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 |
|
|
653577 |
6xth   |
34478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xth
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.036
_Stereo_assign_list.Total_e_high_states 16.356
_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 25 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.557 0 3
1 2 SER QB 14 no 60.0 13.8 0.185 1.338 1.154 6 0 yes 1.390 6 31
1 3 ARG QB 3 no 5.0 0.0 0.000 0.059 0.059 10 4 no 0.285 0 0
1 3 ARG QD 20 no 100.0 0.0 0.000 0.840 0.840 4 0 yes 1.064 5 20
1 3 ARG QG 9 no 0.0 0.0 0.000 0.112 0.112 8 4 no 0.564 0 1
1 4 GLY QA 19 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.272 0 0
1 5 TRP QB 2 no 25.0 0.0 0.000 0.210 0.210 10 0 no 0.556 0 2
1 6 GLY QA 24 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.202 0 0
1 7 PHE QB 6 no 0.0 0.0 0.000 0.027 0.027 8 2 no 0.291 0 0
1 7 PHE QD 15 no 95.0 90.5 7.361 8.135 0.774 6 2 yes 2.393 4 9
1 8 GLU QB 23 no 100.0 0.0 0.000 0.082 0.082 2 0 no 0.480 0 0
1 8 GLU QG 22 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.246 0 0
1 9 PRO QD 21 no 100.0 0.0 0.000 0.067 0.067 2 0 no 0.336 0 0
1 10 GLY QA 18 no 0.0 0.0 0.000 0.076 0.076 4 0 no 0.270 0 0
1 11 VAL QG 13 no 5.0 0.0 0.000 0.024 0.024 6 0 no 0.182 0 0
1 12 ARG QB 1 no 100.0 0.0 0.000 0.029 0.029 12 8 no 0.217 0 0
1 12 ARG QD 5 no 100.0 0.0 0.000 0.125 0.125 10 8 no 0.761 0 2
1 12 ARG QG 4 no 95.0 0.0 0.000 0.054 0.054 10 8 no 0.351 0 0
1 13 CYS QB 16 no 100.0 84.1 2.381 2.833 0.452 5 0 yes 0.900 0 15
1 14 LEU QB 8 no 100.0 0.0 0.000 0.032 0.032 8 4 no 0.295 0 0
1 14 LEU QD 7 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.262 0 0
1 15 ILE QG 12 no 100.0 62.3 0.976 1.566 0.591 6 0 yes 0.870 0 16
1 16 TRP QB 11 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.163 0 0
1 17 CYS QB 10 no 0.0 0.0 0.000 0.079 0.079 6 0 no 0.380 0 0
1 18 ASP QB 17 no 100.0 82.5 0.417 0.506 0.089 4 0 no 0.477 0 0
stop_
save_
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