NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377608 |
1gbr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gbr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 29
_Stereo_assign_list.Total_e_low_states 1.481
_Stereo_assign_list.Total_e_high_states 26.161
_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 10 MET QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.008 0 0
1 11 GLU QB 19 no 100.0 98.4 2.609 2.651 0.043 5 0 no 0.395 0 0
1 16 TYR QB 13 no 100.0 99.8 1.260 1.263 0.003 8 0 no 0.105 0 0
1 23 ASP QB 15 no 100.0 95.2 1.404 1.475 0.071 7 0 no 0.258 0 0
1 27 SER QB 8 no 65.5 73.2 0.516 0.704 0.189 10 0 no 0.495 0 0
1 30 ARG QB 3 no 100.0 99.8 1.473 1.476 0.003 13 0 no 0.107 0 0
1 32 ASP QB 2 no 100.0 86.3 0.380 0.440 0.060 14 0 no 0.314 0 0
1 38 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 42 ASP QB 18 no 82.8 12.5 0.009 0.070 0.061 6 0 no 0.493 0 0
1 44 ASN QB 14 no 100.0 93.6 0.977 1.044 0.067 7 0 no 0.365 0 0
1 45 TRP QB 7 no 100.0 99.7 4.402 4.415 0.014 10 0 no 0.171 0 0
1 46 TYR QB 4 no 100.0 98.3 1.808 1.839 0.031 12 0 no 0.229 0 0
1 50 LEU QB 17 no 100.0 100.0 0.230 0.230 0.000 6 0 no 0.000 0 0
1 51 ASN QB 6 no 100.0 97.1 2.013 2.073 0.060 10 0 no 0.244 0 0
1 53 LYS QB 5 no 100.0 99.0 2.680 2.706 0.026 11 0 no 0.140 0 0
1 56 PHE QB 11 no 17.2 59.0 0.003 0.005 0.002 8 0 no 0.119 0 0
1 58 PRO QB 22 no 100.0 98.8 1.779 1.801 0.022 1 0 no 0.219 0 0
1 58 PRO QD 20 no 100.0 89.6 1.889 2.109 0.220 4 0 no 0.498 0 0
1 58 PRO QG 21 no 100.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0
1 60 ASN QB 10 yes 100.0 50.6 0.163 0.322 0.159 8 0 no 0.429 0 0
1 61 TYR QB 1 no 100.0 71.9 0.624 0.869 0.244 14 0 no 0.426 0 0
1 65 LYS QB 9 no 100.0 52.6 0.229 0.435 0.206 8 0 no 0.459 0 0
stop_
save_
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