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 |
|
|
425989 |
2gt3   |
6090 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gt3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.786
_Stereo_assign_list.Total_e_high_states 43.041
_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 9 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 VAL QG 2 no 100.0 100.0 2.791 2.791 0.000 21 3 no 0.000 0 0
1 16 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLY QA 30 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.027 0 0
1 25 VAL QG 7 no 100.0 100.0 0.202 0.202 0.000 16 0 no 0.000 0 0
1 28 LEU QD 14 no 100.0 100.0 0.142 0.142 0.000 11 3 no 0.000 0 0
1 31 VAL QG 5 no 100.0 100.0 2.206 2.206 0.000 18 1 no 0.000 0 0
1 39 VAL QG 12 no 100.0 100.0 2.418 2.418 0.000 13 0 no 0.000 0 0
1 42 GLY QA 27 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.085 0 0
1 51 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 11 no 100.0 100.0 0.739 0.739 0.000 13 0 no 0.000 0 0
1 59 LEU QD 6 no 40.0 100.0 0.098 0.098 0.000 18 5 no 0.000 0 0
1 63 LEU QD 16 no 85.0 100.0 0.291 0.291 0.000 8 0 no 0.000 0 0
1 65 GLY QA 10 no 45.0 100.0 0.005 0.005 0.000 13 0 no 0.002 0 0
1 66 VAL QG 9 no 100.0 100.0 0.805 0.805 0.000 14 2 no 0.000 0 0
1 72 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 VAL QG 1 no 100.0 100.0 2.760 2.760 0.000 23 1 no 0.000 0 0
1 89 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 17 no 20.0 98.8 0.013 0.013 0.000 8 1 no 0.029 0 0
1 97 VAL QG 38 no 30.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 100 VAL QG 32 no 100.0 100.0 1.705 1.705 0.000 2 0 no 0.000 0 0
1 105 VAL QG 29 no 100.0 100.0 2.484 2.484 0.000 3 0 no 0.000 0 0
1 111 LEU QD 3 no 100.0 100.0 0.619 0.619 0.000 21 4 no 0.000 0 0
1 112 LEU QD 37 no 50.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
1 114 VAL QG 13 no 50.0 100.0 0.106 0.106 0.000 13 1 no 0.000 0 0
1 124 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLY QA 20 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 154 LEU QD 8 no 100.0 100.0 1.945 1.945 0.000 14 0 no 0.000 0 0
1 162 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 176 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 189 GLN QE 22 no 15.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 190 TYR QE 28 yes 85.0 83.6 19.305 23.091 3.786 3 0 yes 4.183 6 8
1 194 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 197 GLY QA 19 no 75.0 98.2 0.006 0.006 0.000 6 0 no 0.037 0 0
1 200 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 205 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 206 VAL QG 4 no 95.0 100.0 0.574 0.574 0.000 19 0 no 0.000 0 0
stop_
save_
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