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 |
|
|
561400 |
2lrw   |
18399 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.832
_Stereo_assign_list.Total_e_high_states 122.351
_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 MET QB 37 no 100.0 100.0 0.599 0.599 0.000 4 0 no 0.007 0 0
1 8 LEU QB 24 no 100.0 99.9 4.160 4.162 0.002 5 0 no 0.099 0 0
1 8 LEU QD 51 yes 100.0 96.1 0.262 0.272 0.011 3 0 no 0.299 0 0
1 9 LEU QB 23 no 100.0 99.8 2.454 2.459 0.005 5 0 no 0.153 0 0
1 9 LEU QD 66 yes 100.0 100.0 8.941 8.942 0.000 2 0 no 0.065 0 0
1 10 LYS QB 36 no 100.0 99.9 2.378 2.380 0.003 4 0 no 0.083 0 0
1 12 LYS QB 22 no 100.0 99.9 2.430 2.432 0.002 5 0 no 0.064 0 0
1 15 SER QB 50 no 100.0 99.9 2.288 2.291 0.003 3 0 no 0.136 0 0
1 16 ASN QB 49 no 100.0 99.9 1.039 1.040 0.001 3 0 no 0.054 0 0
1 17 LYS QB 35 no 100.0 99.9 5.861 5.866 0.005 4 0 no 0.185 0 0
1 17 LYS QG 74 no 100.0 100.0 1.848 1.848 0.000 1 0 no 0.016 0 0
1 18 VAL QG 65 no 100.0 100.0 3.092 3.092 0.000 2 0 no 0.000 0 0
1 20 GLN QB 48 no 100.0 99.9 0.341 0.341 0.000 3 0 no 0.068 0 0
1 21 ILE QG 64 no 95.0 99.9 2.414 2.416 0.002 2 0 no 0.093 0 0
1 23 SER QB 63 no 100.0 99.8 0.490 0.491 0.001 2 0 no 0.076 0 0
1 24 LEU QB 47 no 100.0 99.7 1.403 1.407 0.004 3 0 no 0.155 0 0
1 24 LEU QD 62 no 45.0 29.2 0.414 1.415 1.002 2 0 yes 1.540 16 19
1 27 ASP QB 21 no 100.0 100.0 0.080 0.080 0.000 5 0 no 0.000 0 0
1 28 ASN QB 20 no 100.0 100.0 2.599 2.599 0.000 5 0 no 0.000 0 0
1 30 ILE QG 73 no 100.0 100.0 0.652 0.652 0.000 1 0 no 0.000 0 0
1 32 GLU QB 4 no 100.0 100.0 1.098 1.098 0.000 8 0 no 0.012 0 0
1 32 GLU QG 72 no 100.0 99.8 0.011 0.011 0.000 1 0 no 0.019 0 0
1 33 LEU QB 2 no 100.0 100.0 4.393 4.394 0.000 9 0 no 0.029 0 0
1 33 LEU QD 61 no 65.0 100.0 0.311 0.311 0.000 2 0 no 0.000 0 0
1 34 LYS QB 12 no 100.0 100.0 1.905 1.905 0.000 6 0 no 0.031 0 0
1 34 LYS QD 60 no 100.0 100.0 0.141 0.141 0.000 2 0 no 0.008 0 0
1 35 GLY QA 46 no 100.0 100.0 1.160 1.160 0.000 3 0 no 0.013 0 0
1 36 LYS QB 34 no 100.0 100.0 0.542 0.542 0.000 4 0 no 0.000 0 0
1 37 LEU QB 11 no 100.0 99.9 0.204 0.204 0.000 6 0 no 0.023 0 0
1 37 LEU QD 10 yes 85.0 79.0 4.155 5.262 1.107 6 0 yes 2.645 6 6
1 38 GLU QB 59 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 39 GLU QB 19 no 100.0 100.0 0.887 0.887 0.000 5 0 no 0.020 0 0
1 40 SER QB 45 no 100.0 99.9 1.043 1.044 0.001 3 0 no 0.053 0 0
1 41 GLU QB 9 no 100.0 100.0 2.636 2.637 0.001 6 0 no 0.044 0 0
1 41 GLU QG 58 no 100.0 99.9 1.005 1.006 0.001 2 0 no 0.043 0 0
1 44 PRO QB 33 no 100.0 100.0 1.845 1.845 0.000 4 0 no 0.059 0 0
