NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646295 |
6jic   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6jic
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 10
_Stereo_assign_list.Total_e_low_states 0.698
_Stereo_assign_list.Total_e_high_states 19.009
_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 ASP QB 21 no 100.0 14.2 0.001 0.004 0.003 4 0 no 0.171 0 0
1 3 ASP QB 11 no 100.0 99.2 2.787 2.809 0.022 8 4 no 0.180 0 0
1 4 PRO QD 26 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.065 0 0
1 4 PRO QG 30 no 100.0 58.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 6 CYS QB 7 no 100.0 92.6 1.006 1.086 0.080 11 3 no 0.247 0 0
1 7 GLY QA 10 no 100.0 62.9 0.007 0.010 0.004 9 0 no 0.133 0 0
1 8 LYS QB 6 no 100.0 95.5 0.723 0.757 0.034 11 0 no 0.387 0 0
1 9 PRO QB 29 no 100.0 59.1 0.005 0.009 0.004 2 0 no 0.076 0 0
1 11 ASN QD 20 no 80.0 53.4 0.001 0.001 0.001 4 0 no 0.108 0 0
1 13 MET QB 14 no 100.0 91.2 0.505 0.553 0.049 6 0 no 0.255 0 0
1 13 MET QG 28 no 10.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 15 ASP QB 8 no 100.0 99.2 1.348 1.358 0.010 10 0 no 0.123 0 0
1 17 SER QB 19 no 100.0 100.0 0.118 0.118 0.000 5 0 no 0.000 0 0
1 18 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 GLY QA 3 no 100.0 92.9 0.723 0.779 0.056 14 0 no 0.295 0 0
1 20 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PHE QB 1 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 22 CYS QB 5 no 100.0 86.5 0.599 0.693 0.094 12 3 no 0.265 0 0
1 23 GLN QB 22 no 100.0 80.9 0.398 0.492 0.094 4 1 no 0.351 0 0
1 23 GLN QE 27 no 50.0 89.0 0.264 0.296 0.033 3 1 no 0.568 0 1
1 25 CYS QB 4 no 100.0 99.6 0.989 0.993 0.004 12 0 no 0.108 0 0
1 26 TRP QB 15 no 100.0 96.8 1.340 1.384 0.044 6 1 no 0.248 0 0
1 27 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 SER QB 31 no 40.0 100.0 0.057 0.057 0.000 1 0 no 0.006 0 0
1 29 ARG QG 17 no 100.0 71.1 0.072 0.101 0.029 5 0 no 0.206 0 0
1 30 LYS QB 16 no 100.0 97.4 3.184 3.269 0.085 5 0 no 0.261 0 0
1 32 CYS QB 2 no 100.0 98.4 0.679 0.689 0.011 16 0 no 0.105 0 0
1 33 GLY QA 9 no 100.0 99.8 2.276 2.279 0.004 10 4 no 0.093 0 0
1 34 PRO QB 25 no 100.0 98.3 1.201 1.221 0.021 3 0 no 0.185 0 0
1 34 PRO QD 23 no 100.0 100.0 0.002 0.002 0.000 4 3 no 0.058 0 0
1 35 PHE QB 12 no 50.0 66.8 0.024 0.036 0.012 7 0 no 0.233 0 0
1 36 VAL QG 24 no 100.0 0.0 0.000 0.005 0.005 3 0 no 0.092 0 0
stop_
save_
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