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 |
|
|
371143 |
1cb9   |
4418 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cb9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_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 0.322
_Stereo_assign_list.Total_e_high_states 53.692
_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 CYS QB 7 no 100.0 99.5 0.890 0.894 0.004 12 6 no 0.080 0 0
1 4 LYS QB 23 no 100.0 100.0 1.801 1.801 0.000 6 0 no 0.000 0 0
1 5 LYS QB 27 no 100.0 99.6 2.549 2.559 0.010 6 2 no 0.105 0 0
1 5 LYS QG 24 no 100.0 97.8 0.456 0.466 0.010 6 1 no 0.105 0 0
1 6 LEU QB 40 no 100.0 100.0 0.534 0.534 0.000 4 0 no 0.043 0 0
1 7 VAL QG 20 no 100.0 100.0 0.804 0.804 0.000 7 2 no 0.000 0 0
1 8 PRO QB 50 no 100.0 99.7 2.028 2.035 0.007 3 1 no 0.105 0 0
1 8 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 LEU QD 26 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 10 PHE QB 16 no 100.0 99.5 1.246 1.252 0.006 8 1 no 0.089 0 0
1 11 SER QB 15 no 100.0 97.9 0.332 0.340 0.007 8 0 no 0.088 0 0
1 14 CYS QB 32 no 100.0 100.0 0.249 0.249 0.000 5 0 no 0.000 0 0
1 15 PRO QB 48 no 40.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 15 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 47 no 100.0 98.8 0.767 0.777 0.009 3 0 no 0.114 0 0
1 19 ASN QD 57 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0
1 20 LEU QB 6 no 100.0 100.0 1.701 1.701 0.000 12 3 no 0.021 0 0
1 20 LEU QD 1 no 100.0 100.0 7.029 7.029 0.000 19 6 no 0.000 0 0
1 21 CYS QB 25 no 100.0 99.7 0.678 0.680 0.002 6 2 no 0.097 0 0
1 22 TYR QB 14 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 23 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 MET QB 5 no 100.0 99.8 2.348 2.352 0.004 12 0 no 0.090 0 0
1 25 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 26 MET QB 8 no 100.0 99.8 0.679 0.680 0.001 11 3 no 0.078 0 0
1 26 MET QG 21 no 100.0 100.0 0.006 0.006 0.000 7 6 no 0.000 0 0
1 31 HIS QB 53 no 85.0 100.0 0.059 0.059 0.000 2 1 no 0.000 0 0
1 32 VAL QG 44 no 10.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 33 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 3 no 100.0 100.0 0.510 0.510 0.000 15 6 no 0.000 0 0
1 35 LYS QB 31 no 100.0 100.0 0.246 0.246 0.000 5 0 no 0.000 0 0
1 35 LYS QG 33 no 100.0 98.9 0.530 0.536 0.006 5 1 no 0.104 0 0
1 36 ARG QB 11 no 100.0 100.0 2.866 2.866 0.000 10 4 no 0.032 0 0
1 36 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 37 GLY QA 49 no 95.0 100.0 0.096 0.096 0.000 3 1 no 0.000 0 0
1 38 CYS QB 22 no 100.0 99.8 0.715 0.717 0.001 6 0 no 0.065 0 0
1 39 ILE QG 10 no 100.0 99.9 2.176 2.178 0.003 10 1 no 0.075 0 0
1 42 CYS QB 28 no 100.0 100.0 0.730 0.730 0.000 6 3 no 0.000 0 0
1 43 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 43 PRO QD 13 no 100.0 100.0 0.297 0.297 0.000 9 2 no 0.000 0 0
1 43 PRO QG 18 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 44 LYS QB 38 no 100.0 100.0 0.104 0.104 0.000 4 0 no 0.000 0 0
1 45 SER QB 12 no 100.0 100.0 0.132 0.132 0.000 9 0 no 0.000 0 0
1 46 SER QB 46 no 100.0 100.0 0.758 0.758 0.000 3 0 no 0.000 0 0
1 47 LEU QB 45 no 100.0 100.0 1.014 1.014 0.000 3 0 no 0.000 0 0
1 48 LEU QB 37 no 100.0 98.1 0.412 0.420 0.008 4 0 no 0.092 0 0
1 51 TYR QB 19 no 100.0 100.0 0.240 0.240 0.000 7 1 no 0.000 0 0
1 52 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 CYS QB 4 no 100.0 100.0 2.078 2.078 0.000 13 5 no 0.015 0 0
1 54 CYS QB 36 no 100.0 100.0 1.273 1.273 0.000 4 0 no 0.030 0 0
1 55 ASN QB 34 no 100.0 88.8 0.065 0.074 0.008 5 3 no 0.103 0 0
1 57 ASP QB 17 no 100.0 100.0 0.741 0.741 0.000 7 0 no 0.000 0 0
1 59 CYS QB 35 no 100.0 100.0 0.382 0.382 0.000 4 0 no 0.000 0 0
1 60 ASN QB 9 no 100.0 99.9 1.635 1.636 0.002 11 4 no 0.097 0 0
1 60 ASN QD 2 no 100.0 98.1 12.207 12.439 0.232 15 5 no 0.621 0 3
stop_
save_
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