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 |
|
|
472590 |
1a8w   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a8w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 15.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 45.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 2510.867
_Stereo_assign_list.Total_e_high_states 2576.750
_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' 6 no 100.0 98.9 1.312 1.327 0.015 14 4 no 0.113 0 0
1 1 DG Q2 40 no 100.0 100.0 2.547 2.547 0.000 1 0 no 0.008 0 0
1 2 DG Q2' 16 no 100.0 63.5 0.617 0.971 0.354 10 0 yes 0.825 0 5
1 2 DG Q2 28 no 50.0 3.6 0.070 1.932 1.862 8 4 yes 2.354 4 7
1 3 DG Q2' 24 yes 100.0 79.8 1.666 2.087 0.422 8 0 no 0.811 0 5
1 3 DG Q2 30 no 100.0 99.9 1.549 1.551 0.002 4 0 no 0.077 0 0
1 4 DC Q2' 20 no 100.0 39.6 0.231 0.583 0.352 9 0 no 0.498 0 0
1 4 DC Q4 34 no 100.0 100.0 2.469 2.469 0.000 3 0 no 0.012 0 0
1 5 DT Q2' 19 no 100.0 95.5 2.235 2.340 0.105 9 0 no 0.521 0 1
1 6 DT Q2' 8 no 100.0 81.8 3.238 3.957 0.720 13 0 yes 1.044 1 8
1 7 DT Q2' 23 no 100.0 83.6 3.459 4.136 0.677 8 0 yes 1.252 2 6
1 7 DT Q5' 39 no 87.5 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0
1 8 DT Q2' 2 no 100.0 0.3 1.650 493.907 492.257 17 4 yes 11.452 48 48
1 9 DG Q2' 5 no 100.0 93.2 0.793 0.851 0.058 14 4 no 0.346 0 0
1 9 DG Q2 38 no 100.0 100.0 2.198 2.199 0.001 1 0 no 0.036 0 0
1 10 DG Q2' 15 no 100.0 63.3 0.948 1.497 0.549 10 0 yes 0.924 0 7
1 10 DG Q2 27 yes 87.5 27.5 0.716 2.610 1.893 8 4 yes 1.359 9 13
1 11 DG Q2' 14 yes 100.0 72.4 3.020 4.171 1.151 10 0 yes 0.967 0 16
1 11 DG Q2 33 no 100.0 100.0 2.195 2.195 0.000 3 0 no 0.009 0 0
1 12 DC Q4 10 no 100.0 0.2 1.830 757.676 755.845 12 4 yes 10.090 80 80
2 1 DG Q2' 4 no 100.0 98.9 1.306 1.321 0.014 14 4 no 0.107 0 0
2 1 DG Q2 37 no 100.0 100.0 2.545 2.545 0.000 1 0 no 0.007 0 0
2 2 DG Q2' 13 no 100.0 63.4 0.619 0.976 0.357 10 0 yes 0.833 0 5
2 2 DG Q2 26 no 50.0 3.2 0.062 1.931 1.868 8 4 yes 2.357 4 7
2 3 DG Q2' 22 yes 100.0 80.8 1.604 1.984 0.380 8 0 no 0.721 0 5
2 3 DG Q2 29 no 100.0 99.9 1.549 1.550 0.001 4 0 no 0.073 0 0
2 4 DC Q2' 18 no 100.0 41.6 0.248 0.596 0.348 9 0 no 0.497 0 0
2 4 DC Q4 32 no 100.0 100.0 2.467 2.467 0.000 3 0 no 0.013 0 0
2 5 DT Q2' 17 no 100.0 95.4 2.260 2.368 0.108 9 0 no 0.529 0 1
2 6 DT Q2' 7 no 100.0 81.9 3.269 3.990 0.721 13 0 yes 1.043 1 8
2 7 DT Q2' 21 no 100.0 82.8 3.404 4.110 0.706 8 0 yes 1.275 2 6
2 7 DT Q5' 36 no 87.5 100.0 0.072 0.072 0.000 1 0 no 0.000 0 0
2 8 DT Q2' 1 no 100.0 0.3 1.657 492.940 491.283 17 4 yes 11.353 48 48
2 9 DG Q2' 3 no 100.0 93.5 0.783 0.837 0.054 14 4 no 0.337 0 0
2 9 DG Q2 35 no 100.0 100.0 2.198 2.198 0.001 1 0 no 0.037 0 0
2 10 DG Q2' 12 no 100.0 65.6 0.905 1.380 0.475 10 0 yes 0.865 0 7
2 10 DG Q2 25 yes 87.5 25.1 0.608 2.426 1.818 8 4 yes 1.281 9 11
2 11 DG Q2' 11 yes 100.0 67.5 3.291 4.877 1.586 10 0 yes 1.116 4 16
2 11 DG Q2 31 no 100.0 100.0 2.196 2.196 0.000 3 0 no 0.008 0 0
2 12 DC Q4 9 no 100.0 0.3 2.027 756.910 754.883 12 4 yes 10.030 80 80
stop_
save_
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