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 |
|
|
549039 |
2lr3   |
18345 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lr3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 10.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.600
_Stereo_assign_list.Total_e_high_states 163.339
_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 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 4 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 4 GLU QG 23 no 100.0 0.0 0.000 0.625 0.625 4 2 no 0.000 0 0
1 6 GLN QB 12 no 100.0 94.3 1.983 2.103 0.120 5 2 no 0.010 0 0
1 6 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 6 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 3 no 100.0 100.0 0.772 0.772 0.000 13 4 no 0.015 0 0
1 10 PHE QD 2 yes 100.0 100.0 41.189 41.189 0.000 14 4 no 0.008 0 0
1 10 PHE QE 7 yes 100.0 100.0 17.690 17.690 0.000 9 0 no 0.010 0 0
1 11 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 11 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 13 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 16 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASP QB 18 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 18 HIS QB 11 no 100.0 100.0 2.742 2.742 0.000 7 0 no 0.022 0 0
1 19 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 20 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 SER QB 10 no 100.0 100.0 0.508 0.508 0.000 7 0 no 0.008 0 0
1 23 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.007 0 0
1 24 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 28 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PHE QD 27 yes 75.0 91.0 1.477 1.623 0.146 3 0 yes 1.184 1 2
1 30 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 6 no 100.0 100.0 1.875 1.875 0.000 9 0 no 0.005 0 0
1 33 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 35 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 48 no 100.0 0.0 0.000 0.396 0.396 2 2 no 0.000 0 0
1 36 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 37 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 37 PHE QD 13 no 10.0 90.3 0.000 0.000 0.000 4 0 no 0.019 0 0
1 38 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 40 ARG QD 47 no 100.0 0.0 0.000 0.274 0.274 2 2 no 0.000 0 0
1 40 ARG QG 9 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 41 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 42 PHE QB 8 no 100.0 99.7 2.348 2.354 0.006 9 4 no 0.024 0 0
1 42 PHE QD 1 yes 90.0 90.4 53.672 59.356 5.684 19 6 yes 3.250 21 25
1 42 PHE QE 5 yes 90.0 92.6 29.484 31.831 2.347 12 4 yes 2.882 9 14
1 43 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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