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 |
|
|
534489 |
2lhe   |
17841 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.585
_Stereo_assign_list.Total_e_high_states 43.792
_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 3 TYR QB 12 no 100.0 99.9 0.074 0.074 0.000 15 0 no 0.022 0 0
1 4 LYS QB 17 no 100.0 100.0 0.398 0.398 0.000 13 0 no 0.047 0 0
1 5 LEU QB 6 no 100.0 91.4 2.560 2.800 0.240 22 7 no 0.347 0 0
1 5 LEU QD 21 no 100.0 51.2 0.634 1.237 0.603 11 8 yes 1.071 20 20
1 7 LEU QB 15 no 85.0 71.5 0.001 0.002 0.000 14 3 no 0.058 0 0
1 7 LEU QD 25 no 100.0 100.0 1.121 1.121 0.000 9 4 no 0.000 0 0
1 8 ASN QB 13 no 90.0 99.7 0.271 0.272 0.001 15 3 no 0.038 0 0
1 8 ASN QD 32 no 90.0 100.0 0.271 0.271 0.000 3 3 no 0.003 0 0
1 9 LEU QB 11 no 75.0 40.7 0.183 0.450 0.267 16 3 no 0.611 0 5
1 9 LEU QD 31 no 65.0 21.7 0.045 0.207 0.162 5 3 no 0.611 0 5
1 11 GLN QB 20 no 100.0 99.5 0.634 0.638 0.003 12 0 no 0.096 0 0
1 11 GLN QE 34 no 35.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 14 GLU QB 24 no 100.0 99.6 0.181 0.181 0.001 9 2 no 0.052 0 0
1 18 LYS QB 3 no 100.0 93.7 2.316 2.473 0.157 25 2 no 0.428 0 0
1 21 VAL QG 26 no 100.0 100.0 1.860 1.860 0.000 8 0 no 0.000 0 0
1 27 GLU QB 22 no 100.0 94.6 0.404 0.427 0.023 10 0 no 0.184 0 0
1 29 TYR QB 9 no 100.0 82.1 1.195 1.456 0.261 18 3 no 0.498 0 0
1 30 PHE QB 5 no 100.0 80.3 1.097 1.367 0.269 23 7 no 0.486 0 0
1 30 PHE QD 2 yes 100.0 98.0 18.499 18.870 0.371 28 15 no 0.498 0 0
1 31 LYS QB 14 no 100.0 90.8 1.649 1.816 0.168 14 0 no 0.448 0 0
1 32 LEU QB 10 no 70.0 50.9 0.102 0.200 0.098 16 3 no 0.475 0 0
1 32 LEU QD 29 no 100.0 80.3 0.653 0.813 0.160 7 3 no 0.475 0 0
1 35 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLU QB 28 no 20.0 59.8 0.004 0.006 0.003 7 1 no 0.106 0 0
1 41 GLY QA 7 no 100.0 92.0 0.360 0.391 0.031 22 12 no 0.517 0 3
1 42 VAL QG 27 no 100.0 99.9 0.852 0.853 0.001 7 1 no 0.062 0 0
1 43 TRP QB 8 no 100.0 21.7 0.050 0.229 0.179 20 0 no 0.352 0 0
1 45 TYR QB 16 no 100.0 99.3 1.782 1.795 0.013 13 0 no 0.107 0 0
1 46 LYS QB 18 no 5.0 15.6 0.000 0.000 0.000 13 2 no 0.034 0 0
1 46 LYS QE 30 no 65.0 100.0 0.170 0.170 0.000 5 2 no 0.011 0 0
1 47 ASP QB 19 no 100.0 98.3 0.197 0.200 0.003 12 0 no 0.097 0 0
1 52 PHE QB 4 no 100.0 65.0 0.649 0.999 0.350 23 4 yes 0.543 0 20
1 54 VAL QG 1 no 100.0 28.1 0.477 1.697 1.220 32 9 yes 0.669 0 41
1 56 GLU QB 23 no 75.0 100.0 0.476 0.476 0.000 10 2 no 0.030 0 0
stop_
save_
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