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 |
|
|
433465 |
2juv   |
15455 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2juv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 71.135
_Stereo_assign_list.Total_e_high_states 95.558
_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 GLU QB 8 no 60.0 0.3 0.119 35.954 35.835 10 4 yes 4.602 48 58
1 6 CYS QB 16 no 93.3 1.2 0.014 1.130 1.116 6 4 yes 1.130 5 15
1 7 CYS QB 20 yes 100.0 29.4 0.329 1.118 0.789 4 4 no 0.393 0 0
2 2 VAL QG 6 no 26.7 100.0 0.005 0.005 0.000 10 0 no 0.000 0 0
2 3 ASN QB 15 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.270 0 0
2 5 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 LEU QB 9 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.098 0 0
2 6 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 7 CYS QB 12 no 100.0 99.8 0.259 0.259 0.000 8 4 no 0.076 0 0
2 10 ASP QB 5 no 100.0 94.5 0.046 0.049 0.003 12 8 no 0.098 0 0
2 11 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 11 LEU QD 3 no 100.0 88.8 7.829 8.816 0.987 15 8 yes 1.628 5 15
2 12 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
2 15 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 15 LEU QD 1 no 100.0 32.7 15.712 48.079 32.367 19 8 yes 5.555 30 30
2 16 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
2 17 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 18 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 19 CYS QB 21 no 100.0 97.4 0.110 0.113 0.003 2 0 no 0.091 0 0
2 21 GLU QB 18 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
2 22 ARG QB 17 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.180 0 0
stop_
save_
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