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 |
|
|
618718 |
5t56   |
30165 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t56
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 38.5
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 84.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12993.057
_Stereo_assign_list.Total_e_high_states 13644.375
_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 GLY QA 25 yes 85.0 17.0 87.019 512.855 425.836 10 8 yes 10.714 80 80
1 2 GLY QA 14 no 75.0 89.1 0.183 0.206 0.022 18 4 no 0.249 0 0
1 4 GLY QA 4 yes 90.0 0.4 4.677 1135.474 1130.797 42 18 yes 8.520 372 402
1 5 HIS QB 15 no 100.0 70.8 2.589 3.655 1.066 18 6 no 0.507 0 2
1 6 VAL QG 3 no 70.0 0.1 2.146 1552.325 1550.179 48 14 yes 12.946 326 382
1 7 PRO QB 8 no 100.0 13.4 2.297 17.201 14.904 26 10 yes 3.725 58 74
1 7 PRO QD 7 no 80.0 1.0 5.320 508.046 502.726 28 14 yes 13.689 80 82
1 8 GLU QB 21 yes 90.0 0.3 2.991 1077.297 1074.306 16 8 yes 13.539 160 160
1 8 GLU QG 10 no 60.0 0.0 0.390 2679.228 2678.838 24 8 yes 15.245 320 320
1 9 TYR QB 23 no 30.0 50.9 0.001 0.003 0.001 14 0 no 0.069 0 0
1 10 PHE QB 9 no 95.0 78.8 2.690 3.412 0.722 24 0 yes 1.581 4 8
1 12 ARG QB 11 no 80.0 76.1 2.995 3.935 0.940 22 0 yes 1.210 6 20
2 2 GLY QA 5 yes 85.0 1.7 4.908 281.047 276.139 34 16 yes 4.513 328 332
2 6 SER QB 26 no 100.0 0.9 6.639 722.099 715.460 8 0 yes 13.084 160 160
2 7 PHE QB 22 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.060 0 0
2 8 TYR QB 18 no 95.0 89.4 0.999 1.117 0.118 16 0 yes 1.010 2 2
3 4 GLY QA 17 yes 100.0 33.0 43.912 133.043 89.131 16 0 yes 7.467 80 80
3 8 GLU QB 12 yes 95.0 18.9 200.132 1058.271 858.140 22 4 yes 12.002 198 244
3 9 TYR QB 1 yes 95.0 1.9 41.735 2215.732 2173.997 58 20 yes 13.789 642 678
4 1 CYS QB 24 no 45.0 29.5 0.605 2.051 1.447 14 6 yes 0.932 0 30
4 2 GLY QA 19 yes 95.0 10.8 30.673 284.485 253.811 16 4 yes 9.924 82 88
4 4 PRO QB 20 yes 100.0 15.1 33.086 219.278 186.192 16 6 yes 11.115 40 40
4 4 PRO QD 6 no 100.0 22.3 150.457 673.669 523.212 30 6 yes 11.692 120 160
4 5 ILE QG 13 no 55.0 3.6 4.710 131.571 126.861 18 4 yes 6.684 146 162
4 6 SER QB 16 no 70.0 7.6 5.889 77.493 71.604 16 0 yes 5.284 80 96
4 7 PHE QB 2 yes 100.0 4.1 14.276 350.883 336.607 50 16 yes 6.105 436 472
stop_
save_
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