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 |
|
|
545354 |
2lqk   |
18193 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 0.071
_Stereo_assign_list.Total_e_high_states 137.513
_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 7 PHE QB 11 no 100.0 99.9 2.877 2.879 0.002 11 4 no 0.074 0 0
1 8 ARG QB 18 no 100.0 100.0 1.319 1.319 0.000 8 2 no 0.000 0 0
1 8 ARG QG 31 no 100.0 99.8 2.029 2.032 0.003 5 2 no 0.099 0 0
1 9 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 PRO QD 30 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.099 0 0
1 10 GLY QA 44 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.077 0 0
1 11 ASP QB 10 no 100.0 99.8 1.820 1.824 0.004 13 3 no 0.087 0 0
1 12 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 13 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 14 VAL QG 27 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.139 0 0
1 15 LEU QB 13 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.072 0 0
1 15 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 16 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 22 no 100.0 100.0 1.568 1.568 0.000 7 0 no 0.040 0 0
1 18 TYR QB 17 no 100.0 100.0 0.740 0.740 0.000 8 0 no 0.000 0 0
1 19 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 12 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.077 0 0
1 23 VAL QG 1 no 100.0 100.0 41.510 41.515 0.005 53 22 no 0.089 0 0
1 25 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QE 25 no 100.0 100.0 1.030 1.030 0.000 6 0 no 0.000 0 0
1 29 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 31 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 36 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 36 ARG QG 16 no 100.0 99.4 1.276 1.284 0.008 8 0 no 0.127 0 0
1 38 TYR QB 7 no 100.0 100.0 1.803 1.803 0.000 14 0 no 0.050 0 0
1 39 TYR QB 6 no 100.0 100.0 1.491 1.491 0.000 16 10 no 0.027 0 0
1 40 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QE 21 no 100.0 99.9 0.615 0.616 0.001 7 0 no 0.076 0 0
1 40 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 100.0 47.669 47.684 0.015 50 12 no 0.135 0 0
1 42 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 15 no 100.0 100.0 1.022 1.022 0.000 9 4 no 0.000 0 0
1 44 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 49 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 3 no 100.0 100.0 16.340 16.341 0.001 37 12 no 0.051 0 0
1 53 PRO QB 20 no 100.0 100.0 1.527 1.527 0.000 7 0 no 0.035 0 0
1 53 PRO QD 9 no 100.0 99.5 0.721 0.725 0.004 14 6 no 0.128 0 0
1 54 VAL QG 4 no 100.0 99.9 9.767 9.773 0.005 24 1 no 0.084 0 0
1 57 PRO QB 14 no 100.0 100.0 2.319 2.319 0.000 9 2 no 0.000 0 0
1 57 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 60 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 62 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.068 0 0
1 63 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 64 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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