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 |
|
|
607125 |
5jtq   |
30085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 56.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 200.064
_Stereo_assign_list.Total_e_high_states 432.989
_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 31 VAL QG 49 no 50.0 45.9 5.148 11.215 6.067 5 0 yes 6.173 8 16
1 40 VAL QG 61 no 40.0 7.6 0.043 0.566 0.523 4 2 no 0.340 0 0
1 42 LEU QD 55 no 70.0 38.6 0.697 1.805 1.108 5 4 yes 1.993 6 8
1 44 LEU QD 24 no 50.0 16.6 1.294 7.790 6.496 8 5 yes 3.634 29 44
1 51 LEU QD 68 no 100.0 100.0 0.267 0.267 0.000 3 1 no 0.000 0 0
1 55 VAL QG 31 no 100.0 100.0 1.146 1.146 0.000 7 1 no 0.000 0 0
1 58 VAL QG 53 no 100.0 91.1 4.745 5.208 0.462 5 1 yes 1.756 2 8
1 59 VAL QG 59 no 100.0 100.0 1.434 1.434 0.000 4 0 no 0.000 0 0
1 60 LEU QD 32 no 100.0 100.0 5.747 5.747 0.000 7 3 no 0.070 0 0
1 62 VAL QG 5 no 100.0 73.7 4.997 6.777 1.780 11 6 yes 2.971 12 20
1 64 VAL QG 60 no 100.0 96.8 3.161 3.267 0.106 4 2 no 0.832 0 2
1 68 LEU QD 48 no 50.0 13.8 1.006 7.271 6.264 5 0 yes 4.962 23 32
1 75 LEU QD 58 no 100.0 100.0 5.974 5.976 0.002 4 0 no 0.095 0 0
1 78 VAL QG 19 no 100.0 99.7 6.817 6.837 0.020 8 0 no 0.234 0 0
1 98 LEU QD 77 no 75.0 91.8 2.433 2.649 0.216 2 1 no 0.927 0 8
1 118 VAL QG 10 no 100.0 100.0 4.536 4.536 0.000 9 0 no 0.000 0 0
1 126 LEU QD 42 no 75.0 20.5 0.214 1.047 0.833 6 3 yes 2.017 7 14
1 128 LEU QD 9 no 60.0 9.5 1.709 17.989 16.280 10 7 yes 4.607 54 72
1 131 VAL QG 69 yes 80.0 70.6 7.282 10.311 3.029 3 2 yes 1.789 5 11
1 136 LEU QD 80 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.105 0 0
1 141 LEU QD 79 no 25.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
2 31 VAL QG 74 no 85.0 67.8 0.630 0.929 0.299 2 0 yes 1.219 3 6
2 40 VAL QG 14 no 55.0 39.9 2.374 5.954 3.579 9 4 yes 3.471 11 21
2 42 LEU QD 3 no 60.0 12.5 2.216 17.678 15.462 12 8 yes 4.914 55 81
2 44 LEU QD 44 no 35.0 3.0 0.113 3.722 3.609 6 4 yes 3.134 13 30
2 51 LEU QD 67 no 100.0 100.0 3.250 3.250 0.000 3 1 no 0.000 0 0
2 55 VAL QG 20 no 100.0 100.0 3.548 3.548 0.000 8 1 no 0.000 0 0
2 58 VAL QG 52 no 95.0 87.7 5.542 6.318 0.776 5 1 yes 2.378 3 6
2 59 VAL QG 36 no 100.0 100.0 3.077 3.077 0.000 6 0 no 0.000 0 0
2 60 LEU QD 12 no 100.0 100.0 8.366 8.366 0.000 9 2 no 0.087 0 0
2 62 VAL QG 4 no 100.0 95.7 12.710 13.283 0.573 11 6 yes 1.807 4 7
2 64 VAL QG 2 no 100.0 81.8 7.323 8.957 1.634 12 8 yes 1.919 12 30
2 68 LEU QD 30 no 65.0 40.8 1.209 2.960 1.751 7 0 yes 2.595 18 18
2 75 LEU QD 65 no 100.0 100.0 5.367 5.367 0.000 3 0 no 0.000 0 0
2 78 VAL QG 29 no 100.0 100.0 7.102 7.105 0.003 7 0 no 0.161 0 0
2 98 LEU QD 51 no 70.0 42.9 1.684 3.925 2.241 5 1 yes 3.148 9 15
2 118 VAL QG 38 no 90.0 90.1 2.440 2.710 0.269 6 1 yes 1.439 2 5
2 126 LEU QD 6 no 45.0 0.7 0.041 5.908 5.867 11 7 yes 3.100 26 39
2 128 LEU QD 8 no 55.0 4.8 0.313 6.503 6.190 10 7 yes 4.223 30 45
