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 |
|
|
586686 |
2mr8   |
25065 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mr8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 14.4
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 12.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.621
_Stereo_assign_list.Total_e_high_states 94.985
_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 LYS QD 78 no 70.0 83.8 0.062 0.074 0.012 2 1 no 0.328 0 0
1 5 LYS QG 56 no 65.0 81.4 0.061 0.075 0.014 4 1 no 0.328 0 0
1 7 PRO QB 57 no 10.0 78.1 0.009 0.012 0.003 4 2 no 0.000 0 0
1 7 PRO QD 87 yes 90.0 99.8 0.111 0.111 0.000 1 0 no 0.056 0 0
1 8 GLU QB 75 no 100.0 28.7 0.000 0.000 0.000 2 0 no 0.068 0 0
1 12 GLU QB 34 yes 100.0 76.6 0.169 0.221 0.052 8 4 no 0.000 0 0
1 12 GLU QG 25 yes 95.0 95.0 0.418 0.440 0.022 9 2 no 0.516 0 1
1 13 LYS QB 86 no 100.0 100.0 2.041 2.041 0.000 1 0 no 0.016 0 0
1 13 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LYS QG 24 no 100.0 97.4 0.940 0.965 0.025 9 2 no 0.270 0 0
1 14 VAL QG 1 no 100.0 98.5 5.398 5.482 0.084 29 11 no 0.489 0 0
1 15 LEU QB 18 no 100.0 100.0 1.082 1.082 0.000 11 6 no 0.000 0 0
1 15 LEU QD 2 no 100.0 99.2 15.396 15.521 0.125 29 12 no 0.306 0 0
1 18 LEU QB 35 yes 100.0 100.0 1.819 1.819 0.000 7 1 no 0.000 0 0
1 18 LEU QD 9 no 100.0 99.8 5.429 5.440 0.010 21 8 no 0.179 0 0
1 19 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 GLU QG 49 no 35.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 22 ILE QG 30 no 100.0 100.0 0.105 0.105 0.000 8 1 no 0.000 0 0
1 23 LEU QB 11 no 95.0 98.3 0.094 0.095 0.002 16 9 no 0.175 0 0
1 23 LEU QD 4 no 95.0 85.7 0.750 0.875 0.125 28 18 no 0.817 0 3
1 25 VAL QG 6 no 55.0 30.4 0.326 1.072 0.746 24 12 no 0.752 0 11
1 26 GLU QB 64 no 65.0 61.2 0.462 0.756 0.293 3 1 no 0.941 0 11
1 26 GLU QG 38 no 50.0 75.9 0.328 0.432 0.104 6 0 no 0.750 0 3
1 27 ARG QB 74 no 100.0 25.1 0.002 0.007 0.005 2 0 no 0.372 0 0
1 27 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 VAL QG 3 no 70.0 43.9 0.725 1.652 0.927 28 12 yes 0.891 0 17
1 29 GLY QA 48 no 35.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 30 VAL QG 13 yes 85.0 70.2 0.937 1.336 0.399 15 5 yes 1.236 1 4
1 31 ASP QB 63 no 35.0 59.0 0.008 0.013 0.005 3 1 no 0.183 0 0
1 32 ASP QB 14 yes 100.0 80.1 0.443 0.554 0.110 13 6 no 0.000 0 0
1 34 PHE QB 50 yes 100.0 92.4 0.294 0.318 0.024 5 1 no 0.000 0 0
1 37 LEU QB 22 no 100.0 100.0 0.635 0.635 0.000 10 6 no 0.000 0 0
1 37 LEU QD 15 no 100.0 97.5 3.111 3.189 0.079 13 7 no 0.813 0 1
1 39 GLY QA 58 yes 100.0 92.9 0.116 0.125 0.009 4 4 no 0.384 0 0
1 40 SER QB 77 no 60.0 25.0 0.085 0.341 0.255 2 1 yes 1.180 2 6
1 43 LEU QB 33 yes 100.0 100.0 0.775 0.775 0.000 8 4 no 0.000 0 0
1 43 LEU QD 17 no 90.0 95.1 5.315 5.590 0.274 12 7 no 0.916 0 6
1 45 MET QB 55 no 100.0 97.8 0.014 0.014 0.000 4 0 no 0.185 0 0
1 45 MET QG 47 no 35.0 78.3 0.040 0.051 0.011 5 0 no 0.231 0 0
1 46 ARG QD 84 no 30.0 82.5 0.010 0.013 0.002 1 0 no 0.178 0 0
1 46 ARG QG 54 no 90.0 88.5 0.000 0.000 0.000 4 0 no 0.077 0 0
1 47 LEU QB 21 no 100.0 100.0 1.646 1.646 0.000 10 3 no 0.010 0 0
