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 |
|
|
544689 |
2lsm   |
18437 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 0.088
_Stereo_assign_list.Total_e_high_states 79.130
_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 ASP QB 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.145 0 0
1 4 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 5 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 6 LEU QB 37 no 100.0 100.0 1.499 1.499 0.000 7 0 no 0.008 0 0
1 7 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 16 no 100.0 100.0 3.135 3.137 0.001 15 2 no 0.109 0 0
1 12 VAL QG 21 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.100 0 0
1 14 VAL QG 5 no 0.0 0.0 0.000 0.000 0.000 24 2 no 0.032 0 0
1 15 VAL QG 22 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.122 0 0
1 17 LEU QB 33 no 100.0 100.0 1.028 1.028 0.000 8 3 no 0.000 0 0
1 17 LEU QD 2 no 100.0 100.0 22.762 22.762 0.000 28 7 no 0.010 0 0
1 18 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 19 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 19 LYS QG 32 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.072 0 0
1 20 LEU QB 20 no 100.0 100.0 4.236 4.236 0.000 12 0 no 0.000 0 0
1 21 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 18 no 100.0 100.0 2.493 2.494 0.001 14 4 no 0.049 0 0
1 25 LEU QD 14 no 100.0 0.0 0.000 0.005 0.005 16 12 no 0.171 0 0
1 26 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 ARG QB 4 no 100.0 99.9 3.971 3.973 0.002 26 10 no 0.052 0 0
1 29 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 30 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 31 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 32 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 32 PRO QG 55 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.171 0 0
1 33 VAL QG 9 no 0.0 0.0 0.000 0.019 0.019 18 2 no 0.160 0 0
1 35 PHE QB 10 no 100.0 100.0 1.192 1.193 0.000 17 0 no 0.022 0 0
1 36 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 26 4 no 0.063 0 0
1 37 LEU QD 13 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.288 0 0
1 38 PRO QB 30 no 100.0 100.0 1.045 1.045 0.000 9 2 no 0.000 0 0
1 38 PRO QD 1 no 100.0 99.6 2.499 2.509 0.010 30 6 no 0.121 0 0
1 38 PRO QG 23 no 100.0 100.0 3.503 3.503 0.000 11 1 no 0.001 0 0
1 39 GLY QA 52 no 100.0 100.0 0.553 0.553 0.000 4 1 no 0.000 0 0
1 42 PHE QB 8 no 100.0 100.0 4.907 4.909 0.002 19 6 no 0.061 0 0
1 43 ARG QB 11 no 100.0 100.0 5.313 5.315 0.003 17 4 no 0.068 0 0
1 43 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 ARG QG 47 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.186 0 0
1 44 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.034 0 0
1 45 SER QB 28 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.069 0 0
1 47 GLY QA 44 no 100.0 100.0 1.909 1.909 0.000 5 0 no 0.033 0 0
1 48 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 MET QB 7 no 100.0 100.0 3.304 3.304 0.000 20 2 no 0.000 0 0
1 52 MET QG 6 no 100.0 100.0 3.773 3.774 0.000 21 0 no 0.020 0 0
1 55 ARG QB 15 no 100.0 100.0 3.869 3.869 0.000 15 0 no 0.006 0 0
1 55 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLY QA 24 no 100.0 100.0 1.736 1.736 0.000 11 2 no 0.004 0 0
1 57 LEU QB 19 no 100.0 100.0 1.406 1.406 0.000 13 4 no 0.000 0 0
1 57 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 59 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 60 MET QB 26 no 100.0 100.0 2.353 2.353 0.000 10 0 no 0.008 0 0
1 60 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 GLN QB 12 no 100.0 100.0 2.557 2.557 0.000 16 0 no 0.000 0 0
1 61 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 61 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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