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 |
|
|
580574 |
2mdc   |
19483 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 39.6
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 47.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 40.576
_Stereo_assign_list.Total_e_high_states 164.944
_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 37 no 46.7 39.2 0.317 0.808 0.491 5 0 yes 1.403 3 5
1 4 PRO QB 32 no 100.0 98.6 1.202 1.218 0.017 7 3 no 0.183 0 0
1 4 PRO QD 21 no 100.0 98.8 2.878 2.913 0.035 10 5 no 0.260 0 0
1 4 PRO QG 25 no 100.0 78.2 2.029 2.595 0.566 9 6 yes 0.836 0 15
1 5 LYS QB 33 yes 80.0 82.6 1.152 1.393 0.242 6 0 no 0.898 0 6
1 5 LYS QG 36 no 60.0 19.0 0.108 0.566 0.459 5 0 yes 1.173 2 10
1 7 ILE QG 5 no 100.0 92.1 3.282 3.565 0.283 18 0 yes 1.681 1 1
1 8 VAL QG 27 no 86.7 84.0 1.320 1.572 0.252 7 0 yes 1.048 1 4
1 9 LEU QB 2 yes 100.0 39.4 1.670 4.237 2.567 20 10 no 0.798 0 2
1 9 LEU QD 12 no 100.0 95.7 9.950 10.398 0.448 14 8 no 0.038 0 0
1 11 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 1 no 73.3 67.2 1.642 2.446 0.803 24 11 yes 1.441 4 6
1 12 ASN QD 16 no 26.7 22.1 0.337 1.525 1.188 12 10 yes 1.558 8 14
1 13 TRP QB 13 yes 86.7 88.5 4.894 5.528 0.634 14 9 no 0.989 0 13
1 14 LYS QB 11 yes 100.0 97.2 0.552 0.568 0.016 14 4 no 0.136 0 0
1 14 LYS QG 3 yes 100.0 79.2 7.533 9.510 1.977 19 5 yes 1.272 1 2
1 17 ARG QB 7 no 33.3 1.2 0.076 6.286 6.210 17 5 yes 1.864 22 59
1 17 ARG QD 20 yes 80.0 36.0 1.024 2.846 1.822 10 5 yes 1.932 6 11
1 20 GLU QG 30 yes 80.0 37.3 1.050 2.815 1.765 7 1 no 0.981 0 6
1 21 GLY QA 34 no 100.0 98.0 1.942 1.982 0.040 6 3 no 0.187 0 0
1 23 ILE QG 9 yes 93.3 93.5 7.406 7.921 0.516 15 0 yes 1.687 2 5
1 24 TYR QB 45 no 33.3 99.3 0.001 0.001 0.000 2 0 no 0.008 0 0
1 25 TYR QB 10 no 46.7 27.5 0.279 1.018 0.738 14 4 yes 1.563 2 15
1 28 VAL QG 4 no 100.0 97.6 19.014 19.480 0.466 19 9 no 0.989 0 10
1 29 ILE QG 23 yes 80.0 54.5 1.469 2.694 1.225 9 2 yes 1.757 4 13
1 31 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 35 yes 86.7 62.6 2.019 3.223 1.204 5 0 yes 1.964 4 10
1 32 GLN QB 14 no 100.0 54.2 2.026 3.738 1.712 12 3 yes 1.137 2 2
1 32 GLN QE 43 no 100.0 98.0 3.049 3.109 0.061 3 2 no 0.404 0 0
1 32 GLN QG 29 yes 100.0 97.7 3.420 3.501 0.081 7 1 no 0.404 0 0
1 34 GLN QB 15 yes 86.7 80.0 3.505 4.382 0.877 12 4 no 0.843 0 6
1 34 GLN QE 6 no 100.0 72.1 10.168 14.094 3.926 18 10 yes 1.602 4 7
1 34 GLN QG 40 yes 86.7 86.5 0.887 1.026 0.138 4 2 no 0.915 0 3
1 35 TRP QB 19 no 66.7 8.8 0.011 0.125 0.114 10 0 no 0.788 0 1
1 36 ASP QB 26 no 86.7 46.3 0.016 0.035 0.019 7 0 no 0.633 0 1
1 38 PRO QB 42 no 60.0 100.0 0.116 0.116 0.000 3 0 no 0.000 0 0
1 38 PRO QG 48 yes 100.0 99.6 0.501 0.503 0.002 1 0 no 0.124 0 0
1 40 TRP QB 8 yes 100.0 80.8 8.981 11.119 2.138 16 2 yes 1.877 15 20
1 41 GLU QB 18 no 60.0 24.2 0.705 2.914 2.208 10 0 yes 1.785 12 22
1 41 GLU QG 31 no 66.7 47.7 1.372 2.879 1.506 7 2 yes 1.643 13 40
1 42 SER QB 41 no 73.3 56.9 0.620 1.089 0.469 3 0 yes 1.112 6 22
1 43 PRO QB 39 yes 93.3 92.3 0.279 0.303 0.023 4 0 no 0.181 0 0
1 43 PRO QD 17 yes 100.0 78.4 6.558 8.366 1.807 11 7 yes 1.749 9 11
1 43 PRO QG 24 yes 100.0 97.9 6.759 6.902 0.143 9 3 no 0.212 0 0
1 44 GLY QA 38 yes 93.3 86.5 0.677 0.783 0.106 4 0 no 0.613 0 2
1 45 ASP QB 47 no 100.0 100.0 0.035 0.035 0.000 1 0 no 0.234 0 0
1 46 ASP QB 22 no 73.3 49.8 0.814 1.634 0.820 9 1 yes 1.528 1 3
1 48 SER QB 28 no 73.3 60.8 0.720 1.184 0.464 7 1 yes 1.529 6 13
stop_
save_
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