NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378408 |
1h0t   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h0t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 40
_Stereo_assign_list.Total_e_low_states 0.433
_Stereo_assign_list.Total_e_high_states 51.391
_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 PHE QB 36 no 10.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 8 GLU QB 31 no 92.5 100.0 0.070 0.070 0.000 6 0 no 0.000 0 0
1 9 GLN QB 19 no 100.0 100.0 1.580 1.580 0.000 9 1 no 0.035 0 0
1 10 GLN QB 14 no 2.5 0.0 0.000 0.025 0.025 11 0 no 0.387 0 0
1 10 GLN QG 30 no 0.0 0.0 0.000 0.060 0.060 6 0 no 0.466 0 0
1 17 LEU QD 1 no 100.0 100.0 4.129 4.129 0.000 45 3 no 0.000 0 0
1 18 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 13 no 100.0 100.0 0.314 0.314 0.000 12 5 no 0.000 0 0
1 19 LEU QD 4 no 100.0 100.0 1.237 1.237 0.000 34 9 no 0.000 0 0
1 22 LEU QD 2 no 100.0 100.0 2.657 2.657 0.000 40 6 no 0.000 0 0
1 23 ASN QB 35 no 100.0 72.3 0.114 0.158 0.044 5 0 no 0.296 0 0
1 26 GLN QB 20 no 37.5 100.0 0.055 0.055 0.000 9 3 no 0.000 0 0
1 28 ASN QB 33 no 0.0 0.0 0.000 0.148 0.148 6 4 no 0.498 0 0
1 33 SER QB 26 no 100.0 100.0 0.647 0.647 0.000 7 3 no 0.000 0 0
1 34 LEU QD 5 no 100.0 100.0 2.698 2.698 0.000 27 1 no 0.000 0 0
1 35 LYS QB 16 no 100.0 100.0 0.038 0.038 0.000 10 0 no 0.271 0 0
1 37 ASP QB 32 no 95.0 99.9 0.240 0.240 0.000 6 1 no 0.042 0 0
1 44 LEU QB 25 no 100.0 100.0 0.063 0.063 0.000 7 2 no 0.000 0 0
1 44 LEU QD 3 no 100.0 100.0 8.828 8.828 0.000 35 6 no 0.000 0 0
1 45 LEU QD 7 no 100.0 100.0 3.483 3.483 0.000 18 1 no 0.000 0 0
1 49 LYS QB 11 no 100.0 89.1 0.075 0.084 0.009 12 2 no 0.366 0 0
1 51 LEU QD 6 no 100.0 100.0 2.204 2.204 0.000 21 2 no 0.000 0 0
1 55 GLN QB 29 no 87.5 100.0 0.038 0.038 0.000 6 0 no 0.000 0 0
2 5 PHE QB 28 no 100.0 89.1 0.035 0.039 0.004 6 0 no 0.260 0 0
2 9 LEU QB 12 no 100.0 100.0 0.627 0.627 0.000 12 3 no 0.051 0 0
2 10 SER QB 22 no 97.5 0.0 0.000 0.011 0.011 8 4 no 0.197 0 0
2 19 LEU QB 18 no 100.0 99.4 2.372 2.386 0.014 10 1 no 0.243 0 0
2 23 ASN QB 27 no 100.0 99.9 1.630 1.632 0.002 6 0 no 0.124 0 0
2 24 ASP QB 39 no 100.0 100.0 0.795 0.795 0.000 4 0 no 0.000 0 0
2 27 LYS QB 9 no 100.0 97.6 2.957 3.030 0.074 13 0 no 0.427 0 0
2 32 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 33 SER QB 24 no 100.0 100.0 1.564 1.564 0.000 7 0 no 0.011 0 0
2 34 LEU QB 8 no 100.0 99.9 0.906 0.907 0.001 15 1 no 0.177 0 0
2 37 ASP QB 38 no 2.5 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 SER QB 37 no 100.0 97.8 0.548 0.561 0.012 4 0 no 0.143 0 0
2 40 GLN QB 15 no 100.0 99.9 2.175 2.178 0.003 10 0 no 0.073 0 0
2 44 LEU QB 17 no 100.0 100.0 0.494 0.494 0.000 10 1 no 0.000 0 0
2 50 LYS QB 34 no 100.0 100.0 2.241 2.241 0.000 5 0 no 0.000 0 0
2 51 LEU QB 21 no 100.0 96.0 0.549 0.572 0.023 8 0 no 0.294 0 0
2 52 ASN QB 10 no 100.0 100.0 4.390 4.392 0.002 12 1 no 0.087 0 0
2 55 GLN QB 23 no 100.0 100.0 0.627 0.627 0.000 7 0 no 0.000 0 0
2 58 LYS QB 40 no 100.0 100.0 0.574 0.574 0.000 2 0 no 0.000 0 0
stop_
save_
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