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 |
|
|
617126 |
5x37   |
36053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x37
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.017
_Stereo_assign_list.Total_e_high_states 103.685
_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 25 no 65.0 99.7 0.117 0.117 0.000 29 21 no 0.047 0 0
1 2 GLN QE 22 no 90.0 96.2 0.047 0.049 0.002 34 29 no 0.103 0 0
1 2 GLN QG 28 no 60.0 100.0 0.814 0.815 0.000 28 21 no 0.026 0 0
1 3 SER QB 38 no 85.0 99.9 0.446 0.447 0.001 11 5 no 0.086 0 0
1 4 HIS QB 23 no 100.0 100.0 0.041 0.041 0.000 33 15 no 0.000 0 0
1 5 TYR QB 16 no 100.0 100.0 2.604 2.605 0.000 38 18 no 0.033 0 0
1 6 GLY QA 35 no 100.0 100.0 2.268 2.268 0.000 21 13 no 0.039 0 0
1 7 GLN QB 10 no 100.0 100.0 3.384 3.384 0.000 44 17 no 0.000 0 0
1 7 GLN QE 33 no 100.0 100.0 1.122 1.122 0.000 24 18 no 0.041 0 0
1 7 GLN QG 4 no 100.0 99.9 1.747 1.748 0.001 56 25 no 0.103 0 0
1 8 CYS QB 19 no 50.0 99.9 0.010 0.010 0.000 36 21 no 0.007 0 0
1 9 GLY QA 21 no 100.0 100.0 1.470 1.470 0.000 34 12 no 0.026 0 0
1 10 GLY QA 24 no 100.0 100.0 0.395 0.395 0.000 30 15 no 0.031 0 0
1 11 ILE QG 30 no 85.0 100.0 0.086 0.086 0.000 26 3 no 0.000 0 0
1 12 GLY QA 37 no 60.0 99.8 0.044 0.044 0.000 15 5 no 0.031 0 0
1 13 TYR QB 5 no 100.0 100.0 0.758 0.759 0.000 52 42 no 0.040 0 0
1 14 SER QB 42 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 15 GLY QA 41 no 55.0 100.0 0.325 0.325 0.000 9 2 no 0.000 0 0
1 16 PRO QB 31 no 100.0 100.0 0.039 0.039 0.000 26 14 no 0.000 0 0
1 16 PRO QD 29 no 100.0 100.0 5.749 5.750 0.000 27 23 no 0.018 0 0
1 16 PRO QG 36 no 100.0 100.0 0.469 0.469 0.000 17 13 no 0.023 0 0
1 18 VAL QG 39 no 100.0 100.0 3.388 3.388 0.000 10 1 no 0.000 0 0
1 19 CYS QB 18 no 100.0 100.0 11.360 11.360 0.000 36 17 no 0.039 0 0
1 22 GLY QA 40 no 40.0 100.0 0.001 0.001 0.000 9 1 no 0.000 0 0
1 25 CYS QB 26 no 100.0 100.0 4.289 4.290 0.000 28 12 no 0.015 0 0
1 26 GLN QB 11 no 100.0 100.0 0.134 0.134 0.000 43 28 no 0.000 0 0
1 26 GLN QE 27 no 75.0 100.0 0.006 0.006 0.000 28 17 no 0.000 0 0
1 26 GLN QG 13 no 50.0 100.0 0.062 0.062 0.000 41 25 no 0.000 0 0
1 27 VAL QG 6 no 100.0 100.0 27.402 27.402 0.000 51 15 no 0.023 0 0
1 28 LEU QB 3 no 70.0 98.8 0.047 0.048 0.001 60 36 no 0.047 0 0
1 28 LEU QD 2 no 90.0 100.0 6.098 6.100 0.002 61 29 no 0.103 0 0
1 29 ASN QD 32 no 100.0 99.9 0.539 0.540 0.001 24 18 no 0.103 0 0
1 30 PRO QB 15 no 100.0 100.0 0.331 0.331 0.000 39 19 no 0.000 0 0
1 30 PRO QD 8 no 100.0 100.0 2.097 2.097 0.000 50 26 no 0.009 0 0
1 30 PRO QG 7 no 100.0 100.0 0.045 0.045 0.000 51 35 no 0.000 0 0
1 31 TYR QB 20 no 100.0 100.0 0.036 0.036 0.000 35 5 no 0.000 0 0
1 32 TYR QB 9 no 95.0 100.0 0.788 0.789 0.000 48 20 no 0.034 0 0
1 33 SER QB 12 no 100.0 100.0 6.082 6.082 0.000 42 20 no 0.032 0 0
1 34 GLN QB 17 no 100.0 100.0 1.739 1.739 0.000 36 8 no 0.039 0 0
1 34 GLN QE 34 no 100.0 24.9 0.000 0.000 0.000 23 14 no 0.033 0 0
1 35 CYS QB 1 no 100.0 98.2 0.336 0.342 0.006 70 23 no 0.088 0 0
1 36 LEU QD 14 no 100.0 100.0 16.951 16.951 0.000 40 17 no 0.035 0 0
stop_
save_
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