NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420295 |
2eej   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eej
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.010
_Stereo_assign_list.Total_e_high_states 326.361
_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 8 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 PRO QG 49 no 100.0 100.0 0.930 0.930 0.000 8 4 no 0.002 0 0
1 9 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 9 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 18 no 100.0 100.0 8.626 8.626 0.000 16 1 no 0.010 0 0
1 11 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 12 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 12 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 13 no 100.0 100.0 3.229 3.229 0.000 19 6 no 0.002 0 0
1 13 LEU QD 6 no 100.0 100.0 21.861 21.861 0.000 28 6 no 0.014 0 0
1 15 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 15 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 15 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 20 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 PHE QB 21 no 100.0 100.0 3.162 3.162 0.000 16 4 no 0.040 0 0
1 23 HIS QB 22 no 100.0 100.0 3.922 3.922 0.000 15 8 no 0.001 0 0
1 24 LEU QB 23 no 100.0 100.0 0.657 0.657 0.000 14 4 no 0.000 0 0
1 24 LEU QD 3 no 100.0 100.0 20.850 20.850 0.000 31 6 no 0.013 0 0
1 25 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 28 ARG QB 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.114 0 0
1 28 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 30 LEU QB 50 no 100.0 100.0 1.116 1.116 0.000 8 7 no 0.001 0 0
1 30 LEU QD 33 no 95.0 100.0 2.497 2.497 0.000 12 6 no 0.000 0 0
1 31 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 35 no 100.0 100.0 1.962 1.962 0.000 11 7 no 0.014 0 0
1 31 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 34 PHE QB 45 no 100.0 100.0 4.399 4.400 0.000 8 1 no 0.022 0 0
1 35 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 36 LYS QB 20 no 100.0 100.0 2.761 2.761 0.000 16 4 no 0.011 0 0
1 36 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QB 48 no 100.0 100.0 1.720 1.720 0.000 8 3 no 0.000 0 0
1 37 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.082 0 0
1 38 VAL QG 5 no 100.0 100.0 23.977 23.977 0.000 30 5 no 0.055 0 0
1 39 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 40 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 40 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 43 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QG 77 no 100.0 100.0 1.673 1.673 0.000 4 0 no 0.000 0 0
1 45 ASP QB 16 no 100.0 100.0 5.217 5.217 0.000 17 5 no 0.000 0 0
1 46 LEU QB 38 no 100.0 100.0 0.761 0.761 0.000 10 3 no 0.001 0 0
1 46 LEU QD 15 no 100.0 100.0 6.419 6.419 0.000 17 5 no 0.000 0 0
1 49 LEU QB 27 no 100.0 100.0 0.454 0.454 0.000 14 6 no 0.001 0 0
1 49 LEU QD 10 no 100.0 100.0 10.814 10.814 0.000 23 9 no 0.003 0 0
1 50 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 50 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 52 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 14 no 100.0 100.0 1.086 1.086 0.000 18 5 no 0.000 0 0
1 54 VAL QG 19 no 100.0 100.0 12.683 12.683 0.000 16 3 no 0.009 0 0
1 55 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 57 GLU QG 41 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 58 VAL QG 8 no 100.0 100.0 14.762 14.762 0.000 28 13 no 0.005 0 0
1 59 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 61 VAL QG 29 no 100.0 100.0 4.341 4.341 0.000 12 3 no 0.035 0 0
1 62 ASN QB 28 no 100.0 100.0 1.213 1.213 0.000 13 4 no 0.000 0 0
1 62 ASN QD 32 no 100.0 100.0 1.476 1.476 0.000 12 6 no 0.000 0 0
1 63 VAL QG 4 no 100.0 100.0 12.733 12.733 0.000 31 10 no 0.006 0 0
1 64 LEU QB 34 no 100.0 100.0 2.982 2.982 0.000 11 6 no 0.000 0 0
1 64 LEU QD 11 no 100.0 100.0 9.941 9.944 0.003 21 9 no 0.075 0 0
1 65 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 52 no 100.0 100.0 2.268 2.268 0.000 7 4 no 0.004 0 0
1 66 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 67 PRO QB 44 no 100.0 100.0 0.784 0.784 0.000 8 1 no 0.000 0 0
1 67 PRO QD 17 no 100.0 100.0 3.673 3.673 0.000 17 8 no 0.024 0 0
1 67 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 68 TYR QB 43 no 100.0 100.0 0.554 0.554 0.000 8 1 no 0.018 0 0
1 69 GLU QB 59 no 100.0 100.0 1.334 1.334 0.000 6 1 no 0.000 0 0
1 69 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 70 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 70 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.074 0 0
1 71 VAL QG 7 no 100.0 100.0 26.258 26.258 0.000 28 9 no 0.008 0 0
1 72 VAL QG 12 no 100.0 100.0 11.002 11.002 0.000 19 3 no 0.022 0 0
1 73 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 74 ARG QB 25 no 100.0 100.0 0.466 0.466 0.000 14 6 no 0.034 0 0
1 74 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.005 0 0
1 74 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 75 ILE QG 40 no 100.0 100.0 2.382 2.382 0.000 9 4 no 0.006 0 0
1 76 GLN QB 51 no 100.0 100.0 6.339 6.339 0.000 7 1 no 0.002 0 0
1 76 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 77 SER QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0
1 78 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.050 0 0
1 80 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 81 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 82 VAL QG 2 no 100.0 100.0 25.596 25.596 0.000 36 14 no 0.006 0 0
1 84 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 84 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.001 0 0
1 85 LEU QB 24 no 100.0 100.0 1.016 1.016 0.000 14 6 no 0.022 0 0
1 85 LEU QD 9 no 100.0 100.0 5.590 5.590 0.000 26 8 no 0.005 0 0
1 86 VAL QG 1 no 100.0 100.0 50.866 50.866 0.000 40 13 no 0.007 0 0
1 87 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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