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 |
|
|
620612 |
5ug5   |
30226 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ug5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 30.8
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 19.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 47.425
_Stereo_assign_list.Total_e_high_states 76.760
_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 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 2 ARG QB 6 no 75.0 44.4 2.271 5.114 2.843 17 2 yes 4.698 7 17
1 2 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 ASP QB 15 no 90.0 91.8 0.095 0.103 0.008 11 0 no 0.297 0 0
1 4 GLU QB 9 no 85.0 16.7 0.014 0.083 0.069 14 4 no 0.300 0 0
1 4 GLU QG 21 no 50.0 47.6 0.059 0.125 0.065 8 4 no 0.649 0 1
1 5 CYS QB 14 no 100.0 89.4 0.217 0.243 0.026 12 1 no 0.363 0 0
1 6 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 SER QB 17 no 55.0 12.1 0.130 1.073 0.944 10 1 yes 1.465 11 12
1 8 ASN QB 11 yes 75.0 29.8 5.623 18.865 13.242 14 6 yes 4.017 22 24
1 8 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 PRO QB 8 no 60.0 46.5 0.864 1.856 0.992 16 8 no 0.957 0 16
1 9 PRO QD 12 yes 80.0 18.8 0.225 1.193 0.968 14 11 no 0.957 0 17
1 9 PRO QG 16 no 100.0 96.4 0.516 0.535 0.019 11 7 no 0.157 0 0
1 11 CYS QB 4 yes 100.0 81.6 3.195 3.917 0.722 18 4 no 0.083 0 0
1 12 ARG QB 1 yes 100.0 92.9 3.135 3.374 0.239 35 13 no 0.608 0 6
1 12 ARG QD 3 yes 75.0 28.1 7.624 27.168 19.544 19 10 yes 4.944 24 33
1 12 ARG QG 2 yes 90.0 67.6 0.517 0.765 0.247 31 14 no 0.896 0 2
1 13 TYR QB 13 yes 95.0 79.7 0.444 0.557 0.113 12 0 no 0.524 0 1
1 14 ASN QB 10 no 70.0 3.3 0.002 0.075 0.073 14 6 no 0.417 0 0
1 14 ASN QD 23 no 65.0 100.0 0.094 0.094 0.000 6 6 no 0.000 0 0
1 15 ASN QB 5 yes 85.0 23.5 2.082 8.851 6.770 18 5 yes 1.716 46 76
1 15 ASN QD 24 no 100.0 90.3 1.565 1.733 0.167 4 3 no 0.828 0 6
1 17 HIS QB 19 no 20.0 40.3 0.013 0.031 0.019 8 0 no 0.331 0 0
1 18 VAL QG 7 no 70.0 65.1 0.649 0.997 0.348 17 4 no 0.828 0 6
1 19 CYS QB 22 no 25.0 5.8 0.000 0.008 0.008 6 0 no 0.241 0 0
stop_
save_
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