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 |
|
|
523169 |
2l6x   |
17327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 18.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 538.988
_Stereo_assign_list.Total_e_high_states 668.790
_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 6 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 14 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 19 VAL QG 36 no 85.0 11.6 12.392 107.056 94.664 1 0 yes 11.880 20 20
1 24 LEU QD 13 no 95.0 100.0 2.507 2.507 0.000 4 2 no 0.042 0 0
1 28 VAL QG 22 no 15.0 94.2 0.052 0.055 0.003 3 2 no 0.199 0 0
1 37 VAL QG 3 no 95.0 99.4 2.879 2.897 0.018 13 8 no 0.218 0 0
1 45 LEU QD 5 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.255 0 0
1 47 VAL QG 35 yes 90.0 38.2 24.568 64.334 39.766 1 0 yes 8.328 20 20
1 50 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 VAL QG 8 no 100.0 100.0 1.660 1.661 0.000 6 5 no 0.055 0 0
1 65 VAL QG 33 no 90.0 100.0 0.771 0.771 0.000 1 0 no 0.000 0 0
1 75 VAL QG 17 no 100.0 50.0 0.000 0.000 0.000 3 0 no 0.019 0 0
1 83 LEU QD 19 no 100.0 100.0 3.662 3.662 0.001 3 1 no 0.064 0 0
1 85 VAL QG 32 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.154 0 0
1 87 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 LEU QD 21 no 90.0 99.8 1.884 1.887 0.003 3 2 no 0.119 0 0
1 96 LEU QD 31 no 85.0 100.0 1.372 1.372 0.000 1 0 no 0.058 0 0
1 102 VAL QG 10 no 60.0 99.0 0.246 0.249 0.003 4 0 no 0.127 0 0
1 104 GLY QA 1 no 40.0 82.3 0.144 0.175 0.031 24 0 no 0.200 0 0
1 110 LEU QD 24 no 65.0 5.9 7.698 131.225 123.527 2 0 yes 10.617 40 40
1 112 VAL QG 23 no 0.0 0.0 0.000 165.816 165.816 2 0 yes 12.843 40 40
1 115 LEU QD 26 no 65.0 20.8 3.620 17.422 13.801 2 2 yes 3.860 20 20
1 116 VAL QG 30 no 45.0 100.0 0.407 0.407 0.000 1 0 no 0.025 0 0
1 118 LEU QD 18 no 100.0 42.5 46.515 109.521 63.007 3 1 yes 5.253 60 60
1 119 VAL QG 12 no 80.0 99.9 1.393 1.394 0.001 4 1 no 0.080 0 0
1 140 LEU QD 25 no 65.0 100.0 0.187 0.187 0.000 2 1 no 0.000 0 0
1 143 VAL QG 11 no 100.0 99.4 0.760 0.765 0.005 4 1 no 0.174 0 0
1 152 GLY QA 2 no 100.0 99.6 3.913 3.928 0.015 17 0 no 0.227 0 0
1 165 VAL QG 7 no 60.0 0.3 0.129 38.383 38.254 6 0 yes 5.051 40 40
1 185 VAL QG 29 no 90.0 100.0 0.191 0.191 0.000 1 0 no 0.000 0 0
1 192 LEU QD 9 no 100.0 99.5 2.959 2.974 0.014 5 0 no 0.252 0 0
1 204 LEU QD 28 no 100.0 100.0 3.428 3.429 0.001 1 0 no 0.077 0 0
1 208 LEU QD 37 no 10.0 100.0 0.035 0.035 0.000 1 1 no 0.000 0 0
1 212 VAL QG 14 no 40.0 99.7 0.196 0.196 0.001 4 3 no 0.091 0 0
1 216 LEU QD 20 no 15.0 98.9 0.020 0.020 0.000 3 2 no 0.059 0 0
1 224 VAL QG 6 no 5.0 87.9 0.099 0.113 0.014 6 0 no 0.186 0 0
1 226 VAL QG 4 no 100.0 99.4 6.109 6.145 0.035 10 6 no 0.339 0 0
stop_
save_
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