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 |
|
|
547813 |
2lum   |
18531 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lum
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 12.8
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 60
_Stereo_assign_list.Total_e_low_states 15445.686
_Stereo_assign_list.Total_e_high_states 17549.748
_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 GLN QB 18 no 78.3 3.5 15.317 434.814 419.497 66 0 yes 7.262 1495 1589
1 3 TYR QB 17 no 60.0 0.4 1.801 438.866 437.065 66 0 yes 6.797 1718 1731
1 4 LYS QB 11 no 100.0 6.3 24.280 387.867 363.587 78 6 yes 6.398 1723 1960
1 4 LYS QG 29 no 66.7 9.1 18.780 206.319 187.539 42 6 yes 7.387 949 972
1 5 LEU QB 28 no 85.0 12.7 32.864 258.113 225.249 45 6 yes 6.477 997 1087
1 5 LEU QD 3 no 98.3 40.5 406.150 1003.836 597.686 126 18 yes 6.760 2555 2640
1 7 ILE QG 10 no 100.0 7.1 39.909 562.261 522.352 78 6 yes 6.602 1623 1784
1 8 ASN QB 9 no 86.7 12.3 75.724 614.483 538.759 90 18 yes 6.741 2036 2179
1 8 ASN QD 45 yes 100.0 13.2 15.836 119.583 103.748 18 12 yes 4.854 420 420
1 9 GLY QA 7 no 100.0 9.1 48.365 530.402 482.037 102 30 yes 6.033 2182 2311
1 12 LEU QB 5 no 100.0 12.9 72.054 559.248 487.193 108 36 yes 6.430 2200 2253
1 12 LEU QD 23 no 100.0 19.5 43.257 222.219 178.962 54 24 yes 4.780 1080 1140
1 13 LYS QB 19 no 100.0 5.6 22.030 395.473 373.443 66 12 yes 6.498 1407 1581
1 13 LYS QD 37 no 40.0 1.1 2.696 249.349 246.652 30 0 yes 6.801 690 738
1 13 LYS QG 44 no 40.0 1.2 1.161 97.285 96.125 18 0 yes 5.599 369 427
1 14 GLY QA 6 no 100.0 4.1 26.783 649.180 622.397 102 24 yes 5.988 2132 2277
1 15 GLU QB 14 no 100.0 14.5 72.023 496.454 424.431 72 12 yes 7.241 1590 1673
1 19 LYS QG 41 no 63.3 9.1 16.359 179.056 162.696 24 0 yes 7.919 547 565
1 22 ASP QB 47 yes 98.3 19.2 5.671 29.551 23.880 6 0 yes 3.881 120 120
1 24 GLU QB 40 no 86.7 0.2 0.131 58.693 58.562 24 0 yes 3.619 488 488
1 27 GLU QB 46 no 100.0 42.9 61.751 144.073 82.321 9 0 yes 7.348 276 278
1 28 LYS QG 43 yes 100.0 11.8 10.711 90.495 79.784 18 0 yes 4.696 416 455
1 30 PHE QB 4 no 98.3 5.5 45.608 824.444 778.835 117 0 yes 6.791 2670 2983
1 31 LYS QB 13 no 66.7 4.8 17.794 373.914 356.120 72 12 yes 7.316 1560 1734
1 31 LYS QD 36 no 81.7 6.3 14.935 236.981 222.046 30 0 yes 7.849 643 678
1 31 LYS QG 22 no 46.7 2.3 7.273 320.216 312.943 54 12 yes 8.415 1182 1287
1 32 GLN QE 38 no 95.0 15.6 38.747 248.870 210.123 30 12 yes 7.317 653 686
1 32 GLN QG 34 no 63.3 6.4 14.212 221.887 207.675 36 12 yes 7.203 815 886
1 35 ASN QB 33 no 65.0 0.4 0.974 218.914 217.940 36 0 yes 6.537 825 917
1 35 ASN QD 35 yes 100.0 3.9 9.484 241.269 231.784 30 0 yes 6.292 676 724
1 36 ASP QB 27 no 58.3 0.7 1.591 222.278 220.687 48 12 yes 6.309 1019 1115
1 37 ASN QB 21 no 66.7 9.5 23.741 250.168 226.427 54 12 yes 7.745 1125 1158
1 37 ASN QD 15 no 90.0 8.8 57.638 653.301 595.663 72 24 yes 8.944 1671 1834
1 39 VAL QG 2 no 100.0 36.6 398.364 1087.960 689.596 150 48 yes 6.163 3029 3079
1 40 ASP QB 32 no 100.0 0.4 0.515 134.612 134.097 36 0 yes 4.597 722 771
1 41 GLY QA 12 no 100.0 12.1 64.938 536.411 471.473 78 36 yes 6.021 1620 1686
1 42 VAL QG 26 no 83.3 10.6 23.919 225.851 201.932 48 12 yes 5.645 960 1067
1 43 TRP QB 16 no 100.0 8.4 27.944 330.898 302.955 66 0 yes 8.169 1393 1593
1 45 TYR QB 31 yes 100.0 13.8 28.894 210.065 181.171 36 0 yes 6.421 868 881
1 46 ASP QB 8 yes 100.0 7.4 43.405 586.959 543.554 96 0 yes 9.146 2065 2418
1 47 ASP QB 24 no 80.0 4.6 11.196 240.892 229.695 48 0 yes 5.901 1115 1175
1 50 LYS QB 30 no 71.7 0.7 1.045 157.892 156.848 36 0 yes 6.407 767 792
1 50 LYS QD 42 no 76.7 8.7 13.066 150.693 137.627 18 0 yes 6.951 397 443
1 50 LYS QG 39 no 60.0 0.0 0.009 204.029 204.019 24 0 yes 7.399 552 590
1 52 PHE QB 20 no 30.0 0.1 0.222 216.187 215.965 54 0 yes 6.681 1241 1317
1 54 VAL QG 1 no 66.7 14.6 243.134 1670.077 1426.943 240 54 yes 7.570 5002 5189
1 56 GLU QB 25 no 70.0 0.7 1.758 257.362 255.604 48 12 yes 6.671 1020 1102
stop_
save_
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