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 |
|
|
443541 |
2ker   |
16157 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ker
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.455
_Stereo_assign_list.Total_e_high_states 313.793
_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 5 PRO QB 34 no 100.0 99.6 0.296 0.298 0.001 13 4 no 0.084 0 0
1 5 PRO QD 39 no 100.0 99.3 0.767 0.773 0.005 12 6 no 0.075 0 0
1 6 VAL QG 25 no 100.0 98.6 10.883 11.035 0.153 16 3 yes 1.078 1 1
1 8 GLU QB 42 no 100.0 99.0 1.345 1.358 0.013 11 1 no 0.215 0 0
1 10 VAL QG 4 no 100.0 100.0 47.404 47.426 0.021 46 11 no 0.142 0 0
1 11 GLU QG 47 no 100.0 99.9 2.755 2.757 0.002 9 0 no 0.073 0 0
1 12 TYR QB 59 no 100.0 100.0 0.106 0.106 0.000 2 1 no 0.000 0 0
1 18 TYR QB 27 no 100.0 97.0 1.624 1.673 0.050 15 0 no 0.256 0 0
1 20 ASP QB 21 no 100.0 99.2 3.013 3.038 0.024 18 0 no 0.197 0 0
1 21 VAL QG 5 no 100.0 99.9 31.207 31.224 0.017 42 10 no 0.120 0 0
1 22 HIS QB 57 no 100.0 99.3 3.524 3.549 0.025 2 0 no 0.220 0 0
1 23 ASN QB 12 no 100.0 91.0 5.725 6.288 0.563 24 3 no 0.191 0 0
1 24 GLY QA 52 yes 100.0 99.9 3.021 3.024 0.003 6 1 no 0.111 0 0
1 25 CYS QB 15 no 100.0 99.5 5.365 5.391 0.026 23 4 no 0.171 0 0
1 27 ASP QB 20 no 100.0 99.9 6.269 6.277 0.008 19 6 no 0.134 0 0
1 29 VAL QG 10 no 100.0 99.9 5.739 5.747 0.008 26 6 no 0.120 0 0
1 30 SER QB 9 no 100.0 99.5 5.108 5.134 0.026 26 5 no 0.145 0 0
1 31 VAL QG 18 no 100.0 99.8 21.177 21.214 0.038 21 8 no 0.173 0 0
1 33 VAL QG 2 no 100.0 99.7 9.702 9.736 0.034 58 18 no 0.166 0 0
1 34 GLU QB 31 no 95.0 83.4 0.269 0.323 0.054 14 3 no 0.267 0 0
1 35 TYR QB 16 no 100.0 95.3 0.801 0.840 0.040 22 4 no 0.263 0 0
1 37 HIS QB 36 no 100.0 99.5 0.852 0.857 0.004 12 3 no 0.124 0 0
1 38 GLY QA 56 no 50.0 87.9 0.010 0.011 0.001 4 0 no 0.264 0 0
1 39 GLN QB 60 no 90.0 99.9 0.441 0.441 0.000 2 2 no 0.085 0 0
1 39 GLN QG 45 no 100.0 99.6 0.203 0.204 0.001 10 1 no 0.078 0 0
1 40 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 PRO QB 46 no 100.0 99.5 7.441 7.480 0.039 10 2 no 0.267 0 0
1 43 CYS QB 43 no 100.0 99.7 2.512 2.520 0.008 11 2 no 0.166 0 0
1 44 ARG QD 35 no 100.0 95.8 1.061 1.107 0.046 13 5 no 0.280 0 0
1 44 ARG QG 37 no 100.0 98.6 1.155 1.171 0.017 12 4 no 0.280 0 0
1 45 VAL QG 7 no 100.0 99.7 18.660 18.712 0.052 29 8 no 0.198 0 0
1 47 GLU QB 22 no 100.0 99.8 1.554 1.557 0.003 18 9 no 0.076 0 0
1 47 GLU QG 11 no 100.0 72.2 7.453 10.321 2.868 25 12 no 0.215 0 0
1 48 PRO QB 8 no 100.0 59.3 5.241 8.838 3.596 28 11 no 0.130 0 0
1 48 PRO QD 6 no 100.0 99.2 4.363 4.398 0.035 36 17 no 0.206 0 0
1 48 PRO QG 14 no 100.0 99.8 3.864 3.870 0.007 24 10 no 0.088 0 0
1 49 GLY QA 53 yes 100.0 99.7 0.603 0.605 0.002 5 1 no 0.067 0 0
1 50 GLY QA 24 yes 100.0 99.8 5.612 5.621 0.010 17 4 no 0.109 0 0
1 51 TRP QB 41 no 100.0 99.9 1.816 1.818 0.002 11 0 no 0.090 0 0
1 54 PHE QB 17 no 100.0 99.7 7.388 7.413 0.024 22 6 no 0.183 0 0
1 56 GLY QA 40 yes 100.0 81.8 0.212 0.260 0.047 11 0 no 0.281 0 0
1 57 TYR QB 29 no 100.0 94.8 0.520 0.549 0.029 14 1 no 0.244 0 0
1 58 GLY QA 55 no 80.0 27.2 0.002 0.006 0.004 4 0 no 0.240 0 0
1 60 ASP QB 54 no 85.0 85.8 0.129 0.150 0.021 4 0 no 0.321 0 0
1 61 GLY QA 49 yes 90.0 98.3 1.271 1.294 0.022 8 0 no 0.203 0 0
1 62 ASN QB 26 no 100.0 97.4 1.832 1.882 0.050 16 4 no 0.405 0 0
1 62 ASN QD 19 no 100.0 94.3 0.650 0.689 0.039 21 13 no 0.405 0 0
1 63 TYR QB 44 no 100.0 99.6 1.928 1.936 0.008 10 1 no 0.257 0 0
1 64 VAL QG 3 no 100.0 99.4 26.292 26.444 0.152 47 10 no 0.370 0 0
1 66 GLY QA 30 yes 100.0 99.6 1.366 1.371 0.005 14 3 no 0.119 0 0
1 67 LEU QB 13 no 100.0 99.7 3.359 3.369 0.010 24 10 no 0.142 0 0
1 67 LEU QD 1 no 100.0 99.3 14.858 14.961 0.104 68 25 no 0.222 0 0
1 68 HIS QB 23 no 100.0 96.5 1.446 1.498 0.052 17 2 no 0.241 0 0
1 70 CYS QB 28 no 100.0 99.6 0.558 0.560 0.002 15 1 no 0.120 0 0
1 71 ASP QB 32 no 100.0 99.8 8.662 8.683 0.021 14 4 no 0.175 0 0
1 72 PRO QB 33 no 100.0 99.3 1.431 1.440 0.009 14 5 no 0.129 0 0
1 72 PRO QD 58 no 100.0 95.1 0.657 0.692 0.034 2 1 no 0.271 0 0
1 72 PRO QG 38 no 100.0 99.4 2.721 2.737 0.016 12 5 no 0.109 0 0
1 75 PRO QB 51 no 100.0 99.8 0.567 0.568 0.001 8 4 no 0.044 0 0
1 75 PRO QD 48 no 100.0 100.0 0.550 0.550 0.000 9 4 no 0.047 0 0
stop_
save_
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