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 |
|
|
566790 |
2mdg   |
19486 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdg
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 20
_Stereo_assign_list.Total_e_low_states 0.665
_Stereo_assign_list.Total_e_high_states 28.756
_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 4 HIS QB 29 no 85.0 99.4 2.138 2.150 0.012 4 2 no 0.240 0 0
1 5 LYS QB 26 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.225 0 0
1 6 CYS QB 11 no 100.0 99.1 2.569 2.594 0.025 8 2 no 0.255 0 0
1 7 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 6 no 100.0 84.0 0.161 0.192 0.031 10 4 no 0.234 0 0
1 9 CYS QB 25 no 100.0 0.0 0.000 0.071 0.071 4 0 no 0.360 0 0
1 11 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 16 no 0.0 0.0 0.000 0.026 0.026 6 4 no 0.337 0 0
1 18 GLY QA 12 no 100.0 100.0 0.232 0.232 0.000 7 2 no 0.000 0 0
1 19 LEU QB 4 no 100.0 92.7 0.565 0.610 0.045 13 6 no 0.256 0 0
1 19 LEU QD 3 no 100.0 99.9 6.750 6.756 0.006 15 6 no 0.178 0 0
1 20 ARG QG 40 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.139 0 0
1 21 GLU QB 10 no 100.0 99.7 0.231 0.232 0.001 8 2 no 0.116 0 0
1 21 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 HIS QB 8 no 100.0 100.0 1.244 1.244 0.000 9 2 no 0.000 0 0
1 23 LEU QB 24 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.316 0 0
1 24 GLN QB 23 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.118 0 0
1 24 GLN QG 22 no 0.0 0.0 0.000 0.043 0.043 4 0 no 0.274 0 0
1 26 HIS QB 15 no 90.0 97.5 0.055 0.057 0.001 6 4 no 0.110 0 0
1 28 GLY QA 38 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.204 0 0
1 31 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 TYR QB 14 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.274 0 0
1 34 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 CYS QB 5 no 100.0 70.6 0.087 0.123 0.036 11 4 no 0.419 0 0
1 36 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 37 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 38 CYS QB 18 no 100.0 93.5 1.032 1.104 0.072 5 0 no 0.320 0 0
1 39 GLY QA 28 no 100.0 96.6 3.014 3.120 0.106 4 2 no 0.419 0 0
1 40 GLU QB 34 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.158 0 0
1 40 GLU QG 33 no 100.0 0.0 0.000 0.045 0.045 2 0 no 0.316 0 0
1 42 PHE QB 7 no 100.0 91.9 0.175 0.190 0.015 10 6 no 0.195 0 0
1 43 PRO QD 27 no 100.0 100.0 0.476 0.476 0.000 4 2 no 0.022 0 0
1 43 PRO QG 30 no 100.0 99.8 0.718 0.719 0.001 3 0 no 0.093 0 0
1 44 SER QB 32 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.198 0 0
1 45 LEU QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 46 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 48 LEU QB 2 no 100.0 96.6 0.270 0.280 0.010 16 9 no 0.274 0 0
1 48 LEU QD 1 no 100.0 99.6 7.350 7.378 0.028 17 9 no 0.367 0 0
1 50 GLU QG 20 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.389 0 0
1 51 HIS QB 9 no 100.0 100.0 0.403 0.403 0.000 8 2 no 0.000 0 0
1 53 VAL QG 17 no 100.0 100.0 0.621 0.621 0.000 5 0 no 0.000 0 0
1 55 HIS QB 19 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.191 0 0
stop_
save_
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