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 |
|
|
379370 |
1hsn   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hsn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 49
_Stereo_assign_list.Total_e_low_states 5.623
_Stereo_assign_list.Total_e_high_states 6.055
_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 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 1 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 3 PRO QD 5 no 100.0 0.0 0.000 0.236 0.236 12 0 no 0.773 0 20
1 3 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 8 no 0.0 0.0 0.000 0.035 0.035 8 0 no 0.331 0 0
1 7 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QD 4 no 32.7 100.0 0.001 0.001 0.000 12 0 no 0.000 0 0
1 15 SER QB 46 no 100.0 0.0 0.000 0.184 0.184 2 0 no 0.704 0 9
1 19 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 26 no 0.0 0.0 0.000 0.636 0.636 4 0 yes 0.726 0 54
1 24 GLU QB 17 no 100.0 0.0 0.000 0.053 0.053 6 0 no 0.339 0 0
1 24 GLU QG 16 no 100.0 0.0 0.000 0.255 0.255 6 0 no 0.532 0 2
1 25 HIS QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.167 0 0
1 26 PRO QD 15 no 100.0 0.0 0.000 0.368 0.368 6 0 no 0.608 0 1
1 27 GLY QA 25 no 0.0 0.0 0.000 0.205 0.205 4 0 no 0.462 0 0
1 28 LEU QB 24 no 100.0 0.0 0.000 0.060 0.060 4 0 no 0.313 0 0
1 29 SER QB 14 no 100.0 0.0 0.000 0.108 0.108 6 0 no 0.482 0 0
1 30 ILE QG 42 no 100.0 0.0 0.000 0.245 0.245 2 0 no 0.599 0 18
1 32 ASP QB 1 no 89.8 0.0 0.000 0.344 0.344 16 0 no 0.585 0 6
1 37 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 38 GLY QA 13 no 100.0 0.0 0.000 0.187 0.187 6 0 no 0.712 0 7
1 39 GLU QB 41 no 0.0 0.0 0.000 0.321 0.321 2 0 no 0.632 0 19
1 40 MET QG 40 no 0.0 0.0 0.000 0.192 0.192 2 0 no 0.709 0 6
1 41 TRP QB 39 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.276 0 0
1 42 ASN QD 18 no 53.1 98.1 0.409 0.417 0.008 5 0 no 0.401 0 0
1 43 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QD 6 no 44.9 76.6 0.023 0.030 0.007 9 0 no 0.244 0 0
1 48 ASP QB 12 no 0.0 0.0 0.000 0.053 0.053 6 0 no 0.410 0 0
1 49 LYS QD 7 no 100.0 0.0 0.000 0.148 0.148 8 0 no 0.501 0 1
1 49 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 36 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.343 0 0
1 50 GLN QE 11 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.308 0 0
1 51 PRO QB 35 no 100.0 0.0 0.000 0.163 0.163 2 0 no 0.487 0 0
1 51 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QG 34 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.312 0 0
1 52 TYR QB 2 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.261 0 0
1 53 GLU QB 21 no 100.0 0.0 0.000 0.147 0.147 4 0 no 0.498 0 0
1 58 LYS QB 33 no 100.0 0.0 0.000 0.060 0.060 2 0 no 0.475 0 0
1 63 TYR QB 32 no 100.0 0.0 0.000 0.223 0.223 2 0 no 0.642 0 14
1 64 GLU QB 20 no 100.0 0.0 0.000 0.421 0.421 4 0 no 0.639 0 13
1 64 GLU QG 10 no 0.0 0.0 0.000 0.127 0.127 6 0 no 0.495 0 0
1 66 ASP QB 9 no 85.7 0.0 0.000 0.541 0.541 6 0 yes 0.611 0 39
1 74 GLY QA 19 no 0.0 0.0 0.000 0.186 0.186 4 0 no 0.484 0 0
1 75 LYS QB 31 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.620 0 1
stop_
save_
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