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 |
|
|
616402 |
5lo2   |
34031 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lo2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.519
_Stereo_assign_list.Total_e_high_states 28.854
_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 PRO QB 29 no 10.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 PRO QD 27 no 45.0 69.3 0.029 0.042 0.013 7 5 no 0.468 0 0
1 2 PRO QG 22 no 10.0 100.0 0.014 0.014 0.000 8 7 no 0.000 0 0
1 3 PRO QB 23 no 100.0 100.0 0.588 0.588 0.000 7 0 no 0.000 0 0
1 3 PRO QD 17 yes 100.0 62.3 1.212 1.945 0.732 9 7 no 0.394 0 0
1 3 PRO QG 21 yes 75.0 63.2 0.416 0.658 0.242 8 6 no 0.342 0 0
1 5 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 5 LYS QD 42 no 80.0 49.4 0.000 0.001 0.000 4 1 no 0.062 0 0
1 5 LYS QG 32 no 30.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 6 PRO QB 31 no 100.0 100.0 0.063 0.063 0.000 5 0 no 0.528 0 1
1 6 PRO QD 35 no 15.0 100.0 0.001 0.001 0.000 5 4 no 0.000 0 0
1 6 PRO QG 34 no 95.0 99.2 0.051 0.051 0.000 5 4 no 0.684 0 2
1 8 LYS QB 28 no 100.0 100.0 0.119 0.119 0.000 6 2 no 0.000 0 0
1 8 LYS QD 52 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 LYS QE 33 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.045 0 0
1 8 LYS QG 20 no 40.0 84.2 0.002 0.002 0.000 8 4 no 0.045 0 0
1 9 PRO QB 24 yes 90.0 42.1 2.722 6.470 3.748 7 2 yes 3.765 12 18
1 9 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 9 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 10 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 41 no 100.0 100.0 0.063 0.063 0.000 4 1 no 0.000 0 0
1 12 ASN QB 51 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 12 ASN QD 40 no 55.0 36.0 1.977 5.490 3.514 4 1 yes 2.437 8 10
1 15 PRO QB 8 yes 100.0 100.0 0.418 0.418 0.000 12 8 no 0.000 0 0
1 15 PRO QD 2 yes 100.0 100.0 0.157 0.157 0.000 17 9 no 0.000 0 0
1 15 PRO QG 16 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 16 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 17 LYS QB 18 no 60.0 100.0 0.014 0.014 0.000 8 1 no 0.000 0 0
1 18 LEU QB 14 no 100.0 100.0 0.624 0.624 0.000 10 4 no 0.000 0 0
1 18 LEU QD 7 yes 100.0 97.4 4.411 4.530 0.119 12 5 no 0.000 0 0
1 20 LYS QB 15 no 45.0 89.4 0.017 0.019 0.002 10 5 no 0.202 0 0
1 20 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 TYR QB 12 no 75.0 100.0 0.002 0.002 0.000 10 2 no 0.000 0 0
1 22 GLN QB 11 yes 100.0 100.0 0.383 0.383 0.000 10 0 no 0.000 0 0
1 22 GLN QE 45 yes 100.0 100.0 0.119 0.119 0.000 3 1 no 0.000 0 0
1 22 GLN QG 48 no 75.0 9.1 0.006 0.071 0.064 2 0 no 0.573 0 1
1 24 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 26 yes 90.0 87.4 0.210 0.240 0.030 7 3 no 0.000 0 0
1 25 LEU QD 1 no 40.0 45.9 0.774 1.689 0.914 19 9 yes 1.428 10 17
1 27 LYS QB 9 no 100.0 100.0 0.004 0.004 0.000 11 3 no 0.000 0 0
1 27 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 28 TYR QB 5 no 10.0 54.9 0.119 0.216 0.097 12 2 no 0.202 0 0
1 29 GLN QB 10 yes 100.0 100.0 0.107 0.107 0.000 11 6 no 0.000 0 0
1 29 GLN QE 30 no 90.0 68.1 0.728 1.068 0.340 6 6 no 0.769 0 6
1 29 GLN QG 4 yes 100.0 90.0 0.464 0.516 0.052 16 10 no 0.000 0 0
1 30 LYS QB 25 no 100.0 100.0 0.013 0.013 0.000 7 3 no 0.000 0 0
1 30 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 ASP QB 38 no 65.0 100.0 0.002 0.002 0.000 4 1 no 0.000 0 0
1 32 LEU QB 13 yes 100.0 100.0 0.130 0.130 0.000 10 4 no 0.000 0 0
1 32 LEU QD 3 no 65.0 47.9 1.372 2.866 1.494 16 8 yes 1.307 7 22
1 35 TYR QB 6 no 90.0 0.4 0.001 0.157 0.157 12 4 yes 1.245 1 1
stop_
save_
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