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 |
|
|
538575 |
2lrd   |
18357 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.5
_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 0.408
_Stereo_assign_list.Total_e_high_states 38.714
_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 GLY QA 19 yes 90.0 85.3 0.105 0.123 0.018 7 3 no 0.353 0 0
1 4 LYS QB 18 no 100.0 97.4 2.846 2.923 0.077 7 3 no 0.409 0 0
1 5 CYS QB 23 no 100.0 97.8 0.238 0.243 0.005 6 1 no 0.166 0 0
1 7 VAL QG 21 no 100.0 100.0 0.597 0.597 0.000 6 0 no 0.000 0 0
1 8 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 14 no 90.0 94.9 0.498 0.525 0.027 7 0 no 0.215 0 0
1 11 VAL QG 20 no 95.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
1 13 CYS QB 35 no 85.0 99.6 1.093 1.097 0.004 4 0 no 0.196 0 0
1 17 ILE QG 12 no 100.0 94.4 0.901 0.955 0.053 8 3 no 0.294 0 0
1 21 VAL QG 3 no 100.0 100.0 5.085 5.085 0.000 15 3 no 0.000 0 0
1 24 CYS QB 10 no 35.0 95.2 0.093 0.098 0.005 8 2 no 0.192 0 0
1 25 GLY QA 34 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.145 0 0
1 26 GLY QA 36 no 10.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 27 ILE QG 39 no 100.0 100.0 0.187 0.187 0.000 2 0 no 0.000 0 0
1 28 ASP QB 8 no 95.0 16.5 0.006 0.034 0.029 9 5 no 0.257 0 0
1 29 LEU QB 30 no 100.0 97.8 0.906 0.926 0.020 5 1 no 0.192 0 0
1 29 LEU QD 7 no 100.0 100.0 2.287 2.287 0.000 9 4 no 0.000 0 0
1 31 CYS QB 13 no 95.0 87.5 0.038 0.043 0.005 8 4 no 0.257 0 0
1 32 VAL QG 2 no 100.0 100.0 6.190 6.190 0.000 25 7 no 0.000 0 0
1 33 LEU QD 16 no 100.0 100.0 3.509 3.509 0.000 7 1 no 0.000 0 0
1 36 LEU QB 29 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.008 0 0
1 36 LEU QD 1 no 100.0 100.0 4.316 4.316 0.000 34 7 no 0.000 0 0
1 37 LYS QB 28 no 95.0 99.3 0.761 0.767 0.005 5 0 no 0.143 0 0
1 41 GLY QA 33 no 85.0 94.1 0.009 0.009 0.001 4 0 no 0.103 0 0
1 42 CYS QB 11 no 95.0 59.2 0.024 0.041 0.017 8 3 no 0.409 0 0
1 47 CYS QB 9 no 75.0 98.9 0.236 0.239 0.003 8 1 no 0.173 0 0
1 49 ASP QB 38 no 10.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 50 HIS QB 17 no 70.0 100.0 0.035 0.035 0.000 7 2 no 0.000 0 0
1 51 CYS QB 25 no 65.0 81.4 0.059 0.072 0.013 6 2 no 0.273 0 0
1 52 HIS QB 27 no 100.0 98.5 0.345 0.350 0.005 5 0 no 0.167 0 0
1 53 GLY QA 32 no 100.0 78.6 0.006 0.008 0.002 4 0 no 0.310 0 0
1 54 VAL QG 4 no 100.0 100.0 5.165 5.165 0.000 13 3 no 0.000 0 0
1 55 CYS QB 6 no 80.0 89.9 0.042 0.047 0.005 9 3 no 0.184 0 0
1 56 LYS QB 31 no 100.0 97.6 1.070 1.096 0.026 4 0 no 0.398 0 0
1 57 ASP QB 15 no 75.0 100.0 0.131 0.131 0.000 7 1 no 0.000 0 0
1 58 LEU QB 22 no 45.0 82.9 0.313 0.378 0.064 6 1 no 0.358 0 0
1 58 LEU QD 26 no 95.0 100.0 0.814 0.814 0.000 5 0 no 0.000 0 0
1 59 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 LEU QD 5 no 80.0 100.0 0.374 0.374 0.000 9 0 no 0.000 0 0
1 61 CYS QB 24 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.273 0 0
stop_
save_
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