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 |
|
|
563909 |
2m9i   |
19295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 19
_Stereo_assign_list.Total_e_low_states 0.132
_Stereo_assign_list.Total_e_high_states 15.886
_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 LEU QB 21 no 78.9 98.3 0.527 0.536 0.009 3 1 no 0.143 0 0
1 2 LEU QD 22 no 47.4 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0
1 3 PRO QB 19 no 100.0 99.6 2.427 2.438 0.011 4 1 no 0.143 0 0
1 3 PRO QD 6 no 100.0 97.7 1.417 1.449 0.033 8 6 no 0.257 0 0
1 3 PRO QG 18 no 100.0 100.0 0.946 0.947 0.000 4 0 no 0.020 0 0
1 4 PRO QB 29 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 5 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 TRP QB 3 no 100.0 98.3 0.152 0.155 0.003 11 5 no 0.129 0 0
1 7 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLU QG 17 no 89.5 100.0 0.040 0.040 0.000 4 0 no 0.016 0 0
1 8 LYS QB 12 no 89.5 99.3 0.115 0.116 0.001 6 0 no 0.091 0 0
1 8 LYS QG 28 no 94.7 99.9 1.868 1.870 0.002 2 0 no 0.085 0 0
1 9 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 MET QG 8 no 5.3 11.8 0.000 0.002 0.002 7 3 no 0.067 0 0
1 11 PHE QB 5 no 100.0 100.0 0.992 0.992 0.000 8 0 no 0.035 0 0
1 14 ASN QB 26 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 15 GLY QA 14 no 100.0 99.9 0.910 0.911 0.001 5 3 no 0.049 0 0
1 17 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 TYR QB 25 no 15.8 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TYR QB 7 no 10.5 71.8 0.006 0.008 0.002 7 2 no 0.085 0 0
1 20 PHE QB 4 no 100.0 100.0 2.779 2.780 0.001 8 0 no 0.059 0 0
1 21 ASN QB 2 no 100.0 100.0 1.519 1.519 0.000 11 0 no 0.041 0 0
1 22 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 10 no 47.4 95.5 0.008 0.008 0.000 6 0 no 0.026 0 0
1 29 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 30 GLU QB 9 no 21.1 40.9 0.004 0.010 0.006 6 0 no 0.165 0 0
1 31 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QB 13 no 84.2 83.2 0.163 0.197 0.033 6 2 no 0.257 0 0
1 32 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 PRO QG 1 no 100.0 98.6 1.877 1.904 0.027 17 10 no 0.160 0 0
1 33 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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