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 |
|
|
638855 |
6k51   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k51
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 28.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.492
_Stereo_assign_list.Total_e_high_states 113.213
_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 1 GLY QA 40 no 75.0 34.8 0.065 0.188 0.123 6 3 no 0.753 0 3
1 2 PHE QB 10 no 90.0 56.6 0.548 0.969 0.421 14 5 yes 0.930 0 13
1 3 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 CYS QB 26 no 70.0 61.3 1.011 1.649 0.638 10 7 yes 1.430 3 9
1 5 ASN QB 12 no 70.0 19.9 0.174 0.874 0.700 14 10 yes 0.772 0 12
1 5 ASN QD 35 no 100.0 80.9 1.232 1.524 0.292 7 4 no 0.205 0 0
1 6 GLY QA 34 yes 100.0 100.0 1.309 1.309 0.000 7 4 no 0.032 0 0
1 7 PRO QB 21 no 100.0 99.1 1.790 1.805 0.016 11 6 no 0.210 0 0
1 7 PRO QD 2 no 100.0 71.7 0.974 1.359 0.385 16 10 no 0.141 0 0
1 7 PRO QG 18 no 100.0 100.0 1.581 1.581 0.000 12 7 no 0.055 0 0
1 8 TRP QB 29 no 95.0 96.6 0.601 0.622 0.021 8 1 no 0.454 0 0
1 9 GLN QB 58 no 80.0 99.1 0.588 0.593 0.005 1 0 no 0.196 0 0
1 9 GLN QE 36 no 95.0 86.6 0.564 0.651 0.087 7 7 no 0.000 0 0
1 9 GLN QG 11 yes 100.0 62.9 0.681 1.082 0.401 14 10 yes 1.073 1 9
1 10 GLU QB 51 no 75.0 100.0 0.390 0.390 0.000 3 1 no 0.049 0 0
1 10 GLU QG 25 no 60.0 49.8 1.613 3.240 1.627 10 7 yes 2.126 10 19
1 11 ASP QB 48 no 45.0 40.3 0.010 0.026 0.015 4 1 no 0.221 0 0
1 12 ASP QB 28 no 80.0 58.1 0.139 0.239 0.100 8 0 no 0.644 0 4
1 13 LEU QB 32 no 80.0 64.5 0.041 0.064 0.023 7 2 no 0.388 0 0
1 13 LEU QD 31 no 100.0 100.0 13.585 13.587 0.002 8 4 no 0.089 0 0
1 14 LYS QB 43 yes 80.0 91.1 1.277 1.401 0.124 5 1 no 0.837 0 4
1 14 LYS QD 37 no 80.0 51.6 0.058 0.113 0.055 6 0 no 0.619 0 2
1 14 LYS QE 57 no 60.0 49.9 0.437 0.875 0.438 1 0 yes 1.499 10 10
1 15 CYS QB 39 no 65.0 80.0 1.747 2.185 0.438 6 2 no 0.743 0 10
1 16 HIS QB 13 no 100.0 100.0 0.370 0.370 0.000 13 2 no 0.000 0 0
1 17 ASN QB 16 no 100.0 98.1 0.878 0.895 0.017 12 4 no 0.174 0 0
1 17 ASN QD 7 no 100.0 99.1 0.572 0.577 0.005 15 6 no 0.167 0 0
1 18 HIS QB 14 no 100.0 98.6 1.101 1.116 0.015 13 4 no 0.244 0 0
1 19 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 20 LYS QD 53 yes 90.0 91.1 1.697 1.863 0.166 3 2 yes 1.436 2 2
1 20 LYS QE 56 no 65.0 25.7 0.231 0.899 0.668 1 0 yes 1.493 7 7
1 20 LYS QG 47 yes 90.0 97.1 2.231 2.297 0.066 4 1 no 0.724 0 2
1 21 SER QB 45 no 60.0 97.1 0.027 0.027 0.001 4 0 no 0.126 0 0
1 22 ILE QG 3 yes 100.0 97.9 0.834 0.852 0.018 15 0 no 0.227 0 0
1 23 LYS QB 23 no 100.0 97.7 0.753 0.771 0.018 10 4 no 0.234 0 0
1 23 LYS QD 52 no 30.0 88.2 0.153 0.173 0.020 3 2 yes 1.235 1 5
1 23 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 LYS QG 4 yes 100.0 99.3 1.827 1.840 0.014 15 4 no 0.093 0 0
1 24 GLY QA 42 yes 90.0 59.4 0.123 0.207 0.084 5 0 no 0.996 0 2
1 25 TYR QB 9 no 100.0 96.3 2.391 2.482 0.092 14 5 no 0.131 0 0
1 26 LYS QB 8 yes 100.0 98.7 3.682 3.730 0.048 14 4 no 0.378 0 0
1 26 LYS QD 55 no 70.0 93.8 0.033 0.035 0.002 2 2 no 0.378 0 0
1 26 LYS QE 50 no 25.0 28.4 0.096 0.336 0.241 3 1 no 0.969 0 7
1 26 LYS QG 33 no 100.0 100.0 1.872 1.872 0.001 7 4 no 0.101 0 0
1 27 GLY QA 6 yes 100.0 80.4 5.186 6.449 1.263 15 6 no 0.244 0 0
1 28 GLY QA 44 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 29 TYR QB 27 yes 100.0 99.4 0.291 0.293 0.002 9 3 no 0.094 0 0
1 30 CYS QB 17 no 100.0 89.6 1.406 1.570 0.164 12 6 yes 1.088 1 5
1 32 LYS QB 30 yes 95.0 98.2 2.309 2.351 0.042 8 4 no 0.734 0 1
1 32 LYS QG 41 yes 95.0 91.7 0.232 0.253 0.021 6 4 no 0.512 0 1
1 33 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 34 GLY QA 20 yes 100.0 88.4 4.345 4.917 0.572 11 6 no 0.109 0 0
1 35 PHE QB 19 no 100.0 98.9 0.653 0.660 0.007 11 4 no 0.125 0 0
1 36 VAL QG 1 no 100.0 92.9 27.780 29.899 2.119 21 6 no 0.239 0 0
1 37 CYS QB 22 no 60.0 61.7 1.276 2.070 0.793 10 3 yes 1.899 12 15
1 38 LYS QB 5 yes 100.0 99.7 4.496 4.512 0.015 15 6 no 0.218 0 0
1 38 LYS QD 49 no 70.0 68.3 0.159 0.232 0.073 3 1 yes 0.743 0 10
1 38 LYS QG 46 no 70.0 45.1 0.015 0.034 0.019 4 1 no 0.314 0 0
1 39 CYS QB 15 yes 100.0 99.9 0.945 0.946 0.001 12 3 no 0.085 0 0
1 40 TYR QB 24 yes 100.0 99.5 2.347 2.359 0.012 10 5 no 0.139 0 0
stop_
save_
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