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 |
|
|
435478 |
2jz6   |
15609 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jz6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 0.084
_Stereo_assign_list.Total_e_high_states 20.800
_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 5 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 9 ARG QB 24 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.126 0 0
1 9 ARG QG 38 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.193 0 0
1 10 CYS QB 3 no 100.0 99.8 2.174 2.178 0.004 22 4 no 0.130 0 0
1 11 GLU QB 13 no 100.0 99.5 0.592 0.595 0.003 13 6 no 0.240 0 0
1 11 GLU QG 11 no 100.0 99.8 2.800 2.805 0.005 16 7 no 0.240 0 0
1 12 VAL QG 9 no 100.0 100.0 0.001 0.001 0.000 17 5 no 0.117 0 0
1 13 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 14 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 17 PRO QB 45 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.137 0 0
1 17 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.033 0 0
1 33 TRP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 35 ARG QB 39 no 65.0 99.4 0.550 0.554 0.003 4 1 no 0.221 0 0
1 38 LEU QB 18 no 90.0 99.1 0.386 0.390 0.003 10 3 no 0.221 0 0
1 38 LEU QD 1 no 100.0 100.0 3.744 3.745 0.001 42 9 no 0.097 0 0
1 39 GLN QB 15 no 100.0 99.7 0.357 0.359 0.001 11 4 no 0.089 0 0
1 39 GLN QE 20 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.162 0 0
1 39 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 LYS QG 19 no 0.0 0.0 0.000 0.004 0.004 10 4 no 0.173 0 0
1 41 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 VAL QG 5 no 100.0 100.0 1.367 1.367 0.000 20 3 no 0.038 0 0
1 44 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.013 0 0
1 45 LEU QB 12 no 100.0 97.6 0.229 0.235 0.006 13 0 no 0.092 0 0
1 45 LEU QD 8 no 15.0 50.8 0.000 0.001 0.000 17 2 no 0.048 0 0
1 47 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QB 17 no 15.0 53.4 0.003 0.006 0.003 10 2 no 0.134 0 0
1 52 ARG QD 26 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.160 0 0
1 52 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 53 MET QB 23 no 100.0 99.9 0.589 0.590 0.000 8 4 no 0.064 0 0
1 53 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 54 ARG QB 14 no 100.0 99.8 0.902 0.904 0.002 13 7 no 0.097 0 0
1 54 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 55 VAL QG 2 no 100.0 100.0 5.072 5.072 0.000 23 8 no 0.000 0 0
1 56 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 59 CYS QB 10 no 100.0 99.1 1.043 1.052 0.009 16 7 no 0.093 0 0
1 60 LEU QB 21 no 100.0 98.1 0.267 0.273 0.005 9 2 no 0.133 0 0
1 60 LEU QD 6 no 95.0 65.6 0.001 0.001 0.000 20 7 no 0.102 0 0
1 65 VAL QG 4 no 95.0 100.0 0.637 0.637 0.000 21 5 no 0.062 0 0
1 66 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 66 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 71 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0
1 71 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0
stop_
save_
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