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 |
|
|
371669 |
1coc   |
4416 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1coc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 51.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.055
_Stereo_assign_list.Total_e_high_states 242.447
_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' 22 yes 100.0 100.0 6.158 6.158 0.000 5 0 no 0.009 0 0
1 1 DG Q2 64 yes 100.0 100.0 2.303 2.303 0.000 1 0 no 0.000 0 0
1 1 DG Q5' 48 no 100.0 99.8 0.143 0.143 0.000 2 0 no 0.016 0 0
1 2 DC Q2' 21 yes 100.0 100.0 5.845 5.845 0.000 5 0 no 0.008 0 0
1 2 DC Q4 63 yes 100.0 100.0 2.589 2.589 0.000 1 0 no 0.000 0 0
1 2 DC Q5' 44 no 100.0 100.0 3.597 3.598 0.001 4 0 no 0.023 0 0
1 3 DA Q2' 20 yes 100.0 100.0 5.149 5.149 0.000 5 0 no 0.009 0 0
1 3 DA Q5' 43 no 100.0 100.0 3.782 3.782 0.000 4 0 no 0.011 0 0
1 3 DA Q6 62 no 100.0 100.0 2.528 2.528 0.000 1 0 no 0.001 0 0
1 4 DC Q2' 19 yes 100.0 100.0 3.769 3.770 0.001 5 0 no 0.024 0 0
1 4 DC Q4 61 yes 100.0 100.0 3.004 3.004 0.000 1 0 no 0.018 0 0
1 4 DC Q5' 42 no 100.0 100.0 3.909 3.910 0.001 4 0 no 0.030 0 0
1 5 DG Q2' 18 yes 100.0 100.0 5.599 5.599 0.000 5 0 no 0.002 0 0
1 5 DG Q2 60 yes 100.0 100.0 2.504 2.504 0.000 1 0 no 0.000 0 0
1 5 DG Q5' 41 no 100.0 100.0 3.615 3.615 0.000 4 0 no 0.010 0 0
1 6 DA Q2' 17 yes 100.0 100.0 6.005 6.005 0.000 5 0 no 0.005 0 0
1 6 DA Q5' 40 no 100.0 100.0 3.860 3.861 0.001 4 0 no 0.028 0 0
1 6 DA Q6 59 no 100.0 100.0 2.086 2.086 0.000 1 0 no 0.000 0 0
1 7 DA Q2' 16 yes 100.0 100.0 5.100 5.100 0.000 5 0 no 0.011 0 0
1 7 DA Q5' 39 no 100.0 100.0 4.017 4.018 0.001 4 0 no 0.026 0 0
1 7 DA Q6 58 no 100.0 100.0 1.310 1.310 0.000 1 0 no 0.000 0 0
1 8 DT Q2' 15 yes 100.0 100.0 5.296 5.296 0.001 5 0 no 0.018 0 0
1 8 DT Q5' 38 no 100.0 100.0 3.866 3.867 0.001 4 0 no 0.030 0 0
1 9 DT Q2' 14 yes 100.0 100.0 7.675 7.676 0.001 5 0 no 0.021 0 0
1 9 DT Q5' 37 no 100.0 100.0 3.878 3.879 0.001 4 0 no 0.032 0 0
1 10 DA Q2' 13 yes 100.0 100.0 4.914 4.914 0.000 5 0 no 0.009 0 0
1 10 DA Q5' 36 no 100.0 100.0 3.813 3.814 0.000 4 0 no 0.006 0 0
1 10 DA Q6 57 no 100.0 100.0 1.428 1.428 0.000 1 0 no 0.000 0 0
1 11 DA Q2' 12 yes 100.0 100.0 4.039 4.039 0.000 5 0 no 0.017 0 0
1 11 DA Q5' 35 no 100.0 100.0 3.801 3.801 0.000 4 0 no 0.004 0 0
