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 |
|
|
562805 |
2m6n   |
19147 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.500
_Stereo_assign_list.Total_e_high_states 72.862
_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 14 LEU QB 17 no 100.0 100.0 0.858 0.858 0.000 7 0 no 0.038 0 0
1 15 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.047 0 0
1 15 LYS QD 12 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 15 LYS QE 22 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
1 17 CYS QB 2 no 100.0 100.0 8.003 8.003 0.000 20 2 no 0.022 0 0
1 18 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 13 no 100.0 100.0 0.431 0.431 0.000 10 3 no 0.017 0 0
1 19 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 19 ARG QG 16 no 100.0 100.0 2.091 2.091 0.000 8 1 no 0.022 0 0
1 20 CYS QB 18 no 100.0 100.0 2.342 2.342 0.000 7 3 no 0.000 0 0
1 21 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 23 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QB 11 no 100.0 100.0 1.384 1.384 0.000 10 2 no 0.046 0 0
1 27 ASP QB 5 no 100.0 100.0 3.492 3.492 0.000 16 3 no 0.028 0 0
1 28 CYS QB 40 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 30 LEU QB 6 no 100.0 99.9 2.551 2.552 0.001 15 7 no 0.078 0 0
1 30 LEU QD 3 no 100.0 100.0 11.243 11.243 0.000 17 5 no 0.046 0 0
1 31 GLN QB 10 no 100.0 100.0 4.365 4.365 0.000 11 3 no 0.046 0 0
1 31 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QB 7 no 95.0 0.0 0.000 0.004 0.004 14 2 no 0.125 0 0
1 32 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 32 ARG QH2 39 no 65.0 13.0 1.708 13.181 11.473 2 0 yes 3.753 36 40
1 35 CYS QB 4 no 100.0 100.0 5.824 5.825 0.001 16 3 no 0.065 0 0
1 36 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 8 no 100.0 100.0 3.078 3.078 0.000 12 2 no 0.042 0 0
1 37 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 38 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 CYS QB 1 no 100.0 99.9 9.737 9.744 0.008 24 9 no 0.101 0 0
1 41 GLY QA 23 no 100.0 99.7 1.434 1.438 0.004 5 4 no 0.121 0 0
1 42 PHE QB 21 no 100.0 100.0 1.466 1.466 0.000 6 3 no 0.020 0 0
1 43 ASP QB 27 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 44 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 45 CYS QB 15 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.298 0 0
1 48 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 14 no 100.0 100.0 0.639 0.639 0.000 8 0 no 0.021 0 0
1 51 ASN QB 19 no 100.0 100.0 0.719 0.719 0.000 6 0 no 0.012 0 0
1 51 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 58 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
stop_
save_
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