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 |
|
|
636199 |
6cfa   |
30408 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cfa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 0.051
_Stereo_assign_list.Total_e_high_states 11.568
_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 1 PRO QB 11 no 100.0 100.0 0.046 0.046 0.000 7 4 no 0.000 0 0
1 1 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 1 PRO QG 22 no 100.0 100.0 0.335 0.335 0.000 5 4 no 0.001 0 0
1 2 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 2 MET QG 10 no 100.0 100.0 0.542 0.542 0.000 7 2 no 0.000 0 0
1 4 ARG QB 7 no 40.0 98.2 0.085 0.087 0.002 9 4 no 0.084 0 0
1 4 ARG QD 9 no 90.0 99.8 0.811 0.812 0.002 8 4 no 0.084 0 0
1 4 ARG QG 2 no 100.0 99.6 1.381 1.386 0.005 11 5 no 0.129 0 0
1 5 ASN QB 6 no 10.0 96.9 0.025 0.026 0.001 10 5 no 0.086 0 0
1 5 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 LYS QB 32 no 80.0 100.0 0.094 0.094 0.000 3 1 no 0.000 0 0
1 6 LYS QD 35 no 40.0 100.0 0.088 0.088 0.000 2 1 no 0.015 0 0
1 6 LYS QE 29 no 30.0 99.9 0.018 0.018 0.000 4 2 no 0.011 0 0
1 6 LYS QG 28 no 40.0 100.0 0.021 0.021 0.000 4 2 no 0.000 0 0
1 7 LYS QB 12 no 100.0 100.0 1.440 1.440 0.000 6 1 no 0.042 0 0
1 7 LYS QD 14 no 50.0 97.7 0.156 0.160 0.004 6 3 no 0.098 0 0
1 7 LYS QE 13 no 30.0 81.2 0.032 0.039 0.007 6 3 no 0.097 0 0
1 7 LYS QG 16 no 70.0 98.3 0.426 0.433 0.007 6 5 no 0.097 0 0
1 8 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 LEU QD 18 no 100.0 100.0 0.768 0.768 0.000 5 0 no 0.000 0 0
1 9 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 10 LYS QD 33 no 20.0 99.5 0.100 0.101 0.001 2 0 no 0.052 0 0
1 11 LYS QB 3 no 100.0 100.0 2.751 2.751 0.000 10 2 no 0.000 0 0
1 11 LYS QD 26 no 30.0 100.0 0.319 0.319 0.000 4 0 no 0.022 0 0
1 11 LYS QE 20 no 90.0 100.0 0.436 0.436 0.000 5 2 no 0.034 0 0
1 13 ARG QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 ARG QD 4 no 20.0 38.0 0.004 0.010 0.006 10 3 no 0.164 0 0
1 13 ARG QG 27 no 20.0 100.0 0.002 0.002 0.000 4 1 no 0.000 0 0
1 14 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 LYS QE 25 no 40.0 99.6 0.095 0.095 0.000 4 0 no 0.054 0 0
1 16 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PHE QB 1 no 100.0 100.0 0.449 0.449 0.000 19 5 no 0.000 0 0
1 18 PHE QD 21 no 90.0 100.0 0.092 0.092 0.000 5 4 no 0.000 0 0
1 18 PHE QE 37 no 100.0 100.0 0.208 0.208 0.000 1 1 no 0.000 0 0
1 19 LYS QB 30 no 100.0 98.3 0.697 0.709 0.012 3 0 no 0.276 0 0
1 19 LYS QD 17 no 30.0 96.3 0.097 0.101 0.004 5 0 no 0.133 0 0
stop_
save_
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