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 |
|
|
633169 |
6e5h   |
30496 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e5h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 18.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.828
_Stereo_assign_list.Total_e_high_states 38.396
_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 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 ASP QB 13 no 40.0 96.6 0.013 0.013 0.000 6 0 no 0.055 0 0
1 3 LYS QG 26 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 LYS QG 24 no 40.0 5.6 0.002 0.031 0.030 3 0 no 0.420 0 0
1 6 GLU QG 14 no 30.0 4.5 0.003 0.069 0.066 5 0 no 0.423 0 0
1 7 LEU QB 4 yes 100.0 99.8 0.492 0.493 0.001 17 9 no 0.083 0 0
1 7 LEU QD 3 no 100.0 95.5 9.363 9.809 0.445 24 12 yes 0.723 0 5
1 9 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ARG QB 10 yes 90.0 89.9 0.509 0.566 0.057 9 1 no 0.470 0 0
1 10 ARG QD 19 no 80.0 74.2 0.268 0.361 0.093 4 1 no 0.631 0 2
1 10 ARG QG 22 no 60.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 11 TYR QB 7 no 100.0 100.0 0.289 0.289 0.000 13 6 no 0.000 0 0
1 13 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 CYS QB 6 yes 100.0 100.0 1.207 1.207 0.000 13 6 no 0.000 0 0
1 15 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 VAL QG 1 no 100.0 97.2 17.715 18.231 0.515 47 17 yes 1.398 1 4
1 17 ARG QB 12 no 60.0 48.5 0.033 0.069 0.035 7 1 no 0.543 0 1
1 17 ARG QG 17 no 20.0 53.9 0.006 0.010 0.005 4 0 no 0.184 0 0
1 18 CYS QB 11 no 30.0 43.5 1.063 2.442 1.379 8 0 yes 2.655 3 13
1 19 ASP QB 16 no 100.0 50.9 0.003 0.006 0.003 4 0 no 0.241 0 0
1 21 PRO QB 25 no 100.0 100.0 0.048 0.048 0.000 3 1 no 0.000 0 0
1 21 PRO QD 8 yes 100.0 90.5 0.533 0.589 0.056 12 5 no 0.301 0 0
1 21 PRO QG 20 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 TYR QB 5 yes 100.0 66.8 0.161 0.241 0.080 16 6 no 0.332 0 0
1 25 VAL QG 2 no 100.0 100.0 3.632 3.632 0.000 28 9 no 0.000 0 0
1 26 HIS QB 9 no 60.0 35.2 0.032 0.090 0.058 10 0 no 0.575 0 1
1 27 CYS QB 15 no 90.0 98.3 0.194 0.197 0.003 4 0 no 0.085 0 0
stop_
save_
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