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 |
|
|
486777 |
2kym   |
16970 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kym
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.7
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 32.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 390.544
_Stereo_assign_list.Total_e_high_states 553.065
_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 3 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 2 no 65.0 0.0 0.000 36.007 36.007 18 0 yes 4.149 97 117
1 5 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 7 VAL QG 1 no 100.0 87.2 55.725 63.878 8.152 28 4 yes 2.880 40 40
1 9 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TYR QB 43 no 100.0 100.0 1.357 1.357 0.000 5 1 no 0.008 0 0
1 11 GLU QB 12 no 100.0 100.0 1.708 1.708 0.000 11 5 no 0.008 0 0
1 11 GLU QG 7 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.011 0 0
1 12 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 15 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QB 9 no 100.0 100.0 0.954 0.954 0.000 12 2 no 0.000 0 0
1 16 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 ARG QG 42 no 100.0 100.0 1.289 1.289 0.000 5 0 no 0.005 0 0
1 18 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QD 6 no 100.0 0.0 0.000 0.237 0.237 14 4 yes 1.210 1 7
1 21 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 VAL QG 5 no 0.0 0.0 0.000 0.002 0.002 14 4 no 0.089 0 0
1 23 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 24 PRO QB 19 no 100.0 100.0 3.966 3.966 0.000 9 0 no 0.027 0 0
1 24 PRO QD 3 no 100.0 100.0 2.635 2.635 0.000 17 8 no 0.004 0 0
1 24 PRO QG 18 no 100.0 100.0 1.433 1.433 0.000 9 0 no 0.033 0 0
1 25 GLY QA 60 no 100.0 100.0 2.229 2.229 0.000 3 3 no 0.000 0 0
1 26 GLU QB 4 no 100.0 100.0 4.299 4.299 0.000 15 2 no 0.029 0 0
1 26 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 27 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 27 ASN QD 38 no 100.0 100.0 0.687 0.687 0.000 6 1 no 0.013 0 0
1 28 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 28 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 29 SER QB 8 no 100.0 100.0 2.354 2.354 0.000 13 2 no 0.028 0 0
1 30 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 CYS QB 26 no 75.0 100.0 0.146 0.146 0.000 8 0 no 0.000 0 0
1 33 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TYR QB 17 no 100.0 100.0 2.330 2.331 0.000 9 0 no 0.040 0 0
1 35 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QB 58 yes 100.0 22.9 5.839 25.547 19.707 4 1 yes 3.793 20 20
1 37 GLU QG 25 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.195 0 0
1 38 TRP QB 24 no 100.0 50.4 5.468 10.849 5.381 8 0 yes 2.563 20 20
1 39 PHE QB 13 yes 100.0 45.0 8.009 17.798 9.788 10 0 yes 3.099 40 60
1 40 ILE QG 34 no 100.0 93.6 4.887 5.220 0.333 6 0 yes 1.658 3 5
1 42 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 PRO QB 52 no 100.0 79.2 6.241 7.882 1.641 4 0 yes 2.168 13 18
1 43 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 44 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 45 ASN QB 70 no 100.0 0.0 0.000 13.203 13.203 2 0 yes 3.591 40 40
1 45 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 46 ARG QB 51 no 0.0 0.0 0.000 0.274 0.274 4 0 no 0.797 0 10
1 60 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 77 no 100.0 0.0 0.000 7.328 7.328 2 2 yes 2.098 40 40
1 66 PRO QB 66 no 60.0 7.1 1.911 27.081 25.169 2 0 yes 6.203 20 20
1 68 LYS QB 10 no 100.0 33.9 25.318 74.766 49.448 12 4 yes 5.769 100 120
1 69 TYR QB 50 no 60.0 0.1 0.058 44.244 44.186 4 0 yes 5.533 40 40
1 75 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 77 ARG QB 44 no 100.0 25.7 8.931 34.777 25.847 5 2 yes 4.642 20 20
1 77 ARG QG 40 no 100.0 0.0 0.000 3.344 3.344 6 2 yes 0.870 0 70
1 78 GLU QB 28 no 100.0 48.6 3.414 7.021 3.607 8 1 yes 2.004 20 20
1 78 GLU QG 29 yes 90.0 56.8 6.051 10.658 4.607 8 3 yes 1.890 44 60
1 81 MET QG 14 yes 100.0 2.0 1.382 67.413 66.031 10 1 yes 5.406 99 110
1 83 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 33 no 100.0 0.0 0.000 0.137 0.137 6 0 no 0.620 0 1
1 86 GLU QB 32 no 95.0 13.9 0.219 1.571 1.352 7 0 yes 1.255 20 20
1 87 PHE QB 47 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.229 0 0
1 93 GLU QG 46 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.107 0 0
1 94 GLN QB 23 yes 100.0 24.2 1.718 7.099 5.380 8 0 yes 2.009 44 55
1 95 TRP QB 22 no 80.0 0.0 0.000 22.888 22.888 8 0 yes 4.104 40 40
1 96 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ARG QG 21 no 100.0 0.0 0.000 1.097 1.097 8 0 yes 1.446 8 18
1 102 TYR QB 20 yes 100.0 44.0 1.284 2.916 1.631 9 3 yes 1.688 15 17
1 103 LYS QB 57 no 70.0 36.5 0.678 1.855 1.177 4 1 yes 1.266 3 16
1 103 LYS QG 39 no 100.0 0.0 0.000 0.880 0.880 6 2 no 0.931 0 8
1 104 GLU QB 64 no 100.0 0.0 0.000 31.660 31.660 2 0 yes 5.650 40 40
2 12 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PRO QB 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
2 13 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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