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 |
|
|
638201 |
6gse   |
34285 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gse
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.204
_Stereo_assign_list.Total_e_high_states 73.060
_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 16 LEU QB 16 no 100.0 100.0 6.826 6.827 0.001 11 0 no 0.057 0 0
1 22 TYR QB 9 no 100.0 97.6 0.610 0.625 0.015 14 0 no 0.166 0 0
1 23 LEU QB 15 no 100.0 99.7 1.750 1.756 0.006 11 0 no 0.125 0 0
1 24 ARG QB 12 no 100.0 99.7 1.031 1.034 0.003 12 0 no 0.082 0 0
1 26 VAL QG 5 no 100.0 99.9 7.992 7.997 0.005 18 0 no 0.099 0 0
1 28 GLY QA 29 no 55.0 93.1 0.044 0.047 0.003 5 0 no 0.105 0 0
1 32 TYR QB 20 no 100.0 99.8 1.095 1.097 0.002 10 0 no 0.063 0 0
1 33 TRP QB 14 no 100.0 100.0 3.078 3.078 0.000 11 0 no 0.042 0 0
1 34 LEU QB 13 no 100.0 99.8 2.677 2.682 0.005 11 0 no 0.120 0 0
1 36 GLN QB 17 no 100.0 99.8 1.214 1.216 0.002 11 1 no 0.077 0 0
1 37 ILE QG 7 no 100.0 99.9 3.531 3.535 0.004 15 1 no 0.077 0 0
1 46 LYS QB 23 no 100.0 90.8 0.160 0.176 0.016 8 0 no 0.155 0 0
1 48 TRP QB 19 no 100.0 99.9 1.451 1.452 0.001 10 0 no 0.062 0 0
1 49 TRP QB 28 no 100.0 98.6 0.695 0.705 0.010 6 0 no 0.174 0 0
1 52 LYS QB 4 no 100.0 99.6 0.378 0.380 0.001 20 1 no 0.087 0 0
1 56 VAL QG 1 no 100.0 99.9 8.189 8.197 0.008 41 4 no 0.115 0 0
1 61 GLU QB 10 no 100.0 99.6 0.961 0.964 0.004 14 2 no 0.114 0 0
1 62 PHE QB 24 no 100.0 100.0 0.426 0.426 0.000 8 1 no 0.039 0 0
1 69 TYR QB 22 no 100.0 99.7 0.277 0.278 0.001 8 0 no 0.069 0 0
1 83 LEU QD 2 no 100.0 99.9 11.209 11.225 0.017 29 0 no 0.138 0 0
1 105 GLN QG 11 no 100.0 98.3 1.218 1.240 0.022 13 0 no 0.151 0 0
1 107 LEU QB 27 no 100.0 100.0 0.291 0.291 0.000 6 0 no 0.000 0 0
1 116 ILE QG 26 no 100.0 100.0 2.504 2.504 0.000 6 0 no 0.000 0 0
1 121 VAL QG 6 no 100.0 99.9 3.698 3.701 0.003 16 1 no 0.096 0 0
1 124 LEU QB 25 no 100.0 99.2 4.666 4.703 0.037 6 0 no 0.218 0 0
1 124 LEU QD 3 no 100.0 99.5 2.832 2.846 0.014 25 1 no 0.139 0 0
1 136 LEU QB 31 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.169 0 0
1 140 LEU QB 18 no 100.0 99.8 1.600 1.603 0.004 10 0 no 0.078 0 0
1 147 GLY QA 21 no 100.0 99.9 0.640 0.640 0.000 9 0 no 0.075 0 0
1 148 MET QB 30 no 100.0 100.0 1.371 1.371 0.000 4 0 no 0.049 0 0
1 148 MET QG 8 no 100.0 99.9 0.444 0.445 0.000 14 0 no 0.049 0 0
stop_
save_
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