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 |
|
|
583929 |
2mjg   |
18939 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 30.8
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.716
_Stereo_assign_list.Total_e_high_states 170.507
_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 4 MET QB 38 no 50.0 99.4 0.117 0.118 0.001 3 1 no 0.829 0 2
1 6 CYS QB 10 yes 100.0 99.9 3.003 3.007 0.004 12 1 no 0.079 0 0
1 8 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLY QA 43 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.120 0 0
1 12 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 13 SER QB 42 no 20.0 65.6 0.000 0.000 0.000 2 0 no 0.017 0 0
1 15 ASP QB 52 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.114 0 0
1 17 LEU QD 2 no 100.0 99.9 36.393 36.435 0.041 32 3 no 0.419 0 0
1 18 LYS QB 25 yes 100.0 100.0 0.285 0.285 0.000 5 1 no 0.004 0 0
1 19 LEU QB 14 yes 100.0 99.4 0.759 0.764 0.005 9 2 no 0.068 0 0
1 19 LEU QD 12 no 100.0 100.0 5.101 5.101 0.000 12 2 no 0.017 0 0
1 22 GLY QA 37 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.194 0 0
1 24 LEU QB 31 no 20.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 25 VAL QG 4 no 100.0 100.0 12.619 12.620 0.000 19 1 no 0.034 0 0
1 26 LEU QB 23 no 100.0 100.0 0.047 0.047 0.000 5 0 no 0.000 0 0
1 26 LEU QD 6 no 100.0 98.6 19.119 19.382 0.263 14 1 yes 0.745 0 5
1 27 SER QB 36 no 40.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 28 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLU QB 35 yes 100.0 99.2 0.110 0.111 0.001 3 1 no 0.039 0 0
1 30 GLY QA 9 yes 100.0 100.0 0.790 0.790 0.000 12 1 no 0.009 0 0
1 39 GLN QB 18 yes 100.0 100.0 5.311 5.312 0.002 8 1 no 0.052 0 0
1 40 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLN QG 29 no 60.0 70.0 0.002 0.003 0.001 4 0 no 0.064 0 0
1 42 LEU QB 21 yes 100.0 99.0 0.703 0.711 0.007 7 2 no 0.106 0 0
1 42 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 44 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 MET QB 34 no 50.0 99.4 0.182 0.183 0.001 3 1 no 0.893 0 3
2 6 CYS QB 7 yes 100.0 99.9 2.901 2.904 0.004 13 1 no 0.078 0 0
2 8 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 GLY QA 40 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.118 0 0
2 12 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
2 13 SER QB 39 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.038 0 0
2 15 ASP QB 48 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.094 0 0
2 17 LEU QD 1 no 100.0 99.8 36.416 36.473 0.058 32 3 no 0.428 0 0
2 18 LYS QB 24 yes 100.0 100.0 0.268 0.268 0.000 5 1 no 0.011 0 0
2 19 LEU QB 13 yes 100.0 99.4 0.692 0.696 0.004 9 2 no 0.069 0 0
2 19 LEU QD 11 no 100.0 100.0 6.133 6.134 0.000 12 2 no 0.025 0 0
2 22 GLY QA 33 no 100.0 100.0 0.009 0.009 0.000 3 1 no 0.202 0 0
2 24 LEU QB 30 no 10.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
2 25 VAL QG 3 no 100.0 100.0 12.484 12.484 0.000 19 1 no 0.026 0 0
2 26 LEU QB 22 yes 100.0 79.0 0.216 0.274 0.057 6 0 no 0.284 0 0
2 26 LEU QD 5 no 100.0 98.6 18.433 18.689 0.255 14 1 yes 0.697 0 5
2 27 SER QB 19 yes 100.0 99.7 0.849 0.852 0.003 7 1 no 0.058 0 0
2 28 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 GLU QB 32 yes 100.0 99.0 0.114 0.115 0.001 3 1 no 0.043 0 0
2 30 GLY QA 8 yes 100.0 100.0 0.785 0.785 0.000 12 1 no 0.011 0 0
2 39 GLN QB 17 yes 100.0 100.0 5.199 5.200 0.001 8 1 no 0.053 0 0
2 40 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 41 GLN QG 27 no 50.0 78.2 0.003 0.004 0.001 4 0 no 0.087 0 0
2 42 LEU QB 20 yes 100.0 99.2 0.708 0.713 0.006 7 2 no 0.116 0 0
2 42 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 44 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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