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 |
|
|
438215 |
2k4l   |
15613 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.554
_Stereo_assign_list.Total_e_high_states 23.892
_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 DA Q2' 22 yes 80.0 99.6 0.412 0.413 0.002 5 0 no 0.093 0 0
1 2 DA Q2' 10 no 40.0 70.6 0.025 0.035 0.010 6 0 no 0.425 0 0
1 3 DT Q2' 6 no 100.0 99.3 1.346 1.356 0.010 7 0 no 0.114 0 0
1 4 DC Q2' 5 no 70.0 7.4 0.008 0.112 0.104 7 0 no 0.336 0 0
1 4 DC Q4 21 no 100.0 99.2 1.419 1.431 0.011 5 0 no 0.196 0 0
1 5 DT Q2' 20 no 100.0 99.9 1.513 1.515 0.002 5 0 no 0.067 0 0
1 6 DT Q2' 19 no 100.0 100.0 0.532 0.532 0.000 5 0 no 0.000 0 0
1 7 DT Q2' 18 no 80.0 33.4 0.005 0.016 0.010 5 0 no 0.127 0 0
1 8 DA Q2' 30 no 100.0 100.0 0.152 0.152 0.000 2 0 no 0.000 0 0
1 9 DA Q2' 9 no 100.0 94.6 0.452 0.477 0.026 6 0 no 0.191 0 0
1 10 DA Q2' 29 no 100.0 98.7 1.505 1.525 0.020 2 0 no 0.217 0 0
1 11 DG Q2' 28 no 100.0 99.4 1.750 1.761 0.011 2 0 no 0.160 0 0
1 12 DA Q2' 17 no 100.0 96.1 1.796 1.868 0.072 5 0 no 0.310 0 0
1 13 DT Q2' 4 no 100.0 100.0 1.491 1.491 0.000 7 0 no 0.018 0 0
1 14 DT Q2' 24 no 100.0 100.0 0.321 0.321 0.000 3 0 no 0.000 0 0
2 1 DA Q2' 16 yes 100.0 99.4 1.246 1.253 0.008 5 0 no 0.221 0 0
2 2 DA Q2' 8 no 80.0 9.2 0.001 0.011 0.010 6 0 no 0.250 0 0
2 3 DT Q2' 3 no 100.0 97.1 1.229 1.266 0.036 7 0 no 0.215 0 0
2 4 DC Q2' 2 no 60.0 8.3 0.009 0.104 0.095 7 0 no 0.324 0 0
2 4 DC Q4 15 no 100.0 100.0 0.066 0.066 0.000 5 0 no 0.397 0 0
2 5 DT Q2' 14 no 100.0 99.9 1.492 1.493 0.001 5 0 no 0.052 0 0
2 6 DT Q2' 13 no 100.0 100.0 0.564 0.564 0.000 5 0 no 0.000 0 0
2 7 DT Q2' 12 no 30.0 67.9 0.032 0.048 0.015 5 0 no 0.128 0 0
2 8 DA Q2' 27 no 100.0 100.0 0.146 0.146 0.000 2 0 no 0.000 0 0
2 9 DA Q2' 7 no 100.0 94.0 0.426 0.454 0.027 6 0 no 0.226 0 0
2 10 DA Q2' 26 no 100.0 98.9 1.478 1.494 0.016 2 0 no 0.191 0 0
2 11 DG Q2' 25 no 100.0 98.0 0.707 0.721 0.014 2 0 no 0.153 0 0
2 12 DA Q2' 11 no 100.0 97.1 1.709 1.760 0.052 5 0 no 0.264 0 0
2 13 DT Q2' 1 no 100.0 100.0 1.189 1.189 0.000 7 0 no 0.009 0 0
2 14 DT Q2' 23 no 100.0 100.0 0.317 0.317 0.000 3 0 no 0.000 0 0
stop_
save_
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