NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481361 |
1bwg   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bwg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 88.6
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 31.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 237.901
_Stereo_assign_list.Total_e_high_states 362.337
_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' 30 yes 100.0 100.0 2.457 2.458 0.001 5 0 no 0.036 0 0
1 2 DA Q2' 14 yes 100.0 100.0 3.890 3.891 0.001 8 0 no 0.037 0 0
1 3 DC Q2' 3 yes 100.0 99.3 2.535 2.553 0.019 11 0 no 0.143 0 0
1 3 DC Q4 40 yes 100.0 100.0 1.353 1.353 0.000 2 0 no 0.002 0 0
1 4 DT Q2' 10 yes 100.0 99.9 3.090 3.094 0.004 9 0 no 0.072 0 0
1 5 DG Q2' 9 yes 100.0 100.0 4.319 4.321 0.002 9 0 no 0.056 0 0
1 6 DA Q2' 21 yes 100.0 99.9 1.682 1.683 0.001 6 0 no 0.052 0 0
1 6 DA Q6 22 yes 100.0 14.7 7.406 50.480 43.074 6 4 yes 3.575 20 30
1 7 DG Q2' 5 yes 100.0 6.8 2.484 36.642 34.158 10 0 yes 4.842 20 20
1 8 DA Q2' 19 yes 100.0 99.5 1.992 2.002 0.010 7 0 no 0.132 0 0
1 8 DA Q6 15 no 100.0 14.1 1.981 14.070 12.090 8 4 yes 3.002 20 20
1 9 DG Q2' 29 yes 100.0 100.0 2.195 2.195 0.000 5 0 no 0.020 0 0
1 10 DA Q2' 36 yes 100.0 99.9 3.102 3.104 0.002 4 0 no 0.055 0 0
1 10 DA Q6 44 no 100.0 100.0 0.307 0.307 0.000 1 0 no 0.000 0 0
1 11 DC Q2' 35 yes 100.0 99.8 3.921 3.928 0.007 4 0 no 0.073 0 0
1 11 DC Q4 43 yes 100.0 100.0 1.637 1.637 0.000 1 0 no 0.000 0 0
1 12 DG Q2' 13 yes 100.0 80.8 3.139 3.886 0.747 8 0 yes 0.821 0 10
1 13 DT Q2' 28 yes 100.0 99.7 3.223 3.232 0.010 5 0 no 0.073 0 0
1 14 DA Q2' 37 yes 100.0 100.0 0.733 0.733 0.000 3 0 no 0.000 0 0
2 1 DT Q2' 27 yes 100.0 99.8 2.830 2.837 0.007 5 0 no 0.077 0 0
2 2 DA Q2' 12 yes 100.0 99.9 3.275 3.278 0.004 8 0 no 0.051 0 0
2 3 DC Q2' 18 yes 100.0 99.5 4.317 4.341 0.024 7 0 no 0.120 0 0
2 3 DC Q4 42 no 100.0 99.9 0.007 0.007 0.000 1 0 no 0.092 0 0
2 4 DG Q2' 17 yes 100.0 63.2 3.421 5.417 1.996 7 0 yes 1.052 13 20
2 5 DT Q2' 34 yes 100.0 99.9 2.263 2.265 0.002 4 0 no 0.071 0 0
2 6 DC Q2' 33 yes 100.0 99.8 2.792 2.799 0.007 4 0 no 0.244 0 0
2 6 DC Q4 32 yes 100.0 26.2 1.447 5.517 4.070 5 4 yes 1.863 20 40
2 7 DT Q2' 8 yes 100.0 99.7 3.049 3.057 0.008 9 0 no 0.106 0 0
2 8 DC Q2' 7 yes 100.0 76.3 2.516 3.295 0.780 9 0 yes 0.837 0 16
2 8 DC Q4 31 yes 100.0 44.4 5.782 13.025 7.243 5 3 yes 2.235 10 22
2 9 DT Q2' 6 yes 100.0 99.6 3.785 3.800 0.016 9 0 no 0.124 0 0
2 10 DC Q2' 2 yes 100.0 99.8 2.991 2.998 0.007 11 0 no 0.105 0 0
2 10 DC Q4 20 yes 100.0 25.1 7.062 28.086 21.024 7 2 yes 2.338 20 20
2 11 DA Q2' 16 yes 100.0 99.8 3.189 3.197 0.008 7 0 no 0.091 0 0
2 11 DA Q6 39 no 100.0 100.0 0.638 0.638 0.000 2 0 no 0.000 0 0
2 12 DG Q2' 26 yes 100.0 72.0 3.041 4.221 1.180 5 0 yes 0.817 0 20
2 13 DT Q2' 25 yes 100.0 99.9 1.716 1.717 0.001 5 0 no 0.027 0 0
2 14 DC Q2' 41 yes 100.0 100.0 1.384 1.384 0.000 1 0 no 0.000 0 0
3 3 DC Q2' 24 yes 100.0 81.0 4.582 5.659 1.077 5 0 yes 0.934 0 10
3 3 DC Q4 11 no 100.0 0.0 0.000 43.712 43.712 9 6 yes 3.777 40 40
3 4 DT Q2' 23 yes 100.0 99.7 2.446 2.455 0.008 5 0 no 0.138 0 0
3 5 DC Q2' 4 yes 100.0 84.2 2.368 2.813 0.444 10 0 yes 0.619 0 10
3 5 DC Q4 1 yes 100.0 9.0 6.557 72.708 66.152 15 11 yes 4.944 50 54
3 6 DT Q2' 38 yes 100.0 99.6 1.535 1.541 0.006 2 0 no 0.179 0 0
stop_
save_
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