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 |
|
|
428474 |
2i9n   |
7283 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i9n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 15.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.886
_Stereo_assign_list.Total_e_high_states 3.245
_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 GLY QA 20 no 70.0 5.0 0.000 0.004 0.004 1 0 no 0.193 0 0
1 3 LYS QB 5 no 60.0 57.0 0.643 1.128 0.485 9 0 no 0.984 0 13
1 3 LYS QG 16 no 100.0 98.7 0.013 0.013 0.000 3 0 no 0.425 0 0
1 6 TYR QB 2 no 35.0 8.0 0.007 0.091 0.084 12 0 no 0.805 0 1
1 7 ASN QB 15 yes 100.0 100.0 0.248 0.248 0.000 4 2 no 0.000 0 0
1 7 ASN QD 18 no 55.0 100.0 0.016 0.016 0.000 2 2 no 0.000 0 0
1 8 GLY QA 19 no 35.0 98.9 0.159 0.161 0.002 1 0 no 0.185 0 0
1 9 ILE QG 7 no 35.0 52.8 0.166 0.314 0.148 8 0 yes 1.076 2 6
1 11 TYR QB 9 yes 100.0 99.9 0.634 0.634 0.001 6 0 no 0.089 0 0
1 12 GLU QB 12 no 55.0 37.5 0.024 0.065 0.041 5 0 no 0.503 0 1
1 17 SER QB 11 no 85.0 90.2 0.069 0.076 0.007 5 0 no 0.811 0 1
1 20 GLU QG 14 no 80.0 28.4 0.002 0.006 0.004 4 0 no 0.210 0 0
1 25 ARG QB 4 no 25.0 37.5 0.041 0.110 0.069 9 0 no 0.607 0 2
1 25 ARG QG 8 no 40.0 75.6 0.012 0.015 0.004 6 0 no 0.158 0 0
1 26 ILE QG 3 no 5.0 41.6 0.006 0.014 0.008 11 0 no 0.477 0 0
1 28 GLU QB 10 no 100.0 100.0 0.072 0.072 0.000 5 0 yes 1.109 1 1
1 28 GLU QG 6 yes 100.0 100.0 0.121 0.121 0.000 8 0 no 0.010 0 0
1 30 MET QG 1 no 100.0 100.0 0.090 0.090 0.000 12 0 no 0.296 0 0
1 32 LYS QB 13 no 40.0 62.4 0.036 0.058 0.022 4 0 no 0.399 0 0
1 32 LYS QG 17 no 55.0 12.4 0.001 0.009 0.008 2 0 no 0.171 0 0
stop_
save_
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