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 |
|
|
518905 |
2lhj   |
17855 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhj
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 10
_Stereo_assign_list.Total_e_low_states 0.035
_Stereo_assign_list.Total_e_high_states 68.771
_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 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 7 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 11 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 12 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 12 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 LEU QB 33 no 100.0 99.9 0.611 0.612 0.000 4 1 no 0.035 0 0
1 27 LEU QD 1 no 100.0 99.9 9.028 9.033 0.006 31 6 no 0.096 0 0
1 31 MET QB 12 no 100.0 99.8 1.747 1.750 0.004 9 0 no 0.135 0 0
1 32 PHE QB 14 no 100.0 100.0 2.034 2.034 0.000 8 3 no 0.013 0 0
1 33 PHE QB 50 no 100.0 100.0 1.486 1.486 0.000 2 0 no 0.000 0 0
1 35 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 5 no 100.0 99.8 2.795 2.799 0.005 14 3 no 0.092 0 0
1 39 VAL QG 3 no 100.0 100.0 10.750 10.750 0.001 20 2 no 0.034 0 0
1 40 GLU QB 32 no 100.0 100.0 2.389 2.389 0.000 4 0 no 0.017 0 0
1 40 GLU QG 18 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.114 0 0
1 41 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 11 no 100.0 100.0 2.840 2.840 0.000 9 0 no 0.001 0 0
1 45 ASN QB 9 no 100.0 100.0 4.250 4.250 0.001 11 3 no 0.069 0 0
1 45 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 46 PRO QD 47 no 100.0 100.0 0.706 0.706 0.000 2 0 no 0.000 0 0
1 47 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 16 no 100.0 100.0 1.575 1.575 0.000 7 1 no 0.000 0 0
1 50 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 52 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ILE QG 30 no 100.0 100.0 0.598 0.598 0.000 4 0 no 0.000 0 0
1 57 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 MET QB 23 no 100.0 100.0 2.959 2.960 0.001 5 0 no 0.103 0 0
1 64 ASN QD 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
1 66 LEU QB 7 no 100.0 99.8 0.435 0.436 0.001 11 2 no 0.047 0 0
1 66 LEU QD 2 no 100.0 99.9 6.651 6.659 0.007 28 4 no 0.186 0 0
1 72 LYS QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QG 15 no 100.0 100.0 4.442 4.442 0.000 7 0 no 0.026 0 0
1 76 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 27 no 100.0 100.0 1.126 1.126 0.000 4 0 no 0.000 0 0
1 83 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 86 GLU QB 20 no 100.0 100.0 3.878 3.878 0.000 6 2 no 0.020 0 0
1 86 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ARG QB 13 no 100.0 100.0 0.954 0.954 0.000 9 4 no 0.015 0 0
1 87 ARG QG 10 no 100.0 100.0 1.621 1.621 0.000 10 2 no 0.010 0 0
1 88 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 89 LYS QG 8 no 100.0 100.0 2.031 2.031 0.000 11 3 no 0.034 0 0
1 91 GLU QB 25 no 100.0 100.0 2.660 2.660 0.000 4 0 no 0.007 0 0
1 91 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 19 no 100.0 100.0 0.390 0.390 0.000 6 1 no 0.000 0 0
1 94 GLN QG 4 no 100.0 99.6 0.779 0.782 0.003 17 1 no 0.063 0 0
1 95 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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