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 |
|
|
649906 |
6ytc   |
34514 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ytc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.960
_Stereo_assign_list.Total_e_high_states 91.608
_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 10 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 12 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QD 1 no 100.0 100.0 2.148 2.148 0.001 22 9 no 0.052 0 0
1 13 VAL QG 11 no 100.0 100.0 6.222 6.222 0.000 8 0 no 0.015 0 0
1 15 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 16 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 20 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 16 no 100.0 100.0 0.668 0.668 0.000 7 2 no 0.014 0 0
1 21 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 8 no 100.0 100.0 2.424 2.425 0.000 9 0 no 0.047 0 0
1 24 GLY QA 15 no 100.0 100.0 0.729 0.729 0.000 7 0 no 0.039 0 0
1 26 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 VAL QG 4 no 100.0 100.0 5.423 5.423 0.000 12 1 no 0.034 0 0
1 29 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 29 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 35 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 24 no 100.0 100.0 1.837 1.837 0.000 5 0 no 0.043 0 0
1 38 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QD 57 no 65.0 97.4 0.373 0.383 0.010 2 0 no 0.446 0 0
1 42 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 43 GLY QA 5 no 100.0 100.0 3.963 3.963 0.000 12 4 no 0.019 0 0
1 44 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 45 PHE QB 3 no 100.0 100.0 3.256 3.257 0.000 12 1 no 0.028 0 0
1 45 PHE QD 23 no 100.0 100.0 15.733 15.733 0.000 5 0 no 0.000 0 0
1 45 PHE QE 43 no 100.0 100.0 6.146 6.146 0.000 3 1 no 0.029 0 0
1 47 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 51 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QB 42 no 100.0 100.0 0.957 0.957 0.000 3 0 no 0.010 0 0
1 55 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 56 LYS QB 9 no 100.0 100.0 3.662 3.662 0.001 9 1 no 0.055 0 0
1 56 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 56 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 57 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QD 22 no 60.0 28.7 1.468 5.114 3.646 5 0 yes 2.682 23 24
1 60 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 TYR QB 2 no 100.0 99.9 1.066 1.068 0.001 14 3 no 0.067 0 0
1 62 TYR QD 10 no 100.0 100.0 27.779 27.780 0.001 9 2 no 0.050 0 0
1 63 LYS QG 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 64 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 72 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 74 ASN QB 40 no 100.0 100.0 0.641 0.641 0.000 4 2 no 0.000 0 0
1 74 ASN QD 14 no 100.0 100.0 1.203 1.203 0.001 8 5 no 0.052 0 0
1 77 LEU QB 6 no 100.0 99.9 1.920 1.922 0.002 12 7 no 0.069 0 0
1 77 LEU QD 7 no 100.0 0.0 0.000 0.024 0.024 10 6 no 0.254 0 0
1 78 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 79 GLU QB 27 no 0.0 0.0 0.000 0.148 0.148 4 0 no 0.394 0 0
1 80 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 82 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 88 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QD 44 no 50.0 19.2 0.030 0.155 0.125 2 0 no 0.805 0 4
stop_
save_
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