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 |
|
|
612196 |
2nb2   |
25959 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nb2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 34.1
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 97.7
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 178637.031
_Stereo_assign_list.Total_e_high_states 184057.250
_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 ASP QB 42 no 60.0 0.1 1.182 1119.928 1118.746 12 3 yes 25.165 178 195
1 2 ARG QB 29 yes 76.0 0.2 7.060 3253.923 3246.863 26 18 yes 25.104 602 605
1 2 ARG QD 20 no 60.0 1.0 80.437 8322.422 8241.985 36 23 yes 26.404 881 882
1 2 ARG QG 38 no 68.0 1.0 24.605 2536.485 2511.881 17 12 yes 26.799 391 409
1 3 TYR QB 16 no 100.0 3.7 193.749 5306.538 5112.789 40 17 yes 23.231 794 806
1 4 GLN QE 1 no 68.0 0.2 46.438 30821.281 30774.844 225 129 yes 25.343 5534 5574
1 5 ASP QB 27 yes 100.0 13.1 157.439 1200.560 1043.121 28 6 yes 16.952 494 498
1 6 CYS QB 5 no 100.0 9.0 530.631 5871.413 5340.781 77 35 yes 19.762 1630 1678
1 7 LEU QB 10 no 52.0 0.2 4.883 2422.781 2417.897 56 14 yes 17.561 959 1040
1 7 LEU QD 9 no 60.0 1.4 31.180 2264.453 2233.273 60 20 yes 14.716 1362 1433
1 9 GLU QB 30 yes 80.0 6.0 48.089 806.866 758.778 25 13 yes 10.756 424 429
1 9 GLU QG 2 no 56.0 0.1 10.163 9634.571 9624.408 119 38 yes 18.322 2718 2741
1 10 CYS QB 33 no 92.0 3.7 21.564 576.429 554.865 21 5 yes 11.638 303 308
1 11 ASN QB 7 no 68.0 0.8 22.958 2917.161 2894.203 69 39 yes 16.539 1359 1406
1 11 ASN QD 3 no 80.0 4.0 259.747 6511.072 6251.325 112 60 yes 17.122 2512 2549
1 13 ARG QB 26 no 68.0 2.3 37.785 1651.585 1613.800 29 12 yes 16.185 540 559
1 13 ARG QG 35 no 60.0 0.1 1.239 1408.189 1406.950 20 13 yes 13.796 487 492
1 14 CYS QB 40 no 100.0 5.8 43.325 751.487 708.162 15 5 yes 15.867 189 197
1 16 TYR QB 41 no 52.0 0.2 2.105 1278.701 1276.596 15 7 yes 16.502 200 201
1 17 ILE QG 6 yes 100.0 4.7 475.315 10018.029 9542.714 73 22 yes 21.296 1587 1600
1 18 PRO QB 18 no 100.0 2.6 191.726 7363.820 7172.094 38 19 yes 26.471 750 750
1 18 PRO QD 17 yes 100.0 4.3 192.143 4426.165 4234.021 38 17 yes 25.384 575 575
1 18 PRO QG 21 no 64.0 0.0 3.230 7942.619 7939.388 35 18 yes 28.840 650 650
1 19 ASP QB 14 no 56.0 0.2 15.352 8268.711 8253.359 45 11 yes 28.187 786 796
1 20 TYR QB 44 no 84.0 86.4 0.201 0.232 0.032 4 0 no 0.352 0 0
1 22 GLY QA 11 no 100.0 2.6 160.729 6293.787 6133.058 53 16 yes 25.549 994 1010
1 23 MET QB 32 no 80.0 1.5 38.588 2536.483 2497.895 22 10 yes 23.278 400 406
1 23 MET QG 15 yes 100.0 5.4 223.469 4119.915 3896.446 42 20 yes 21.065 751 773
1 24 ARG QB 19 yes 96.0 2.2 95.480 4284.986 4189.505 37 14 yes 23.846 710 725
1 24 ARG QG 25 no 52.0 0.5 18.831 3488.308 3469.477 30 14 yes 24.372 750 750
1 26 CYS QB 8 no 100.0 6.3 319.313 5043.239 4723.926 68 22 yes 20.470 1400 1401
1 27 ILE QG 12 no 100.0 15.0 559.033 3725.675 3166.642 49 14 yes 17.087 1160 1169
1 28 GLY QA 31 no 100.0 4.2 63.389 1496.760 1433.371 23 9 yes 17.404 446 455
1 29 LEU QB 13 yes 100.0 5.8 216.222 3722.559 3506.337 46 19 yes 17.538 964 981
1 29 LEU QD 43 yes 84.0 2.1 15.419 751.665 736.246 6 2 yes 13.800 150 150
1 30 CYS QB 39 yes 84.0 5.3 28.162 533.037 504.875 15 4 yes 13.681 225 225
1 32 PRO QB 4 yes 100.0 9.9 743.334 7522.278 6778.943 90 46 yes 15.646 1892 1934
1 32 PRO QD 24 yes 100.0 2.9 43.490 1474.461 1430.971 33 10 yes 14.332 325 325
1 32 PRO QG 22 no 100.0 3.7 72.160 1966.885 1894.724 35 20 yes 15.994 575 600
1 34 CYS QB 23 yes 96.0 7.0 155.658 2225.659 2070.001 34 19 yes 15.539 675 675
1 35 LEU QB 28 yes 88.0 7.3 153.722 2091.848 1938.126 26 13 yes 19.773 453 469
1 35 LEU QD 36 no 64.0 4.1 62.626 1538.634 1476.008 19 7 yes 17.683 424 440
1 37 SER QB 34 no 64.0 0.4 5.921 1648.865 1642.944 20 8 yes 21.403 350 350
1 38 ARG QB 37 yes 76.0 1.4 42.110 2916.770 2874.660 19 11 yes 23.639 348 356
stop_
save_
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