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 |
|
|
368821 |
1ayj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ayj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.090
_Stereo_assign_list.Total_e_high_states 21.132
_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 3 LEU QB 2 no 100.0 99.8 1.678 1.680 0.003 15 0 no 0.079 0 0
1 3 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 CYS QB 32 no 100.0 99.8 2.464 2.469 0.006 3 1 no 0.171 0 0
1 5 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 8 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.116 0 0
1 6 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 7 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.039 0 0
1 9 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 TRP QB 18 no 10.0 99.5 0.001 0.001 0.000 6 0 no 0.010 0 0
1 13 GLY QA 39 no 5.0 90.7 0.004 0.005 0.000 2 0 no 0.054 0 0
1 14 VAL QG 17 no 100.0 100.0 0.009 0.009 0.000 7 2 no 0.253 0 0
1 15 CYS QB 16 no 100.0 97.9 0.179 0.183 0.004 7 1 no 0.247 0 0
1 16 GLY QA 47 no 50.0 69.0 0.013 0.019 0.006 1 1 no 0.225 0 0
1 17 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 ASN QB 38 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.106 0 0
1 18 ASN QD 28 no 100.0 54.0 0.006 0.011 0.005 3 0 no 0.298 0 0
1 19 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 20 no 100.0 100.0 0.189 0.189 0.000 5 0 no 0.000 0 0
1 22 LYS QG 24 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 23 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QD 27 no 100.0 100.0 0.931 0.931 0.000 3 0 no 0.016 0 0
1 24 GLN QE 14 no 95.0 100.0 0.126 0.126 0.000 8 2 no 0.000 0 0
1 25 CYS QB 5 no 100.0 99.7 0.802 0.805 0.002 13 2 no 0.052 0 0
1 27 ASN QB 7 no 20.0 98.8 0.003 0.003 0.000 12 4 no 0.019 0 0
1 27 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 LEU QB 36 no 95.0 99.5 0.052 0.052 0.000 2 0 no 0.033 0 0
1 28 LEU QD 1 no 100.0 100.0 0.659 0.659 0.000 16 5 no 0.000 0 0
1 29 GLU QB 10 no 100.0 100.0 0.595 0.595 0.000 10 1 no 0.021 0 0
1 29 GLU QG 13 no 100.0 99.9 1.312 1.313 0.002 8 1 no 0.075 0 0
1 30 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 32 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLY QA 6 no 100.0 100.0 4.836 4.837 0.001 12 3 no 0.086 0 0
1 36 CYS QB 31 no 30.0 94.7 0.063 0.066 0.003 3 1 no 0.247 0 0
1 38 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.057 0 0
1 40 PHE QB 25 no 100.0 99.8 0.415 0.416 0.001 3 0 no 0.049 0 0
1 41 PRO QB 22 no 75.0 100.0 1.875 1.875 0.000 4 0 no 0.035 0 0
1 41 PRO QD 19 no 10.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 41 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 HIS QB 15 yes 100.0 95.9 0.271 0.283 0.011 7 1 no 0.253 0 0
1 44 LYS QB 43 no 35.0 86.4 0.010 0.011 0.002 1 0 no 0.108 0 0
1 46 ILE QG 9 no 50.0 100.0 0.020 0.020 0.000 10 0 no 0.000 0 0
1 47 CYS QB 4 no 100.0 99.9 1.417 1.419 0.001 13 1 no 0.086 0 0
1 49 PHE QB 21 no 100.0 81.7 0.067 0.082 0.015 5 2 no 0.138 0 0
1 50 PRO QD 3 no 100.0 99.6 2.749 2.759 0.010 14 2 no 0.138 0 0
1 51 CYS QB 30 no 95.0 98.0 0.294 0.300 0.006 3 1 no 0.171 0 0
stop_
save_
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