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 |
|
|
645652 |
6r28   |
34380 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6r28
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 32.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 16.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 12.379
_Stereo_assign_list.Total_e_high_states 52.810
_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 PRO QB 21 no 45.7 94.3 0.263 0.279 0.016 6 4 no 0.743 0 1
1 1 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 1 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 2 SER QB 25 no 97.1 91.1 0.025 0.027 0.002 3 0 no 0.286 0 0
1 3 ILE QG 16 yes 100.0 99.8 0.496 0.497 0.001 8 0 no 0.114 0 0
1 5 HIS QB 14 yes 100.0 99.1 1.330 1.342 0.013 10 4 no 0.146 0 0
1 6 VAL QG 1 no 100.0 91.4 13.616 14.900 1.285 37 12 no 0.147 0 0
1 7 HIS QB 13 yes 100.0 99.9 0.911 0.911 0.000 11 4 no 0.060 0 0
1 8 ARG QB 2 no 100.0 12.7 0.386 3.047 2.660 32 16 no 0.177 0 0
1 8 ARG QD 7 no 51.4 28.0 0.812 2.898 2.086 25 16 yes 1.429 36 52
1 8 ARG QG 3 no 100.0 78.4 4.645 5.926 1.281 31 15 no 0.141 0 0
1 9 PRO QB 12 yes 94.3 52.1 0.111 0.214 0.102 12 4 no 0.475 0 0
1 9 PRO QD 6 no 100.0 40.9 0.610 1.492 0.882 28 18 yes 1.122 18 36
1 9 PRO QG 20 no 94.3 46.2 0.048 0.105 0.056 6 3 no 0.370 0 0
1 10 ASP QB 19 no 74.3 34.9 0.007 0.019 0.012 6 2 no 0.277 0 0
1 11 TRP QB 5 yes 100.0 98.7 7.114 7.207 0.093 28 16 no 0.981 0 1
1 12 PRO QB 9 no 100.0 90.5 0.018 0.020 0.002 22 9 no 0.166 0 0
1 12 PRO QD 10 yes 100.0 99.9 2.977 2.979 0.002 21 11 no 0.076 0 0
1 12 PRO QG 8 yes 100.0 93.9 0.805 0.857 0.053 24 11 no 0.278 0 0
1 13 CYS QB 24 no 100.0 100.0 1.095 1.095 0.000 3 0 no 0.000 0 0
1 14 TRP QB 11 no 100.0 99.9 2.860 2.864 0.004 15 2 no 0.095 0 0
1 15 TYR QB 4 yes 100.0 40.3 1.449 3.599 2.150 30 15 no 0.151 0 0
1 16 ARG QB 15 no 100.0 97.1 0.236 0.243 0.007 10 6 no 0.235 0 0
1 16 ARG QD 18 no 42.9 18.2 0.319 1.747 1.429 7 2 yes 1.849 25 30
1 16 ARG QG 17 no 57.1 55.3 0.301 0.543 0.243 7 2 yes 1.110 2 31
stop_
save_
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