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 |
|
|
573743 |
2mij   |
19683 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mij
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 4.750
_Stereo_assign_list.Total_e_high_states 51.823
_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 1 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLY QA 21 no 100.0 100.0 0.054 0.054 0.000 5 0 no 0.270 0 0
1 4 LYS QG 13 yes 100.0 29.4 0.139 0.474 0.335 8 0 no 0.350 0 0
1 6 GLN QB 16 no 20.0 70.4 0.209 0.296 0.088 7 0 no 0.247 0 0
1 6 GLN QG 25 no 80.0 83.4 1.126 1.349 0.224 3 0 yes 1.179 1 1
1 10 LEU QB 9 no 100.0 93.9 4.124 4.391 0.267 10 2 no 0.421 0 0
1 10 LEU QD 2 no 100.0 83.7 3.534 4.219 0.686 22 6 no 0.456 0 0
1 12 LEU QB 11 no 100.0 94.4 1.151 1.219 0.069 9 0 no 0.316 0 0
1 13 GLN QB 12 no 93.3 89.3 0.983 1.100 0.117 8 0 no 0.769 0 2
1 13 GLN QE 31 no 100.0 99.7 2.720 2.727 0.008 1 0 no 0.208 0 0
1 13 GLN QG 20 no 73.3 48.7 0.112 0.231 0.118 5 0 no 0.408 0 0
1 14 CYS QB 30 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.189 0 0
1 18 GLY QA 15 no 80.0 31.5 0.041 0.129 0.088 7 0 no 0.940 0 1
1 20 ILE QG 14 no 100.0 99.0 2.595 2.622 0.027 7 0 no 0.293 0 0
1 21 GLY QA 19 no 100.0 33.2 0.011 0.033 0.022 5 0 no 0.374 0 0
1 22 CYS QB 24 no 100.0 0.0 0.000 0.048 0.048 4 0 no 0.786 0 1
1 23 GLY QA 23 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.216 0 0
1 27 VAL QG 8 no 100.0 91.3 1.854 2.032 0.178 13 4 no 0.749 0 2
1 29 CYS QB 17 no 93.3 25.7 0.085 0.332 0.247 6 0 no 0.467 0 0
1 30 GLN QB 22 no 100.0 10.0 0.002 0.024 0.021 5 1 no 0.162 0 0
1 31 ASN QB 1 no 100.0 84.1 3.499 4.159 0.660 23 13 no 0.609 0 4
1 31 ASN QD 5 no 100.0 93.6 3.223 3.442 0.219 15 12 no 0.395 0 0
1 32 TYR QB 3 no 100.0 99.4 1.866 1.878 0.011 17 4 no 0.203 0 0
1 33 ARG QB 4 no 100.0 90.7 4.791 5.280 0.488 16 4 no 0.871 0 8
1 33 ARG QD 18 no 80.0 83.1 1.380 1.662 0.281 6 3 no 0.694 0 2
1 34 GLN QB 10 no 100.0 91.8 2.765 3.013 0.248 9 0 no 0.445 0 0
1 34 GLN QE 28 no 100.0 99.6 4.474 4.492 0.018 2 0 no 0.186 0 0
1 35 PHE QB 6 no 100.0 96.5 4.799 4.971 0.172 13 0 no 0.310 0 0
1 36 CYS QB 7 no 100.0 95.2 1.465 1.539 0.074 13 1 no 0.342 0 0
1 37 ARG QB 27 no 46.7 75.7 0.053 0.070 0.017 2 0 no 0.270 0 0
1 37 ARG QG 26 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.249 0 0
stop_
save_
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