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 |
|
|
449635 |
2p5j   |
7388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2p5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 87.665
_Stereo_assign_list.Total_e_high_states 111.863
_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 LEU QB 20 no 80.0 0.0 0.000 0.077 0.077 26 16 no 0.426 0 0
1 1 LEU QD 1 no 100.0 0.0 0.000 0.007 0.007 48 16 no 0.169 0 0
1 2 GLY QA 28 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.417 0 0
1 3 ARG QB 3 no 85.0 0.0 0.000 1.364 1.364 32 16 yes 1.447 10 24
1 3 ARG QD 14 no 75.0 0.0 0.000 0.839 0.839 30 16 no 0.802 0 4
1 3 ARG QG 13 no 75.0 0.0 0.000 2.476 2.476 30 16 no 0.877 0 7
1 3 ARG QH1 12 no 80.0 0.0 0.000 14.736 14.736 30 16 yes 1.738 157 206
1 3 ARG QH2 16 no 85.0 0.0 0.000 10.077 10.077 28 16 yes 1.197 81 114
1 4 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 26 0 no 0.061 0 0
1 5 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 6 ILE QG 22 no 100.0 0.0 0.000 0.004 0.004 22 0 no 0.085 0 0
1 7 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 8 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 26 0 no 0.003 0 0
1 9 TRP QB 24 no 100.0 0.0 0.000 0.011 0.011 18 0 no 0.191 0 0
1 10 ASP QB 31 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.254 0 0
1 11 GLY QA 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.039 0 0
1 12 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 26 0 no 0.000 0 0
1 13 TYR QB 23 no 20.0 0.0 0.000 0.022 0.022 22 8 no 0.231 0 0
1 13 TYR QD 26 no 100.0 99.8 12.098 12.127 0.029 18 8 no 0.372 0 0
1 13 TYR QE 25 no 100.0 100.0 12.100 12.103 0.003 18 8 no 0.128 0 0
1 14 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.012 0 0
1 15 ARG QB 2 no 75.0 0.0 0.000 0.382 0.382 32 16 yes 1.088 2 6
1 15 ARG QD 11 no 85.0 0.0 0.000 1.285 1.285 30 16 no 0.255 0 0
1 15 ARG QG 10 no 65.0 0.0 0.000 1.783 1.783 30 16 no 0.452 0 0
1 15 ARG QH1 9 no 25.0 0.0 0.000 13.190 13.190 30 16 yes 1.366 122 168
1 15 ARG QH2 8 no 85.0 0.0 0.000 9.818 9.818 30 16 yes 1.739 103 132
1 16 GLY QA 29 no 100.0 0.0 0.000 0.130 0.130 6 0 no 0.600 0 4
1 17 ARG QB 7 no 85.0 0.0 0.000 1.734 1.734 30 16 no 0.934 0 5
1 17 ARG QD 6 no 20.0 0.0 0.000 0.736 0.736 30 16 no 0.792 0 4
1 17 ARG QG 5 no 15.0 0.0 0.000 2.387 2.387 30 16 no 0.797 0 8
1 17 ARG QH1 4 no 20.0 0.0 0.000 16.587 16.587 30 16 yes 1.738 185 238
1 17 ARG QH2 15 no 25.0 0.0 0.000 9.938 9.938 28 16 yes 1.197 80 116
stop_
save_
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