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 |
|
|
419282 |
2e9j   |
10143 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e9j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.007
_Stereo_assign_list.Total_e_high_states 174.061
_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 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 15 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.032 0 0
1 16 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 PRO QB 54 no 100.0 100.0 0.304 0.304 0.000 8 0 no 0.000 0 0
1 17 PRO QD 49 no 100.0 100.0 0.795 0.795 0.000 9 2 no 0.000 0 0
1 19 TYR QB 22 no 100.0 100.0 0.627 0.627 0.000 14 0 no 0.006 0 0
1 20 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.006 0 0
1 22 SER QB 58 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 23 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.033 0 0
1 23 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 23 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 24 VAL QG 6 no 100.0 100.0 11.986 11.986 0.000 20 2 no 0.000 0 0
1 28 GLY QA 20 no 100.0 100.0 1.416 1.416 0.000 15 6 no 0.009 0 0
1 29 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 PRO QG 33 no 100.0 100.0 1.021 1.021 0.000 12 6 no 0.009 0 0
1 30 GLY QA 27 no 100.0 100.0 1.763 1.763 0.000 13 8 no 0.000 0 0
1 31 LEU QB 50 no 100.0 100.0 2.201 2.202 0.001 9 4 no 0.038 0 0
1 31 LEU QD 2 no 100.0 100.0 26.680 26.680 0.000 33 10 no 0.004 0 0
1 32 SER QB 8 no 100.0 100.0 2.777 2.777 0.000 19 5 no 0.008 0 0
1 33 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 35 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 36 VAL QG 4 no 100.0 100.0 26.876 26.876 0.000 28 13 no 0.001 0 0
1 37 PRO QB 90 no 100.0 100.0 2.095 2.095 0.000 4 0 no 0.007 0 0
1 37 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 40 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.013 0 0
1 41 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 41 PRO QD 16 no 100.0 100.0 1.180 1.180 0.000 16 9 no 0.013 0 0
1 41 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 1 no 100.0 100.0 26.764 26.764 0.000 39 14 no 0.001 0 0
1 43 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 44 PHE QB 19 no 100.0 100.0 0.687 0.687 0.000 15 4 no 0.007 0 0
1 46 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 47 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 18 no 100.0 99.9 0.482 0.483 0.001 15 4 no 0.050 0 0
1 52 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 55 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 56 LEU QD 5 no 100.0 100.0 3.091 3.091 0.000 23 8 no 0.028 0 0
1 58 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 59 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 60 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 62 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 63 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 66 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 67 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 36 no 100.0 100.0 1.354 1.354 0.000 11 4 no 0.000 0 0
1 67 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 31 no 100.0 100.0 0.787 0.787 0.000 12 2 no 0.008 0 0
1 68 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 68 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 71 ILE QG 38 no 100.0 100.0 0.584 0.584 0.000 10 0 no 0.000 0 0
1 73 HIS QB 21 no 100.0 100.0 1.057 1.057 0.000 14 0 no 0.003 0 0
1 74 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QB 35 no 100.0 100.0 0.454 0.454 0.000 11 2 no 0.003 0 0
1 75 ASN QD 24 no 100.0 100.0 2.501 2.501 0.000 13 2 no 0.001 0 0
1 76 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.169 0 0
1 77 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 80 TYR QB 26 no 100.0 100.0 0.654 0.654 0.000 13 4 no 0.000 0 0
1 82 VAL QG 3 no 100.0 100.0 35.149 35.149 0.000 31 5 no 0.006 0 0
1 85 ILE QG 12 no 100.0 100.0 0.764 0.764 0.000 16 5 no 0.009 0 0
1 86 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 86 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 88 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 91 ARG QG 62 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 92 TYR QB 10 no 100.0 100.0 2.071 2.071 0.000 18 5 no 0.013 0 0
1 93 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 94 ILE QG 11 no 100.0 100.0 0.787 0.787 0.000 17 5 no 0.000 0 0
1 95 GLY QA 25 no 100.0 100.0 1.467 1.467 0.000 13 4 no 0.010 0 0
1 96 VAL QG 17 no 100.0 100.0 8.747 8.747 0.000 15 3 no 0.000 0 0
1 98 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.007 0 0
1 99 GLY QA 28 no 100.0 100.0 0.495 0.495 0.000 12 0 no 0.003 0 0
1 100 GLY QA 98 no 100.0 100.0 0.578 0.578 0.000 2 0 no 0.000 0 0
1 101 ASP QB 23 no 100.0 100.0 1.623 1.623 0.000 13 0 no 0.008 0 0
1 102 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 104 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 105 LEU QD 37 no 100.0 100.0 0.559 0.559 0.000 10 0 no 0.000 0 0
1 106 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.029 0 0
1 107 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.010 0 0
1 108 TYR QB 7 no 100.0 100.0 1.597 1.597 0.000 20 8 no 0.011 0 0
1 109 ARG QG 74 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.139 0 0
1 110 ILE QG 9 no 100.0 100.0 2.078 2.078 0.000 19 8 no 0.006 0 0
1 111 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 114 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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