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 |
|
|
550365 |
2lri   |
18374 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lri
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 8.1
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 19.4
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 9.533
_Stereo_assign_list.Total_e_high_states 53.023
_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 5 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 7 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 39 no 56.0 94.9 0.366 0.386 0.020 5 2 no 0.553 0 2
1 9 LEU QD 44 no 68.0 44.0 0.218 0.494 0.276 4 2 no 0.999 0 15
1 11 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 11 PRO QD 29 no 100.0 100.0 0.026 0.026 0.000 8 7 no 0.384 0 0
1 11 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 ARG QB 34 no 36.0 51.8 0.038 0.074 0.036 7 3 no 0.719 0 2
1 14 ARG QG 33 no 68.0 26.8 0.059 0.221 0.162 7 2 yes 1.638 3 9
1 15 CYS QB 6 yes 100.0 92.1 4.198 4.557 0.359 15 2 no 0.081 0 0
1 16 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 17 VAL QG 22 no 100.0 100.0 5.200 5.201 0.002 9 4 no 0.300 0 0
1 18 CYS QB 21 no 86.0 85.9 0.012 0.014 0.002 9 4 no 0.300 0 0
1 19 GLY QA 37 no 100.0 100.0 0.020 0.020 0.000 5 0 no 0.000 0 0
1 20 ASP QB 12 no 48.0 48.0 0.510 1.063 0.553 12 1 yes 1.248 9 40
1 21 GLY QA 19 yes 100.0 84.2 1.126 1.337 0.211 10 6 no 0.719 0 3
1 23 ASP QB 24 no 68.0 87.3 0.734 0.840 0.106 8 0 yes 1.307 3 3
1 24 VAL QG 1 no 76.0 60.2 5.131 8.529 3.398 37 6 yes 1.808 24 100
1 25 LEU QB 11 no 100.0 99.8 1.617 1.620 0.003 12 1 no 0.125 0 0
1 26 ARG QB 31 no 28.0 86.9 0.009 0.011 0.001 7 1 no 0.130 0 0
1 26 ARG QG 43 no 24.0 41.0 0.001 0.002 0.001 4 1 no 0.130 0 0
1 27 CYS QB 2 no 100.0 98.6 2.906 2.947 0.040 18 1 no 0.260 0 0
1 29 HIS QB 30 yes 96.0 93.3 0.537 0.575 0.038 7 0 yes 1.005 1 2
1 30 CYS QB 46 no 88.0 93.7 0.042 0.045 0.003 3 0 no 0.241 0 0
1 34 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 HIS QB 15 no 100.0 60.9 2.610 4.284 1.673 12 5 no 0.931 0 1
1 36 TRP QB 38 no 100.0 100.0 1.382 1.382 0.000 5 1 no 0.000 0 0
1 37 ARG QB 42 no 12.0 93.7 0.001 0.001 0.000 4 1 no 0.058 0 0
1 37 ARG QG 20 yes 98.0 98.9 1.656 1.675 0.019 9 3 no 0.931 0 1
1 38 CYS QB 9 no 100.0 99.6 0.807 0.811 0.003 13 4 no 0.414 0 0
1 39 HIS QB 3 no 100.0 55.5 0.798 1.436 0.638 17 2 yes 1.518 13 31
1 40 PHE QB 13 no 100.0 100.0 2.366 2.366 0.000 12 2 no 0.040 0 0
1 41 PRO QB 32 no 100.0 99.4 0.025 0.025 0.000 7 2 no 0.384 0 0
1 41 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 PRO QG 52 no 100.0 63.4 0.011 0.018 0.006 2 2 no 0.384 0 0
1 43 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 ARG QB 26 yes 90.0 73.8 0.179 0.242 0.063 8 2 no 0.655 0 7
1 47 PRO QB 54 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.194 0 0
1 47 PRO QD 4 no 100.0 98.3 2.303 2.342 0.039 17 4 yes 1.159 1 2
1 51 LEU QB 25 no 100.0 99.7 0.288 0.289 0.001 8 2 no 0.000 0 0
1 51 LEU QD 5 no 96.0 95.9 1.307 1.363 0.056 16 5 yes 1.014 1 3
1 52 ARG QD 60 no 18.0 72.8 0.117 0.161 0.044 1 1 no 0.153 0 0
1 52 ARG QG 16 no 94.0 90.8 2.975 3.278 0.302 11 2 yes 1.473 3 6
1 53 CYS QB 8 no 100.0 99.9 3.738 3.741 0.003 13 1 no 0.137 0 0
1 54 ARG QB 7 no 50.0 1.3 0.017 1.308 1.291 14 6 yes 1.750 13 27
1 54 ARG QD 10 no 92.0 41.5 0.000 0.001 0.000 13 7 no 0.087 0 0
1 54 ARG QG 36 no 100.0 100.0 0.003 0.003 0.000 6 5 no 0.288 0 0
1 55 SER QB 53 no 46.0 100.0 0.079 0.079 0.000 1 0 no 0.000 0 0
1 56 CYS QB 14 no 92.0 12.0 0.024 0.197 0.174 12 4 yes 1.265 6 6
1 57 SER QB 59 no 98.0 85.9 0.038 0.044 0.006 1 1 yes 1.428 1 1
1 59 ASP QB 40 no 94.0 77.8 0.005 0.007 0.002 4 0 no 0.583 0 1
1 60 VAL QG 47 no 24.0 65.9 0.000 0.000 0.000 2 0 no 0.043 0 0
1 62 PRO QB 27 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.062 0 0
1 62 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 64 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 64 PRO QD 23 no 4.0 99.9 0.001 0.001 0.000 9 7 no 0.007 0 0
1 64 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 VAL QG 45 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.068 0 0
stop_
save_
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