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 |
|
|
587495 |
4cz4   |
19929 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4cz4
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 20
_Stereo_assign_list.Total_e_low_states 0.084
_Stereo_assign_list.Total_e_high_states 123.427
_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 2 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 4 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 7 PHE QB 17 no 100.0 99.5 0.858 0.863 0.005 12 3 no 0.095 0 0
1 9 ASN QB 23 no 100.0 100.0 1.419 1.419 0.000 7 1 no 0.016 0 0
1 9 ASN QD 20 no 100.0 99.9 0.853 0.855 0.001 9 1 no 0.072 0 0
1 10 LEU QB 8 no 100.0 100.0 3.088 3.089 0.001 19 13 no 0.063 0 0
1 10 LEU QD 1 no 100.0 100.0 21.977 21.981 0.003 35 13 no 0.092 0 0
1 11 PRO QB 14 no 100.0 100.0 3.050 3.050 0.000 12 1 no 0.042 0 0
1 11 PRO QD 10 no 100.0 100.0 6.300 6.302 0.001 16 9 no 0.048 0 0
1 11 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 21 no 100.0 99.9 1.656 1.658 0.002 9 2 no 0.063 0 0
1 12 LEU QD 6 no 100.0 100.0 11.241 11.241 0.000 20 9 no 0.028 0 0
1 13 TRP QB 18 no 100.0 100.0 1.553 1.553 0.000 10 0 no 0.031 0 0
1 14 LYS QB 4 no 100.0 99.9 9.150 9.161 0.012 25 9 no 0.110 0 0
1 14 LYS QD 26 no 100.0 99.1 0.767 0.774 0.007 5 2 no 0.157 0 0
1 14 LYS QE 31 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.062 0 0
1 14 LYS QG 11 no 100.0 99.9 2.217 2.220 0.003 13 1 no 0.090 0 0
1 15 GLN QB 22 no 100.0 100.0 6.155 6.157 0.002 9 4 no 0.074 0 0
1 15 GLN QE 3 no 100.0 99.9 12.021 12.034 0.013 29 14 no 0.107 0 0
1 15 GLN QG 16 no 100.0 100.0 1.408 1.408 0.000 12 2 no 0.028 0 0
1 16 GLN QB 13 no 100.0 99.7 1.146 1.149 0.003 13 4 no 0.071 0 0
1 16 GLN QE 9 no 100.0 100.0 4.325 4.326 0.001 16 9 no 0.075 0 0
1 16 GLN QG 12 no 100.0 99.8 2.321 2.325 0.004 13 2 no 0.090 0 0
1 18 LEU QB 7 no 100.0 100.0 11.778 11.783 0.005 19 6 no 0.105 0 0
1 18 LEU QD 2 no 100.0 100.0 17.431 17.436 0.005 29 11 no 0.062 0 0
1 19 MET QB 24 no 100.0 100.0 0.222 0.222 0.000 6 0 no 0.046 0 0
1 19 MET QG 5 no 100.0 99.5 1.902 1.911 0.009 20 2 no 0.098 0 0
1 20 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 21 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 22 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 19 no 100.0 100.0 0.504 0.504 0.000 10 2 no 0.000 0 0
1 24 LEU QD 15 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.073 0 0
stop_
save_
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