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 |
|
|
558358 |
2m0s   |
18822 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0s
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 1
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.462
_Stereo_assign_list.Total_e_high_states 50.115
_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 ASP QB 9 no 100.0 99.9 0.055 0.055 0.000 6 2 no 0.009 0 0
1 2 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLY QA 15 no 90.0 34.1 0.006 0.018 0.012 4 0 no 0.126 0 0
1 4 MET QB 8 no 100.0 98.9 1.746 1.766 0.020 6 2 no 0.127 0 0
1 4 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 4 no 100.0 99.3 6.872 6.922 0.049 7 3 no 0.189 0 0
1 6 VAL QG 1 no 80.0 3.7 0.000 0.003 0.003 8 1 no 0.112 0 0
1 8 TYR QB 21 no 100.0 98.0 1.724 1.760 0.036 3 1 no 0.150 0 0
1 8 TYR QD 12 no 100.0 99.9 14.242 14.250 0.007 5 2 no 0.096 0 0
1 9 LEU QB 2 no 100.0 98.9 1.975 1.996 0.021 7 1 no 0.156 0 0
1 11 LEU QB 7 no 100.0 98.7 2.085 2.113 0.028 6 0 no 0.117 0 0
1 12 LEU QB 14 no 100.0 96.3 0.110 0.114 0.004 4 0 no 0.064 0 0
1 15 PHE QB 6 no 100.0 95.9 0.268 0.280 0.011 6 0 no 0.097 0 0
1 15 PHE QD 31 no 90.0 92.0 2.520 2.740 0.219 1 0 yes 1.481 1 1
1 16 LYS QB 26 no 100.0 99.8 3.023 3.031 0.007 2 0 no 0.139 0 0
1 16 LYS QD 19 no 100.0 99.9 2.897 2.901 0.004 3 0 no 0.097 0 0
1 17 VAL QG 5 no 80.0 98.0 0.064 0.066 0.001 6 0 no 0.063 0 0
1 18 ARG QB 25 no 30.0 93.3 0.059 0.063 0.004 2 0 no 0.122 0 0
1 18 ARG QD 17 no 60.0 100.0 1.220 1.221 0.000 4 2 no 0.051 0 0
1 18 ARG QG 10 no 10.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0
1 19 PRO QB 18 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.061 0 0
1 19 PRO QD 3 no 100.0 0.0 0.000 0.011 0.011 7 3 no 0.321 0 0
1 19 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 PHE QB 13 no 100.0 67.8 0.017 0.025 0.008 4 0 no 0.124 0 0
1 24 GLY QA 11 no 100.0 99.9 2.615 2.617 0.002 5 2 no 0.092 0 0
1 25 LEU QB 24 no 100.0 100.0 0.788 0.788 0.000 2 0 no 0.000 0 0
1 26 LEU QB 20 no 100.0 99.9 2.573 2.576 0.003 3 1 no 0.152 0 0
1 26 LEU QD 16 no 90.0 100.0 4.679 4.679 0.000 4 1 no 0.043 0 0
1 27 LEU QB 23 no 80.0 93.0 0.111 0.119 0.008 2 0 no 0.289 0 0
1 27 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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