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 |
|
|
485345 |
2k2e   |
15702 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.9
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 58.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9754.027
_Stereo_assign_list.Total_e_high_states 10128.983
_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 31 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 14 no 100.0 0.0 0.000 103.915 103.915 4 0 yes 7.851 40 40
1 58 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 2 no 75.0 4.5 24.296 538.405 514.109 14 4 yes 17.231 165 170
1 68 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 16 no 70.0 0.0 0.000 153.164 153.164 4 4 yes 7.122 76 78
1 75 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 23 no 100.0 0.0 0.000 42.334 42.334 2 0 yes 8.366 38 39
1 77 PRO QD 9 no 80.0 5.5 70.307 1279.272 1208.965 6 2 yes 29.384 77 77
1 78 GLU QB 13 no 100.0 0.0 0.000 50.760 50.760 4 0 yes 6.812 39 39
1 112 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QD 3 no 70.0 2.0 37.353 1890.097 1852.745 12 4 yes 23.840 180 180
1 114 MET QG 4 no 100.0 7.7 45.226 590.591 545.364 10 2 yes 21.433 140 140
1 115 GLY QA 21 no 0.0 0.0 0.000 365.488 365.488 2 0 yes 14.222 40 40
1 116 VAL QG 7 yes 100.0 29.0 101.202 349.221 248.019 7 1 yes 13.884 115 120
1 119 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ARG QG 5 yes 100.0 9.2 13.373 145.028 131.655 9 0 yes 10.405 67 79
1 130 TYR QD 19 no 100.0 0.0 0.000 0.106 0.106 2 0 no 0.436 0 0
1 134 MET QG 8 no 0.0 0.0 0.000 24.836 24.836 6 2 yes 3.322 40 40
1 136 GLU QG 1 no 60.0 0.7 25.521 3902.846 3877.325 22 4 yes 22.878 356 360
1 137 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 138 ARG QG 6 no 95.0 13.5 48.263 358.474 310.212 9 1 yes 15.462 67 82
1 139 ARG QB 12 no 100.0 0.0 0.000 225.758 225.758 4 0 yes 13.055 40 40
1 150 SER QB 11 no 0.0 0.0 0.000 27.795 27.795 4 0 yes 5.927 35 39
1 152 GLU QG 10 no 60.0 11.6 9.415 80.851 71.437 5 0 yes 8.202 68 72
1 158 HIS QB 17 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.494 0 0
stop_
save_
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