NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
416482 |
2dk1   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dk1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 27.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.345
_Stereo_assign_list.Total_e_high_states 52.436
_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 7 GLY QA 12 no 100.0 96.2 2.322 2.413 0.091 14 1 no 0.321 0 0
1 9 TRP QB 7 no 100.0 94.1 2.790 2.965 0.175 17 4 no 0.000 0 0
1 10 VAL QG 4 no 100.0 100.0 6.906 6.907 0.001 20 0 no 0.048 0 0
1 11 GLU QB 10 no 100.0 100.0 1.792 1.792 0.000 15 0 no 0.029 0 0
1 11 GLU QG 3 no 100.0 99.8 0.771 0.772 0.001 21 5 no 0.048 0 0
1 12 GLY QA 22 yes 100.0 99.9 0.114 0.114 0.000 9 2 no 0.028 0 0
1 13 ILE QG 13 no 100.0 99.8 5.138 5.149 0.011 14 4 no 0.120 0 0
1 16 GLU QB 24 no 70.0 100.0 0.172 0.172 0.000 8 1 no 0.000 0 0
1 17 GLY QA 17 no 100.0 99.5 2.135 2.145 0.010 12 4 no 0.120 0 0
1 18 TYR QB 29 yes 100.0 100.0 0.256 0.256 0.000 6 0 no 0.000 0 0
1 19 HIS QB 21 no 100.0 99.2 0.519 0.523 0.004 10 4 no 0.094 0 0
1 20 TYR QB 28 no 100.0 100.0 0.078 0.078 0.000 6 0 no 0.464 0 0
1 21 TYR QB 25 no 10.0 100.0 0.003 0.003 0.000 8 2 no 0.000 0 0
1 24 LEU QB 20 no 100.0 100.0 0.321 0.321 0.000 10 4 no 0.000 0 0
1 24 LEU QD 1 no 100.0 99.8 12.101 12.122 0.020 26 4 no 0.115 0 0
1 25 ILE QG 5 no 100.0 100.0 0.197 0.197 0.000 18 1 no 0.015 0 0
1 26 SER QB 18 no 100.0 99.7 0.068 0.069 0.000 11 0 no 0.278 0 0
1 27 GLY QA 23 no 100.0 93.9 0.194 0.206 0.013 8 0 no 0.163 0 0
1 30 GLN QB 30 no 95.0 100.0 0.280 0.280 0.000 5 0 no 0.000 0 0
1 30 GLN QE 8 yes 100.0 52.0 1.556 2.991 1.435 17 10 no 0.411 0 0
1 30 GLN QG 9 no 100.0 96.5 4.140 4.290 0.150 16 6 no 0.049 0 0
1 31 TRP QB 14 yes 100.0 99.9 0.952 0.953 0.001 14 5 no 0.105 0 0
1 32 GLU QG 15 no 60.0 23.2 0.002 0.011 0.008 14 6 no 0.126 0 0
1 33 LYS QB 6 yes 100.0 100.0 1.130 1.130 0.000 17 3 no 0.027 0 0
1 33 LYS QG 2 no 100.0 95.8 0.946 0.988 0.041 22 8 no 0.031 0 0
1 34 PRO QB 19 yes 100.0 100.0 2.521 2.521 0.000 11 2 no 0.026 0 0
1 34 PRO QD 11 no 50.0 4.6 0.003 0.057 0.054 15 11 no 0.434 0 0
1 34 PRO QG 27 no 100.0 100.0 0.990 0.990 0.000 7 4 no 0.000 0 0
1 36 GLY QA 34 no 60.0 32.3 0.011 0.034 0.023 4 0 no 0.382 0 0
1 37 PHE QB 16 yes 100.0 79.7 0.202 0.253 0.051 13 9 no 0.434 0 0
1 38 GLN QB 32 no 75.0 47.5 0.032 0.067 0.035 5 2 no 0.551 0 3
1 38 GLN QE 36 yes 100.0 100.0 0.132 0.132 0.000 3 2 no 0.000 0 0
1 40 ASP QB 35 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 LEU QB 31 no 85.0 84.6 0.022 0.026 0.004 5 2 no 0.438 0 0
1 41 LEU QD 26 yes 95.0 92.6 0.136 0.147 0.011 7 2 no 0.465 0 0
1 42 LYS QB 37 yes 85.0 84.9 1.148 1.352 0.204 2 0 yes 1.385 2 3
1 42 LYS QG 33 no 10.0 95.3 0.012 0.012 0.001 4 0 no 0.090 0 0
stop_
save_
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