NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382166 |
1je4   |
5073 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1je4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.003
_Stereo_assign_list.Total_e_high_states 124.852
_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 PRO QB 41 no 100.0 100.0 2.014 2.014 0.000 9 8 no 0.000 0 0
1 2 PRO QD 50 no 100.0 100.0 0.410 0.410 0.000 7 6 no 0.000 0 0
1 2 PRO QG 58 no 100.0 100.0 0.168 0.168 0.000 6 6 no 0.000 0 0
1 3 MET QB 57 no 100.0 99.7 0.465 0.466 0.001 6 4 no 0.038 0 0
1 3 MET QG 62 no 100.0 95.9 0.040 0.042 0.002 5 4 no 0.038 0 0
1 8 PRO QB 66 no 100.0 100.0 0.620 0.620 0.000 3 1 no 0.004 0 0
1 8 PRO QD 67 no 100.0 100.0 0.080 0.080 0.000 3 3 no 0.000 0 0
1 8 PRO QG 64 no 100.0 100.0 0.080 0.080 0.000 4 4 no 0.000 0 0
1 11 CYS QB 52 no 100.0 100.0 0.025 0.025 0.000 6 1 no 0.000 0 0
1 12 CYS QB 28 no 100.0 100.0 1.201 1.201 0.000 10 0 no 0.001 0 0
1 15 TYR QB 24 no 100.0 100.0 5.159 5.159 0.000 11 1 no 0.001 0 0
1 18 ARG QB 38 no 100.0 100.0 2.242 2.242 0.000 9 2 no 0.000 0 0
1 19 LYS QB 16 no 100.0 100.0 1.067 1.067 0.000 13 9 no 0.000 0 0
1 19 LYS QD 46 no 100.0 100.0 0.173 0.173 0.000 8 7 no 0.000 0 0
1 19 LYS QG 27 no 100.0 100.0 0.276 0.276 0.000 11 6 no 0.000 0 0
1 21 PRO QB 15 no 100.0 100.0 5.837 5.837 0.000 13 6 no 0.000 0 0
1 21 PRO QD 33 no 100.0 100.0 0.873 0.873 0.000 10 6 no 0.000 0 0
1 21 PRO QG 32 no 100.0 100.0 0.529 0.529 0.000 10 6 no 0.000 0 0
1 22 ARG QD 26 no 100.0 100.0 0.101 0.101 0.000 11 6 no 0.000 0 0
1 22 ARG QG 56 no 100.0 100.0 0.100 0.100 0.000 6 4 no 0.000 0 0
1 23 ASN QB 60 no 100.0 100.0 1.684 1.684 0.000 5 1 no 0.000 0 0
1 25 VAL QG 6 no 100.0 100.0 5.319 5.319 0.000 16 5 no 0.000 0 0
1 26 VAL QG 23 no 100.0 100.0 8.983 8.983 0.000 11 1 no 0.000 0 0
1 27 ASP QB 59 no 100.0 100.0 0.359 0.359 0.000 5 0 no 0.000 0 0
1 28 TYR QB 14 no 100.0 100.0 0.529 0.529 0.000 13 4 no 0.000 0 0
1 30 GLU QB 45 no 100.0 100.0 1.550 1.550 0.000 8 3 no 0.000 0 0
1 30 GLU QG 54 no 100.0 100.0 0.770 0.770 0.000 6 3 no 0.000 0 0
1 32 SER QB 43 no 100.0 100.0 0.412 0.412 0.000 8 0 no 0.000 0 0
1 33 SER QB 65 no 100.0 100.0 0.643 0.643 0.000 3 0 no 0.000 0 0
1 34 LEU QD 48 no 100.0 100.0 3.491 3.491 0.000 7 0 no 0.000 0 0
1 35 CYS QB 37 no 100.0 100.0 2.270 2.270 0.000 9 2 no 0.000 0 0
1 37 GLN QB 35 no 100.0 100.0 0.042 0.042 0.000 10 7 no 0.000 0 0