1 11 DA Q6 56 no 100.0 18.9 0.008 0.044 0.036 1 0 no 0.189 0 0
1 12 DG Q2' 46 yes 100.0 100.0 1.229 1.229 0.000 3 0 no 0.010 0 0
1 12 DG Q5' 34 no 100.0 100.0 3.675 3.675 0.000 4 0 no 0.007 0 0
2 1 DC Q2' 11 yes 100.0 100.0 5.293 5.293 0.001 5 0 no 0.017 0 0
2 1 DC Q4 55 yes 100.0 100.0 2.394 2.394 0.000 1 0 no 0.000 0 0
2 1 DC Q5' 47 no 100.0 99.6 0.206 0.207 0.001 2 0 no 0.027 0 0
2 2 DT Q2' 10 yes 100.0 100.0 6.879 6.879 0.001 5 0 no 0.024 0 0
2 2 DT Q5' 33 no 100.0 100.0 3.952 3.953 0.001 4 0 no 0.030 0 0
2 3 DT Q2' 9 yes 100.0 100.0 6.594 6.595 0.000 5 0 no 0.012 0 0
2 3 DT Q5' 32 no 100.0 100.0 4.151 4.152 0.001 4 0 no 0.026 0 0
2 4 DA Q2' 8 yes 100.0 100.0 5.696 5.696 0.000 5 0 no 0.006 0 0
2 4 DA Q5' 31 no 100.0 100.0 3.949 3.949 0.000 4 0 no 0.017 0 0
2 4 DA Q6 54 no 100.0 100.0 1.606 1.607 0.000 1 0 no 0.015 0 0
2 5 DA Q2' 7 yes 100.0 100.0 5.653 5.653 0.000 5 0 no 0.012 0 0
2 5 DA Q5' 30 no 100.0 100.0 4.161 4.161 0.000 4 0 no 0.018 0 0
2 5 DA Q6 53 no 100.0 100.0 1.351 1.351 0.000 1 0 no 0.001 0 0
2 6 DT Q2' 6 yes 100.0 100.0 5.113 5.114 0.000 5 0 no 0.018 0 0
2 6 DT Q5' 29 no 100.0 100.0 3.771 3.772 0.001 4 0 no 0.029 0 0
2 7 DT Q2' 5 yes 100.0 100.0 5.993 5.994 0.000 5 0 no 0.010 0 0
2 7 DT Q5' 28 no 100.0 100.0 3.845 3.846 0.001 4 0 no 0.028 0 0
2 8 DC Q2' 4 yes 100.0 100.0 4.916 4.916 0.000 5 0 no 0.004 0 0
2 8 DC Q4 52 yes 100.0 100.0 2.178 2.178 0.000 1 0 no 0.000 0 0
2 8 DC Q5' 27 no 100.0 100.0 3.908 3.909 0.001 4 0 no 0.028 0 0
2 9 DG Q2' 3 yes 100.0 100.0 5.392 5.392 0.000 5 0 no 0.006 0 0
2 9 DG Q2 51 yes 100.0 100.0 2.515 2.515 0.000 1 0 no 0.000 0 0
2 9 DG Q5' 26 no 100.0 100.0 3.862 3.863 0.000 4 0 no 0.016 0 0
2 10 DT Q2' 2 yes 100.0 100.0 5.542 5.542 0.000 5 0 no 0.016 0 0
2 10 DT Q5' 25 no 100.0 100.0 3.584 3.585 0.001 4 0 no 0.030 0 0
2 11 DG Q2' 1 yes 100.0 100.0 4.659 4.659 0.000 5 0 no 0.009 0 0
2 11 DG Q2 50 yes 100.0 100.0 3.070 3.070 0.000 1 0 no 0.000 0 0
2 11 DG Q5' 24 no 100.0 100.0 3.806 3.806 0.000 4 0 no 0.012 0 0
2 12 DC Q2' 45 yes 100.0 100.0 2.299 2.299 0.000 3 0 no 0.012 0 0
2 12 DC Q4 49 yes 100.0 100.0 1.857 1.857 0.000 1 0 no 0.006 0 0
2 12 DC Q5' 23 no 100.0 100.0 3.700 3.700 0.000 4 0 no 0.018 0 0
stop_
save_
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