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 |
|
|
377434 |
1g92   |
4921 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g92
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.579
_Stereo_assign_list.Total_e_high_states 6.003
_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 QD 13 no 20.0 100.0 0.004 0.004 0.000 9 1 no 0.000 0 0
1 3 PRO QB 19 no 20.0 100.0 0.007 0.007 0.000 5 2 no 0.000 0 0
1 3 PRO QD 4 no 80.0 96.1 0.049 0.051 0.002 13 0 no 0.419 0 0
1 4 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 LEU QB 2 no 70.0 63.4 0.617 0.974 0.357 16 4 yes 0.911 0 5
1 5 LEU QD 8 no 10.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 6 ILE QG 7 no 100.0 100.0 0.014 0.014 0.000 12 0 no 0.375 0 0
1 8 GLY QA 18 no 100.0 99.6 0.075 0.075 0.000 5 0 no 0.238 0 0
1 9 SER QB 17 no 100.0 94.0 0.397 0.422 0.025 5 0 no 0.252 0 0
1 10 LEU QB 15 no 50.0 36.9 0.001 0.002 0.001 8 0 no 0.067 0 0
1 11 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 MET QG 12 no 80.0 99.9 0.102 0.102 0.000 9 0 no 0.029 0 0
1 14 PRO QB 23 no 20.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
1 14 PRO QD 14 no 100.0 95.9 0.465 0.485 0.020 8 0 no 0.309 0 0
1 14 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 PRO QB 25 no 100.0 86.1 0.136 0.158 0.022 2 0 no 0.153 0 0
1 15 PRO QG 21 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.000 0 0
1 16 VAL QG 1 no 70.0 100.0 0.082 0.082 0.000 19 0 no 0.000 0 0
1 18 GLN QE 20 no 90.0 99.7 1.629 1.634 0.004 4 2 no 0.104 0 0
1 18 GLN QG 9 no 20.0 79.3 0.041 0.052 0.011 10 2 no 0.148 0 0
1 21 HIS QB 16 no 100.0 99.8 0.580 0.581 0.001 7 0 no 0.100 0 0
1 22 ASP QB 11 no 40.0 32.0 0.028 0.087 0.059 9 0 no 0.358 0 0
1 24 GLN QE 10 no 100.0 99.2 0.734 0.741 0.006 10 4 no 0.189 0 0
1 24 GLN QG 6 no 70.0 57.8 0.083 0.144 0.061 13 4 no 0.335 0 0
1 25 ARG QB 5 no 90.0 100.0 0.332 0.332 0.000 13 4 no 0.000 0 0
1 25 ARG QG 3 no 100.0 43.4 0.007 0.016 0.009 14 4 no 0.404 0 0
stop_
save_
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