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 |
|
|
424763 |
2g9l   |
7065 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g9l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 28.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 7.337
_Stereo_assign_list.Total_e_high_states 14.163
_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 1 GLY QA 31 no 100.0 99.7 0.000 0.000 0.000 2 0 no 0.056 0 0
1 2 ILE QG 28 no 46.7 39.0 0.114 0.291 0.178 3 0 no 0.830 0 4
1 3 LEU QB 24 yes 100.0 92.0 0.314 0.341 0.027 5 1 no 0.286 0 0
1 3 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 4 ASP QB 14 no 73.3 3.3 0.006 0.176 0.171 6 0 no 0.493 0 0
1 6 LEU QB 21 no 73.3 49.6 0.091 0.184 0.093 5 0 no 0.501 0 2
1 7 LYS QB 20 yes 100.0 95.6 0.216 0.226 0.010 5 0 no 0.172 0 0
1 8 GLN QB 5 no 100.0 52.8 0.039 0.074 0.035 8 0 no 0.333 0 0
1 8 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 13 yes 100.0 99.6 0.858 0.862 0.004 6 0 no 0.124 0 0
1 13 VAL QG 2 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.195 0 0
1 14 GLY QA 17 yes 100.0 99.4 2.415 2.430 0.015 6 1 no 0.083 0 0
1 15 LYS QD 27 no 60.0 19.4 0.082 0.421 0.339 3 0 yes 1.057 1 8
1 16 ASP QB 12 no 80.0 0.7 0.000 0.047 0.047 6 0 no 0.597 0 2
1 17 LEU QB 16 no 73.3 36.8 1.089 2.956 1.867 6 1 yes 0.984 0 12
1 18 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 23 GLN QB 9 no 100.0 97.7 0.156 0.160 0.004 7 2 no 0.080 0 0
1 23 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 23 GLN QG 6 no 66.7 15.2 0.015 0.096 0.081 8 5 no 0.370 0 0
1 25 VAL QG 4 no 60.0 21.6 0.115 0.532 0.417 8 0 yes 1.858 2 4
1 26 LEU QB 8 no 100.0 49.1 0.073 0.149 0.076 7 0 no 0.396 0 0
1 27 SER QB 11 no 40.0 13.5 0.002 0.011 0.010 6 0 no 0.160 0 0
1 29 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 30 SER QB 7 yes 80.0 22.6 0.192 0.850 0.658 7 0 yes 2.084 3 7
1 31 CYS QB 15 yes 80.0 71.7 0.305 0.425 0.120 6 1 yes 1.097 1 2
1 32 LYS QD 25 no 60.0 6.6 0.096 1.454 1.357 5 4 yes 2.305 6 10
1 32 LYS QE 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 LYS QG 10 no 53.3 15.9 0.209 1.310 1.101 6 0 yes 1.584 4 20
1 33 LEU QB 32 no 13.3 44.9 0.000 0.001 0.001 1 0 no 0.095 0 0
1 35 LYS QB 3 no 73.3 61.9 0.335 0.542 0.206 8 0 yes 1.193 3 8
1 35 LYS QD 26 no 53.3 2.9 0.014 0.497 0.483 4 0 yes 1.641 3 5
1 37 CYS QB 22 no 86.7 68.8 0.085 0.124 0.039 5 1 no 0.325 0 0
stop_
save_
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