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 |
|
|
514045 |
2lay   |
17540 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lay
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 8.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1214.754
_Stereo_assign_list.Total_e_high_states 1241.444
_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 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 VAL QG 14 no 50.0 0.5 2.202 409.702 407.500 6 6 yes 12.818 40 40
1 3 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QD 13 no 55.0 98.3 0.003 0.003 0.000 6 4 no 0.016 0 0
1 3 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LEU QD 1 yes 80.0 6.9 5.818 84.154 78.336 18 12 yes 9.593 40 40
1 5 PRO QB 6 no 100.0 100.0 1.589 1.590 0.000 7 2 no 0.039 0 0
1 5 PRO QD 3 yes 100.0 0.2 0.297 188.187 187.890 10 4 yes 13.932 40 40
1 5 PRO QG 16 no 95.0 100.0 0.505 0.505 0.000 5 0 no 0.021 0 0
1 7 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 TRP QB 4 no 15.0 65.7 0.001 0.001 0.000 10 8 no 0.029 0 0
1 9 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 MET QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LYS QB 35 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 12 LYS QD 22 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 12 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 10 no 95.0 71.0 0.000 0.001 0.000 6 0 no 0.039 0 0
1 21 LEU QB 9 no 30.0 99.9 0.036 0.036 0.000 6 0 no 0.017 0 0
1 21 LEU QD 2 no 40.0 100.0 0.017 0.017 0.000 12 2 no 0.010 0 0
1 22 ASN QB 8 no 20.0 99.8 0.079 0.079 0.000 6 0 no 0.032 0 0
1 22 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 ASP QB 15 no 100.0 70.2 0.000 0.000 0.000 5 0 no 0.008 0 0
1 26 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 TRP QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 TYR QD 7 no 75.0 2.8 15.726 556.752 541.026 7 4 yes 16.886 139 140
2 4 PRO QB 26 yes 100.0 100.0 0.418 0.418 0.000 1 0 no 0.000 0 0
2 4 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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