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 |
|
|
557610 |
2lyj   |
17892 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 10.7
_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 1.912
_Stereo_assign_list.Total_e_high_states 29.919
_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 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 24 LEU QD 48 no 100.0 99.9 4.762 4.767 0.004 1 0 no 0.218 0 0
1 40 ASN QB 18 no 100.0 100.0 0.002 0.002 0.000 4 3 no 0.099 0 0
1 41 PRO QB 56 no 100.0 100.0 0.374 0.374 0.000 1 1 no 0.000 0 0
1 41 PRO QD 55 no 80.0 100.0 0.076 0.076 0.000 1 1 no 0.000 0 0
1 43 LEU QB 16 no 95.0 100.0 0.277 0.277 0.000 4 2 no 0.000 0 0
1 43 LEU QD 2 no 100.0 85.9 4.671 5.437 0.766 30 16 no 0.097 0 0
1 44 GLN QB 40 no 85.0 100.0 0.046 0.046 0.000 2 0 no 0.000 0 0
1 44 GLN QG 26 no 85.0 100.0 0.797 0.797 0.000 3 1 no 0.044 0 0
1 47 LEU QB 8 no 75.0 99.6 0.054 0.054 0.000 8 2 no 0.056 0 0
1 47 LEU QD 4 no 55.0 63.3 0.142 0.225 0.082 19 12 no 0.100 0 0
1 48 LYS QD 39 no 30.0 23.3 0.011 0.046 0.035 2 0 no 0.305 0 0
1 48 LYS QE 24 no 25.0 92.4 0.014 0.015 0.001 3 0 no 0.081 0 0
1 48 LYS QG 38 no 100.0 100.0 1.299 1.299 0.000 2 0 no 0.000 0 0
1 51 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 TYR QD 37 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.158 0 0
1 51 TYR QE 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TYR QD 46 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.499 0 0
1 52 TYR QE 35 yes 100.0 100.0 0.492 0.492 0.000 2 0 no 0.000 0 0
1 57 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 57 LEU QD 21 no 100.0 100.0 0.001 0.001 0.000 4 4 no 0.072 0 0
1 58 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 GLU QG 10 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 61 PHE QB 6 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 61 PHE QD 14 yes 100.0 100.0 0.721 0.721 0.000 5 5 no 0.000 0 0
1 61 PHE QE 28 yes 100.0 100.0 0.252 0.252 0.000 3 3 no 0.000 0 0
1 62 GLN QB 53 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 TRP QB 12 no 80.0 80.9 0.006 0.007 0.001 5 4 no 0.109 0 0
2 2 ILE QG 41 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.028 0 0
2 24 LEU QD 45 no 100.0 100.0 4.890 4.892 0.002 1 0 no 0.180 0 0
2 40 ASN QB 17 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.124 0 0
2 41 PRO QB 52 no 100.0 100.0 0.434 0.434 0.000 1 1 no 0.000 0 0
2 41 PRO QD 51 no 75.0 100.0 0.083 0.083 0.000 1 1 no 0.000 0 0
2 43 LEU QB 15 no 80.0 100.0 0.244 0.244 0.000 4 2 no 0.000 0 0
2 43 LEU QD 1 no 100.0 84.4 4.753 5.633 0.879 30 16 no 0.072 0 0
2 44 GLN QB 34 no 70.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
2 44 GLN QG 25 no 90.0 99.9 0.458 0.459 0.000 3 1 no 0.089 0 0
2 47 LEU QB 7 no 60.0 93.7 0.020 0.021 0.001 8 2 no 0.109 0 0
2 47 LEU QD 3 no 65.0 78.7 0.350 0.444 0.095 19 12 no 0.071 0 0
2 48 LYS QD 33 no 55.0 79.2 0.116 0.146 0.030 2 0 no 0.262 0 0
2 48 LYS QE 23 no 45.0 99.6 0.059 0.059 0.000 3 0 no 0.061 0 0
2 48 LYS QG 32 no 100.0 100.0 1.348 1.348 0.000 2 0 no 0.000 0 0
2 51 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 51 TYR QD 31 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.188 0 0
2 51 TYR QE 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 TYR QD 43 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.317 0 0
2 52 TYR QE 29 yes 100.0 100.0 0.333 0.333 0.000 2 0 no 0.000 0 0
2 57 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 57 LEU QD 19 no 95.0 78.4 0.003 0.003 0.001 4 4 no 0.100 0 0
2 58 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 58 GLU QG 9 no 100.0 100.0 0.000 0.000 0.000 7 6 no 0.014 0 0
2 61 PHE QB 5 no 5.0 100.0 0.000 0.000 0.000 9 7 no 0.000 0 0
2 61 PHE QD 13 yes 100.0 100.0 0.675 0.675 0.000 5 5 no 0.000 0 0
2 61 PHE QE 27 yes 100.0 100.0 0.169 0.169 0.000 3 3 no 0.000 0 0
2 62 GLN QB 49 no 10.0 100.0 0.005 0.005 0.000 1 1 no 0.000 0 0
2 63 TRP QB 11 no 95.0 98.8 0.018 0.018 0.000 5 4 no 0.056 0 0
stop_
save_
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