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 |
|
|
631226 |
6gv6   |
34288 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gv6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.158
_Stereo_assign_list.Total_e_high_states 45.086
_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 3 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 5 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 10 no 100.0 99.9 2.583 2.587 0.004 8 0 no 0.142 0 0
1 8 PRO QD 20 no 95.0 100.0 0.257 0.257 0.000 3 2 no 0.036 0 0
1 9 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 2 no 100.0 0.0 0.000 0.005 0.005 22 4 no 0.154 0 0
1 15 ASP QB 6 no 85.0 97.7 0.503 0.515 0.012 10 2 no 0.218 0 0
1 16 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 30 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 17 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 18 ARG QB 36 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.128 0 0
1 19 VAL QG 1 no 100.0 100.0 4.716 4.717 0.001 24 0 no 0.071 0 0
1 20 PHE QB 9 no 100.0 99.7 1.670 1.675 0.004 9 3 no 0.212 0 0
1 20 PHE QD 5 no 100.0 99.9 22.005 22.025 0.020 10 2 no 0.248 0 0
1 21 ASN QD 19 no 100.0 98.5 0.915 0.929 0.014 3 0 no 0.155 0 0
1 22 HIS QB 8 no 100.0 99.5 2.145 2.157 0.011 9 1 no 0.261 0 0
1 24 GLY QA 29 no 100.0 98.8 0.568 0.575 0.007 2 0 no 0.201 0 0
1 25 GLU QB 16 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 27 TYR QB 3 no 100.0 100.0 1.211 1.211 0.000 12 2 no 0.026 0 0
1 28 CYS QB 11 no 100.0 99.8 0.366 0.367 0.001 7 4 no 0.082 0 0
1 30 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 7 no 100.0 98.7 3.734 3.783 0.050 9 0 no 0.377 0 0
1 35 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QD 13 no 100.0 99.2 0.849 0.855 0.006 6 0 no 0.224 0 0
1 40 GLU QB 26 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.220 0 0
1 40 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 41 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 37 no 80.0 98.3 0.255 0.259 0.004 1 0 no 0.287 0 0
1 45 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 CYS QB 4 no 100.0 99.8 3.150 3.156 0.006 10 2 no 0.217 0 0
1 50 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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