1 45 GLY QA 1 no 100.0 99.9 5.500 5.505 0.005 9 0 no 0.107 0 0
1 46 ASN QB 18 no 100.0 100.0 1.229 1.229 0.000 5 0 no 0.054 0 0
1 47 MET QB 44 no 90.0 99.8 2.779 2.785 0.006 3 0 no 0.175 0 0
1 47 MET QG 71 no 100.0 96.4 0.436 0.452 0.016 1 0 no 0.436 0 0
1 49 ARG QB 70 no 95.0 100.0 0.207 0.207 0.000 1 0 no 0.000 0 0
1 50 LEU QB 32 no 100.0 99.9 1.143 1.143 0.001 4 0 no 0.047 0 0
1 52 TYR QB 43 no 100.0 99.9 0.646 0.646 0.001 3 0 no 0.056 0 0
1 53 GLN QB 31 no 100.0 96.6 0.790 0.818 0.028 4 0 no 0.140 0 0
1 54 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.024 0 0
1 55 LYS QB 42 no 100.0 100.0 1.302 1.302 0.000 3 0 no 0.003 0 0
1 55 LYS QE 69 no 100.0 100.0 1.503 1.503 0.000 1 0 no 0.000 0 0
1 56 GLN QB 30 no 100.0 100.0 0.826 0.826 0.000 4 0 no 0.006 0 0
1 57 LEU QB 41 no 100.0 100.0 0.108 0.108 0.000 3 0 no 0.000 0 0
1 58 GLU QB 57 no 100.0 100.0 1.336 1.336 0.000 2 0 no 0.029 0 0
1 59 ASP QB 56 no 100.0 100.0 1.868 1.868 0.000 2 0 no 0.005 0 0
1 60 GLU QB 29 no 100.0 98.7 0.175 0.177 0.002 4 0 no 0.108 0 0
1 61 LYS QB 8 no 100.0 91.5 0.292 0.319 0.027 6 0 no 0.165 0 0
1 61 LYS QG 55 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.039 0 0
1 62 ARG QB 16 no 100.0 100.0 3.109 3.109 0.000 5 0 no 0.017 0 0
1 62 ARG QD 40 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.019 0 0
1 62 ARG QG 15 no 100.0 100.0 2.546 2.547 0.001 5 0 no 0.035 0 0
1 63 LEU QB 28 no 100.0 100.0 2.508 2.508 0.000 4 0 no 0.028 0 0
1 63 LEU QD 68 yes 100.0 100.0 0.992 0.992 0.000 1 0 no 0.000 0 0
1 64 LYS QB 14 no 100.0 100.0 1.685 1.685 0.000 5 0 no 0.005 0 0
1 64 LYS QG 54 no 100.0 100.0 0.134 0.134 0.000 2 0 no 0.002 0 0
1 65 ASP QB 13 no 100.0 100.0 4.707 4.707 0.000 5 0 no 0.000 0 0
1 66 TYR QB 7 no 100.0 100.0 0.867 0.867 0.000 6 0 no 0.000 0 0
1 68 MET QB 27 no 100.0 100.0 2.560 2.560 0.000 4 0 no 0.019 0 0
1 68 MET QG 5 no 100.0 100.0 4.775 4.776 0.000 7 0 no 0.020 0 0
1 69 SER QB 53 no 100.0 99.8 0.316 0.317 0.001 2 0 no 0.057 0 0
1 71 GLY QA 39 no 100.0 99.9 0.071 0.071 0.000 3 0 no 0.030 0 0
1 74 PHE QB 26 no 100.0 100.0 2.658 2.659 0.001 4 0 no 0.062 0 0
1 75 HIS QB 38 no 100.0 100.0 2.560 2.560 0.000 3 0 no 0.029 0 0
1 76 MET QB 6 no 100.0 100.0 1.804 1.804 0.000 6 0 no 0.026 0 0
1 76 MET QG 3 no 100.0 98.9 0.702 0.710 0.008 8 0 no 0.117 0 0
1 80 LEU QD 67 no 50.0 42.7 0.431 1.007 0.577 1 0 yes 1.322 8 10
1 81 ARG QB 25 no 100.0 99.6 1.577 1.583 0.006 4 0 no 0.235 0 0
1 83 GLY QA 52 no 100.0 100.0 0.298 0.298 0.000 2 0 no 0.000 0 0
stop_
save_
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