NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604275 |
5jyn   |
30090 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jyn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 6.919
_Stereo_assign_list.Total_e_high_states 385.738
_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 LEU QD 36 no 86.7 97.9 1.192 1.217 0.026 1 0 no 0.329 0 0
1 13 VAL QG 18 no 100.0 99.5 15.738 15.811 0.072 6 1 no 0.467 0 0
1 16 LEU QD 9 no 100.0 99.1 15.317 15.452 0.136 7 1 no 0.331 0 0
1 19 LEU QD 21 no 100.0 99.7 19.913 19.964 0.051 5 0 no 0.295 0 0
1 22 VAL QG 24 no 100.0 96.6 7.548 7.810 0.262 4 0 no 0.758 0 4
1 25 VAL QG 33 no 60.0 3.5 0.005 0.131 0.126 2 0 no 0.594 0 2
1 26 LEU QD 12 no 100.0 95.1 8.890 9.349 0.459 6 0 yes 0.719 0 12
1 28 LEU QB 32 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 28 LEU QD 3 no 100.0 98.5 18.684 18.973 0.289 9 1 no 0.589 0 3
1 29 VAL QG 6 no 100.0 97.9 14.126 14.429 0.302 7 0 no 0.580 0 4
1 32 VAL QG 17 no 100.0 98.3 26.473 26.943 0.469 6 1 yes 0.779 0 11
1 34 GLN QB 31 no 100.0 0.0 0.000 0.079 0.079 2 0 no 0.598 0 4
2 3 LEU QD 35 no 93.3 98.6 1.901 1.928 0.027 1 0 no 0.294 0 0
2 13 VAL QG 16 no 100.0 99.7 14.925 14.973 0.047 6 1 no 0.408 0 0
2 16 LEU QD 8 no 100.0 98.6 13.268 13.450 0.183 7 1 no 0.481 0 0
2 19 LEU QD 20 no 100.0 99.7 20.184 20.237 0.053 5 0 no 0.315 0 0
2 22 VAL QG 23 no 100.0 97.9 8.331 8.508 0.177 4 0 no 0.730 0 2
2 25 VAL QG 30 no 73.3 28.0 0.037 0.132 0.095 2 0 no 0.527 0 2
2 26 LEU QD 11 no 100.0 93.8 7.942 8.470 0.528 6 0 yes 0.826 0 12
2 28 LEU QB 29 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
2 28 LEU QD 2 no 100.0 98.1 18.883 19.257 0.374 9 1 no 0.597 0 5
2 29 VAL QG 5 no 100.0 98.2 13.590 13.836 0.247 7 0 no 0.539 0 2
2 32 VAL QG 15 no 100.0 98.6 25.563 25.939 0.376 6 1 yes 0.792 0 8
2 34 GLN QB 28 no 100.0 0.0 0.000 0.126 0.126 2 0 no 0.725 0 4
3 3 LEU QD 34 no 93.3 99.1 2.279 2.299 0.020 1 0 no 0.236 0 0
3 13 VAL QG 14 no 100.0 99.8 13.465 13.489 0.025 6 1 no 0.324 0 0
3 16 LEU QD 7 no 100.0 98.9 14.304 14.465 0.161 7 1 no 0.438 0 0
3 19 LEU QD 19 no 100.0 99.6 20.505 20.586 0.081 5 0 no 0.682 0 1
3 22 VAL QG 22 no 93.3 97.1 8.423 8.671 0.248 4 0 no 0.791 0 4
3 25 VAL QG 27 no 60.0 19.6 0.022 0.114 0.091 2 0 no 0.532 0 1
3 26 LEU QD 10 no 100.0 94.5 9.183 9.714 0.531 6 0 yes 0.807 0 15
3 28 LEU QB 26 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.201 0 0
3 28 LEU QD 1 no 100.0 97.8 18.087 18.490 0.403 9 1 no 0.763 0 5
3 29 VAL QG 4 no 100.0 98.2 14.040 14.294 0.254 7 0 no 0.592 0 3
3 32 VAL QG 13 no 100.0 98.1 26.000 26.494 0.494 6 1 yes 0.801 0 11
3 34 GLN QB 25 no 0.0 0.0 0.000 0.098 0.098 2 0 no 0.745 0 4
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 3:09:31 AM GMT (wattos1)