1 47 LEU QD 8 no 85.0 68.8 2.418 3.515 1.097 22 8 yes 2.180 3 7
1 48 ILE QG 27 no 95.0 98.5 2.825 2.868 0.043 9 4 no 0.818 0 1
1 50 ARG QB 52 no 100.0 99.3 0.805 0.811 0.006 5 3 no 0.122 0 0
1 50 ARG QD 42 no 90.0 98.6 0.014 0.015 0.000 6 1 no 0.297 0 0
1 50 ARG QG 46 no 100.0 99.9 1.388 1.390 0.002 5 0 no 0.168 0 0
1 51 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 52 ARG QB 45 no 85.0 100.0 0.033 0.033 0.000 5 0 no 0.000 0 0
1 52 ARG QD 73 no 60.0 54.4 0.122 0.224 0.102 2 0 no 0.866 0 3
1 52 ARG QG 83 no 95.0 96.6 1.329 1.376 0.047 1 0 no 0.973 0 1
1 53 GLU QB 41 no 95.0 64.4 0.000 0.000 0.000 6 1 no 0.046 0 0
1 53 GLU QG 40 no 100.0 93.6 0.008 0.009 0.001 6 1 no 0.244 0 0
1 54 GLU QB 31 no 100.0 66.0 0.996 1.510 0.514 8 3 no 0.000 0 0
1 54 GLU QG 44 yes 100.0 100.0 0.261 0.261 0.000 6 3 no 0.000 0 0
1 55 LEU QB 20 no 100.0 99.9 1.208 1.209 0.001 10 3 no 0.084 0 0
1 55 LEU QD 10 no 60.0 71.3 3.695 5.186 1.491 20 7 yes 1.475 12 24
1 57 VAL QG 19 no 30.0 14.8 0.185 1.248 1.063 10 1 yes 1.564 7 20
1 58 ASP QB 59 no 25.0 60.2 0.061 0.101 0.040 3 0 no 0.747 0 1
1 59 LEU QB 51 no 10.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 59 LEU QD 12 no 25.0 20.0 0.338 1.693 1.355 16 11 yes 1.439 4 15
1 60 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 PRO QD 65 no 95.0 90.6 1.513 1.670 0.157 3 2 no 0.000 0 0
1 60 PRO QG 90 no 15.0 34.8 0.004 0.011 0.007 1 1 no 0.000 0 0
1 61 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 ARG QB 72 no 20.0 15.1 0.000 0.001 0.001 2 0 no 0.110 0 0
1 63 GLN QB 39 no 35.0 45.9 0.094 0.205 0.111 6 1 no 0.595 0 3
1 63 GLN QG 76 no 35.0 1.0 0.006 0.553 0.547 2 1 no 0.874 0 5
1 64 LEU QB 36 no 20.0 93.5 0.095 0.102 0.007 7 2 no 0.363 0 0
1 64 LEU QD 5 yes 100.0 61.1 1.029 1.683 0.654 25 14 yes 1.298 4 17
1 65 PHE QB 53 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.108 0 0
1 66 SER QB 71 no 50.0 85.8 0.002 0.003 0.000 2 0 no 0.089 0 0
1 67 SER QB 61 no 15.0 97.8 0.015 0.016 0.000 3 1 no 0.084 0 0
1 68 PRO QB 70 no 10.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 68 PRO QD 37 no 80.0 75.2 0.034 0.046 0.011 6 0 no 0.342 0 0
1 70 PRO QB 23 yes 90.0 95.0 0.759 0.799 0.040 9 2 no 0.700 0 2
1 70 PRO QD 28 no 95.0 98.8 0.341 0.345 0.004 8 0 no 0.277 0 0
1 70 PRO QG 81 no 10.0 83.1 0.031 0.038 0.006 1 0 no 0.354 0 0
1 72 GLY QA 69 no 95.0 99.9 0.006 0.006 0.000 2 0 no 0.200 0 0
1 73 VAL QG 7 no 100.0 99.8 7.018 7.030 0.012 23 13 no 0.245 0 0
1 75 ARG QB 68 no 100.0 97.3 0.102 0.105 0.003 2 0 no 0.123 0 0
1 75 ARG QD 67 no 25.0 97.9 0.007 0.007 0.000 2 0 no 0.054 0 0
1 75 ARG QG 29 no 65.0 40.3 0.027 0.068 0.040 8 1 no 0.436 0 0
1 77 LEU QB 26 no 60.0 43.7 0.390 0.892 0.502 9 3 yes 1.463 3 9
1 77 LEU QD 16 no 40.0 4.2 0.226 5.345 5.119 12 2 yes 2.452 34 58
1 80 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 GLN QB 89 no 45.0 38.4 0.283 0.738 0.455 1 1 no 0.771 0 1
1 89 PHE QB 88 yes 75.0 51.7 0.486 0.940 0.455 1 1 yes 1.369 4 8
1 90 GLU QB 66 no 75.0 79.2 0.025 0.032 0.007 2 0 no 0.566 0 1
1 91 LYS QB 79 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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