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 |
|
|
594801 |
2mul   |
25219 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mul
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.333
_Stereo_assign_list.Total_e_high_states 35.034
_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 SER QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 4 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QG 28 no 60.0 98.5 0.186 0.188 0.003 3 0 no 0.192 0 0
1 9 LEU QB 16 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.092 0 0
1 9 LEU QD 15 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.144 0 0
1 14 LEU QD 21 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.197 0 0
1 15 PRO QB 18 no 85.0 98.7 0.415 0.421 0.005 7 4 no 0.186 0 0
1 15 PRO QD 5 no 90.0 97.9 1.039 1.061 0.022 15 3 no 0.279 0 0
1 18 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 PRO QB 14 no 20.0 99.3 0.120 0.121 0.001 8 1 no 0.120 0 0
1 23 LEU QB 10 no 60.0 100.0 0.516 0.516 0.000 14 5 no 0.029 0 0
1 23 LEU QD 9 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.164 0 0
1 26 LEU QB 11 no 100.0 99.3 0.818 0.823 0.006 12 7 no 0.175 0 0
1 26 LEU QD 3 no 100.0 99.9 5.442 5.447 0.005 19 8 no 0.203 0 0
1 27 PRO QB 17 no 100.0 100.0 0.561 0.561 0.000 7 0 no 0.017 0 0
1 27 PRO QD 6 no 100.0 99.7 5.450 5.467 0.016 15 7 no 0.201 0 0
1 29 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ILE QG 7 no 100.0 99.3 3.262 3.284 0.022 14 2 no 0.263 0 0
1 32 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 2 no 100.0 99.8 8.875 8.894 0.019 21 6 no 0.207 0 0
1 35 LEU QB 4 no 100.0 95.9 0.744 0.777 0.032 15 2 no 0.308 0 0
1 36 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 37 ASN QB 12 no 100.0 99.8 1.489 1.492 0.003 9 2 no 0.161 0 0
1 37 ASN QD 23 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.179 0 0
1 38 GLN QE 27 no 100.0 0.0 0.000 0.013 0.013 4 4 no 0.184 0 0
1 39 LEU QB 8 no 100.0 99.8 0.943 0.945 0.002 14 4 no 0.118 0 0
1 39 LEU QD 1 no 100.0 96.5 1.304 1.351 0.048 24 10 no 0.246 0 0
1 41 ILE QG 13 no 90.0 100.0 0.618 0.618 0.000 9 3 no 0.045 0 0
1 43 PRO QB 32 no 85.0 99.3 0.151 0.153 0.001 1 0 no 0.137 0 0
1 44 PRO QB 22 no 100.0 95.8 2.768 2.889 0.120 5 0 yes 1.015 1 1
stop_
save_
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