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 |
|
|
432322 |
2js4   |
15353 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2js4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 0.114
_Stereo_assign_list.Total_e_high_states 39.498
_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 6 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 9 LEU QB 27 no 100.0 99.9 0.171 0.171 0.000 5 3 no 0.052 0 0
1 9 LEU QD 26 no 85.0 99.7 0.277 0.278 0.001 5 1 no 0.072 0 0
1 10 VAL QG 4 no 100.0 99.9 1.180 1.181 0.001 18 2 no 0.072 0 0
1 11 CYS QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 12 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 13 no 100.0 100.0 0.534 0.534 0.000 10 0 no 0.000 0 0
1 14 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QG 25 no 100.0 0.0 0.000 0.014 0.014 6 2 no 0.231 0 0
1 16 GLY QA 52 no 25.0 57.2 0.010 0.017 0.007 2 0 no 0.249 0 0
1 18 LEU QB 17 no 100.0 100.0 1.029 1.029 0.000 8 5 no 0.025 0 0
1 18 LEU QD 1 no 100.0 100.0 2.354 2.354 0.000 25 6 no 0.019 0 0
1 19 GLU QB 24 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.153 0 0
1 20 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QB 9 no 100.0 99.3 1.199 1.208 0.009 11 3 no 0.129 0 0
1 21 GLN QE 38 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.072 0 0
1 21 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 24 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 8 no 100.0 100.0 0.010 0.010 0.000 12 8 no 0.162 0 0
1 27 LEU QD 5 no 100.0 100.0 2.238 2.238 0.000 15 4 no 0.000 0 0
1 28 VAL QG 3 no 100.0 100.0 5.448 5.448 0.000 21 9 no 0.022 0 0
1 29 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 ASN QD 10 no 95.0 99.8 0.616 0.618 0.001 11 4 no 0.110 0 0
1 32 ASP QB 7 no 100.0 99.8 0.158 0.158 0.000 12 2 no 0.070 0 0
1 33 ARG QB 18 no 100.0 99.8 0.277 0.277 0.000 7 0 no 0.057 0 0
1 33 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 33 ARG QG 29 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.287 0 0
1 34 LEU QB 19 no 100.0 100.0 0.172 0.172 0.000 7 2 no 0.000 0 0
1 34 LEU QD 6 no 100.0 100.0 2.260 2.260 0.000 14 4 no 0.000 0 0
1 36 PHE QB 11 no 5.0 49.9 0.001 0.001 0.001 11 7 no 0.053 0 0
1 37 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 VAL QG 2 no 100.0 100.0 9.616 9.616 0.000 23 3 no 0.030 0 0
1 40 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 42 no 20.0 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0
1 43 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 44 ILE QG 20 no 20.0 98.4 0.015 0.015 0.000 6 0 no 0.069 0 0
1 45 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QG 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 46 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 15 no 100.0 100.0 5.500 5.501 0.001 10 3 no 0.060 0 0
1 47 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 41 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.027 0 0
1 49 GLU QG 22 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.060 0 0
1 52 SER QB 14 no 100.0 69.7 0.139 0.200 0.060 10 2 no 0.304 0 0
1 53 LEU QD 12 no 100.0 100.0 6.178 6.178 0.000 10 0 no 0.027 0 0
1 54 ASP QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 56 GLU QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 58 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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