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 |
|
|
565513 |
2m3o   |
18971 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 15
_Stereo_assign_list.Total_e_low_states 0.030
_Stereo_assign_list.Total_e_high_states 8.492
_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 MET QG 52 no 40.0 100.0 0.371 0.371 0.000 2 0 no 0.000 0 0
1 4 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 PHE QB 41 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 8 LEU QB 12 no 13.3 100.0 0.002 0.002 0.000 12 7 no 0.000 0 0
1 9 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 23 13 no 0.033 0 0
1 9 PRO QG 14 no 33.3 99.2 0.123 0.124 0.001 11 4 no 0.067 0 0
1 10 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.033 0 0
1 11 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 12 TRP QB 5 no 100.0 100.0 0.548 0.548 0.000 19 5 no 0.055 0 0
1 13 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 14 VAL QG 4 no 26.7 38.1 0.006 0.016 0.010 20 4 no 0.172 0 0
1 15 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.074 0 0
1 15 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 15 ARG QG 15 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.104 0 0
1 16 HIS QB 24 no 86.7 100.0 0.691 0.691 0.000 9 2 no 0.012 0 0
1 18 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 19 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 GLY QA 31 no 86.7 100.0 1.334 1.334 0.000 6 3 no 0.012 0 0
1 21 ARG QD 43 no 73.3 100.0 0.175 0.175 0.000 3 2 no 0.015 0 0
1 21 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 22 PRO QB 7 no 100.0 99.6 0.375 0.377 0.002 16 4 no 0.080 0 0
1 22 PRO QD 9 no 20.0 82.6 0.004 0.005 0.001 14 6 no 0.056 0 0
1 22 PRO QG 50 no 20.0 100.0 0.025 0.025 0.000 2 0 no 0.000 0 0
1 23 PHE QB 29 no 13.3 99.9 0.086 0.086 0.000 7 1 no 0.021 0 0
1 23 PHE QE 53 no 53.3 73.3 0.001 0.002 0.000 2 2 no 0.087 0 0
1 25 ILE QG 3 no 80.0 99.6 0.043 0.044 0.000 20 0 no 0.053 0 0
1 27 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 28 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 28 ASN QD 6 no 100.0 99.8 0.713 0.715 0.002 17 3 no 0.158 0 0
1 30 LYS QG 22 no 6.7 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0
1 34 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QG 21 no 60.0 95.1 0.088 0.093 0.005 9 0 no 0.224 0 0
1 36 ASP QB 16 no 26.7 100.0 0.177 0.177 0.000 10 1 no 0.000 0 0
1 37 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 37 PRO QG 8 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.067 0 0
1 38 ARG QB 27 no 26.7 73.4 0.005 0.007 0.002 7 0 no 0.118 0 0
1 38 ARG QD 42 no 6.7 100.0 0.002 0.002 0.000 3 1 no 0.000 0 0
1 38 ARG QG 13 no 33.3 98.7 0.049 0.049 0.001 11 2 no 0.082 0 0
1 39 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 40 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 36 no 6.7 99.8 0.057 0.058 0.000 4 0 no 0.040 0 0
1 41 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PRO QB 18 no 80.0 98.9 0.155 0.156 0.002 10 4 no 0.087 0 0
2 4 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PRO QG 33 no 100.0 100.0 1.982 1.982 0.000 5 1 no 0.063 0 0
2 5 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 5 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 7 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 10 LEU QB 19 no 80.0 99.5 0.492 0.494 0.002 9 0 no 0.122 0 0
2 10 LEU QD 2 no 80.0 100.0 0.958 0.958 0.000 21 1 no 0.033 0 0
2 11 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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