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 |
|
|
530648 |
4a54   |
18042 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4a54
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 6.024
_Stereo_assign_list.Total_e_high_states 83.280
_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 4 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 VAL QG 8 no 100.0 87.4 17.296 19.784 2.488 5 4 yes 1.178 7 29
1 8 PHE QD 37 no 100.0 100.0 10.380 10.380 0.000 1 0 no 0.006 0 0
1 9 TYR QD 7 no 100.0 67.3 3.019 4.488 1.469 5 1 yes 1.763 7 24
1 9 TYR QE 2 no 45.5 72.8 4.513 6.202 1.690 8 1 yes 1.467 18 22
1 10 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 VAL QG 34 no 100.0 100.0 0.399 0.399 0.000 1 0 no 0.000 0 0
1 16 LEU QB 42 no 100.0 100.0 1.211 1.211 0.000 1 1 no 0.000 0 0
1 16 LEU QD 6 no 100.0 100.0 0.521 0.521 0.000 6 2 no 0.000 0 0
1 17 LEU QB 25 no 100.0 100.0 2.995 2.995 0.000 2 1 no 0.005 0 0
1 17 LEU QD 13 no 100.0 100.0 0.646 0.646 0.000 3 2 no 0.000 0 0
1 18 ASN QB 33 no 100.0 100.0 0.740 0.740 0.000 1 0 no 0.000 0 0
1 18 ASN QD 24 no 100.0 100.0 0.205 0.205 0.000 2 1 no 0.000 0 0
1 19 ASN QD 32 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0
1 21 SER QB 41 no 100.0 100.0 1.871 1.871 0.000 1 1 no 0.005 0 0
1 25 GLY QA 5 no 100.0 100.0 0.016 0.016 0.000 6 2 no 0.195 0 0
1 26 VAL QG 1 no 100.0 100.0 9.758 9.758 0.000 9 4 no 0.000 0 0
1 29 ASN QB 31 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.061 0 0
1 30 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 PHE QD 4 no 100.0 98.1 18.981 19.343 0.361 6 2 yes 0.680 0 19
1 31 ASP QB 23 no 100.0 100.0 1.039 1.039 0.000 2 0 no 0.000 0 0
1 34 ASN QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 11 no 86.4 100.0 0.003 0.003 0.000 3 1 no 0.000 0 0
1 38 GLN QB 10 no 100.0 99.9 2.425 2.428 0.003 3 0 no 0.069 0 0
1 38 GLN QG 30 no 63.6 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0
1 39 LEU QD 3 no 22.7 100.0 0.059 0.059 0.000 6 0 no 0.000 0 0
1 41 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 45 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 47 LYS QG 20 no 18.2 99.9 0.144 0.144 0.000 2 0 no 0.049 0 0
1 50 VAL QG 29 no 100.0 100.0 0.581 0.581 0.000 1 0 no 0.000 0 0
1 52 LYS QG 19 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.119 0 0
1 53 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 LYS QB 18 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 56 ASP QB 14 no 100.0 100.0 0.420 0.420 0.000 3 3 no 0.000 0 0
1 58 ARG QD 17 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.081 0 0
1 58 ARG QG 16 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.081 0 0
1 60 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 60 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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