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 |
|
|
397217 |
1ssl   |
6165 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ssl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.372
_Stereo_assign_list.Total_e_high_states 34.559
_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 5 GLY QA 32 no 20.0 100.0 0.010 0.010 0.000 3 1 no 0.006 0 0
1 6 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 7 ARG QB 20 no 10.0 68.8 0.001 0.002 0.000 6 2 no 0.082 0 0
1 8 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 PHE QB 23 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.054 0 0
1 12 CYS QB 11 no 100.0 100.0 0.639 0.639 0.000 9 2 no 0.024 0 0
1 14 GLN QB 9 no 85.0 100.0 0.036 0.036 0.000 9 0 no 0.000 0 0
1 15 CYS QB 7 no 30.0 100.0 0.051 0.051 0.000 10 2 no 0.016 0 0
1 16 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 16 LEU QD 1 no 95.0 99.7 0.433 0.434 0.001 26 8 no 0.066 0 0
1 20 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 PRO QD 30 no 100.0 100.0 0.291 0.291 0.000 3 0 no 0.000 0 0
1 20 PRO QG 18 no 100.0 100.0 2.636 2.636 0.000 6 1 no 0.024 0 0
1 21 PHE QB 8 no 100.0 100.0 0.805 0.805 0.000 10 3 no 0.024 0 0
1 22 VAL QG 3 no 95.0 100.0 0.971 0.971 0.000 15 4 no 0.000 0 0
1 24 CYS QB 6 no 95.0 99.9 0.518 0.518 0.000 12 4 no 0.082 0 0
1 26 TRP QB 5 no 40.0 76.9 0.006 0.008 0.002 13 4 no 0.065 0 0
1 27 CYS QB 10 no 100.0 100.0 1.857 1.857 0.000 9 2 no 0.024 0 0
1 28 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ASP QB 36 no 80.0 98.9 0.300 0.304 0.003 1 0 no 0.121 0 0
1 30 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 VAL QG 2 no 100.0 99.8 2.037 2.042 0.005 15 2 no 0.176 0 0
1 33 ARG QB 4 no 100.0 25.6 0.773 3.013 2.240 14 4 yes 1.809 20 27
1 33 ARG QH2 25 no 55.0 3.2 0.328 10.344 10.016 4 3 yes 3.012 18 27
1 35 GLU QG 35 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 38 LEU QD 14 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 39 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TRP QB 17 no 85.0 16.4 1.591 9.695 8.104 6 1 yes 3.967 14 14
1 44 GLN QB 21 no 45.0 100.0 0.173 0.173 0.000 6 3 no 0.030 0 0
1 44 GLN QE 13 no 100.0 100.0 0.649 0.650 0.000 7 4 no 0.028 0 0
1 44 GLN QG 12 no 15.0 83.7 0.001 0.001 0.000 8 1 no 0.037 0 0
1 45 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 ILE QG 33 no 10.0 99.4 0.006 0.006 0.000 2 0 no 0.022 0 0
1 47 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 LEU QD 16 no 75.0 99.9 0.073 0.074 0.000 6 0 no 0.027 0 0
stop_
save_
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