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 |
|
|
649293 |
6pv3   |
30644 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pv3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 23.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.757
_Stereo_assign_list.Total_e_high_states 49.603
_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 12 no 90.0 84.2 0.855 1.015 0.160 8 4 yes 1.080 1 1
1 1 PRO QG 19 no 100.0 94.1 0.516 0.549 0.032 6 4 no 0.102 0 0
1 2 PHE QB 10 no 100.0 89.8 3.856 4.292 0.436 9 3 yes 1.542 1 4
1 4 CYS QB 7 no 100.0 86.5 4.297 4.969 0.672 13 2 no 0.714 0 1
1 6 TRP QB 3 yes 90.0 81.2 0.846 1.042 0.195 17 4 no 0.990 0 3
1 8 GLY QA 24 no 100.0 93.8 0.205 0.219 0.014 3 1 no 0.000 0 0
1 9 CYS QB 5 yes 100.0 68.5 1.215 1.775 0.559 16 4 yes 1.636 1 4
1 10 GLY QA 17 no 100.0 81.6 2.514 3.079 0.566 6 1 yes 1.787 2 3
1 13 PHE QB 2 no 100.0 78.1 1.427 1.828 0.401 19 10 no 0.815 0 3
1 15 ARG QB 8 no 100.0 80.6 0.228 0.283 0.055 12 3 no 0.340 0 0
1 15 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 16 SER QB 15 no 40.0 25.2 0.045 0.178 0.133 6 0 no 0.915 0 2
1 18 GLU QB 11 no 100.0 100.0 0.022 0.022 0.000 8 4 no 0.193 0 0
1 18 GLU QG 13 no 40.0 82.9 0.140 0.169 0.029 7 4 no 0.193 0 0
1 19 LEU QB 4 no 100.0 100.0 2.709 2.709 0.000 17 6 no 0.022 0 0
1 19 LEU QD 1 no 90.0 84.7 15.417 18.198 2.781 28 12 yes 2.424 7 17
1 20 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLN QE 23 yes 90.0 95.0 0.189 0.198 0.010 3 1 no 0.122 0 0
1 22 HIS QB 6 no 100.0 83.5 1.147 1.374 0.227 13 1 no 0.000 0 0
1 23 LYS QD 9 yes 90.0 91.7 3.956 4.313 0.357 10 1 yes 0.852 0 8
1 26 HIS QB 16 yes 100.0 98.4 3.150 3.201 0.051 6 1 no 0.680 0 1
1 28 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 18 no 60.0 59.2 0.057 0.096 0.039 6 2 no 0.444 0 0
1 29 GLU QG 25 no 60.0 59.4 0.057 0.096 0.039 3 3 no 0.444 0 0
1 30 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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