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 |
|
|
386924 |
1m36   |
5464 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m36
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.859
_Stereo_assign_list.Total_e_high_states 8.785
_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 3 ARG QG 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 4 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 5 PRO QB 24 no 65.0 90.4 0.083 0.091 0.009 10 5 no 0.693 0 3
1 5 PRO QD 1 no 60.0 83.5 0.041 0.049 0.008 18 7 no 0.153 0 0
1 5 PRO QG 38 no 55.0 95.1 0.035 0.036 0.002 3 2 no 0.172 0 0
1 6 LYS QG 18 no 100.0 98.4 0.006 0.006 0.000 11 0 no 0.242 0 0
1 7 LEU QB 8 no 95.0 82.1 0.353 0.430 0.077 13 1 no 0.842 0 3
1 8 TYR QB 19 no 100.0 98.2 0.493 0.502 0.009 11 3 no 0.338 0 0
1 9 LEU QB 28 no 100.0 100.0 0.006 0.006 0.000 8 0 no 0.353 0 0
1 10 CYS QB 3 no 95.0 92.6 1.284 1.388 0.103 15 0 yes 1.036 1 2
1 11 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 GLU QG 22 no 40.0 57.7 0.031 0.054 0.023 10 4 no 0.631 0 1
1 12 PHE QB 31 no 100.0 100.0 0.427 0.427 0.000 7 0 no 0.000 0 0
1 13 CYS QB 34 no 50.0 12.1 0.003 0.027 0.024 6 0 no 0.270 0 0
1 14 LEU QB 33 no 100.0 99.9 0.216 0.216 0.000 6 0 no 0.017 0 0
1 15 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 TYR QB 30 no 100.0 99.9 0.100 0.100 0.000 7 0 no 0.034 0 0
1 17 MET QB 9 no 85.0 77.5 0.729 0.940 0.211 13 6 no 0.960 0 2
1 17 MET QG 20 no 80.0 85.8 0.153 0.179 0.025 11 5 no 0.597 0 1
1 18 LYS QB 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 18 LYS QG 4 no 100.0 100.0 0.000 0.000 0.000 14 4 no 0.025 0 0
1 19 SER QB 26 yes 90.0 60.9 0.185 0.304 0.119 9 1 no 0.960 0 4
1 20 ARG QB 11 no 100.0 96.4 0.006 0.006 0.000 12 0 no 0.260 0 0
1 20 ARG QG 40 yes 100.0 98.8 0.879 0.890 0.011 2 2 no 0.418 0 0
1 23 LEU QB 13 no 10.0 96.3 0.091 0.095 0.003 12 2 no 0.111 0 0
1 24 GLN QB 6 no 95.0 63.7 0.008 0.012 0.005 14 7 no 0.242 0 0
1 24 GLN QE 27 no 25.0 100.0 0.014 0.014 0.000 9 7 no 0.000 0 0
1 24 GLN QG 2 no 70.0 23.7 0.213 0.899 0.685 16 10 no 0.418 0 0
1 25 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 25 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 25 GLN QG 7 no 65.0 99.7 0.069 0.069 0.000 14 8 no 0.045 0 0
1 26 HIS QB 10 no 100.0 100.0 0.395 0.395 0.000 12 0 no 0.000 0 0
1 27 MET QB 21 no 85.0 77.3 0.103 0.134 0.030 10 4 no 0.760 0 1
1 27 MET QG 14 no 65.0 61.3 0.007 0.011 0.004 12 4 no 0.243 0 0
1 28 LYS QD 39 yes 90.0 70.6 0.241 0.341 0.100 2 0 yes 1.415 1 1
1 29 LYS QG 17 no 70.0 63.6 0.597 0.939 0.342 11 0 yes 1.695 8 11
1 30 CYS QB 25 yes 90.0 95.2 0.118 0.124 0.006 9 0 no 0.195 0 0
1 31 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TRP QB 16 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 33 PHE QB 36 no 60.0 39.9 0.040 0.101 0.061 4 0 no 0.690 0 2
stop_
save_
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