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 |
|
|
580583 |
2mdj   |
19488 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 38.9
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 29.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 52.798
_Stereo_assign_list.Total_e_high_states 161.387
_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 2 SER QB 36 no 53.3 17.1 0.567 3.311 2.744 3 1 yes 3.424 13 15
1 3 ASP QB 15 no 66.7 73.7 0.530 0.718 0.189 7 2 no 0.414 0 0
1 4 LEU QB 25 no 93.3 77.6 1.114 1.435 0.321 5 0 yes 1.920 1 1
1 7 PRO QB 44 yes 86.7 92.3 0.412 0.447 0.034 2 0 no 0.652 0 1
1 7 PRO QG 54 yes 86.7 87.3 0.360 0.413 0.052 1 0 no 0.873 0 1
1 8 SER QB 43 no 60.0 69.5 0.532 0.766 0.234 2 0 no 0.603 0 4
1 15 ILE QG 34 no 66.7 4.0 0.014 0.359 0.344 3 0 yes 0.695 0 12
1 16 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LEU QB 4 no 66.7 12.1 0.763 6.324 5.560 12 6 yes 1.701 8 20
1 17 LEU QD 28 no 13.3 12.6 0.002 0.016 0.014 5 4 no 0.328 0 0
1 19 PRO QB 33 yes 100.0 99.2 0.659 0.664 0.005 3 0 no 0.120 0 0
1 19 PRO QD 31 yes 100.0 92.8 3.942 4.247 0.305 4 2 no 0.000 0 0
1 19 PRO QG 52 yes 100.0 100.0 1.209 1.209 0.000 1 0 no 0.000 0 0
1 20 ASN QB 2 yes 80.0 75.3 0.824 1.095 0.271 14 7 yes 1.214 1 5
1 20 ASN QD 7 no 93.3 65.3 7.219 11.058 3.840 10 5 yes 1.535 3 3
1 21 TRP QB 10 no 53.3 34.4 0.846 2.460 1.614 8 1 yes 1.971 9 17
1 22 LYS QB 14 no 93.3 83.5 0.001 0.001 0.000 7 2 no 0.061 0 0
1 22 LYS QD 42 no 53.3 32.0 0.232 0.725 0.493 2 0 yes 1.236 8 8
1 22 LYS QG 23 yes 100.0 97.6 4.166 4.267 0.101 6 3 no 0.228 0 0
1 25 ARG QB 5 no 46.7 8.2 0.298 3.646 3.348 10 3 yes 1.618 16 22
1 25 ARG QD 13 yes 80.0 56.6 1.724 3.048 1.324 7 2 yes 1.313 5 13
1 25 ARG QG 32 no 73.3 26.3 1.235 4.703 3.468 3 0 yes 3.306 8 9
1 26 ASP QB 26 yes 86.7 84.4 0.659 0.781 0.122 5 1 no 0.432 0 0
1 27 PRO QB 22 no 73.3 57.1 0.084 0.147 0.063 6 2 no 0.334 0 0
1 27 PRO QD 27 yes 80.0 73.9 0.504 0.682 0.178 5 2 no 0.478 0 0
1 28 GLU QB 19 yes 93.3 73.0 0.815 1.116 0.301 6 0 yes 1.176 1 2
1 29 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 TYR QB 41 no 100.0 100.0 0.739 0.739 0.000 2 0 no 0.000 0 0
1 32 TYR QE 21 yes 100.0 100.0 47.442 47.454 0.012 6 2 no 0.214 0 0
1 33 TYR QB 12 no 86.7 83.8 1.114 1.330 0.215 7 0 yes 1.359 2 2
1 34 TYR QB 1 no 93.3 2.2 0.464 21.051 20.587 14 2 no 0.843 0 2
1 35 HIS QB 30 yes 100.0 98.7 4.170 4.224 0.054 4 2 no 0.357 0 0
1 36 VAL QG 16 no 100.0 96.7 13.099 13.542 0.442 7 3 no 0.886 0 1
1 37 ILE QG 24 yes 100.0 54.4 0.407 0.749 0.341 5 0 no 0.720 0 6
1 39 ARG QB 46 no 40.0 100.0 0.002 0.002 0.000 2 1 no 0.000 0 0
1 39 ARG QD 35 no 66.7 12.8 0.037 0.291 0.254 3 1 no 0.944 0 7
1 40 GLN QB 37 no 93.3 84.1 0.024 0.028 0.005 3 2 no 0.167 0 0
1 40 GLN QE 9 yes 80.0 32.2 0.635 1.972 1.337 9 8 no 0.434 0 0
1 40 GLN QG 6 yes 93.3 77.0 0.307 0.399 0.092 10 4 no 0.434 0 0
1 42 GLN QB 45 no 66.7 76.6 0.220 0.287 0.067 2 1 no 0.713 0 1
1 42 GLN QE 20 yes 93.3 95.1 3.081 3.241 0.160 6 1 no 0.720 0 2
1 43 TRP QB 18 no 93.3 85.4 0.190 0.222 0.032 6 0 no 0.622 0 1
1 44 ASP QB 29 no 6.7 54.4 0.001 0.003 0.001 4 0 no 0.132 0 0
1 46 PRO QB 11 no 26.7 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 PRO QD 17 yes 100.0 100.0 0.423 0.423 0.000 7 7 no 0.007 0 0
1 46 PRO QG 8 no 93.3 70.1 2.127 3.036 0.909 9 7 no 0.171 0 0
1 48 TRP QB 3 yes 80.0 72.2 3.120 4.322 1.202 12 2 yes 1.984 6 10
1 49 GLU QB 40 no 53.3 16.1 0.372 2.305 1.933 2 0 yes 1.531 14 14
1 49 GLU QG 39 yes 86.7 78.1 0.738 0.946 0.207 2 0 yes 1.147 2 2
1 51 PRO QB 49 no 80.0 100.0 0.134 0.134 0.000 1 0 no 0.000 0 0
1 51 PRO QD 48 yes 100.0 98.1 1.028 1.048 0.020 1 0 no 0.290 0 0
1 52 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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