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 |
|
|
617109 |
5x36   |
36052 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x36
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 20
_Stereo_assign_list.Total_e_low_states 0.051
_Stereo_assign_list.Total_e_high_states 122.991
_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 GLN QB 26 no 100.0 100.0 0.152 0.152 0.000 46 25 no 0.034 0 0
1 2 GLN QE 17 no 100.0 99.6 3.068 3.081 0.012 51 26 no 0.103 0 0
1 2 GLN QG 2 no 100.0 99.9 2.271 2.273 0.002 73 49 no 0.075 0 0
1 3 SER QB 35 no 100.0 99.7 1.088 1.090 0.003 32 7 no 0.056 0 0
1 4 HIS QB 14 no 100.0 99.3 0.363 0.365 0.002 53 13 no 0.079 0 0
1 5 TYR QB 28 no 100.0 99.9 5.118 5.121 0.003 45 21 no 0.079 0 0
1 6 GLY QA 9 no 100.0 100.0 13.974 13.980 0.006 58 24 no 0.062 0 0
1 7 GLN QB 16 no 100.0 100.0 12.620 12.620 0.000 52 17 no 0.024 0 0
1 7 GLN QE 31 no 55.0 83.7 0.008 0.009 0.002 39 24 no 0.067 0 0
1 7 GLN QG 7 no 100.0 100.0 1.466 1.467 0.001 62 31 no 0.050 0 0
1 8 CYS QB 5 no 100.0 99.9 1.826 1.829 0.003 71 47 no 0.075 0 0
1 9 GLY QA 25 no 100.0 100.0 1.033 1.033 0.000 46 20 no 0.002 0 0
1 10 GLY QA 21 no 100.0 100.0 0.820 0.820 0.000 50 30 no 0.051 0 0
1 11 ILE QG 34 no 100.0 100.0 0.000 0.000 0.000 35 13 no 0.011 0 0
1 12 GLY QA 38 no 100.0 99.3 0.223 0.225 0.002 21 8 no 0.052 0 0
1 14 SER QB 36 no 85.0 99.9 0.080 0.080 0.000 26 11 no 0.018 0 0
1 15 GLY QA 37 no 90.0 99.3 0.027 0.027 0.000 24 12 no 0.021 0 0
1 16 PRO QB 22 no 100.0 99.7 0.029 0.029 0.000 49 25 no 0.028 0 0
1 16 PRO QD 20 no 100.0 99.9 0.859 0.860 0.001 51 45 no 0.052 0 0
1 16 PRO QG 40 no 90.0 100.0 0.069 0.069 0.000 20 17 no 0.000 0 0
1 18 VAL QG 41 no 100.0 100.0 6.670 6.670 0.000 12 7 no 0.011 0 0
1 19 CYS QB 15 no 100.0 99.9 1.748 1.749 0.001 53 22 no 0.043 0 0
1 22 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 25 CYS QB 24 no 100.0 100.0 4.701 4.703 0.002 46 14 no 0.068 0 0
1 26 GLN QB 27 no 100.0 98.4 0.038 0.039 0.001 46 29 no 0.034 0 0
1 26 GLN QE 33 no 100.0 99.9 1.146 1.147 0.001 36 13 no 0.061 0 0
1 26 GLN QG 18 no 100.0 100.0 0.465 0.465 0.000 51 28 no 0.056 0 0
1 27 VAL QG 13 no 100.0 100.0 12.833 12.834 0.001 54 10 no 0.055 0 0
1 28 LEU QB 8 no 100.0 100.0 0.909 0.909 0.000 62 38 no 0.024 0 0
1 28 LEU QD 1 no 100.0 100.0 11.906 11.911 0.004 79 41 no 0.051 0 0
1 29 ASN QD 29 no 40.0 91.8 0.013 0.014 0.001 44 26 no 0.054 0 0
1 30 PRO QB 19 no 100.0 99.7 0.086 0.087 0.000 51 33 no 0.041 0 0
1 30 PRO QD 12 no 100.0 100.0 0.698 0.698 0.000 55 27 no 0.033 0 0
1 30 PRO QG 23 no 100.0 100.0 0.263 0.263 0.000 47 28 no 0.000 0 0
1 31 TYR QB 32 no 100.0 100.0 0.100 0.100 0.000 36 2 no 0.000 0 0
1 32 TYR QB 11 no 100.0 100.0 5.969 5.970 0.000 56 29 no 0.029 0 0
1 33 SER QB 3 no 100.0 100.0 1.968 1.968 0.000 71 28 no 0.002 0 0
1 34 GLN QB 10 no 100.0 100.0 1.345 1.345 0.000 57 35 no 0.024 0 0
1 34 GLN QE 30 no 100.0 99.9 2.342 2.343 0.001 40 28 no 0.038 0 0
1 34 GLN QG 6 no 100.0 100.0 2.559 2.560 0.000 67 30 no 0.046 0 0
1 36 LEU QD 4 no 100.0 100.0 22.088 22.088 0.001 71 30 no 0.047 0 0
stop_
save_
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