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 |
|
|
553165 |
2lty   |
18501 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lty
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 30
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 11.276
_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 1 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 1 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 LEU QD 67 no 3.3 99.9 0.001 0.001 0.000 2 1 no 0.004 0 0
1 4 PRO QB 17 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 4 PRO QD 6 no 100.0 100.0 0.000 0.000 0.000 14 6 no 0.020 0 0
1 4 PRO QG 15 no 6.7 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 5 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 37 no 100.0 100.0 0.001 0.001 0.000 5 4 no 0.038 0 0
1 8 GLU QG 22 no 93.3 100.0 0.292 0.292 0.000 7 4 no 0.005 0 0
1 9 GLU QB 28 no 3.3 98.5 0.000 0.000 0.000 6 2 no 0.010 0 0
1 9 GLU QG 26 no 100.0 99.8 0.756 0.758 0.002 6 1 no 0.062 0 0
1 10 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 10 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 ARG QG 10 no 100.0 99.9 2.076 2.077 0.002 10 5 no 0.062 0 0
1 11 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QD 58 no 60.0 99.9 0.016 0.016 0.000 2 0 no 0.011 0 0
1 11 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 12 ASP QB 24 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 14 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 14 LYS QD 42 no 100.0 99.6 0.102 0.102 0.000 4 2 no 0.031 0 0
1 14 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 20 no 100.0 98.9 0.041 0.041 0.000 7 3 no 0.031 0 0
1 16 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 16 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 TYR QB 48 no 100.0 100.0 1.886 1.886 0.000 3 0 no 0.011 0 0
1 19 TYR QB 18 no 3.3 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 20 VAL QG 1 no 100.0 99.9 0.768 0.769 0.001 46 16 no 0.038 0 0
1 21 ASN QB 7 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 21 ASN QD 25 no 36.7 100.0 0.084 0.084 0.000 6 1 no 0.003 0 0
1 22 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 ASN QB 16 no 70.0 100.0 0.594 0.594 0.000 8 3 no 0.021 0 0
1 23 ASN QD 76 no 80.0 100.0 1.723 1.723 0.000 1 0 no 0.007 0 0
1 24 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QD 35 no 16.7 99.8 0.027 0.027 0.000 5 2 no 0.021 0 0
1 25 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 31 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 PRO QB 9 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 32 PRO QD 2 no 96.7 100.0 0.049 0.049 0.000 18 10 no 0.000 0 0
1 32 PRO QG 3 no 3.3 90.9 0.000 0.000 0.000 16 5 no 0.005 0 0
1 33 ILE QG 56 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 GLU QB 30 no 73.3 100.0 0.243 0.243 0.000 5 0 no 0.013 0 0
2 1 GLU QG 73 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.002 0 0
2 2 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 4 SER QB 40 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.006 0 0
2 5 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 5 PRO QD 54 no 100.0 99.9 0.000 0.000 0.000 2 0 no 0.006 0 0
2 5 PRO QG 21 no 100.0 100.0 0.378 0.378 0.000 7 4 no 0.020 0 0
2 6 PRO QB 11 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.002 0 0
2 6 PRO QD 4 no 100.0 65.1 0.000 0.001 0.000 16 6 no 0.022 0 0
2 6 PRO QG 5 no 100.0 100.0 0.760 0.760 0.000 15 2 no 0.016 0 0
2 7 PRO QB 34 no 96.7 100.0 0.157 0.157 0.000 5 1 no 0.014 0 0
2 7 PRO QD 19 no 96.7 100.0 0.026 0.026 0.000 7 2 no 0.003 0 0
2 7 PRO QG 13 no 10.0 68.4 0.000 0.000 0.000 9 5 no 0.016 0 0
2 8 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 PRO QD 36 no 26.7 95.8 0.001 0.001 0.000 5 3 no 0.012 0 0
2 8 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 TYR QB 33 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.001 0 0
2 11 ARG QB 14 no 6.7 61.3 0.000 0.000 0.000 8 0 no 0.011 0 0
2 11 ARG QD 39 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
2 11 ARG QG 23 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.005 0 0
2 12 TYR QB 38 no 100.0 100.0 0.000 0.000 0.000 5 5 no 0.003 0 0
2 13 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 13 PRO QD 8 no 100.0 96.0 0.000 0.000 0.000 12 4 no 0.022 0 0
2 13 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 14 MET QB 44 no 90.0 100.0 1.290 1.290 0.000 3 0 no 0.011 0 0
2 14 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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