NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641170 |
6jcd   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6jcd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 8.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 20.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.114
_Stereo_assign_list.Total_e_high_states 44.712
_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 DT Q2' 29 no 100.0 99.6 0.345 0.347 0.001 2 0 no 0.057 0 0
1 2 DG Q2' 7 no 80.0 7.5 0.002 0.026 0.024 5 0 no 0.496 0 0
1 2 DG Q2 34 no 100.0 100.0 1.779 1.779 0.000 1 0 no 0.017 0 0
1 3 DG Q2' 18 no 100.0 100.0 2.565 2.565 0.001 4 0 no 0.051 0 0
1 3 DG Q2 33 no 100.0 100.0 2.017 2.017 0.000 1 0 no 0.037 0 0
1 4 DT Q2' 21 no 80.0 93.7 1.910 2.037 0.127 3 0 no 0.669 0 2
1 5 DT Q2' 17 no 100.0 94.0 1.857 1.975 0.118 4 0 no 0.567 0 2
1 6 DG Q2' 1 yes 90.0 68.5 1.503 2.193 0.690 9 0 yes 1.089 1 9
1 6 DG Q2 16 no 100.0 100.0 1.761 1.761 0.000 4 0 no 0.034 0 0
1 7 DT Q2' 28 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.067 0 0
1 7 DT Q5' 15 no 100.0 0.0 0.000 0.145 0.145 4 0 no 0.792 0 3
1 8 DG Q2' 14 no 100.0 99.9 0.187 0.188 0.000 4 0 no 0.052 0 0
1 8 DG Q2 20 no 100.0 100.0 2.246 2.246 0.000 3 0 no 0.005 0 0
1 9 DG Q2' 13 no 100.0 99.7 0.179 0.180 0.001 4 0 no 0.056 0 0
1 9 DG Q2 32 no 100.0 100.0 0.950 0.950 0.000 1 0 no 0.040 0 0
1 10 DT Q2' 19 yes 90.0 45.2 0.583 1.292 0.708 3 0 yes 1.203 2 10
1 11 DT Q2' 27 no 100.0 99.8 0.322 0.322 0.001 2 0 no 0.059 0 0
1 12 DT Q2' 26 no 100.0 96.2 0.851 0.884 0.034 2 0 no 0.472 0 0
1 13 DG Q2' 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 13 DG Q2 31 no 100.0 100.0 2.391 2.391 0.000 1 0 no 0.023 0 0
1 14 DG Q2' 6 no 100.0 95.5 1.132 1.186 0.054 5 0 no 0.553 0 1
1 14 DG Q2 30 no 100.0 100.0 0.849 0.849 0.000 1 0 no 0.015 0 0
1 14 DG Q5' 25 no 100.0 100.0 0.093 0.093 0.000 2 0 no 0.438 0 0
1 15 DT Q2' 2 no 100.0 92.6 0.795 0.858 0.063 8 0 no 0.571 0 1
1 16 DG Q2' 24 no 100.0 93.4 1.081 1.158 0.077 2 0 no 0.464 0 0
1 17 DT Q2' 5 no 100.0 80.9 5.261 6.502 1.240 6 0 yes 2.129 4 6
1 18 DT Q2' 23 no 100.0 97.2 1.038 1.068 0.030 2 0 no 0.290 0 0
1 19 DG Q2' 4 yes 80.0 27.3 1.018 3.724 2.706 6 0 yes 1.760 11 18
1 19 DG Q2 11 no 100.0 100.0 0.893 0.893 0.000 4 0 no 0.024 0 0
1 20 DG Q2' 3 no 100.0 11.6 0.266 2.295 2.029 6 0 yes 1.726 6 16
1 21 DT Q2' 10 no 100.0 88.1 0.893 1.014 0.121 4 0 no 0.641 0 2
1 22 DG Q2' 9 no 90.0 58.7 0.830 1.414 0.583 4 0 yes 0.994 0 8
1 23 DG Q2' 8 no 100.0 0.0 0.000 0.352 0.352 4 0 yes 1.102 1 5
1 24 DT Q2' 22 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.072 0 0
stop_
save_
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