NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379673 |
1i2v   |
4976 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i2v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.083
_Stereo_assign_list.Total_e_high_states 7.284
_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 ASP QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 2 LYS QB 43 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.124 0 0
1 3 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.033 0 0
1 5 GLY QA 4 no 0.0 0.0 0.000 0.001 0.001 10 8 no 0.068 0 0
1 6 SER QB 21 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.171 0 0
1 7 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 8 VAL QG 3 no 94.4 100.0 1.039 1.039 0.000 11 0 no 0.000 0 0
1 12 VAL QG 15 no 100.0 0.1 0.000 0.001 0.001 7 2 no 0.056 0 0
1 13 ASN QB 12 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.093 0 0
1 13 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 14 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 16 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 ASP QB 31 yes 100.0 99.5 0.293 0.295 0.001 3 0 no 0.063 0 0
1 18 CYS QB 8 yes 100.0 99.9 1.183 1.183 0.001 8 0 no 0.060 0 0
1 19 ASN QB 19 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.068 0 0
1 19 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 20 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QB 40 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.156 0 0
1 21 GLU QG 7 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.075 0 0
1 22 CYS QB 2 yes 100.0 98.6 0.668 0.677 0.009 13 0 no 0.120 0 0
1 23 LEU QB 14 yes 100.0 97.0 0.354 0.366 0.011 7 0 no 0.124 0 0
1 24 LEU QB 39 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.167 0 0
1 25 ARG QB 17 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.179 0 0
1 25 ARG QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 26 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 31 HIS QB 30 yes 100.0 100.0 0.439 0.439 0.000 3 0 no 0.000 0 0
1 32 CYS QB 27 yes 100.0 100.0 2.794 2.794 0.000 4 0 no 0.027 0 0
1 33 GLY QA 16 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.086 0 0
1 34 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 26 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.080 0 0
1 37 ASN QB 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 38 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 39 ASN QB 9 no 94.4 0.0 0.000 0.006 0.006 8 4 no 0.127 0 0
1 39 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.064 0 0
1 40 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 41 TRP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 42 CYS QB 5 yes 100.0 100.0 0.430 0.430 0.000 9 0 no 0.000 0 0
1 43 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_
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