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 |
|
|
610114 |
2n8b   |
25844 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 21.2
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 48.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 125.498
_Stereo_assign_list.Total_e_high_states 361.939
_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 1 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 GLY QA 21 no 70.0 11.6 0.877 7.557 6.680 3 1 yes 2.059 20 20
1 13 LEU QD 3 no 40.0 25.6 3.713 14.501 10.788 12 8 yes 2.971 20 30
1 14 LEU QB 26 yes 95.0 14.4 0.314 2.188 1.874 2 2 yes 1.238 15 40
1 14 LEU QD 32 no 70.0 25.1 0.395 1.571 1.176 1 0 yes 1.421 20 20
1 15 PHE QB 18 no 100.0 46.6 17.369 37.241 19.872 4 2 yes 4.950 40 59
1 15 PHE QD 17 yes 100.0 88.6 39.029 44.028 4.999 4 1 yes 2.354 20 20
1 16 ARG QB 20 no 100.0 55.7 0.478 0.859 0.381 3 0 yes 0.653 0 11
1 16 ARG QG 31 no 95.0 98.0 0.970 0.989 0.019 1 0 no 0.279 0 0
1 17 CYS QB 2 no 100.0 46.5 10.400 22.344 11.944 12 2 yes 2.404 40 59
1 18 ARG QB 23 no 45.0 18.3 0.045 0.247 0.202 2 0 yes 0.750 0 11
1 18 ARG QD 24 no 100.0 98.4 0.637 0.647 0.011 2 1 no 0.000 0 0
1 18 ARG QG 30 no 95.0 76.5 0.064 0.083 0.020 1 0 no 0.627 0 1
1 19 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 ARG QG 16 no 10.0 100.0 0.008 0.008 0.000 4 0 no 0.008 0 0
1 22 ASP QB 29 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 23 CYS QB 15 yes 80.0 57.1 6.875 12.050 5.175 4 0 yes 3.054 24 36
1 24 PRO QB 28 no 25.0 83.3 0.009 0.011 0.002 1 0 no 0.135 0 0
1 25 GLY QA 14 no 100.0 99.4 1.080 1.086 0.006 4 0 no 0.279 0 0
1 27 CYS QB 19 no 100.0 99.6 1.020 1.024 0.005 3 0 no 0.171 0 0
1 28 ILE QG 11 no 100.0 98.6 1.278 1.296 0.018 6 0 no 0.260 0 0
1 29 CYS QB 1 no 100.0 13.3 7.979 59.792 51.813 14 0 yes 7.168 27 58
1 30 ARG QB 10 no 100.0 46.2 0.806 1.744 0.938 6 0 yes 1.008 2 30
1 30 ARG QD 6 no 100.0 90.5 3.223 3.560 0.337 10 2 yes 0.612 0 11
1 31 GLY QA 22 no 100.0 100.0 0.044 0.044 0.000 2 0 no 0.000 0 0
1 32 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ASN QD 25 no 100.0 100.0 0.585 0.585 0.000 2 2 no 0.000 0 0
1 33 GLY QA 8 yes 100.0 48.1 4.684 9.736 5.052 7 1 no 0.342 0 0
1 34 TYR QB 9 no 100.0 93.7 8.229 8.778 0.549 7 2 yes 0.847 0 20
1 34 TYR QD 5 yes 100.0 96.8 59.360 61.296 1.936 11 5 yes 0.888 0 26
1 34 TYR QE 4 yes 100.0 98.1 66.374 67.692 1.318 11 3 yes 1.286 19 38
1 35 CYS QB 13 yes 80.0 34.3 0.174 0.507 0.333 6 3 no 0.774 0 10
1 36 GLY QA 7 no 100.0 89.0 0.419 0.471 0.052 8 5 no 0.675 0 3
stop_
save_
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