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 |
|
|
610125 |
2n8c   |
25845 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 45.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 118.637
_Stereo_assign_list.Total_e_high_states 374.242
_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 2 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLY QA 21 no 100.0 39.1 3.014 7.701 4.686 3 1 yes 1.159 3 20
1 14 LEU QD 3 no 10.0 3.8 0.239 6.294 6.055 12 8 yes 2.283 20 24
1 15 LEU QB 26 no 50.0 16.9 0.335 1.978 1.644 2 2 yes 1.251 12 35
1 15 LEU QD 32 no 70.0 26.8 0.244 0.909 0.666 1 0 yes 1.485 8 10
1 16 PHE QB 18 no 100.0 46.8 18.457 39.470 21.013 4 2 yes 4.537 40 59
1 16 PHE QD 17 yes 100.0 89.3 41.527 46.515 4.988 4 1 yes 2.265 20 20
1 17 ARG QB 20 no 100.0 49.1 0.377 0.768 0.391 3 0 yes 0.581 0 11
1 17 ARG QG 31 no 100.0 99.8 1.307 1.310 0.003 1 0 no 0.136 0 0
1 18 CYS QB 2 no 100.0 48.8 10.632 21.771 11.140 12 2 yes 2.317 40 60
1 19 ARG QB 23 no 60.0 2.6 0.006 0.226 0.220 2 0 no 0.749 0 9
1 19 ARG QD 24 no 100.0 99.2 0.482 0.486 0.004 2 1 no 0.000 0 0
1 19 ARG QG 30 no 85.0 18.1 0.012 0.066 0.054 1 0 no 0.614 0 3
1 20 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ARG QG 16 no 5.0 99.8 0.006 0.006 0.000 4 0 no 0.015 0 0
1 23 ASP QB 29 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 24 CYS QB 15 yes 80.0 62.6 4.809 7.678 2.869 4 0 yes 2.186 23 34
1 25 PRO QB 28 no 15.0 92.9 0.006 0.007 0.000 1 0 no 0.086 0 0
1 26 GLY QA 14 no 100.0 99.6 1.013 1.017 0.004 4 0 no 0.219 0 0
1 28 CYS QB 19 no 100.0 99.8 1.085 1.087 0.002 3 0 no 0.171 0 0
1 29 ILE QG 11 no 100.0 98.5 1.356 1.376 0.020 6 0 no 0.239 0 0
1 30 CYS QB 1 no 100.0 13.2 7.854 59.664 51.810 14 0 yes 7.177 24 57
1 31 ARG QB 10 no 100.0 46.9 0.836 1.781 0.946 6 0 yes 1.010 1 32
1 31 ARG QD 6 no 100.0 91.0 3.532 3.883 0.351 10 2 yes 0.605 0 10
1 32 GLY QA 22 no 100.0 100.0 0.047 0.047 0.000 2 0 no 0.000 0 0
1 33 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ASN QD 25 no 100.0 100.0 0.606 0.606 0.000 2 2 no 0.000 0 0
1 34 GLY QA 8 yes 100.0 43.8 5.076 11.590 6.514 7 1 no 0.000 0 0
1 35 TYR QB 9 no 100.0 93.5 8.175 8.739 0.564 7 2 yes 0.761 0 20
1 35 TYR QD 5 yes 100.0 97.1 66.416 68.426 2.010 11 5 yes 2.082 15 29
1 35 TYR QE 4 yes 100.0 97.1 77.613 79.972 2.358 11 3 yes 1.793 19 41
1 36 CYS QB 13 yes 90.0 41.6 0.219 0.526 0.308 6 3 no 0.684 0 10
1 37 GLY QA 7 no 100.0 95.0 0.324 0.342 0.017 8 5 no 0.684 0 3
stop_
save_
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