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 |
|
|
566339 |
4beh   |
19086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4beh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 44.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 38.381
_Stereo_assign_list.Total_e_high_states 155.625
_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 4 VAL QG 8 no 80.0 54.2 2.506 4.627 2.121 6 0 yes 2.618 9 16
1 7 LEU QB 23 no 75.0 61.5 0.033 0.054 0.021 2 0 no 0.348 0 0
1 7 LEU QD 6 no 50.0 41.2 2.195 5.321 3.126 7 1 yes 2.756 19 38
1 11 TYR QD 34 no 100.0 36.5 0.000 0.000 0.000 1 0 no 0.030 0 0
1 14 LEU QD 17 no 65.0 90.5 0.813 0.898 0.085 3 0 yes 1.267 5 21
1 18 ASP QB 33 no 30.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 23 VAL QG 22 no 55.0 11.7 0.314 2.686 2.372 2 0 yes 2.767 9 9
1 27 LYS QG 32 no 100.0 97.3 0.007 0.007 0.000 1 0 no 0.337 0 0
1 31 LEU QD 5 no 55.0 2.3 0.005 0.227 0.222 7 0 no 0.802 0 5
1 37 VAL QG 3 no 55.0 30.3 0.737 2.429 1.692 8 3 yes 2.398 13 24
1 51 LEU QB 31 yes 95.0 98.9 0.274 0.277 0.003 1 0 no 0.246 0 0
1 51 LEU QD 30 no 80.0 94.0 0.558 0.593 0.036 1 0 no 0.790 0 1
1 54 VAL QG 15 no 85.0 82.5 5.131 6.216 1.085 4 0 yes 2.265 7 7
2 4 TYR QD 14 no 100.0 100.0 11.372 11.378 0.005 4 0 no 0.201 0 0
2 4 TYR QE 13 no 100.0 100.0 13.742 13.742 0.000 4 0 no 0.053 0 0
2 8 TYR QD 4 no 100.0 90.8 51.441 56.656 5.215 8 4 yes 2.303 16 18
2 8 TYR QE 11 no 100.0 100.0 11.720 11.721 0.001 5 2 no 0.096 0 0
2 9 LEU QD 2 no 55.0 46.6 3.304 7.097 3.793 9 2 yes 2.704 18 22
2 10 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 LEU QD 1 no 75.0 59.7 4.837 8.103 3.265 11 2 yes 2.658 18 22
2 13 LEU QB 21 no 25.0 11.0 0.014 0.127 0.113 2 0 no 0.826 0 4
2 24 ILE QG 28 no 80.0 99.9 0.043 0.043 0.000 1 0 no 0.035 0 0
2 28 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 31 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 LEU QD 16 no 70.0 55.4 1.875 3.383 1.508 3 0 yes 2.087 23 25
2 43 VAL QG 19 no 60.0 80.2 1.982 2.471 0.489 2 0 yes 2.186 13 21
2 47 LEU QD 7 no 55.0 6.4 0.461 7.238 6.777 6 0 yes 2.766 32 44
2 55 VAL QG 10 no 55.0 15.7 0.728 4.634 3.907 5 1 yes 2.387 19 24
2 63 LEU QD 9 no 60.0 24.9 0.655 2.637 1.982 5 0 yes 2.475 13 16
2 67 PRO QG 26 no 25.0 98.6 0.086 0.087 0.001 1 0 no 0.096 0 0
2 72 VAL QG 12 no 75.0 79.2 1.611 2.035 0.424 4 0 yes 1.307 4 10
2 111 GLY QA 18 no 60.0 24.9 0.045 0.180 0.136 2 0 no 0.653 0 9
2 112 PHE QE 25 no 20.0 89.6 0.001 0.001 0.000 1 0 no 0.038 0 0
2 115 PHE QD 24 no 80.0 99.8 0.735 0.737 0.002 1 0 no 0.106 0 0
stop_
save_
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