NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382579 |
1jkz   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jkz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_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 0.376
_Stereo_assign_list.Total_e_high_states 21.113
_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 5 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 LEU QB 18 no 100.0 98.7 0.931 0.943 0.012 11 4 no 0.166 0 0
1 6 LEU QD 1 no 45.0 72.5 0.005 0.007 0.002 22 4 no 0.189 0 0
1 10 TYR QB 11 no 20.0 84.0 0.057 0.068 0.011 12 0 no 0.199 0 0
1 11 ARG QG 28 no 35.0 97.4 0.089 0.092 0.002 6 0 no 0.120 0 0
1 12 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 13 VAL QG 3 no 100.0 99.9 1.120 1.121 0.002 19 3 no 0.157 0 0
1 14 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 15 PHE QB 15 no 100.0 99.6 0.095 0.095 0.000 11 0 no 0.085 0 0
1 15 PHE QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 13 no 100.0 99.5 1.323 1.329 0.006 12 4 no 0.096 0 0
1 17 ASN QD 34 no 100.0 100.0 0.196 0.196 0.000 5 4 no 0.000 0 0
1 20 CYS QB 12 no 100.0 98.3 2.416 2.457 0.041 12 2 no 0.219 0 0
1 21 ASP QB 20 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.139 0 0
1 22 ASP QB 27 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.172 0 0
1 23 HIS QB 10 no 100.0 0.0 0.000 0.048 0.048 12 0 no 0.254 0 0
1 24 CYS QB 5 no 100.0 99.5 1.724 1.732 0.009 16 8 no 0.099 0 0
1 26 ASN QB 21 yes 100.0 100.0 0.143 0.143 0.000 10 4 no 0.000 0 0
1 26 ASN QD 24 no 100.0 99.3 0.426 0.429 0.003 8 4 no 0.096 0 0
1 27 LYS QG 38 no 100.0 95.9 0.932 0.972 0.040 1 0 no 0.342 0 0
1 29 HIS QB 32 no 85.0 91.4 0.031 0.034 0.003 5 0 no 0.147 0 0
1 30 LEU QB 4 no 100.0 99.8 0.369 0.369 0.001 16 7 no 0.077 0 0
1 30 LEU QD 2 no 40.0 99.5 0.490 0.493 0.002 22 6 no 0.122 0 0
1 31 ILE QG 9 no 100.0 97.7 1.970 2.017 0.046 12 0 no 0.239 0 0
1 33 GLY QA 17 no 10.0 90.8 0.010 0.011 0.001 11 4 no 0.099 0 0
1 35 CYS QB 25 no 100.0 100.0 0.039 0.039 0.000 7 1 no 0.000 0 0
1 36 HIS QB 19 no 95.0 99.2 0.056 0.056 0.000 10 0 no 0.093 0 0
1 37 ASN QB 31 no 40.0 98.6 0.055 0.056 0.001 5 0 no 0.101 0 0
1 38 TRP QB 7 no 35.0 43.1 0.042 0.098 0.056 13 3 no 0.331 0 0
1 40 CYS QB 16 no 100.0 93.9 0.537 0.571 0.035 11 2 no 0.182 0 0
1 41 PHE QB 8 no 100.0 99.9 1.369 1.370 0.001 12 0 no 0.077 0 0
1 41 PHE QE 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 14 no 100.0 99.0 2.989 3.018 0.029 12 5 no 0.183 0 0
1 44 GLN QB 6 no 100.0 100.0 1.323 1.324 0.000 14 4 no 0.035 0 0
1 44 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 45 ASN QB 22 no 100.0 98.6 0.456 0.463 0.007 9 3 no 0.097 0 0
1 45 ASN QD 30 no 30.0 100.0 0.057 0.057 0.000 6 3 no 0.000 0 0
1 46 CYS QB 23 no 100.0 99.9 1.487 1.489 0.002 8 1 no 0.108 0 0
stop_
save_
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