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 |
|
|
617092 |
5x35   |
36051 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x35
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.014
_Stereo_assign_list.Total_e_high_states 80.445
_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 14 no 100.0 100.0 0.214 0.214 0.000 46 32 no 0.005 0 0
1 2 GLN QE 34 no 100.0 100.0 0.920 0.920 0.000 21 19 no 0.005 0 0
1 2 GLN QG 11 no 100.0 100.0 0.475 0.475 0.000 52 40 no 0.007 0 0
1 3 SER QB 37 no 100.0 100.0 0.049 0.049 0.000 15 0 no 0.000 0 0
1 4 HIS QB 22 no 100.0 100.0 0.332 0.332 0.000 39 26 no 0.035 0 0
1 5 TYR QB 24 no 100.0 100.0 3.133 3.133 0.000 37 19 no 0.050 0 0
1 6 GLY QA 32 no 100.0 100.0 2.458 2.458 0.000 23 13 no 0.004 0 0
1 7 GLN QB 19 no 100.0 100.0 3.853 3.853 0.000 40 12 no 0.035 0 0
1 7 GLN QE 31 no 100.0 99.9 0.481 0.481 0.000 25 14 no 0.046 0 0
1 7 GLN QG 4 no 95.0 100.0 0.790 0.790 0.000 57 21 no 0.000 0 0
1 8 CYS QB 21 no 100.0 100.0 1.534 1.534 0.000 39 23 no 0.004 0 0
1 9 GLY QA 25 no 95.0 99.8 0.835 0.837 0.002 36 11 no 0.084 0 0
1 10 GLY QA 28 no 80.0 98.5 0.118 0.119 0.002 29 19 no 0.084 0 0
1 11 ILE QG 30 no 35.0 100.0 0.009 0.009 0.000 25 3 no 0.000 0 0
1 12 GLY QA 39 no 30.0 100.0 0.006 0.006 0.000 14 6 no 0.005 0 0
1 14 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 15 GLY QA 36 no 100.0 99.9 0.087 0.087 0.000 16 9 no 0.010 0 0
1 16 PRO QB 23 no 10.0 100.0 0.035 0.035 0.000 38 21 no 0.000 0 0
1 16 PRO QD 27 no 95.0 24.7 0.000 0.000 0.000 33 24 no 0.010 0 0
1 16 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 11 9 no 0.000 0 0
1 18 VAL QG 43 no 100.0 100.0 2.602 2.602 0.000 9 2 no 0.016 0 0
1 19 CYS QB 20 no 100.0 100.0 3.489 3.489 0.000 40 21 no 0.043 0 0
1 22 GLY QA 38 no 55.0 100.0 0.003 0.003 0.000 15 2 no 0.000 0 0
1 25 CYS QB 26 no 100.0 100.0 2.278 2.278 0.000 34 16 no 0.019 0 0
1 26 GLN QB 15 no 100.0 100.0 0.208 0.208 0.000 44 30 no 0.000 0 0
1 26 GLN QE 35 no 90.0 100.0 0.243 0.243 0.000 19 15 no 0.012 0 0
1 26 GLN QG 13 no 95.0 100.0 0.291 0.291 0.000 47 27 no 0.008 0 0
1 27 VAL QG 10 no 100.0 100.0 21.957 21.957 0.000 52 16 no 0.006 0 0
1 28 LEU QB 2 no 100.0 100.0 0.835 0.835 0.000 66 34 no 0.000 0 0
1 28 LEU QD 3 no 100.0 100.0 6.377 6.379 0.002 66 43 no 0.054 0 0
1 29 ASN QD 33 no 50.0 93.8 0.016 0.018 0.001 22 16 no 0.056 0 0
1 30 PRO QB 17 no 100.0 100.0 0.065 0.065 0.000 42 25 no 0.000 0 0
1 30 PRO QD 8 no 100.0 100.0 0.953 0.953 0.000 53 26 no 0.014 0 0
1 30 PRO QG 12 no 100.0 100.0 0.186 0.186 0.000 51 35 no 0.000 0 0
1 31 TYR QB 18 no 100.0 100.0 0.331 0.331 0.000 40 3 no 0.009 0 0
1 32 TYR QB 7 no 100.0 99.8 0.707 0.708 0.001 53 14 no 0.056 0 0
1 33 SER QB 16 no 100.0 99.9 1.574 1.576 0.002 42 15 no 0.084 0 0
1 34 GLN QB 9 no 100.0 100.0 0.734 0.734 0.000 53 29 no 0.001 0 0
1 34 GLN QE 29 no 85.0 99.5 0.136 0.137 0.001 27 21 no 0.058 0 0
1 34 GLN QG 6 no 100.0 100.0 1.792 1.793 0.000 54 30 no 0.047 0 0
1 35 CYS QB 1 no 100.0 100.0 4.900 4.901 0.000 67 33 no 0.046 0 0
1 36 LEU QB 40 no 100.0 100.0 0.368 0.368 0.000 13 10 no 0.000 0 0
1 36 LEU QD 5 no 100.0 100.0 15.057 15.057 0.000 54 28 no 0.040 0 0
stop_
save_
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