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 |
|
|
617143 |
5x38   |
36054 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x38
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.036
_Stereo_assign_list.Total_e_high_states 145.061
_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 GLN QB 8 no 100.0 100.0 0.221 0.221 0.000 56 44 no 0.022 0 0
1 2 GLN QE 28 no 40.0 99.9 0.060 0.060 0.000 35 29 no 0.020 0 0
1 2 GLN QG 3 no 100.0 100.0 1.801 1.801 0.000 64 52 no 0.030 0 0
1 3 SER QB 39 no 100.0 91.1 0.050 0.055 0.005 16 2 no 0.087 0 0
1 4 HIS QB 31 no 100.0 100.0 1.234 1.234 0.000 31 11 no 0.026 0 0
1 5 TYR QB 24 no 100.0 100.0 2.172 2.173 0.001 39 16 no 0.038 0 0
1 6 GLY QA 32 no 100.0 100.0 3.882 3.882 0.000 31 22 no 0.030 0 0
1 7 GLN QB 25 no 100.0 100.0 4.361 4.361 0.000 37 11 no 0.024 0 0
1 7 GLN QE 27 no 100.0 100.0 1.717 1.717 0.001 36 27 no 0.048 0 0
1 7 GLN QG 10 no 100.0 99.9 1.579 1.580 0.001 54 31 no 0.058 0 0
1 8 CYS QB 19 no 80.0 99.8 0.026 0.026 0.000 45 27 no 0.029 0 0
1 9 GLY QA 26 no 100.0 100.0 0.402 0.402 0.000 37 17 no 0.011 0 0
1 10 GLY QA 21 no 100.0 100.0 2.135 2.136 0.001 41 27 no 0.052 0 0
1 11 ILE QG 36 no 100.0 100.0 0.330 0.330 0.000 22 6 no 0.000 0 0
1 12 GLY QA 42 no 100.0 99.9 0.136 0.136 0.000 13 1 no 0.027 0 0
1 13 TYR QB 18 no 100.0 100.0 1.665 1.665 0.000 47 36 no 0.026 0 0
1 14 SER QB 40 no 55.0 50.0 0.013 0.026 0.013 15 4 no 0.160 0 0
1 15 GLY QA 37 no 100.0 99.9 0.159 0.159 0.000 20 9 no 0.042 0 0
1 16 PRO QB 17 no 30.0 99.5 0.001 0.001 0.000 49 36 no 0.007 0 0
1 16 PRO QD 34 no 100.0 99.2 0.029 0.029 0.000 30 28 no 0.042 0 0
1 16 PRO QG 41 no 100.0 100.0 1.365 1.365 0.000 15 13 no 0.016 0 0
1 18 VAL QG 43 no 100.0 100.0 7.663 7.664 0.000 13 2 no 0.044 0 0
1 19 CYS QB 14 no 100.0 100.0 11.318 11.318 0.000 51 26 no 0.022 0 0
1 22 GLY QA 38 no 100.0 100.0 0.021 0.021 0.000 17 3 no 0.000 0 0
1 25 CYS QB 35 no 100.0 100.0 2.236 2.237 0.001 27 10 no 0.061 0 0
1 26 GLN QB 22 no 100.0 100.0 1.098 1.099 0.000 41 30 no 0.020 0 0
1 26 GLN QE 29 no 100.0 99.9 2.582 2.584 0.002 34 16 no 0.085 0 0
1 26 GLN QG 13 no 100.0 99.8 0.231 0.231 0.000 52 32 no 0.053 0 0
1 27 VAL QG 5 no 100.0 100.0 31.845 31.846 0.001 60 16 no 0.051 0 0
1 28 LEU QB 4 no 100.0 100.0 0.591 0.591 0.000 61 37 no 0.009 0 0
1 28 LEU QD 1 no 100.0 100.0 11.038 11.043 0.005 74 45 no 0.092 0 0
1 29 ASN QD 33 no 100.0 99.9 0.937 0.938 0.001 30 19 no 0.044 0 0
1 30 PRO QB 20 no 100.0 100.0 0.244 0.244 0.000 41 21 no 0.000 0 0
1 30 PRO QD 9 no 100.0 100.0 1.771 1.771 0.000 54 27 no 0.027 0 0
1 30 PRO QG 11 no 100.0 100.0 0.247 0.247 0.000 54 38 no 0.000 0 0
1 31 TYR QB 23 no 100.0 100.0 0.905 0.905 0.000 40 3 no 0.000 0 0
1 32 TYR QB 15 no 100.0 100.0 1.448 1.448 0.000 50 21 no 0.031 0 0
1 33 SER QB 7 no 100.0 100.0 8.963 8.964 0.000 56 30 no 0.035 0 0
1 34 GLN QB 16 no 100.0 100.0 1.110 1.110 0.000 49 25 no 0.012 0 0
1 34 GLN QE 30 no 100.0 99.9 0.616 0.617 0.001 32 24 no 0.038 0 0
1 34 GLN QG 12 no 100.0 100.0 6.930 6.931 0.000 52 19 no 0.029 0 0
1 35 CYS QB 2 no 100.0 100.0 3.301 3.302 0.001 64 28 no 0.038 0 0
1 36 LEU QD 6 no 100.0 100.0 26.590 26.591 0.001 57 28 no 0.056 0 0
stop_
save_
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