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 |
|
|
420452 |
2ekj   |
10274 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ekj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.019
_Stereo_assign_list.Total_e_high_states 339.018
_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 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 8 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.024 0 0
1 8 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 9 SER QB 62 no 100.0 100.0 1.221 1.221 0.000 7 1 no 0.007 0 0
1 10 PRO QB 31 no 100.0 100.0 1.026 1.026 0.000 15 11 no 0.016 0 0
1 10 PRO QG 64 no 100.0 100.0 2.024 2.024 0.000 7 4 no 0.000 0 0
1 11 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 11 PRO QD 16 no 100.0 100.0 2.821 2.821 0.000 21 9 no 0.016 0 0
1 11 PRO QG 37 no 100.0 100.0 2.892 2.892 0.000 13 6 no 0.011 0 0
1 12 SER QB 44 no 100.0 100.0 1.169 1.169 0.000 10 0 no 0.003 0 0
1 13 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 14 LEU QD 6 no 100.0 100.0 45.811 45.811 0.000 31 5 no 0.024 0 0
1 16 LEU QB 38 no 100.0 100.0 1.000 1.000 0.000 13 9 no 0.011 0 0
1 16 LEU QD 5 no 100.0 100.0 19.087 19.087 0.000 33 7 no 0.029 0 0
1 18 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 21 PRO QB 50 no 100.0 100.0 2.661 2.661 0.000 9 0 no 0.006 0 0
1 21 PRO QD 41 no 100.0 99.9 1.254 1.256 0.002 11 0 no 0.184 0 0
1 21 PRO QG 81 no 100.0 100.0 1.122 1.122 0.000 5 0 no 0.017 0 0
1 22 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 23 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 24 LEU QB 25 no 100.0 100.0 2.884 2.884 0.000 17 8 no 0.013 0 0
1 24 LEU QD 1 no 100.0 100.0 24.240 24.240 0.000 44 11 no 0.012 0 0
1 25 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 26 VAL QG 7 no 100.0 100.0 24.824 24.824 0.000 30 6 no 0.009 0 0
1 27 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 28 TRP QB 18 no 100.0 100.0 5.651 5.651 0.000 20 8 no 0.009 0 0
1 30 PRO QB 78 no 100.0 100.0 0.656 0.656 0.000 6 4 no 0.000 0 0
1 30 PRO QD 63 no 100.0 100.0 1.009 1.009 0.000 7 3 no 0.000 0 0
1 30 PRO QG 55 no 100.0 100.0 2.605 2.605 0.000 8 2 no 0.006 0 0
1 31 PRO QD 34 no 100.0 100.0 3.895 3.895 0.000 14 6 no 0.000 0 0
1 31 PRO QG 24 no 100.0 100.0 2.656 2.656 0.000 17 5 no 0.007 0 0
1 32 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
1 33 GLY QA 61 no 100.0 100.0 0.666 0.666 0.000 7 0 no 0.005 0 0
1 34 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ARG QG 89 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.228 0 0
1 35 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.016 0 0
1 36 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.004 0 0
1 37 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 38 TYR QB 19 no 100.0 100.0 1.869 1.869 0.000 20 9 no 0.015 0 0
1 39 TRP QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 40 LEU QB 13 no 100.0 100.0 4.587 4.587 0.000 25 12 no 0.025 0 0
1 40 LEU QD 10 no 100.0 100.0 32.155 32.155 0.000 28 9 no 0.053 0 0
1 42 TYR QB 35 no 100.0 100.0 0.847 0.847 0.000 14 8 no 0.037 0 0
1 44 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 48 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 85 no 100.0 100.0 1.109 1.109 0.000 4 0 no 0.000 0 0
1 51 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 52 LYS QB 39 no 100.0 100.0 1.350 1.350 0.000 12 2 no 0.022 0 0
1 52 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 VAL QG 9 no 100.0 100.0 13.068 13.068 0.000 29 8 no 0.026 0 0
1 56 VAL QG 3 no 100.0 100.0 38.926 38.926 0.000 38 18 no 0.014 0 0
1 57 PRO QB 30 no 100.0 99.9 1.602 1.603 0.001 15 5 no 0.072 0 0
1 57 PRO QD 42 no 100.0 100.0 2.151 2.152 0.000 11 5 no 0.022 0 0
1 60 ARG QB 51 no 100.0 100.0 1.525 1.525 0.000 9 3 no 0.023 0 0
1 60 ARG QD 58 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 60 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 61 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 63 VAL QG 28 no 100.0 100.0 2.761 2.761 0.000 15 2 no 0.041 0 0
1 65 LEU QB 21 no 100.0 99.9 2.268 2.270 0.002 19 11 no 0.083 0 0
1 65 LEU QD 4 no 100.0 100.0 22.615 22.615 0.000 37 22 no 0.010 0 0
1 66 PRO QB 84 no 100.0 99.9 1.118 1.119 0.001 4 0 no 0.067 0 0
1 66 PRO QD 48 no 100.0 99.9 1.341 1.343 0.002 10 6 no 0.083 0 0
1 66 PRO QG 80 no 100.0 100.0 0.687 0.687 0.000 5 0 no 0.000 0 0
1 67 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 26 no 100.0 100.0 2.491 2.491 0.000 16 5 no 0.004 0 0
1 68 LEU QD 2 no 100.0 100.0 23.484 23.484 0.000 39 12 no 0.032 0 0
1 69 GLN QB 27 no 100.0 100.0 2.660 2.660 0.000 15 2 no 0.028 0 0
1 69 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 75 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 75 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 75 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 77 LEU QB 36 no 100.0 100.0 4.518 4.518 0.000 13 0 no 0.013 0 0
1 77 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 78 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.007 0 0
1 81 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.005 0 0
1 82 TYR QB 17 no 100.0 100.0 2.659 2.659 0.000 20 2 no 0.024 0 0
1 85 GLY QA 23 no 100.0 100.0 1.364 1.364 0.000 18 9 no 0.004 0 0
1 86 ARG QB 14 no 100.0 100.0 1.222 1.222 0.000 24 6 no 0.007 0 0
1 86 ARG QD 33 no 0.0 0.0 0.000 0.000 0.000 14 6 no 0.020 0 0
1 86 ARG QG 29 no 100.0 100.0 1.386 1.386 0.000 15 3 no 0.005 0 0
1 87 SER QB 12 no 100.0 100.0 4.423 4.423 0.000 25 6 no 0.016 0 0
1 88 GLU QB 79 no 100.0 100.0 0.909 0.909 0.000 5 0 no 0.000 0 0
1 90 VAL QG 8 no 100.0 100.0 11.093 11.095 0.002 30 10 no 0.119 0 0
1 94 GLY QA 20 no 100.0 99.9 1.637 1.638 0.001 20 12 no 0.095 0 0
1 95 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 95 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 98 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 99 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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