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 |
|
|
564381 |
2m91   |
19279 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m91
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.857
_Stereo_assign_list.Total_e_high_states 75.814
_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' 14 no 100.0 99.1 0.454 0.458 0.004 17 1 no 0.082 0 0
1 1 DG Q2 59 no 100.0 100.0 2.610 2.610 0.000 1 0 no 0.016 0 0
1 1 DG Q5' 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 DG Q2' 5 no 100.0 98.8 1.495 1.513 0.018 20 1 no 0.160 0 0
1 2 DG Q2 58 no 100.0 100.0 0.629 0.630 0.000 1 0 no 0.036 0 0
1 3 DG Q2' 36 no 100.0 99.9 0.737 0.737 0.001 11 0 no 0.061 0 0
1 3 DG Q5' 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 4 DA Q2' 31 no 100.0 99.7 0.858 0.860 0.002 13 4 no 0.141 0 0
1 4 DA Q5' 8 no 100.0 99.5 1.127 1.133 0.005 20 4 no 0.141 0 0
1 5 DA Q2' 22 no 100.0 95.5 0.538 0.564 0.026 15 4 no 0.239 0 0
1 5 DA Q5' 39 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.239 0 0
1 6 DG Q2' 28 no 100.0 99.4 0.386 0.388 0.002 13 0 no 0.054 0 0
1 6 DG Q2 57 no 100.0 100.0 2.128 2.129 0.001 1 0 no 0.036 0 0
1 7 DG Q2' 33 no 90.0 55.0 0.001 0.002 0.001 12 0 no 0.055 0 0
1 7 DG Q2 56 no 100.0 100.0 0.516 0.516 0.000 1 0 no 0.019 0 0
1 8 DG Q2' 21 no 100.0 99.8 1.464 1.468 0.003 15 3 no 0.175 0 0
1 9 DC Q2' 1 no 100.0 79.7 2.057 2.580 0.523 28 6 yes 0.790 0 8
1 9 DC Q4 38 no 100.0 100.0 1.703 1.703 0.000 10 0 no 0.057 0 0
1 9 DC Q5' 9 no 100.0 0.0 0.000 0.027 0.027 20 6 no 0.341 0 0
1 10 DG Q2' 10 no 100.0 98.0 1.300 1.327 0.027 19 7 yes 0.612 0 8
1 10 DG Q2 55 no 100.0 100.0 2.119 2.119 0.000 1 0 no 0.023 0 0
1 10 DG Q5' 27 no 0.0 0.0 0.000 0.013 0.013 14 4 no 0.414 0 0
1 11 DC Q2' 3 no 100.0 99.7 2.915 2.924 0.009 23 4 no 0.099 0 0
1 11 DC Q4 16 no 100.0 99.7 2.238 2.245 0.007 16 4 no 0.111 0 0
1 12 DG Q2' 34 no 100.0 98.4 0.987 1.003 0.016 12 2 no 0.126 0 0
1 12 DG Q2 54 no 100.0 100.0 1.783 1.783 0.000 1 0 no 0.000 0 0
1 13 DA Q2' 25 no 100.0 99.5 1.447 1.455 0.008 14 1 no 0.103 0 0
1 13 DA Q6 53 no 100.0 100.0 1.787 1.787 0.000 1 0 no 0.009 0 0
1 14 DA Q2' 24 no 100.0 99.1 1.026 1.036 0.010 14 1 no 0.117 0 0
1 14 DA Q6 52 no 100.0 100.0 2.741 2.742 0.001 1 0 no 0.079 0 0
1 15 DG Q2' 30 no 100.0 99.9 0.448 0.449 0.000 13 1 no 0.042 0 0
1 16 DC Q2' 23 no 100.0 99.2 0.339 0.342 0.003 15 5 no 0.115 0 0
1 16 DC Q5' 7 no 100.0 98.1 0.784 0.799 0.015 20 4 no 0.161 0 0
1 17 DA Q2' 2 no 100.0 99.4 0.643 0.647 0.004 24 4 no 0.115 0 0
1 17 DA Q5' 12 no 100.0 0.0 0.000 0.008 0.008 18 4 no 0.115 0 0
1 18 DT Q2' 19 no 100.0 100.0 0.837 0.837 0.000 15 0 no 0.038 0 0
1 18 DT Q5' 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 19 DT Q2' 18 no 100.0 99.8 2.566 2.570 0.004 15 0 no 0.078 0 0
1 20 DC Q2' 17 no 100.0 100.0 1.124 1.124 0.000 15 0 no 0.041 0 0
1 20 DC Q4 6 no 100.0 98.9 2.332 2.357 0.025 20 4 no 0.154 0 0
1 21 DG Q2' 29 no 100.0 98.6 1.514 1.536 0.022 13 1 no 0.160 0 0
1 21 DG Q2 51 no 100.0 100.0 1.454 1.454 0.000 1 0 no 0.004 0 0
1 22 DC Q2' 13 no 100.0 100.0 3.705 3.705 0.000 17 1 no 0.025 0 0
1 22 DC Q4 37 no 100.0 100.0 1.601 1.601 0.000 10 0 no 0.018 0 0
1 23 DG Q2' 35 no 100.0 99.9 2.936 2.938 0.002 11 0 no 0.057 0 0
1 23 DG Q2 50 no 100.0 100.0 2.119 2.119 0.000 1 0 no 0.023 0 0
1 24 DA Q2' 43 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.148 0 0
1 24 DA Q6 49 no 100.0 100.0 1.442 1.442 0.000 1 0 no 0.018 0 0
1 25 DG Q2' 15 no 100.0 98.4 0.796 0.809 0.013 16 1 no 0.129 0 0
1 25 DG Q2 48 no 100.0 100.0 1.433 1.434 0.000 1 0 no 0.028 0 0
1 26 DG Q2' 11 no 100.0 99.9 2.545 2.548 0.004 18 3 no 0.077 0 0
1 26 DG Q2 47 no 100.0 100.0 1.848 1.848 0.000 1 0 no 0.000 0 0
1 27 DT Q2' 26 no 100.0 99.8 1.531 1.534 0.003 14 2 no 0.078 0 0
1 28 DA Q2' 32 no 100.0 99.3 1.926 1.939 0.013 12 0 no 0.117 0 0
1 28 DA Q6 46 no 100.0 100.0 1.686 1.687 0.000 1 0 no 0.046 0 0
1 29 DG Q2' 4 no 100.0 99.5 1.500 1.508 0.008 21 4 no 0.148 0 0
1 29 DG Q2 45 no 100.0 99.9 0.997 0.998 0.001 1 0 no 0.073 0 0
1 30 DG Q2' 20 no 100.0 63.1 0.002 0.004 0.001 15 2 no 0.061 0 0
1 30 DG Q2 44 no 100.0 100.0 1.803 1.804 0.000 1 0 no 0.047 0 0
stop_
save_
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