2 131 VAL QG 62 no 85.0 54.1 5.574 10.298 4.723 4 4 yes 2.421 7 17
2 136 LEU QD 76 no 55.0 19.2 0.410 2.134 1.723 2 1 yes 1.902 4 5
2 141 LEU QD 64 no 80.0 3.1 0.014 0.466 0.452 3 0 yes 2.130 2 5
3 31 VAL QG 57 no 100.0 81.7 5.308 6.499 1.191 4 0 yes 1.800 12 16
3 40 VAL QG 41 yes 80.0 66.2 1.020 1.542 0.522 6 3 yes 1.272 5 10
3 42 LEU QD 7 no 60.0 6.1 0.719 11.716 10.997 10 7 yes 5.260 42 57
3 44 LEU QD 46 no 55.0 5.8 0.310 5.350 5.040 6 5 yes 2.956 15 20
3 51 LEU QD 75 no 50.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
3 55 VAL QG 11 no 100.0 100.0 1.957 1.957 0.001 9 1 no 0.108 0 0
3 58 VAL QG 18 yes 75.0 37.3 2.094 5.619 3.525 8 0 yes 2.276 17 44
3 59 VAL QG 17 no 100.0 99.7 7.972 7.999 0.027 8 0 no 0.447 0 0
3 60 LEU QD 21 no 90.0 42.2 2.706 6.409 3.704 8 2 yes 2.433 26 33
3 62 VAL QG 22 no 100.0 90.9 7.176 7.896 0.720 8 4 yes 1.659 6 7
3 64 VAL QG 43 no 100.0 87.1 6.268 7.198 0.930 6 4 no 0.422 0 0
3 75 LEU QD 28 no 100.0 100.0 1.649 1.649 0.000 7 0 no 0.073 0 0
3 78 VAL QG 16 no 100.0 100.0 4.344 4.344 0.000 8 0 no 0.000 0 0
3 118 VAL QG 27 no 100.0 100.0 1.089 1.089 0.000 7 0 no 0.000 0 0
3 126 LEU QD 40 no 35.0 36.1 0.381 1.057 0.676 6 3 yes 2.462 5 9
3 128 LEU QD 23 no 55.0 38.8 1.725 4.444 2.719 8 5 yes 1.915 18 30
3 131 VAL QG 54 no 45.0 7.7 0.652 8.433 7.782 5 3 yes 3.631 17 26
3 141 LEU QD 73 no 50.0 19.2 2.760 14.357 11.597 2 0 yes 5.950 23 26
4 31 VAL QG 35 no 60.0 19.1 6.757 35.444 28.687 6 0 yes 6.882 19 26
4 40 VAL QG 1 no 65.0 16.5 1.470 8.884 7.414 13 7 yes 3.277 38 68
4 42 LEU QD 45 no 45.0 6.3 0.154 2.441 2.287 6 5 yes 1.888 2 8
4 44 LEU QD 72 no 40.0 45.3 2.708 5.981 3.273 2 0 yes 6.015 5 8
4 51 LEU QD 66 no 100.0 100.0 0.294 0.294 0.000 3 1 no 0.000 0 0
4 55 VAL QG 37 no 100.0 100.0 1.246 1.246 0.000 6 1 no 0.000 0 0
4 58 VAL QG 50 no 60.0 42.6 2.456 5.771 3.315 5 1 yes 2.694 17 21
4 59 VAL QG 56 no 100.0 100.0 0.841 0.841 0.000 4 0 no 0.000 0 0
4 60 LEU QD 39 no 100.0 100.0 6.365 6.365 0.000 6 2 no 0.029 0 0
4 62 VAL QG 13 no 100.0 100.0 5.838 5.839 0.001 9 4 no 0.170 0 0
4 64 VAL QG 33 no 100.0 90.4 3.510 3.882 0.371 7 5 no 0.153 0 0
4 68 LEU QD 34 no 65.0 20.1 1.113 5.532 4.419 6 0 yes 2.327 20 31
4 75 LEU QD 63 no 100.0 99.1 10.876 10.979 0.103 3 0 no 0.594 0 1
4 78 VAL QG 26 no 100.0 100.0 6.371 6.375 0.003 7 0 no 0.127 0 0
4 98 LEU QD 81 no 65.0 33.4 0.489 1.463 0.974 1 1 yes 1.683 6 12
4 118 VAL QG 47 no 100.0 100.0 0.899 0.899 0.000 5 0 no 0.000 0 0
4 126 LEU QD 25 no 60.0 11.6 0.117 1.002 0.885 8 6 yes 1.712 9 11
4 128 LEU QD 15 no 60.0 25.0 0.788 3.155 2.367 9 7 yes 3.647 16 23
4 131 VAL QG 78 no 20.0 14.0 0.064 0.455 0.391 1 0 yes 1.462 4 6
4 136 LEU QD 71 no 45.0 2.3 0.089 3.873 3.784 2 0 yes 3.899 13 14
4 141 LEU QD 70 no 50.0 95.4 0.385 0.404 0.019 2 0 no 0.611 0 1
stop_
save_
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