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 |
|
|
519239 |
2le6   |
17697 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2le6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_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 0.109
_Stereo_assign_list.Total_e_high_states 73.788
_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' 16 no 100.0 99.9 1.700 1.702 0.002 15 0 no 0.065 0 0
1 1 DG Q2 54 no 100.0 99.8 1.574 1.577 0.003 1 0 no 0.088 0 0
1 3 DG Q2' 26 no 100.0 100.0 0.876 0.876 0.000 11 0 no 0.016 0 0
1 3 DG Q2 53 no 100.0 100.0 1.507 1.507 0.000 1 0 no 0.000 0 0
1 4 DT Q2' 30 no 100.0 100.0 0.369 0.369 0.000 10 0 no 0.006 0 0
1 5 DG Q2' 8 no 100.0 99.8 2.159 2.164 0.005 19 2 no 0.132 0 0
1 5 DG Q2 52 no 100.0 99.9 1.661 1.662 0.001 1 0 no 0.059 0 0
1 6 DG Q2' 10 no 100.0 100.0 2.510 2.511 0.000 18 2 no 0.017 0 0
1 6 DG Q2 51 no 100.0 99.9 1.617 1.619 0.002 1 0 no 0.075 0 0
1 7 DG Q2' 32 no 100.0 100.0 0.853 0.853 0.000 9 0 no 0.010 0 0
1 7 DG Q2 50 no 100.0 100.0 1.486 1.486 0.000 1 0 no 0.028 0 0
1 8 DT Q2' 20 no 100.0 99.8 0.589 0.590 0.001 12 0 no 0.106 0 0
1 9 DG Q2' 12 no 100.0 99.6 1.429 1.435 0.006 16 1 no 0.132 0 0
1 9 DG Q2 49 no 100.0 100.0 1.679 1.680 0.001 1 0 no 0.053 0 0
1 10 DG Q2' 14 no 100.0 100.0 2.170 2.170 0.000 16 2 no 0.044 0 0
1 10 DG Q2 48 no 100.0 100.0 1.796 1.797 0.001 1 0 no 0.062 0 0
1 11 DG Q2' 28 no 100.0 99.9 0.815 0.816 0.000 11 1 no 0.044 0 0
1 11 DG Q2 47 no 100.0 100.0 1.391 1.391 0.000 1 0 no 0.044 0 0
1 12 DT Q2' 25 no 100.0 100.0 0.442 0.442 0.000 11 0 no 0.047 0 0
1 13 DG Q2' 18 no 100.0 100.0 1.416 1.416 0.000 13 1 no 0.024 0 0
1 13 DG Q2 46 no 100.0 99.9 1.619 1.620 0.001 1 0 no 0.070 0 0
1 14 DG Q2' 7 no 100.0 99.6 1.427 1.433 0.006 19 2 no 0.130 0 0
1 14 DG Q2 45 no 100.0 99.9 1.766 1.767 0.001 1 0 no 0.061 0 0
1 15 DG Q2' 2 no 100.0 99.0 1.615 1.631 0.016 24 9 no 0.142 0 0
1 15 DG Q2 44 no 100.0 100.0 1.587 1.587 0.000 1 0 no 0.023 0 0
1 15 DG Q5' 22 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.066 0 0
1 16 DT Q5' 4 no 100.0 99.6 0.716 0.719 0.003 20 4 no 0.073 0 0
2 1 DG Q2' 15 no 100.0 99.9 1.639 1.640 0.002 15 0 no 0.082 0 0
2 1 DG Q2 43 no 100.0 99.7 1.577 1.581 0.004 1 0 no 0.087 0 0
2 3 DG Q2' 24 no 100.0 100.0 0.864 0.864 0.000 11 0 no 0.003 0 0
2 3 DG Q2 42 no 100.0 100.0 1.485 1.485 0.000 1 0 no 0.000 0 0
2 4 DT Q2' 29 no 100.0 100.0 0.443 0.443 0.000 10 0 no 0.000 0 0
2 5 DG Q2' 6 no 100.0 99.8 2.047 2.051 0.004 19 2 no 0.145 0 0
2 5 DG Q2 41 no 100.0 99.9 1.753 1.754 0.001 1 0 no 0.050 0 0
2 6 DG Q2' 9 no 100.0 100.0 2.608 2.608 0.000 18 2 no 0.027 0 0
2 6 DG Q2 40 no 100.0 99.9 1.668 1.670 0.002 1 0 no 0.056 0 0
2 7 DG Q2' 31 no 100.0 100.0 0.849 0.849 0.000 9 0 no 0.002 0 0
2 7 DG Q2 39 no 100.0 100.0 1.491 1.492 0.000 1 0 no 0.027 0 0
2 8 DT Q2' 19 no 100.0 99.8 0.601 0.602 0.001 12 0 no 0.094 0 0
2 9 DG Q2' 11 no 100.0 99.4 1.492 1.502 0.009 16 1 no 0.241 0 0
2 9 DG Q2 38 no 100.0 100.0 1.720 1.721 0.001 1 0 no 0.050 0 0
2 10 DG Q2' 13 no 100.0 100.0 2.107 2.108 0.001 16 2 no 0.053 0 0
2 10 DG Q2 37 no 100.0 100.0 1.789 1.790 0.001 1 0 no 0.049 0 0
2 11 DG Q2' 27 no 100.0 99.9 0.818 0.819 0.001 11 1 no 0.053 0 0
2 11 DG Q2 36 no 100.0 100.0 1.340 1.340 0.000 1 0 no 0.052 0 0
2 12 DT Q2' 23 no 100.0 100.0 0.532 0.532 0.000 11 0 no 0.035 0 0
2 13 DG Q2' 17 no 100.0 100.0 1.347 1.348 0.000 13 1 no 0.054 0 0
2 13 DG Q2 35 no 100.0 100.0 1.668 1.669 0.001 1 0 no 0.059 0 0
2 14 DG Q2' 5 no 100.0 99.6 1.334 1.339 0.005 19 2 no 0.125 0 0
2 14 DG Q2 34 no 100.0 99.9 1.750 1.752 0.002 1 0 no 0.078 0 0
2 15 DG Q2' 1 no 100.0 98.9 1.644 1.662 0.018 24 9 no 0.175 0 0
2 15 DG Q2 33 no 100.0 100.0 1.605 1.605 0.000 1 0 no 0.000 0 0
2 15 DG Q5' 21 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.063 0 0
2 16 DT Q5' 3 no 100.0 99.5 0.739 0.743 0.004 20 4 no 0.099 0 0
stop_
save_
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