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 |
|
|
399418 |
1u3o   |
6300 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u3o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 1.089
_Stereo_assign_list.Total_e_high_states 10.460
_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 17 CYS QB 36 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.093 0 0
1 18 GLU QB 17 no 100.0 99.4 1.252 1.260 0.008 7 0 no 0.099 0 0
1 19 LEU QB 42 no 100.0 79.7 0.127 0.160 0.033 3 0 no 0.226 0 0
1 19 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 23 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QB 9 no 100.0 98.3 2.780 2.829 0.049 9 0 no 0.250 0 0
1 24 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASP QB 11 no 30.0 0.0 0.000 0.052 0.052 8 0 no 0.216 0 0
1 26 PHE QB 10 no 100.0 79.9 0.107 0.134 0.027 8 0 no 0.140 0 0
1 27 SER QB 12 no 100.0 0.0 0.000 0.136 0.136 8 2 no 0.308 0 0
1 34 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.004 0 0
1 35 SER QB 3 no 100.0 96.7 0.454 0.469 0.016 12 2 no 0.139 0 0
1 36 ILE QG 33 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.103 0 0
1 37 GLN QB 24 no 100.0 0.0 0.000 0.059 0.059 6 4 no 0.255 0 0
1 37 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 GLN QG 22 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 38 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 GLY QA 8 no 100.0 0.0 0.000 0.011 0.011 10 8 no 0.130 0 0
1 40 GLN QB 32 no 100.0 0.0 0.000 0.140 0.140 4 0 no 0.324 0 0
1 40 GLN QE 40 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.200 0 0
1 40 GLN QG 15 no 5.0 0.0 0.000 0.026 0.026 8 4 no 0.200 0 0
1 42 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 43 GLU QG 6 no 0.0 0.0 0.000 0.006 0.006 10 4 no 0.106 0 0
1 44 LEU QB 21 no 100.0 78.2 0.505 0.646 0.140 6 0 no 0.322 0 0
1 44 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LEU QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 45 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLU QB 58 no 100.0 96.0 0.042 0.044 0.002 1 0 no 0.267 0 0
1 50 GLU QB 19 no 95.0 30.7 0.031 0.100 0.069 6 0 no 0.353 0 0
1 51 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 51 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 50 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.190 0 0
1 54 TRP QB 26 no 100.0 95.1 1.723 1.811 0.088 5 0 no 0.306 0 0
1 55 CYS QB 2 no 100.0 0.0 0.000 0.094 0.094 18 12 no 0.318 0 0
1 56 LEU QB 31 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.171 0 0
1 56 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 30 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.165 0 0
1 62 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QG 46 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 65 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QB 4 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.073 0 0
1 66 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 GLU QB 29 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.227 0 0
1 68 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 16 no 100.0 99.9 2.349 2.352 0.002 7 0 no 0.087 0 0
1 72 SER QB 44 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 75 LEU QB 27 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.203 0 0
1 76 CYS QB 18 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.199 0 0
1 77 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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