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 |
|
|
567799 |
2m1j   |
18865 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.1
_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 0.349
_Stereo_assign_list.Total_e_high_states 53.540
_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 ARG QB 30 no 20.0 78.6 0.004 0.006 0.001 2 0 no 0.122 0 0
1 4 HIS QB 29 no 70.0 100.0 0.794 0.795 0.000 2 0 no 0.056 0 0
1 5 LEU QD 2 no 100.0 99.9 2.852 2.853 0.002 20 5 no 0.075 0 0
1 6 GLY QA 22 no 40.0 100.0 0.029 0.029 0.000 5 2 no 0.009 0 0
1 7 GLY QA 28 no 75.0 62.5 0.023 0.037 0.014 2 0 no 0.199 0 0
1 8 CYS QB 15 no 100.0 93.7 0.172 0.183 0.012 7 0 no 0.174 0 0
1 9 TRP QB 4 no 100.0 94.8 0.187 0.198 0.010 18 4 no 0.150 0 0
1 10 LEU QB 17 no 65.0 69.8 0.041 0.058 0.018 6 0 no 0.214 0 0
1 10 LEU QD 32 no 25.0 100.0 0.137 0.137 0.000 2 1 no 0.009 0 0
1 12 ILE QG 20 no 100.0 100.0 0.142 0.142 0.000 5 0 no 0.000 0 0
1 13 VAL QG 10 no 100.0 100.0 4.863 4.864 0.000 8 0 no 0.041 0 0
1 14 CYS QB 3 no 100.0 84.5 0.043 0.051 0.008 18 2 no 0.236 0 0
1 15 VAL QG 1 no 100.0 99.9 14.367 14.387 0.020 23 3 no 0.167 0 0
1 16 LEU QB 12 no 100.0 100.0 0.049 0.049 0.000 8 2 no 0.000 0 0
1 16 LEU QD 19 no 100.0 99.9 1.441 1.442 0.001 6 3 no 0.071 0 0
1 19 SER QB 21 no 100.0 99.6 3.940 3.957 0.017 5 1 no 0.258 0 0
1 20 GLN QB 7 no 100.0 98.4 0.773 0.785 0.013 9 2 no 0.166 0 0
1 20 GLN QE 14 yes 100.0 98.3 1.139 1.159 0.020 8 3 no 0.243 0 0
1 20 GLN QG 5 no 100.0 99.7 2.800 2.807 0.007 14 3 no 0.152 0 0
1 21 LEU QB 25 no 100.0 100.0 0.167 0.167 0.000 3 1 no 0.000 0 0
1 21 LEU QD 13 no 100.0 99.7 13.994 14.034 0.041 8 3 no 0.212 0 0
1 22 SER QB 8 no 30.0 86.7 0.541 0.625 0.083 9 3 no 0.305 0 0
1 23 SER QB 18 no 90.0 99.5 0.491 0.494 0.003 6 2 no 0.141 0 0
1 24 VAL QG 6 no 100.0 98.7 0.644 0.653 0.009 12 1 no 0.288 0 0
1 25 LYS QB 23 no 95.0 99.9 1.238 1.239 0.001 4 1 no 0.116 0 0
1 25 LYS QD 27 no 100.0 98.8 0.124 0.125 0.002 2 0 no 0.127 0 0
1 25 LYS QG 24 no 95.0 100.0 0.723 0.723 0.000 3 0 no 0.000 0 0
1 27 ARG QB 16 no 100.0 98.8 0.288 0.291 0.004 7 2 no 0.244 0 0
1 27 ARG QG 11 no 95.0 96.7 0.153 0.158 0.005 8 2 no 0.244 0 0
1 28 GLY QA 31 no 100.0 93.5 0.745 0.796 0.052 2 1 no 0.305 0 0
1 29 ILE QG 9 no 95.0 97.0 0.289 0.298 0.009 9 7 no 0.152 0 0
1 30 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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