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 |
|
|
633188 |
6e5i   |
30497 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e5i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.371
_Stereo_assign_list.Total_e_high_states 33.696
_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 ASN QB 18 no 60.0 11.1 0.016 0.147 0.131 8 4 no 0.575 0 3
1 1 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 2 ASP QB 15 no 30.0 55.4 0.008 0.015 0.007 9 0 no 0.212 0 0
1 3 LYS QG 25 no 30.0 91.1 0.251 0.275 0.024 6 3 no 0.120 0 0
1 5 LYS QG 27 no 100.0 47.1 0.013 0.029 0.015 5 1 no 0.257 0 0
1 6 GLU QG 17 no 20.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 LEU QB 8 yes 100.0 100.0 0.454 0.454 0.000 14 9 no 0.000 0 0
1 7 LEU QD 2 no 100.0 80.8 6.316 7.819 1.503 32 18 yes 2.372 4 11
1 9 LYS QB 26 no 100.0 100.0 0.038 0.038 0.000 5 1 no 0.380 0 0
1 9 LYS QG 22 no 90.0 83.4 0.001 0.001 0.000 6 1 no 0.114 0 0
1 10 ARG QB 7 yes 100.0 100.0 0.457 0.457 0.000 14 3 no 0.014 0 0
1 10 ARG QD 12 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.014 0 0
1 10 ARG QG 10 no 30.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 11 TYR QB 6 no 100.0 51.4 1.480 2.879 1.398 17 7 no 0.000 0 0
1 13 CYS QB 5 yes 100.0 25.0 0.596 2.387 1.791 18 6 no 0.329 0 0
1 14 GLU QG 19 no 20.0 33.1 0.024 0.074 0.050 7 1 no 0.415 0 0
1 15 VAL QG 1 no 50.0 35.5 2.424 6.826 4.403 38 14 yes 1.762 25 59
1 16 ARG QB 14 no 70.0 99.4 0.048 0.048 0.000 9 0 no 0.052 0 0
1 16 ARG QG 20 no 100.0 89.8 0.043 0.048 0.005 6 0 no 0.414 0 0
1 17 CYS QB 9 no 100.0 100.0 0.918 0.918 0.000 13 0 no 0.000 0 0
1 18 ASP QB 21 no 80.0 96.9 0.282 0.291 0.009 6 1 no 0.226 0 0
1 20 PRO QB 24 no 70.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 PRO QD 11 no 100.0 100.0 0.008 0.008 0.000 12 4 no 0.145 0 0
1 20 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 TYR QB 4 yes 100.0 49.7 1.032 2.077 1.045 19 9 no 0.506 0 2
1 23 GLU QB 16 no 90.0 100.0 0.050 0.050 0.000 8 0 no 0.000 0 0
1 24 VAL QG 3 no 90.0 78.9 6.601 8.361 1.760 30 13 yes 1.871 3 6
1 25 HIS QB 13 no 70.0 40.0 0.153 0.383 0.230 10 2 no 0.875 0 4
1 26 CYS QB 28 no 70.0 100.0 0.111 0.111 0.000 5 2 no 0.001 0 0
stop_
save_
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