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 |
|
|
652467 |
7cv3   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7cv3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.158
_Stereo_assign_list.Total_e_high_states 48.463
_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 DG Q2' 12 no 100.0 99.4 0.774 0.779 0.005 9 0 no 0.132 0 0
1 2 DC Q2' 29 no 100.0 99.9 1.144 1.146 0.001 6 0 no 0.119 0 0
1 3 DG Q2' 23 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.073 0 0
1 3 DG Q2 45 no 100.0 100.0 1.971 1.971 0.000 1 0 no 0.014 0 0
1 4 DG Q2' 22 no 100.0 99.9 1.068 1.068 0.001 8 0 no 0.057 0 0
1 4 DG Q2 44 no 100.0 100.0 2.044 2.044 0.000 1 0 no 0.033 0 0
1 5 DG Q2' 28 no 100.0 100.0 0.639 0.639 0.000 6 0 no 0.000 0 0
1 5 DG Q2 43 no 100.0 99.9 1.150 1.151 0.001 1 0 no 0.071 0 0
1 6 DA Q2' 27 no 100.0 100.0 0.451 0.451 0.000 6 0 no 0.000 0 0
1 7 DG Q2' 21 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.100 0 0
1 7 DG Q2 42 no 100.0 100.0 1.187 1.187 0.000 1 0 no 0.019 0 0
1 8 DG Q2' 20 no 100.0 100.0 1.002 1.002 0.000 8 0 no 0.032 0 0
1 8 DG Q2 41 no 100.0 100.0 1.642 1.642 0.000 1 0 no 0.000 0 0
1 9 DG Q2' 11 no 100.0 97.0 1.759 1.813 0.054 10 0 no 0.345 0 0
1 9 DG Q2 40 no 100.0 99.8 1.629 1.631 0.002 1 0 no 0.075 0 0
1 10 DC Q2' 10 no 100.0 99.5 0.566 0.569 0.003 10 0 no 0.088 0 0
1 10 DC Q4 25 no 100.0 99.9 2.279 2.282 0.003 7 0 no 0.106 0 0
1 11 DG Q2' 9 no 100.0 99.8 0.305 0.306 0.000 10 0 no 0.057 0 0
1 11 DG Q2 39 no 100.0 100.0 2.238 2.238 0.000 1 0 no 0.000 0 0
1 12 DC Q2' 8 no 100.0 99.9 0.528 0.529 0.001 10 0 no 0.061 0 0
1 12 DC Q4 30 no 100.0 99.9 2.245 2.246 0.001 5 0 no 0.095 0 0
1 13 DG Q2' 19 no 100.0 99.9 0.494 0.495 0.001 8 0 no 0.075 0 0
1 14 DC Q2' 7 no 100.0 98.6 0.493 0.500 0.007 10 0 no 0.146 0 0
1 15 DC Q2' 6 no 100.0 99.8 0.504 0.505 0.001 10 0 no 0.080 0 0
1 16 DA Q2' 18 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.188 0 0
1 17 DG Q2' 5 no 100.0 99.7 1.343 1.347 0.004 10 0 no 0.095 0 0
1 17 DG Q2 38 no 100.0 100.0 2.199 2.199 0.000 1 0 no 0.018 0 0
1 18 DC Q2' 4 no 100.0 99.6 0.413 0.415 0.002 10 0 no 0.099 0 0
1 18 DC Q4 24 no 100.0 99.6 1.964 1.972 0.008 7 0 no 0.175 0 0
1 19 DG Q2' 17 no 100.0 99.8 0.400 0.401 0.001 8 0 no 0.080 0 0
1 19 DG Q2 37 no 100.0 100.0 2.513 2.513 0.000 1 0 no 0.000 0 0
1 20 DG Q2' 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 20 DG Q2 36 no 100.0 100.0 1.451 1.451 0.000 1 0 no 0.036 0 0
1 21 DG Q2' 15 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.074 0 0
1 21 DG Q2 35 no 100.0 100.0 1.757 1.757 0.000 1 0 no 0.035 0 0
1 22 DG Q2' 3 no 100.0 99.3 0.826 0.832 0.006 10 0 no 0.154 0 0
1 22 DG Q2 34 no 100.0 100.0 2.443 2.443 0.000 1 0 no 0.019 0 0
1 23 DT Q2' 2 no 100.0 98.6 0.469 0.475 0.006 12 0 no 0.161 0 0
1 24 DC Q2' 1 no 100.0 96.8 0.830 0.857 0.027 12 0 no 0.502 0 1
1 25 DG Q2' 14 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0
1 25 DG Q2 33 no 100.0 100.0 0.972 0.972 0.000 1 0 no 0.023 0 0
1 26 DG Q2' 13 no 100.0 100.0 1.034 1.034 0.000 8 0 no 0.000 0 0
1 26 DG Q2 32 no 100.0 100.0 1.125 1.125 0.000 1 0 no 0.016 0 0
1 27 DG Q2' 26 no 100.0 100.0 0.600 0.600 0.000 6 0 no 0.000 0 0
1 27 DG Q2 31 no 100.0 100.0 1.855 1.855 0.000 1 0 no 0.001 0 0
stop_
save_
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