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 |
|
|
564430 |
2m93   |
19281 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m93
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 0.614
_Stereo_assign_list.Total_e_high_states 67.044
_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' 5 no 100.0 90.3 2.649 2.932 0.283 17 0 no 0.662 0 2
1 2 DT Q2' 12 no 100.0 98.9 1.563 1.581 0.018 15 0 no 0.194 0 0
1 2 DT Q5' 29 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.126 0 0
1 3 DG Q2' 13 no 100.0 99.3 0.904 0.910 0.006 15 1 no 0.131 0 0
1 3 DG Q2 54 no 100.0 100.0 1.677 1.677 0.000 1 0 no 0.019 0 0
1 4 DG Q2' 17 no 100.0 99.7 1.826 1.831 0.005 14 1 no 0.131 0 0
1 4 DG Q2 53 no 100.0 100.0 1.845 1.845 0.000 1 0 no 0.035 0 0
1 5 DG Q2' 36 no 100.0 100.0 0.195 0.195 0.000 8 0 no 0.000 0 0
1 5 DG Q2 52 no 100.0 100.0 2.190 2.190 0.000 1 0 no 0.006 0 0
1 6 DT Q2' 28 no 100.0 100.0 0.378 0.378 0.000 12 0 no 0.007 0 0
1 7 DG Q2' 11 no 100.0 100.0 1.263 1.264 0.001 15 0 no 0.062 0 0
1 7 DG Q2 51 no 100.0 99.9 1.668 1.669 0.001 1 0 no 0.070 0 0
1 8 DG Q2' 27 no 100.0 97.5 0.586 0.601 0.015 12 0 no 0.256 0 0
1 8 DG Q2 50 no 100.0 99.9 1.435 1.437 0.001 1 0 no 0.072 0 0
1 9 DG Q2 49 no 100.0 99.9 1.546 1.548 0.001 1 0 no 0.066 0 0
1 10 DC Q2' 4 no 100.0 98.2 0.708 0.721 0.013 17 0 no 0.221 0 0
1 10 DC Q5' 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 11 DG Q2 48 no 100.0 100.0 1.201 1.201 0.001 1 0 no 0.039 0 0
1 12 DC Q2' 10 no 100.0 90.5 0.852 0.942 0.090 15 0 no 0.460 0 0
1 12 DC Q4 3 no 100.0 99.7 1.994 2.000 0.006 18 6 no 0.093 0 0
1 13 DG Q2' 32 no 100.0 99.6 1.009 1.013 0.004 10 0 no 0.056 0 0
1 13 DG Q2 47 no 100.0 100.0 1.501 1.501 0.000 1 0 no 0.006 0 0
1 14 DA Q2' 26 no 100.0 100.0 1.289 1.289 0.000 12 0 no 0.000 0 0
1 14 DA Q6 46 no 100.0 100.0 1.550 1.551 0.001 1 0 no 0.032 0 0
1 15 DA Q2' 16 no 100.0 99.9 0.893 0.893 0.001 14 1 no 0.050 0 0
1 15 DA Q6 45 no 100.0 100.0 2.548 2.549 0.000 1 0 no 0.047 0 0
1 16 DG Q2' 18 no 100.0 98.9 0.761 0.769 0.008 14 2 no 0.154 0 0
1 17 DC Q2' 23 no 100.0 99.9 0.721 0.722 0.001 13 1 no 0.076 0 0
1 17 DC Q5' 6 no 100.0 0.0 0.000 0.007 0.007 16 0 no 0.136 0 0
1 18 DA Q2' 8 no 100.0 99.6 1.702 1.708 0.006 16 4 no 0.175 0 0
1 18 DA Q5' 19 no 100.0 0.0 0.000 0.019 0.019 14 4 no 0.242 0 0
1 19 DT Q2' 1 no 100.0 99.8 1.010 1.012 0.002 19 0 no 0.106 0 0
1 20 DT Q2' 15 no 100.0 99.8 2.152 2.156 0.003 14 0 no 0.090 0 0
1 21 DC Q2' 30 no 100.0 100.0 1.354 1.354 0.000 11 0 no 0.031 0 0
1 21 DC Q4 2 no 100.0 99.1 2.640 2.665 0.025 19 4 no 0.189 0 0
1 22 DG Q2' 22 no 100.0 98.2 1.465 1.491 0.027 13 1 no 0.193 0 0
1 22 DG Q2 44 no 100.0 100.0 1.326 1.326 0.000 1 0 no 0.000 0 0
1 23 DC Q2' 7 no 100.0 99.0 1.548 1.564 0.016 16 1 no 0.193 0 0
1 23 DC Q4 33 no 100.0 99.7 2.577 2.584 0.007 10 2 no 0.187 0 0
1 24 DG Q2' 25 no 100.0 98.7 0.380 0.385 0.005 12 0 no 0.105 0 0
1 25 DG Q2' 21 no 100.0 99.8 1.114 1.116 0.002 13 0 no 0.070 0 0
1 25 DG Q2 43 no 100.0 100.0 1.924 1.924 0.000 1 0 no 0.021 0 0
1 25 DG Q5' 31 no 0.0 0.0 0.000 0.009 0.009 10 0 no 0.236 0 0
1 26 DG Q2' 20 no 100.0 100.0 0.332 0.332 0.000 13 0 no 0.000 0 0
1 26 DG Q2 42 no 100.0 100.0 2.380 2.380 0.000 1 0 no 0.000 0 0
1 27 DG Q2' 35 no 100.0 100.0 0.167 0.167 0.000 8 0 no 0.016 0 0
1 27 DG Q2 41 no 100.0 100.0 1.694 1.694 0.001 1 0 no 0.048 0 0
1 28 DT Q2' 24 no 100.0 99.5 0.406 0.408 0.002 12 0 no 0.110 0 0
1 29 DG Q2' 9 no 100.0 99.9 0.625 0.626 0.001 15 0 no 0.054 0 0
1 29 DG Q2 40 no 100.0 100.0 2.248 2.248 0.000 1 0 no 0.009 0 0
1 30 DG Q2 39 no 100.0 100.0 1.543 1.544 0.000 1 0 no 0.029 0 0
1 31 DG Q2' 14 no 100.0 98.3 0.855 0.870 0.015 14 0 no 0.093 0 0
1 31 DG Q2 38 no 100.0 99.9 1.588 1.590 0.002 1 0 no 0.055 0 0
1 32 DT Q5' 34 no 100.0 99.5 0.645 0.648 0.003 8 0 no 0.065 0 0
stop_
save_
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