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 |
|
|
625588 |
6ceg   |
30405 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ceg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 0.182
_Stereo_assign_list.Total_e_high_states 17.933
_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 CYS QB 21 no 100.0 99.7 1.404 1.408 0.004 4 0 no 0.086 0 0
1 2 LYS QB 3 no 100.0 100.0 2.347 2.348 0.001 13 6 no 0.056 0 0
1 3 PRO QD 17 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 5 GLY QA 13 no 100.0 94.3 0.375 0.398 0.023 7 2 no 0.188 0 0
1 6 SER QB 4 no 100.0 60.8 0.109 0.179 0.070 12 2 no 0.275 0 0
1 8 CYS QB 19 no 100.0 99.2 0.933 0.941 0.008 5 0 no 0.141 0 0
1 9 SER QB 27 no 0.0 0.0 0.000 0.027 0.027 2 0 no 0.209 0 0
1 12 MET QG 26 no 50.0 95.9 0.011 0.012 0.000 2 0 no 0.075 0 0
1 13 ARG QB 15 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.164 0 0
1 14 ASP QB 24 no 100.0 99.7 0.297 0.298 0.001 3 0 no 0.059 0 0
1 15 CYS QB 2 no 100.0 99.8 2.136 2.140 0.004 13 1 no 0.088 0 0
1 16 CYS QB 9 no 100.0 99.6 1.044 1.048 0.004 8 0 no 0.093 0 0
1 19 CYS QB 20 no 90.0 88.1 0.011 0.012 0.001 4 0 no 0.068 0 0
1 20 ILE QG 16 no 100.0 99.2 0.649 0.654 0.005 6 1 no 0.095 0 0
1 22 TYR QB 8 no 100.0 96.7 0.228 0.235 0.008 8 0 no 0.114 0 0
1 24 LYS QB 12 no 100.0 96.2 0.012 0.013 0.000 7 0 no 0.115 0 0
1 24 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 ARG QB 10 no 100.0 99.3 1.086 1.094 0.007 8 2 no 0.133 0 0
1 25 ARG QD 11 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.096 0 0
1 25 ARG QG 22 no 100.0 100.0 0.465 0.465 0.000 3 0 no 0.000 0 0
1 26 CYS QB 1 no 100.0 100.0 2.563 2.563 0.000 16 1 no 0.000 0 0
1 27 ARG QB 6 no 100.0 99.4 1.153 1.160 0.007 11 2 no 0.104 0 0
1 27 ARG QD 5 no 100.0 100.0 1.228 1.229 0.000 12 3 no 0.052 0 0
1 27 ARG QG 18 no 15.0 90.8 0.006 0.007 0.001 5 0 no 0.076 0 0
1 28 LYS QB 14 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.159 0 0
1 29 TYR QB 7 no 100.0 99.5 0.982 0.987 0.005 9 0 no 0.133 0 0
1 30 TYR QB 25 no 100.0 99.9 0.692 0.692 0.001 2 0 no 0.055 0 0
stop_
save_
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