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 |
|
|
604139 |
2n1s   |
25574 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 69810.156
_Stereo_assign_list.Total_e_high_states 72656.906
_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 3 GLY QA 6 no 100.0 0.5 15.053 3323.354 3308.301 74 20 yes 13.977 1350 1384
1 4 GLN QB 9 no 85.0 1.9 44.604 2299.218 2254.614 56 1 yes 12.382 1076 1097
1 4 GLN QE 4 yes 95.0 16.0 1061.708 6644.916 5583.208 85 38 yes 15.307 1595 1606
1 4 GLN QG 8 no 65.0 6.6 138.554 2083.559 1945.004 62 12 yes 11.012 1083 1114
1 5 CYS QB 15 no 70.0 2.0 22.948 1175.584 1152.636 45 5 yes 12.641 700 739
1 7 ARG QB 17 no 70.0 0.7 23.854 3435.208 3411.354 41 7 yes 15.465 640 640
1 7 ARG QG 1 yes 80.0 0.5 87.775 16857.855 16770.080 150 34 yes 19.898 2800 2800
1 8 GLY QA 16 yes 100.0 6.2 145.399 2357.402 2212.004 44 10 yes 15.916 797 800
1 10 CYS QB 5 no 100.0 1.2 33.798 2798.334 2764.535 83 20 yes 12.482 1451 1488
1 13 GLY QA 29 no 70.0 4.3 32.952 766.127 733.175 16 1 yes 13.271 240 240
1 14 LEU QB 12 no 100.0 11.1 124.362 1115.680 991.318 55 17 yes 8.701 726 790
1 14 LEU QD 22 no 100.0 36.1 53.461 148.097 94.636 29 15 yes 7.533 72 80
1 15 CYS QB 11 no 100.0 2.9 79.891 2709.121 2629.230 55 11 yes 12.180 920 920
1 16 CYS QB 30 yes 100.0 47.2 18.247 38.652 20.406 7 0 yes 3.562 40 40
1 17 SER QB 3 yes 100.0 2.5 100.475 4057.384 3956.909 89 40 yes 12.952 1391 1454
1 18 LYS QB 7 no 40.0 0.0 0.123 2581.719 2581.596 62 9 yes 12.293 1093 1160
1 18 LYS QG 2 yes 75.0 0.4 27.481 6622.379 6594.898 122 36 yes 13.573 2300 2322
1 19 TYR QB 13 no 80.0 2.0 36.936 1829.270 1792.334 53 5 yes 11.588 680 700
1 20 GLY QA 18 yes 75.0 2.9 26.696 926.130 899.434 37 7 yes 11.860 617 640
1 21 TYR QB 19 no 100.0 9.3 42.530 455.290 412.760 33 1 yes 8.771 347 348
1 22 CYS QB 20 yes 100.0 4.9 31.960 657.259 625.299 31 10 yes 7.630 358 360
1 23 GLY QA 10 no 100.0 4.0 68.049 1715.415 1647.366 55 5 yes 11.651 860 890
1 24 SER QB 23 no 100.0 1.1 7.129 669.726 662.597 24 2 yes 9.088 300 300
1 25 GLY QA 25 no 100.0 2.9 42.607 1464.733 1422.125 23 6 yes 14.347 360 380
1 26 PRO QB 24 yes 100.0 2.9 23.669 819.903 796.234 24 4 yes 9.058 340 340
1 26 PRO QD 21 no 100.0 7.7 90.336 1169.357 1079.022 29 13 yes 10.496 340 340
1 26 PRO QG 26 no 100.0 15.9 143.501 902.283 758.782 21 4 yes 9.516 300 300
1 28 TYR QB 14 yes 100.0 19.3 296.404 1538.228 1241.824 53 8 yes 11.186 640 700
1 29 CYS QB 27 no 100.0 2.8 20.637 741.631 720.994 20 1 yes 11.211 280 280
1 30 GLY QA 28 no 50.0 0.7 5.627 753.095 747.468 17 6 yes 9.101 300 300
stop_
save_
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