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 |
|
|
484142 |
2g57   |
7001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g57
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 27.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.714
_Stereo_assign_list.Total_e_high_states 36.257
_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 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 2 LYS QD 28 no 60.0 56.3 0.005 0.009 0.004 3 2 no 0.117 0 0
1 2 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 LYS QG 27 no 50.0 42.9 0.003 0.007 0.004 3 2 no 0.117 0 0
1 5 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 SER QB 9 no 60.0 63.6 0.456 0.717 0.261 9 1 yes 1.388 1 1
1 7 HIS QB 16 no 60.0 64.2 0.912 1.422 0.509 7 3 no 0.557 0 1
1 8 TRP QB 2 yes 100.0 86.3 6.482 7.515 1.033 12 1 yes 0.722 0 18
1 9 GLN QB 4 no 20.0 24.6 0.007 0.027 0.020 12 4 no 0.233 0 0
1 9 GLN QE 15 no 100.0 89.6 3.775 4.215 0.440 8 5 no 0.233 0 0
1 9 GLN QG 22 no 80.0 64.2 0.006 0.009 0.003 5 4 no 0.169 0 0
1 10 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 GLN QE 10 no 100.0 94.6 2.592 2.740 0.147 9 3 no 0.557 0 2
1 10 GLN QG 7 no 40.0 31.7 0.250 0.790 0.540 10 5 yes 0.968 0 8
1 11 GLN QB 18 no 80.0 86.5 0.008 0.010 0.001 6 2 no 0.000 0 0
1 11 GLN QE 26 no 40.0 55.7 0.087 0.157 0.069 3 2 no 0.685 0 1
1 11 GLN QG 6 yes 80.0 56.0 0.894 1.598 0.704 10 5 yes 1.447 2 5
1 12 SER QB 5 no 100.0 63.1 3.863 6.119 2.256 10 4 yes 2.217 5 11
1 13 TYR QB 1 no 100.0 90.2 2.725 3.019 0.295 14 2 no 0.962 0 4
1 14 LEU QB 19 no 80.0 76.3 0.225 0.295 0.070 5 2 no 0.511 0 2
1 14 LEU QD 3 no 60.0 90.9 0.166 0.182 0.017 12 2 no 0.331 0 0
1 15 ASP QB 17 no 40.0 2.2 0.040 1.834 1.794 6 1 yes 1.393 2 3
1 17 GLY QA 25 no 20.0 5.3 0.007 0.142 0.135 3 0 no 0.857 0 2
1 18 ILE QG 8 yes 80.0 85.1 0.341 0.401 0.060 9 0 no 0.740 0 1
1 19 HIS QB 14 no 100.0 31.1 0.089 0.285 0.196 8 2 no 0.484 0 0
1 21 GLY QA 13 yes 90.0 74.4 3.005 4.040 1.035 8 2 yes 1.750 4 4
1 27 PRO QB 21 no 100.0 99.9 0.299 0.299 0.000 5 4 no 0.000 0 0
1 27 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 27 PRO QG 11 no 90.0 71.4 0.304 0.425 0.122 9 5 yes 1.101 1 1
stop_
save_
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