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 |
|
|
407580 |
1yez   |
6505 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yez
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 10
_Stereo_assign_list.Total_e_low_states 0.095
_Stereo_assign_list.Total_e_high_states 39.923
_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 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 9 VAL QG 12 no 100.0 99.5 1.809 1.818 0.008 13 3 no 0.277 0 0
1 10 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 10 PRO QD 23 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.113 0 0
1 10 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 11 VAL QG 7 no 100.0 100.0 1.736 1.736 0.000 21 5 no 0.009 0 0
1 12 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 25 no 10.0 99.9 0.204 0.204 0.000 9 3 no 0.042 0 0
1 14 GLY QA 31 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.163 0 0
1 15 GLU QB 40 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.223 0 0
1 15 GLU QG 22 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.067 0 0
1 17 TYR QB 15 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.155 0 0
1 18 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 2 no 100.0 100.0 15.564 15.567 0.003 32 10 no 0.105 0 0
1 21 ILE QG 8 no 20.0 93.7 0.022 0.023 0.001 19 9 no 0.087 0 0
1 22 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 24 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 29 ASP QB 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.113 0 0
1 30 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.043 0 0
1 31 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 33 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 33 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ILE QG 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.045 0 0
1 35 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLU QG 38 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 36 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 VAL QG 9 no 90.0 100.0 2.690 2.690 0.001 18 2 no 0.042 0 0
1 39 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 40 PHE QB 13 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.100 0 0
1 41 VAL QG 5 no 100.0 100.0 4.117 4.117 0.000 22 3 no 0.024 0 0
1 42 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.026 0 0
1 43 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 VAL QG 6 no 100.0 99.9 3.827 3.830 0.003 21 2 no 0.091 0 0
1 47 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 48 ASP QB 10 no 100.0 100.0 0.000 0.000 0.000 15 7 no 0.027 0 0
1 49 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 50 VAL QG 3 no 100.0 99.9 0.300 0.301 0.000 26 10 no 0.031 0 0
1 51 ARG QD 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 51 ARG QG 19 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.171 0 0
1 52 ILE QG 16 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0
1 53 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 53 LYS QG 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 54 VAL QG 1 no 100.0 99.8 7.359 7.374 0.015 39 5 no 0.312 0 0
1 55 GLU QB 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.099 0 0
1 56 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 4 no 100.0 100.0 0.864 0.864 0.000 25 8 no 0.022 0 0
1 58 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 59 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 59 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 PHE QB 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.067 0 0
1 65 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 11 no 80.0 100.0 1.336 1.336 0.000 14 3 no 0.054 0 0
1 67 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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