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 |
|
|
399578 |
1u86   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u86
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 11.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.121
_Stereo_assign_list.Total_e_high_states 69.354
_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 2 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 17 no 60.0 45.6 0.016 0.035 0.019 11 0 no 0.517 0 1
1 6 LYS QB 4 no 100.0 99.5 3.210 3.226 0.016 17 4 no 0.183 0 0
1 6 LYS QG 37 no 50.0 94.4 0.001 0.001 0.000 2 0 no 0.041 0 0
1 7 PRO QB 24 no 85.0 96.4 0.064 0.066 0.002 8 2 no 0.099 0 0
1 7 PRO QD 3 no 100.0 99.9 4.662 4.668 0.007 18 9 no 0.135 0 0
1 7 PRO QG 11 yes 100.0 100.0 0.969 0.969 0.000 15 6 no 0.042 0 0
1 8 PHE QB 28 no 100.0 99.9 4.790 4.794 0.004 6 5 no 0.100 0 0
1 9 GLN QB 20 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 9 GLN QE 31 no 55.0 100.0 0.034 0.034 0.000 5 4 no 0.000 0 0
1 9 GLN QG 12 no 10.0 22.1 0.001 0.004 0.003 14 8 no 0.229 0 0
1 10 CYS QB 23 no 100.0 99.9 2.094 2.097 0.003 8 1 no 0.095 0 0
1 12 TRP QB 32 no 100.0 99.9 3.845 3.848 0.003 4 0 no 0.104 0 0
1 13 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 PRO QD 26 no 100.0 100.0 0.294 0.294 0.000 6 0 no 0.009 0 0
1 15 CYS QB 16 no 100.0 100.0 2.583 2.583 0.001 12 1 no 0.054 0 0
1 16 ASP QB 29 no 100.0 93.3 0.446 0.478 0.032 5 0 no 0.199 0 0
1 17 ARG QB 35 no 100.0 99.7 2.750 2.759 0.009 3 0 no 0.127 0 0
1 17 ARG QD 34 yes 100.0 99.9 0.267 0.267 0.000 4 1 no 0.058 0 0
1 17 ARG QG 19 yes 100.0 100.0 0.392 0.392 0.000 10 0 no 0.010 0 0
1 18 SER QB 15 no 80.0 86.0 0.069 0.081 0.011 12 0 no 0.280 0 0
1 19 PHE QB 10 no 100.0 99.9 0.027 0.027 0.000 15 4 no 0.312 0 0
1 20 SER QB 27 yes 100.0 98.9 0.421 0.426 0.005 6 1 no 0.042 0 0
1 21 ARG QB 5 no 100.0 99.6 0.319 0.320 0.001 17 7 no 0.095 0 0
1 21 ARG QD 9 no 80.0 30.3 0.255 0.841 0.586 16 8 yes 1.037 1 4
1 21 ARG QG 8 yes 95.0 96.6 0.420 0.435 0.015 16 8 no 0.298 0 0
1 23 ASP QB 22 no 95.0 80.0 0.043 0.054 0.011 9 0 no 0.324 0 0
1 24 HIS QB 13 no 100.0 96.2 0.240 0.249 0.009 13 4 no 0.312 0 0
1 25 LEU QB 2 no 100.0 98.3 0.852 0.867 0.015 20 7 no 0.151 0 0
1 25 LEU QD 1 no 100.0 100.0 30.551 30.564 0.013 37 12 no 0.099 0 0
1 27 LEU QB 21 no 65.0 86.2 0.042 0.049 0.007 9 0 no 0.299 0 0
1 28 HIS QB 7 no 100.0 89.8 0.087 0.097 0.010 16 0 no 0.113 0 0
1 29 ARG QB 30 no 100.0 99.4 3.995 4.020 0.026 5 2 no 0.151 0 0
1 29 ARG QD 18 no 100.0 99.3 0.387 0.390 0.003 11 4 no 0.127 0 0
1 29 ARG QG 33 no 100.0 96.3 0.380 0.395 0.015 4 1 no 0.151 0 0
1 30 LYS QB 41 no 70.0 51.4 0.250 0.486 0.236 1 0 yes 1.011 1 14
1 30 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ARG QB 39 no 50.0 71.7 0.015 0.021 0.006 1 0 no 0.259 0 0
1 31 ARG QG 36 no 90.0 87.0 0.016 0.018 0.002 2 0 no 0.350 0 0
1 32 HIS QB 6 no 100.0 99.4 2.391 2.406 0.015 16 0 no 0.195 0 0
1 33 MET QG 14 no 100.0 99.1 1.044 1.054 0.009 12 0 no 0.174 0 0
1 35 VAL QG 25 no 85.0 28.2 0.010 0.036 0.026 6 0 no 0.336 0 0
stop_
save_
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