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 |
|
|
407594 |
1yfb   |
6478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yfb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 13.9
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 41.7
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 6508.115
_Stereo_assign_list.Total_e_high_states 6724.880
_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 13 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 1 no 100.0 0.6 20.961 3229.090 3208.129 19 9 yes 18.398 13 13
1 16 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 8 no 100.0 1.3 8.915 681.656 672.742 7 0 yes 13.834 4 4
1 19 ASP QB 21 no 100.0 70.9 1.013 1.430 0.417 4 0 yes 0.646 0 1
1 21 LEU QB 24 no 100.0 85.1 6.005 7.056 1.052 3 0 yes 1.025 1 1
1 22 GLY QA 13 yes 100.0 12.4 10.199 82.116 71.917 5 0 yes 8.416 1 2
1 23 ARG QB 7 no 100.0 56.3 4.228 7.508 3.280 7 0 yes 1.727 1 1
1 24 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 12 yes 100.0 88.9 7.979 8.979 1.000 5 0 yes 0.945 0 1
1 26 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 27 PRO QB 23 no 100.0 100.0 1.813 1.813 0.000 3 0 no 0.000 0 0
1 27 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 20 no 100.0 83.3 0.596 0.715 0.119 4 0 no 0.346 0 0
1 31 ARG QB 3 no 100.0 100.0 0.641 0.641 0.000 8 0 no 0.000 0 0
1 31 ARG QD 36 no 100.0 24.7 16.515 66.864 50.349 1 0 yes 7.096 1 1
1 34 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 19 no 100.0 98.9 0.875 0.885 0.010 4 0 no 0.101 0 0
1 38 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 18 no 100.0 96.3 1.186 1.231 0.046 4 0 no 0.214 0 0
1 40 ASP QB 6 yes 100.0 75.4 0.975 1.293 0.318 7 0 yes 0.561 0 1
1 42 LEU QB 17 no 100.0 100.0 0.231 0.231 0.000 4 0 no 0.000 0 0
1 42 LEU QD 35 no 100.0 19.8 16.928 85.335 68.407 1 0 yes 8.271 1 1
1 43 GLU QB 2 yes 100.0 15.5 38.864 250.820 211.956 11 7 yes 11.970 5 5
1 45 TYR QB 34 no 100.0 100.0 1.706 1.706 0.000 2 2 no 0.005 0 0
1 45 TYR QD 10 no 100.0 100.0 11.766 11.768 0.003 6 2 no 0.051 0 0
1 45 TYR QE 5 no 100.0 97.0 45.573 46.998 1.426 8 4 yes 1.186 1 1
1 46 VAL QG 22 no 100.0 100.0 4.535 4.535 0.000 3 0 no 0.000 0 0
1 48 ASP QB 16 yes 100.0 84.2 0.375 0.446 0.070 4 0 no 0.246 0 0
1 53 LEU QB 15 no 100.0 91.1 0.213 0.234 0.021 4 0 no 0.145 0 0
1 54 LYS QG 33 no 100.0 0.0 0.000 0.018 0.018 2 2 no 0.126 0 0
1 55 LYS QB 14 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.126 0 0
1 56 TYR QB 4 no 100.0 0.2 2.062 894.409 892.347 8 4 yes 12.985 4 4
1 56 TYR QD 9 no 100.0 0.9 5.994 643.825 637.830 7 4 yes 15.308 5 6
1 56 TYR QE 11 no 100.0 1.0 6.619 693.262 686.642 6 4 yes 15.837 4 5
1 58 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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