1 37 GLN QG 55 no 100.0 100.0 0.681 0.681 0.000 6 4 no 0.000 0 0
1 38 PRO QB 31 no 100.0 100.0 0.463 0.463 0.000 10 6 no 0.000 0 0
1 38 PRO QD 12 no 100.0 100.0 0.409 0.409 0.000 14 11 no 0.000 0 0
1 38 PRO QG 49 no 100.0 100.0 0.463 0.463 0.000 7 5 no 0.000 0 0
1 40 VAL QG 2 no 100.0 100.0 18.664 18.664 0.000 28 11 no 0.000 0 0
1 41 VAL QG 1 no 100.0 100.0 8.544 8.544 0.000 28 4 no 0.000 0 0
1 42 PHE QB 11 no 100.0 100.0 1.404 1.404 0.000 14 5 no 0.000 0 0
1 43 GLN QG 8 no 100.0 100.0 2.023 2.023 0.000 14 2 no 0.001 0 0
1 45 LYS QB 10 no 100.0 100.0 0.567 0.567 0.000 14 5 no 0.000 0 0
1 45 LYS QG 20 no 100.0 100.0 0.909 0.909 0.000 12 4 no 0.000 0 0
1 46 ARG QB 40 no 100.0 100.0 0.845 0.845 0.000 9 3 no 0.000 0 0
1 46 ARG QG 44 no 100.0 100.0 0.670 0.670 0.000 8 3 no 0.000 0 0
1 48 LYS QB 39 no 100.0 100.0 0.548 0.548 0.000 9 3 no 0.000 0 0
1 48 LYS QG 19 no 100.0 100.0 1.067 1.067 0.000 12 3 no 0.003 0 0
1 49 GLN QG 9 no 100.0 100.0 1.807 1.807 0.000 14 5 no 0.000 0 0
1 50 VAL QG 17 no 100.0 100.0 1.290 1.290 0.000 12 0 no 0.000 0 0
1 51 CYS QB 51 no 100.0 100.0 0.446 0.446 0.000 6 1 no 0.001 0 0
1 53 ASP QB 25 no 100.0 100.0 1.136 1.136 0.000 11 6 no 0.000 0 0
1 54 PRO QB 34 no 100.0 100.0 1.137 1.137 0.000 10 7 no 0.000 0 0
1 54 PRO QD 5 no 100.0 100.0 2.841 2.841 0.000 17 7 no 0.000 0 0
1 54 PRO QG 36 no 100.0 100.0 0.590 0.590 0.000 10 8 no 0.000 0 0
1 56 GLU QB 7 no 100.0 100.0 3.427 3.427 0.000 15 7 no 0.000 0 0
1 56 GLU QG 21 no 100.0 100.0 2.940 2.940 0.000 12 5 no 0.001 0 0
1 59 VAL QG 4 no 100.0 100.0 3.650 3.650 0.000 18 7 no 0.000 0 0
1 60 GLN QG 47 no 100.0 100.0 1.068 1.068 0.000 7 0 no 0.000 0 0
1 61 GLU QG 63 no 100.0 100.0 0.281 0.281 0.000 4 0 no 0.000 0 0
1 62 TYR QB 29 no 100.0 100.0 1.352 1.352 0.000 10 1 no 0.000 0 0
1 63 VAL QG 18 no 100.0 100.0 0.932 0.932 0.000 12 2 no 0.000 0 0
1 64 TYR QB 22 no 100.0 100.0 1.498 1.498 0.000 11 0 no 0.000 0 0
1 65 ASP QB 13 no 100.0 100.0 5.269 5.269 0.000 13 3 no 0.000 0 0
1 66 LEU QB 30 no 100.0 100.0 0.442 0.442 0.000 10 5 no 0.000 0 0
1 66 LEU QD 3 no 100.0 100.0 6.169 6.169 0.000 19 6 no 0.000 0 0
1 67 GLU QB 61 no 100.0 100.0 0.061 0.061 0.000 5 2 no 0.000 0 0
1 67 GLU QG 53 no 100.0 100.0 1.338 1.338 0.000 6 3 no 0.000 0 0
1 68 LEU QD 42 no 100.0 100.0 2.411 2.411 0.000 8 0 no 0.000 0 0
stop_
save_
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