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 |
|
|
649273 |
6uco   |
30673 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6uco
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 15.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.441
_Stereo_assign_list.Total_e_high_states 33.931
_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 ARG QG 31 no 10.0 2.7 0.001 0.040 0.039 2 0 no 0.621 0 1
1 2 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 2 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 2 PRO QG 15 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 3 PHE QB 3 no 100.0 100.0 0.067 0.067 0.000 20 9 no 0.000 0 0
1 5 CYS QB 6 no 100.0 96.0 0.932 0.971 0.039 16 4 no 0.289 0 0
1 7 TRP QB 10 no 100.0 67.9 0.450 0.663 0.213 12 1 no 0.480 0 0
1 9 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 11 yes 100.0 100.0 0.573 0.573 0.000 12 2 no 0.000 0 0
1 11 GLY QA 20 no 100.0 9.7 0.033 0.335 0.302 6 0 yes 1.740 1 2
1 12 LYS QG 13 no 80.0 39.3 0.684 1.742 1.057 11 0 yes 1.534 4 5
1 13 ARG QD 27 no 70.0 40.2 0.008 0.020 0.012 4 4 no 0.205 0 0
1 13 ARG QG 8 no 40.0 7.3 0.062 0.848 0.787 13 4 no 0.391 0 0
1 14 PHE QB 2 no 100.0 70.8 3.178 4.491 1.313 25 10 no 0.465 0 0
1 16 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 SER QB 16 no 100.0 62.8 0.001 0.001 0.000 8 0 no 0.100 0 0
1 18 ASP QB 17 no 100.0 56.2 0.046 0.082 0.036 8 2 no 0.465 0 0
1 19 GLU QB 5 yes 100.0 95.1 1.602 1.684 0.082 17 6 no 0.465 0 0
1 20 LEU QB 4 no 100.0 100.0 2.131 2.131 0.000 18 6 no 0.000 0 0
1 20 LEU QD 1 no 100.0 99.2 13.822 13.933 0.111 35 10 no 0.354 0 0
1 21 GLN QE 33 no 40.0 13.0 0.006 0.043 0.038 1 1 no 0.308 0 0
1 21 GLN QG 28 yes 80.0 63.1 0.525 0.832 0.307 2 0 yes 1.054 1 4
1 22 ARG QB 12 no 30.0 6.5 0.002 0.037 0.035 12 3 no 0.444 0 0
1 22 ARG QD 25 no 100.0 73.6 0.027 0.037 0.010 5 4 no 0.444 0 0
1 23 HIS QB 7 no 100.0 93.5 0.506 0.542 0.035 13 2 no 0.289 0 0
1 24 LYS QE 26 no 70.0 17.9 0.366 2.040 1.674 4 0 yes 2.439 6 6
1 25 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 ARG QG 14 yes 100.0 58.4 0.486 0.832 0.346 9 3 no 0.683 0 4
1 27 HIS QB 9 yes 100.0 99.7 1.980 1.986 0.006 12 0 no 0.189 0 0
1 29 GLY QA 22 no 10.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0
1 30 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 31 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 31 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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