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 |
|
|
578593 |
2mqg   |
25032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 20
_Stereo_assign_list.Total_e_low_states 0.029
_Stereo_assign_list.Total_e_high_states 17.525
_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 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ILE QG 43 no 70.0 100.0 0.769 0.769 0.000 1 0 no 0.000 0 0
1 12 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 SER QB 16 no 100.0 100.0 1.793 1.793 0.000 6 0 no 0.021 0 0
1 17 ILE QG 42 no 15.0 99.5 0.062 0.063 0.000 1 0 no 0.056 0 0
1 19 PRO QB 34 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.163 0 0
1 21 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.074 0 0
1 21 ASN QD 38 no 5.0 100.0 0.024 0.024 0.000 3 3 no 0.000 0 0
1 23 ASN QD 17 no 65.0 99.1 0.044 0.045 0.000 6 1 no 0.050 0 0
1 25 ASN QD 15 no 100.0 99.8 0.887 0.889 0.002 6 0 no 0.080 0 0
1 30 LYS QG 33 no 75.0 99.7 0.399 0.400 0.001 3 0 no 0.057 0 0
1 31 GLN QE 1 no 45.0 97.4 0.337 0.346 0.009 10 3 no 0.182 0 0
1 33 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 36 GLY QA 8 no 100.0 100.0 0.146 0.146 0.000 7 0 no 0.025 0 0
1 38 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 LEU QB 39 no 90.0 98.4 0.156 0.158 0.003 2 0 no 0.133 0 0
1 49 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 52 TRP QB 6 no 95.0 99.8 1.056 1.058 0.002 8 2 no 0.072 0 0
1 54 SER QB 4 no 10.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 56 ASN QD 7 no 50.0 99.1 0.123 0.124 0.001 8 6 no 0.116 0 0
1 57 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 57 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 GLN QE 3 no 100.0 99.9 2.137 2.139 0.003 9 5 no 0.129 0 0
1 59 GLN QG 19 no 95.0 96.6 0.003 0.003 0.000 6 4 no 0.144 0 0
1 61 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 18 no 85.0 99.9 0.860 0.861 0.001 6 2 no 0.065 0 0
1 64 ASN QD 37 no 55.0 99.9 0.356 0.356 0.000 3 3 no 0.047 0 0
1 70 GLY QA 9 no 100.0 99.9 1.421 1.422 0.001 7 3 no 0.067 0 0
1 71 LEU QB 5 no 45.0 99.4 0.249 0.250 0.001 8 1 no 0.108 0 0
1 74 GLY QA 2 no 100.0 100.0 2.067 2.068 0.001 9 2 no 0.068 0 0
1 78 GLY QA 29 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.116 0 0
1 80 PRO QB 36 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.064 0 0
1 86 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 87 GLY QA 11 no 100.0 99.9 2.284 2.285 0.001 6 0 no 0.092 0 0
1 88 SER QB 24 no 35.0 100.0 0.167 0.167 0.000 4 0 no 0.000 0 0
1 91 GLY QA 23 no 85.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0
1 94 ILE QG 40 no 90.0 100.0 1.865 1.866 0.000 2 2 no 0.050 0 0
1 95 LEU QB 32 no 70.0 99.9 0.157 0.157 0.000 3 0 no 0.052 0 0
1 98 ASN QD 31 no 20.0 99.9 0.113 0.113 0.000 3 0 no 0.022 0 0
stop_
save_
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