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 |
|
|
606245 |
5l3n   |
34002 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l3n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.219
_Stereo_assign_list.Total_e_high_states 122.373
_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 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 3 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 4 PRO QB 63 no 100.0 100.0 0.449 0.449 0.000 4 0 no 0.021 0 0
1 4 PRO QD 20 no 100.0 100.0 0.953 0.953 0.000 12 2 no 0.025 0 0
1 6 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 8 LEU QB 6 no 100.0 99.9 3.206 3.209 0.004 25 8 no 0.110 0 0
1 8 LEU QD 9 no 90.0 0.0 0.000 0.013 0.013 20 4 no 0.189 0 0
1 9 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 11 GLY QA 38 no 100.0 100.0 0.614 0.614 0.000 7 4 no 0.008 0 0
1 12 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 13 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 LEU QD 1 no 100.0 99.9 40.751 40.803 0.052 63 17 no 0.276 0 0
1 14 VAL QG 2 no 100.0 100.0 48.090 48.102 0.012 41 13 no 0.189 0 0
1 15 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 17 LEU QB 8 no 100.0 100.0 2.200 2.200 0.000 21 7 no 0.012 0 0
1 17 LEU QD 5 no 100.0 0.0 0.000 0.038 0.038 30 12 no 0.259 0 0
1 18 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.050 0 0
1 18 GLN QG 15 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.027 0 0
1 19 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 7 no 85.0 0.0 0.000 0.015 0.015 24 4 no 0.143 0 0
1 21 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 22 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PHE QB 14 no 100.0 100.0 1.105 1.105 0.000 14 2 no 0.000 0 0
1 27 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 28 PHE QB 19 no 100.0 99.1 1.550 1.564 0.013 12 0 no 0.187 0 0
1 29 ASN QB 33 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.073 0 0
1 30 ARG QB 18 no 15.0 0.0 0.000 0.002 0.002 12 0 no 0.068 0 0
1 31 PRO QB 49 no 100.0 99.6 0.789 0.792 0.003 5 0 no 0.093 0 0
1 31 PRO QG 58 no 100.0 100.0 1.385 1.385 0.000 4 0 no 0.041 0 0
1 33 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.054 0 0
1 34 ARG QB 32 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 35 VAL QG 26 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.129 0 0
1 36 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 38 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 39 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 41 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 44 ILE QG 3 no 100.0 100.0 4.537 4.538 0.001 30 5 no 0.073 0 0
1 45 VAL QG 10 no 100.0 0.0 0.000 0.006 0.006 20 6 no 0.174 0 0
1 46 GLU QB 23 no 100.0 99.9 1.024 1.024 0.001 10 0 no 0.039 0 0
1 46 GLU QG 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.064 0 0
1 47 GLU QB 16 no 100.0 100.0 2.161 2.162 0.000 14 3 no 0.045 0 0
1 47 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 48 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 49 CYS QB 12 no 100.0 100.0 0.693 0.693 0.000 16 5 no 0.008 0 0
1 50 PHE QB 28 no 100.0 100.0 1.117 1.117 0.000 9 0 no 0.019 0 0
1 51 ARG QB 22 no 100.0 99.8 0.866 0.867 0.002 12 4 no 0.091 0 0
1 51 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 51 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 52 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 53 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 54 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 29 no 100.0 99.4 5.932 5.966 0.034 9 2 no 0.269 0 0
1 55 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QB 25 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.063 0 0
1 58 LEU QD 4 no 100.0 0.0 0.000 0.002 0.002 30 8 no 0.192 0 0
1 59 GLU QB 13 no 100.0 99.8 2.977 2.982 0.005 14 0 no 0.117 0 0
1 59 GLU QG 21 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.097 0 0
1 61 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 65 PRO QD 30 no 100.0 99.9 1.755 1.757 0.002 8 0 no 0.087 0 0
1 67 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
stop_
save_
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