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 |
|
|
609164 |
5ggm   |
36005 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ggm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.532
_Stereo_assign_list.Total_e_high_states 138.682
_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 LEU QD 11 no 40.0 98.3 0.021 0.021 0.000 9 4 no 0.060 0 0
1 12 PHE QD 15 no 100.0 100.0 4.295 4.295 0.000 8 2 no 0.000 0 0
1 12 PHE QE 31 no 100.0 100.0 2.186 2.186 0.000 2 1 no 0.000 0 0
1 16 PHE QD 28 no 100.0 94.3 0.216 0.229 0.013 2 0 no 0.171 0 0
1 16 PHE QE 24 no 100.0 99.8 2.599 2.603 0.004 3 0 no 0.168 0 0
1 18 LEU QD 13 no 80.0 100.0 0.729 0.729 0.000 8 0 no 0.000 0 0
1 19 PHE QD 27 no 100.0 100.0 18.973 18.974 0.001 2 0 no 0.071 0 0
1 25 GLY QA 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 32 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 VAL QG 10 no 100.0 77.6 0.133 0.172 0.038 9 2 no 0.456 0 0
1 39 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 48 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 55 VAL QG 12 no 70.0 43.8 0.004 0.009 0.005 8 0 no 0.187 0 0
1 58 ASP QB 38 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.028 0 0
1 60 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 37 no 10.0 97.7 0.093 0.095 0.002 1 0 no 0.099 0 0
1 65 PHE QD 30 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 65 PHE QE 29 no 90.0 100.0 4.128 4.128 0.000 2 1 no 0.000 0 0
1 68 PHE QD 36 no 60.0 94.0 0.075 0.079 0.005 1 0 no 0.181 0 0
1 69 LEU QD 1 no 90.0 95.2 1.215 1.276 0.061 20 5 no 0.412 0 0
1 89 PHE QD 6 no 100.0 89.9 8.129 9.040 0.910 9 0 yes 1.227 4 8
1 89 PHE QE 8 no 100.0 97.8 19.964 20.420 0.456 9 1 yes 0.885 0 9
1 91 VAL QG 5 no 100.0 100.0 1.535 1.535 0.000 10 0 no 0.000 0 0
1 92 PHE QD 18 no 100.0 100.0 18.073 18.074 0.001 5 0 no 0.062 0 0
1 98 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 99 TYR QD 35 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.424 0 0
1 105 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 108 VAL QG 4 no 90.0 100.0 0.477 0.477 0.000 12 2 no 0.000 0 0
1 112 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.056 0 0
1 116 LEU QD 3 no 100.0 96.9 1.061 1.096 0.034 12 1 no 0.378 0 0
1 121 VAL QG 7 no 100.0 100.0 1.897 1.897 0.000 9 1 no 0.000 0 0
1 136 VAL QG 2 no 100.0 100.0 0.448 0.448 0.000 12 0 no 0.035 0 0
1 138 TYR QD 34 no 100.0 100.0 6.031 6.031 0.000 1 0 no 0.000 0 0
1 138 TYR QE 21 no 100.0 100.0 24.394 24.394 0.000 4 0 no 0.000 0 0
1 141 PHE QD 19 no 100.0 100.0 1.925 1.925 0.000 5 1 no 0.000 0 0
1 141 PHE QE 20 no 100.0 100.0 18.182 18.182 0.000 4 0 no 0.038 0 0
1 142 VAL QG 14 no 100.0 100.0 0.350 0.350 0.000 8 1 no 0.014 0 0
1 143 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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