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 |
|
|
549334 |
2lw9   |
18614 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.529
_Stereo_assign_list.Total_e_high_states 4.112
_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 ASN QB 34 no 0.0 0.0 0.000 0.529 0.529 4 0 yes 0.775 0 23
1 5 VAL QG 3 no 100.0 32.5 0.006 0.017 0.012 41 6 no 0.224 0 0
1 8 ILE QG 15 no 70.0 100.0 0.004 0.004 0.000 17 0 no 0.000 0 0
1 9 LEU QD 13 no 95.0 39.8 0.021 0.054 0.032 28 4 no 0.247 0 0
1 10 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 4 no 100.0 0.0 0.000 0.010 0.010 40 4 no 0.138 0 0
1 12 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QD 2 no 10.0 0.0 0.000 0.515 0.515 44 7 no 0.871 0 14
1 19 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QD 11 no 100.0 0.0 0.000 0.000 0.000 28 2 no 0.012 0 0
1 24 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LEU QD 6 no 100.0 0.0 0.000 0.003 0.003 39 4 no 0.131 0 0
1 31 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 SER QB 60 no 95.0 94.4 0.796 0.843 0.048 2 0 no 0.628 0 1
1 34 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 18 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 35 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LEU QD 9 no 45.0 16.4 0.001 0.009 0.007 32 6 no 0.163 0 0
1 40 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 ASN QB 27 no 0.0 0.0 0.000 0.231 0.231 4 0 no 0.574 0 5
2 5 VAL QG 1 no 100.0 32.5 0.001 0.004 0.003 44 6 no 0.176 0 0
2 8 ILE QG 16 no 10.0 89.3 0.000 0.000 0.000 12 0 no 0.009 0 0
2 9 LEU QD 12 no 100.0 1.1 0.000 0.014 0.013 28 4 no 0.181 0 0
2 10 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 40 6 no 0.109 0 0
2 12 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 LEU QD 7 yes 100.0 49.6 0.258 0.521 0.263 39 7 no 0.865 0 7
2 19 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 20 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 21 MET QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 LYS QD 14 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.007 0 0
2 24 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 26 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 28 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 LEU QD 8 no 100.0 0.0 0.000 0.416 0.416 37 4 yes 0.973 0 13
2 31 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 SER QB 52 no 65.0 54.5 0.449 0.824 0.375 2 0 yes 1.288 4 7
2 34 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 35 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 37 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 37 LEU QD 10 no 25.0 11.8 0.002 0.018 0.016 30 6 no 0.155 0 0
2 40 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 40 ARG QD 50 no 20.0 44.6 0.043 0.096 0.053 2 0 no 0.620 0 1
2 41 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 41 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
2 42 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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