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 |
|
|
628124 |
6cah   |
30399 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cah
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.000
_Stereo_assign_list.Total_e_high_states 140.324
_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 18 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 19 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 21 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 22 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 23 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 28 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 29 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 12 no 100.0 100.0 0.114 0.114 0.000 13 3 no 0.007 0 0
1 32 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 32 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 35 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASN QB 20 no 100.0 100.0 0.342 0.342 0.000 9 0 no 0.010 0 0
1 36 ASN QD 61 no 25.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 ASP QB 52 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 38 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.008 0 0
1 40 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QG 60 no 100.0 100.0 0.950 0.950 0.000 3 0 no 0.000 0 0
1 42 GLU QB 6 no 100.0 100.0 4.770 4.770 0.000 14 0 no 0.006 0 0
1 42 GLU QG 18 no 100.0 100.0 0.849 0.849 0.000 10 2 no 0.004 0 0
1 43 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 SER QB 57 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 47 ARG QB 48 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 49 HIS QB 8 no 100.0 100.0 2.581 2.581 0.000 14 5 no 0.005 0 0
1 52 LEU QB 5 no 100.0 100.0 1.080 1.080 0.000 15 2 no 0.010 0 0
1 52 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 53 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 PRO QB 47 no 100.0 100.0 1.732 1.732 0.000 4 0 no 0.004 0 0
1 54 PRO QD 11 no 100.0 100.0 0.851 0.851 0.000 13 2 no 0.006 0 0
1 56 PRO QB 93 no 100.0 100.0 1.878 1.878 0.000 2 1 no 0.002 0 0
1 56 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 57 GLY QA 36 no 100.0 100.0 0.552 0.552 0.000 6 3 no 0.002 0 0
1 58 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 60 GLU QB 9 no 100.0 100.0 2.752 2.752 0.000 13 0 no 0.010 0 0
1 60 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 62 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 64 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 65 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 68 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 68 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 69 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 13 no 100.0 100.0 1.721 1.721 0.000 12 0 no 0.003 0 0
1 71 PHE QD 27 no 100.0 100.0 22.372 22.372 0.000 7 0 no 0.000 0 0
1 71 PHE QE 56 no 100.0 100.0 8.998 8.998 0.000 4 2 no 0.001 0 0
1 72 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 73 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 76 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 77 VAL QG 2 no 100.0 100.0 4.822 4.822 0.000 27 0 no 0.003 0 0
1 78 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 81 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 82 LEU QB 14 no 100.0 100.0 3.917 3.917 0.000 12 1 no 0.005 0 0
1 82 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 83 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 86 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 VAL QG 1 no 100.0 100.0 23.822 23.823 0.000 31 10 no 0.005 0 0
1 90 ILE QG 23 no 100.0 100.0 0.443 0.443 0.000 8 2 no 0.000 0 0
1 91 GLY QA 10 no 100.0 100.0 0.188 0.188 0.000 13 1 no 0.002 0 0
1 93 ILE QG 17 no 100.0 100.0 2.279 2.279 0.000 10 1 no 0.006 0 0
1 94 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 95 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 95 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 96 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 97 PHE QB 3 no 100.0 100.0 1.346 1.346 0.000 16 4 no 0.003 0 0
1 97 PHE QD 16 no 100.0 100.0 34.041 34.041 0.000 11 1 no 0.001 0 0
1 97 PHE QE 38 no 100.0 100.0 17.923 17.923 0.000 4 0 no 0.001 0 0
1 99 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 104 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 105 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 105 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 106 GLU QB 65 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 106 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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