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 |
|
|
564386 |
2m92   |
19280 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m92
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 1
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.676
_Stereo_assign_list.Total_e_high_states 82.948
_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 DA Q2' 15 no 100.0 99.3 1.250 1.259 0.008 11 0 no 0.108 0 0
1 1 DA Q6 59 no 100.0 100.0 2.874 2.874 0.000 1 0 no 0.022 0 0
1 2 DG Q2' 14 no 100.0 100.0 1.041 1.041 0.000 11 0 no 0.020 0 0
1 2 DG Q2 58 no 100.0 100.0 1.572 1.572 0.000 1 0 no 0.016 0 0
1 3 DG Q2' 34 no 100.0 100.0 0.175 0.175 0.000 8 0 no 0.021 0 0
1 3 DG Q2 57 no 100.0 100.0 1.706 1.706 0.000 1 0 no 0.023 0 0
1 4 DG Q2' 38 no 100.0 95.7 0.402 0.420 0.018 6 0 no 0.296 0 0
1 4 DG Q2 56 no 100.0 100.0 1.807 1.807 0.000 1 0 no 0.037 0 0
1 5 DT Q2' 33 no 100.0 100.0 0.919 0.919 0.000 8 0 no 0.000 0 0
1 6 DG Q2' 7 no 100.0 99.1 0.677 0.683 0.006 12 0 no 0.152 0 0
1 6 DG Q2 55 no 100.0 100.0 1.836 1.836 0.000 1 0 no 0.019 0 0
1 7 DG Q2' 22 no 100.0 99.9 1.769 1.770 0.001 10 0 no 0.063 0 0
1 7 DG Q2 54 no 100.0 100.0 1.559 1.560 0.000 1 0 no 0.034 0 0
1 8 DG Q2' 36 no 100.0 98.0 1.142 1.165 0.023 7 0 no 0.288 0 0
1 8 DG Q2 53 no 100.0 100.0 1.931 1.931 0.000 1 0 no 0.010 0 0
1 9 DT Q2' 25 no 100.0 99.9 2.188 2.190 0.003 9 0 no 0.119 0 0
1 10 DG Q2' 21 no 100.0 99.8 0.628 0.628 0.001 10 0 no 0.064 0 0
1 10 DG Q2 52 no 100.0 100.0 1.939 1.939 0.000 1 0 no 0.022 0 0
1 11 DC Q2' 10 no 100.0 98.7 1.019 1.033 0.014 12 1 no 0.195 0 0
1 12 DT Q2' 2 no 100.0 99.8 1.847 1.852 0.004 14 1 no 0.093 0 0
1 13 DG Q2' 20 no 100.0 99.6 0.925 0.929 0.004 10 0 no 0.073 0 0
1 13 DG Q2 51 no 100.0 100.0 1.764 1.764 0.000 1 0 no 0.034 0 0
1 14 DG Q2' 19 no 100.0 98.8 0.359 0.363 0.004 10 0 no 0.074 0 0
1 14 DG Q2 50 no 100.0 100.0 1.690 1.690 0.000 1 0 no 0.047 0 0
1 15 DG Q2' 32 no 100.0 99.5 0.566 0.569 0.003 8 0 no 0.141 0 0
1 15 DG Q2 49 no 100.0 100.0 1.188 1.188 0.000 1 0 no 0.032 0 0
1 16 DG Q2' 24 no 100.0 96.3 0.162 0.168 0.006 9 0 no 0.222 0 0
1 17 DC Q2' 17 no 100.0 100.0 1.114 1.115 0.001 11 1 no 0.067 0 0
1 17 DC Q4 39 no 100.0 100.0 1.852 1.852 0.000 5 0 no 0.035 0 0
1 17 DC Q5' 31 no 100.0 0.0 0.000 0.027 0.027 8 0 no 0.352 0 0
1 18 DG Q2' 11 no 100.0 98.7 2.234 2.263 0.029 12 2 no 0.163 0 0
1 18 DG Q2 48 no 100.0 100.0 1.966 1.966 0.000 1 0 no 0.000 0 0
1 19 DC Q2' 9 no 100.0 96.9 1.068 1.102 0.034 12 1 no 0.251 0 0
1 19 DC Q4 12 no 100.0 99.6 3.056 3.068 0.012 12 3 no 0.144 0 0
1 20 DG Q2' 30 no 100.0 99.8 0.921 0.923 0.002 8 0 no 0.078 0 0
1 20 DG Q2 47 no 100.0 100.0 1.475 1.476 0.000 1 0 no 0.024 0 0
1 21 DA Q2' 29 no 100.0 99.6 1.311 1.317 0.005 8 0 no 0.070 0 0
1 21 DA Q6 46 no 100.0 100.0 1.543 1.543 0.000 1 0 no 0.034 0 0
1 22 DA Q2' 28 no 100.0 99.8 1.211 1.214 0.002 8 0 no 0.057 0 0
1 22 DA Q6 45 no 100.0 100.0 2.461 2.461 0.000 1 0 no 0.038 0 0
1 23 DG Q2' 18 no 100.0 99.9 1.133 1.134 0.001 10 0 no 0.053 0 0
1 24 DC Q2' 23 no 100.0 100.0 0.551 0.551 0.000 9 0 no 0.000 0 0
1 25 DA Q2' 6 no 100.0 97.5 0.639 0.655 0.016 12 0 no 0.208 0 0
1 25 DA Q5' 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 DT Q2' 5 no 100.0 99.9 1.677 1.678 0.001 12 0 no 0.063 0 0
1 27 DT Q2' 4 no 100.0 100.0 1.500 1.500 0.000 12 0 no 0.018 0 0
1 28 DC Q2' 13 no 100.0 99.7 2.231 2.238 0.007 11 0 no 0.124 0 0
1 28 DC Q4 1 no 100.0 99.3 2.169 2.183 0.015 16 3 no 0.144 0 0
1 29 DG Q2' 16 no 100.0 98.2 1.470 1.497 0.027 11 1 no 0.183 0 0
1 29 DG Q2 44 no 100.0 100.0 2.026 2.026 0.000 1 0 no 0.000 0 0
1 30 DC Q2' 8 no 100.0 100.0 0.913 0.913 0.000 12 1 no 0.031 0 0
1 30 DC Q4 27 no 100.0 100.0 1.915 1.916 0.001 8 0 no 0.068 0 0
1 31 DG Q2' 26 no 100.0 100.0 1.160 1.161 0.001 8 0 no 0.037 0 0
1 31 DG Q2 43 no 100.0 100.0 2.340 2.341 0.000 1 0 no 0.026 0 0
1 32 DA Q2' 3 no 100.0 80.9 1.681 2.078 0.397 13 0 yes 0.970 0 6
1 32 DA Q6 42 no 100.0 100.0 1.888 1.888 0.000 1 0 no 0.022 0 0
1 33 DG Q2 41 no 100.0 100.0 1.770 1.770 0.000 1 0 no 0.023 0 0
1 34 DG Q2' 35 no 90.0 100.0 0.278 0.278 0.000 7 0 no 0.021 0 0
1 34 DG Q2 40 no 100.0 100.0 1.787 1.787 0.000 1 0 no 0.030 0 0
stop_
save_
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