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 |
|
|
510695 |
2l88   |
17397 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.734
_Stereo_assign_list.Total_e_high_states 13.058
_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' 7 no 100.0 99.6 0.897 0.901 0.003 8 0 no 0.049 0 0
1 2 DG Q2' 21 no 100.0 95.0 0.149 0.157 0.008 6 0 no 0.089 0 0
1 2 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 DG Q2' 20 no 100.0 99.5 0.517 0.520 0.003 6 0 no 0.067 0 0
1 3 DG Q5' 28 yes 100.0 100.0 0.160 0.160 0.000 3 0 no 0.011 0 0
1 4 DG Q2' 25 no 100.0 91.4 0.160 0.175 0.015 4 0 no 0.146 0 0
1 4 DG Q5' 19 no 100.0 82.3 0.048 0.058 0.010 6 0 no 0.257 0 0
1 5 DC Q2' 6 no 100.0 1.8 0.025 1.396 1.371 8 0 yes 1.216 10 10
1 5 DC Q4 1 no 100.0 100.0 0.310 0.310 0.000 9 0 no 0.004 0 0
1 5 DC Q5' 34 no 100.0 99.9 1.132 1.133 0.001 2 0 no 0.070 0 0
1 6 DG Q2' 24 no 100.0 97.5 0.347 0.356 0.009 4 0 no 0.085 0 0
1 6 DG Q5' 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 DG Q2' 17 no 100.0 87.9 0.181 0.206 0.025 6 0 no 0.185 0 0
1 7 DG Q5' 23 no 100.0 0.0 0.000 0.186 0.186 4 0 no 0.464 0 0
1 8 DG Q2' 5 no 100.0 94.0 0.157 0.167 0.010 8 0 no 0.081 0 0
1 8 DG Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 DG Q2' 16 no 100.0 99.6 0.655 0.657 0.002 6 0 no 0.080 0 0
1 9 DG Q5' 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 DC Q2' 15 no 100.0 100.0 0.474 0.474 0.000 6 0 no 0.021 0 0
1 10 DC Q5' 22 no 20.0 37.5 0.005 0.014 0.008 4 0 no 0.123 0 0
1 11 DG Q2' 4 no 100.0 72.1 0.016 0.023 0.006 8 0 no 0.174 0 0
1 12 DG Q2' 3 no 100.0 78.4 0.064 0.082 0.018 8 0 no 0.164 0 0
1 12 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 DG Q2' 14 no 100.0 49.9 0.033 0.067 0.033 6 0 no 0.178 0 0
1 13 DG Q5' 31 no 100.0 98.6 0.143 0.145 0.002 2 0 no 0.062 0 0
1 14 DG Q2' 13 no 100.0 93.0 0.094 0.101 0.007 6 0 no 0.147 0 0
1 15 DC Q2' 12 no 100.0 98.7 0.221 0.224 0.003 6 0 no 0.085 0 0
1 15 DC Q5' 11 no 100.0 7.6 0.145 1.923 1.778 6 0 yes 1.399 10 10
1 16 DG Q2' 10 no 100.0 94.5 0.210 0.222 0.012 6 0 no 0.136 0 0
1 17 DG Q2' 9 no 70.0 16.3 0.001 0.007 0.006 6 0 no 0.093 0 0
1 18 DG Q2' 8 no 100.0 98.5 0.822 0.834 0.012 6 0 no 0.220 0 0
1 18 DG Q5' 35 no 100.0 26.6 0.420 1.578 1.158 1 0 yes 1.501 4 10
1 19 DG Q2' 2 no 100.0 94.1 0.595 0.632 0.037 8 0 no 0.180 0 0
1 19 DG Q5' 30 no 100.0 100.0 0.116 0.116 0.000 2 0 no 0.000 0 0
1 20 DT Q2' 26 no 100.0 96.4 0.225 0.233 0.008 3 0 no 0.106 0 0
1 20 DT Q5' 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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