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 |
|
|
616430 |
5lo4   |
34033 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lo4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 17.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.791
_Stereo_assign_list.Total_e_high_states 47.674
_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 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 2 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 2 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 3 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 3 PRO QG 24 no 100.0 93.0 0.001 0.001 0.000 6 4 no 0.111 0 0
1 5 LYS QB 31 no 100.0 100.0 0.080 0.080 0.000 5 2 no 0.000 0 0
1 5 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 LYS QG 7 yes 100.0 54.5 7.150 13.110 5.959 10 6 yes 2.877 12 23
1 6 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 8 yes 100.0 78.9 1.703 2.160 0.457 10 8 yes 1.654 2 3
1 6 PRO QG 16 yes 100.0 66.8 2.964 4.437 1.473 8 8 yes 2.010 6 15
1 8 LYS QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 PRO QB 12 no 100.0 99.0 0.239 0.241 0.002 8 1 no 0.212 0 0
1 9 PRO QD 10 yes 100.0 100.0 0.164 0.164 0.000 9 4 no 0.035 0 0
1 9 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 10 GLY QA 27 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.046 0 0
1 11 ASP QB 22 no 75.0 21.2 0.000 0.001 0.001 6 2 no 0.065 0 0
1 12 ASN QB 39 no 95.0 87.9 0.083 0.094 0.011 3 2 no 0.477 0 0
1 12 ASN QD 43 no 100.0 100.0 0.011 0.011 0.000 2 1 no 0.477 0 0
1 15 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 PRO QD 1 no 100.0 56.9 5.643 9.920 4.277 15 6 yes 2.467 2 3
1 15 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 16 GLU QB 9 no 95.0 34.5 0.065 0.187 0.123 9 4 no 0.450 0 0
1 16 GLU QG 11 yes 95.0 88.7 3.960 4.465 0.505 9 5 yes 2.083 1 2
1 17 LYS QB 26 yes 100.0 100.0 0.328 0.328 0.000 5 0 no 0.000 0 0
1 18 LEU QB 3 no 100.0 100.0 1.860 1.860 0.000 11 4 no 0.032 0 0
1 18 LEU QD 4 no 100.0 100.0 4.174 4.174 0.000 11 6 no 0.032 0 0
1 20 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 20 LYS QG 36 no 80.0 23.2 0.082 0.355 0.272 3 0 yes 0.581 0 15
1 22 GLN QB 29 yes 100.0 100.0 0.277 0.277 0.000 5 1 no 0.000 0 0
1 22 GLN QE 44 no 100.0 100.0 0.007 0.007 0.000 2 2 no 0.000 0 0
1 22 GLN QG 14 yes 100.0 99.8 0.480 0.481 0.001 8 3 no 0.000 0 0
1 24 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 LEU QB 2 no 95.0 94.9 0.287 0.302 0.015 14 4 no 0.348 0 0
1 25 LEU QD 19 no 65.0 28.4 0.359 1.266 0.907 7 5 yes 1.655 8 12
1 27 LYS QB 21 no 100.0 99.5 0.621 0.624 0.003 6 2 no 0.253 0 0
1 27 LYS QG 35 no 85.0 91.3 0.067 0.074 0.006 3 0 no 0.458 0 0
1 29 GLN QB 13 no 100.0 100.0 0.396 0.396 0.000 8 2 no 0.000 0 0
1 29 GLN QE 40 no 85.0 67.2 0.957 1.423 0.466 3 3 no 0.000 0 0
1 29 GLN QG 6 no 5.0 85.9 0.006 0.006 0.001 10 5 no 0.077 0 0
1 30 LYS QB 18 no 100.0 100.0 0.003 0.003 0.000 7 2 no 0.143 0 0
1 31 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 32 LEU QB 23 no 90.0 99.1 0.463 0.467 0.004 6 3 no 0.000 0 0
1 32 LEU QD 5 no 90.0 55.6 0.379 0.683 0.303 10 3 yes 1.216 2 6
1 34 ASP QB 37 no 100.0 97.9 0.072 0.073 0.002 3 1 no 0.546 0 1
stop_
save_
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