0
1 12 LEU QB 15 no 100.0 95.0 0.965 1.016 0.051 6 0 no 0.280 0 0
1 13 VAL QG 7 no 100.0 99.9 0.898 0.899 0.001 8 0 no 0.048 0 0
1 14 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 TRP QB 1 no 100.0 77.8 1.354 1.740 0.386 12 0 no 0.473 0 0
1 17 ILE QG 20 no 30.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 12 no 100.0 99.9 1.143 1.144 0.001 7 0 no 0.070 0 0
1 20 VAL QG 6 no 100.0 99.8 0.887 0.889 0.002 8 0 no 0.053 0 0
1 21 ASN QB 2 no 100.0 90.9 0.625 0.688 0.063 12 4 no 0.248 0 0
1 21 ASN QD 18 no 95.0 91.9 0.237 0.258 0.021 5 4 no 0.248 0 0
1 22 LYS QB 10 no 95.0 98.1 3.100 3.161 0.061 8 1 no 0.367 0 0
1 22 LYS QE 24 no 90.0 98.0 0.677 0.690 0.014 3 1 no 0.367 0 0
1 23 PHE QB 3 no 95.0 90.4 0.443 0.490 0.047 9 0 no 0.213 0 0
1 25 LYS QD 16 no 65.0 64.2 0.033 0.052 0.019 5 0 no 0.218 0 0
1 25 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 14 no 90.0 84.0 0.095 0.113 0.018 6 0 no 0.340 0 0
stop_
save_
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