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 |
|
|
492720 |
2ka4   |
16014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ka4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 0.001
_Stereo_assign_list.Total_e_high_states 10.123
_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 7 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 2 no 100.0 100.0 0.791 0.791 0.000 52 7 no 0.000 0 0
1 16 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 17 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 4 no 100.0 100.0 1.745 1.745 0.000 40 4 no 0.000 0 0
1 20 LEU QB 41 no 100.0 100.0 0.098 0.098 0.000 2 0 no 0.000 0 0
1 20 LEU QD 3 no 100.0 100.0 0.580 0.580 0.000 41 6 no 0.000 0 0
1 21 LEU QB 28 no 100.0 100.0 0.438 0.438 0.000 6 0 no 0.000 0 0
1 22 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 22 LEU QD 9 no 10.0 100.0 0.001 0.001 0.000 23 2 no 0.000 0 0
1 23 HIS QB 11 no 20.0 100.0 0.000 0.000 0.000 18 1 no 0.000 0 0
1 25 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 CYS QB 18 no 100.0 100.0 0.900 0.900 0.000 9 0 no 0.000 0 0
1 28 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 38 no 95.0 100.0 0.095 0.095 0.000 2 0 no 0.000 0 0
1 45 CYS QB 20 no 15.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 48 MET QB 17 no 100.0 100.0 0.220 0.220 0.000 10 0 no 0.000 0 0
1 49 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 50 ASN QB 16 no 100.0 100.0 1.039 1.039 0.000 11 3 no 0.000 0 0
1 51 VAL QG 5 no 100.0 100.0 0.756 0.756 0.000 36 13 no 0.000 0 0
1 52 LEU QB 27 no 100.0 100.0 0.343 0.343 0.000 6 0 no 0.000 0 0
1 54 HIS QB 29 no 90.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0
1 55 MET QB 12 no 100.0 100.0 0.752 0.752 0.000 17 2 no 0.000 0 0
1 57 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 66 VAL QG 10 no 15.0 100.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 68 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 CYS QB 15 no 100.0 100.0 0.027 0.027 0.000 14 5 no 0.000 0 0
1 72 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 78 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 86 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 VAL QG 7 no 100.0 100.0 0.074 0.074 0.000 27 3 no 0.000 0 0
1 90 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LEU QB 19 no 100.0 100.0 0.874 0.874 0.000 9 1 no 0.000 0 0
2 14 LEU QD 1 no 100.0 99.8 0.671 0.672 0.001 52 7 no 0.079 0 0
2 17 LEU QB 35 no 100.0 100.0 0.133 0.133 0.000 3 0 no 0.000 0 0
2 17 LEU QD 6 no 70.0 100.0 0.001 0.001 0.000 28 1 no 0.000 0 0
2 25 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
2 26 ARG QB 30 no 80.0 100.0 0.004 0.004 0.000 6 4 no 0.000 0 0
2 29 VAL QG 8 no 100.0 100.0 0.567 0.567 0.000 24 7 no 0.000 0 0
2 30 LYS QB 26 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
2 33 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 45 GLN QB 33 no 15.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
stop_
save_
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