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 |
|
|
602130 |
2mdp   |
19498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 10
_Stereo_assign_list.Total_e_low_states 0.101
_Stereo_assign_list.Total_e_high_states 16.671
_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 9 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 GLN QB 17 no 60.0 99.1 0.043 0.043 0.000 8 2 no 0.061 0 0
1 22 LEU QB 5 no 100.0 99.7 2.200 2.206 0.007 18 8 no 0.142 0 0
1 22 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 24 LEU QB 7 no 90.0 99.2 0.609 0.614 0.005 13 4 no 0.172 0 0
1 24 LEU QD 2 no 70.0 99.9 0.232 0.232 0.000 25 13 no 0.031 0 0
1 26 VAL QG 8 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.296 0 0
1 27 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 41 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 9 no 90.0 99.8 1.150 1.152 0.002 12 4 no 0.120 0 0
1 43 LEU QD 1 no 100.0 99.3 2.043 2.057 0.014 31 4 no 0.163 0 0
1 44 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ILE QG 12 no 80.0 100.0 0.123 0.123 0.000 11 0 no 0.004 0 0
1 47 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 3 no 100.0 99.9 0.936 0.937 0.001 18 0 no 0.074 0 0
1 54 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 63 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.079 0 0
1 64 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 18 no 50.0 50.0 0.011 0.022 0.011 7 0 no 0.225 0 0
1 66 LEU QB 6 no 100.0 97.6 1.193 1.222 0.029 13 4 no 0.336 0 0
1 66 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 69 MET QG 11 no 100.0 100.0 0.414 0.414 0.000 11 0 no 0.000 0 0
1 70 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 MET QG 13 no 100.0 99.6 2.355 2.365 0.009 11 3 no 0.231 0 0
1 78 TYR QB 15 no 100.0 99.6 2.244 2.253 0.009 8 2 no 0.191 0 0
1 81 LEU QD 4 no 100.0 99.9 3.018 3.020 0.002 18 6 no 0.125 0 0
1 83 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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