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 |
|
|
560055 |
2m36   |
18946 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m36
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 7.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 39.045
_Stereo_assign_list.Total_e_high_states 157.104
_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 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 7 no 100.0 100.0 3.352 3.352 0.000 12 2 no 0.031 0 0
1 3 ASN QD 12 no 100.0 100.0 0.653 0.653 0.000 11 2 no 0.003 0 0
1 5 LYS QB 20 no 100.0 100.0 3.327 3.327 0.000 7 0 no 0.000 0 0
1 6 GLY QA 16 no 100.0 100.0 0.590 0.590 0.000 8 0 no 0.000 0 0
1 8 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 19 no 100.0 100.0 0.362 0.362 0.000 7 0 no 0.000 0 0
1 8 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 CYS QB 14 no 100.0 100.0 1.432 1.432 0.000 9 2 no 0.000 0 0
1 11 ASN QB 22 no 100.0 100.0 2.156 2.156 0.000 7 2 no 0.009 0 0
1 11 ASN QD 13 no 100.0 100.0 0.722 0.722 0.000 10 2 no 0.005 0 0
1 14 GLU QB 23 no 100.0 100.0 3.024 3.024 0.000 6 2 no 0.000 0 0
1 14 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 CYS QB 3 no 100.0 100.0 1.702 1.702 0.000 16 3 no 0.011 0 0
1 16 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLY QA 21 no 100.0 100.0 1.394 1.394 0.000 7 2 no 0.000 0 0
1 19 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 8 no 100.0 100.0 6.386 6.386 0.000 12 3 no 0.015 0 0
1 20 CYS QB 11 no 100.0 100.0 1.315 1.315 0.000 11 0 no 0.000 0 0
1 22 TYR QB 10 no 100.0 100.0 3.209 3.209 0.000 11 0 no 0.002 0 0
1 22 TYR QD 30 yes 100.0 100.0 20.339 20.339 0.000 4 3 no 0.000 0 0
1 22 TYR QE 31 yes 100.0 100.0 21.409 21.409 0.000 3 2 no 0.036 0 0
1 23 ASN QB 28 no 100.0 100.0 0.862 0.862 0.000 4 2 no 0.000 0 0
1 23 ASN QD 2 no 100.0 99.9 2.411 2.414 0.003 16 2 no 0.075 0 0
1 24 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 TRP QB 24 no 100.0 100.0 1.683 1.683 0.000 5 0 no 0.004 0 0
1 26 ASN QB 17 no 100.0 99.9 0.477 0.477 0.000 8 1 no 0.046 0 0
1 26 ASN QD 25 no 100.0 100.0 2.010 2.011 0.001 5 1 no 0.046 0 0
1 27 CYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.012 0 0
1 28 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 29 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 15 no 100.0 100.0 0.707 0.708 0.000 8 0 no 0.031 0 0
1 34 LYS QB 4 yes 100.0 12.7 1.496 11.776 10.280 15 1 yes 1.103 21 80
1 34 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 1 no 100.0 7.4 2.298 31.057 28.759 18 4 no 0.036 0 0
1 36 CYS QB 6 no 100.0 100.0 4.387 4.387 0.000 14 1 no 0.005 0 0
1 37 GLY QA 5 no 100.0 100.0 6.883 6.883 0.000 15 4 no 0.028 0 0
1 38 TYR QD 29 no 100.0 100.0 23.471 23.471 0.000 4 3 no 0.015 0 0
stop_
save_
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