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 |
|
|
640982 |
6nnb   |
30559 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nnb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 52.3
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 47.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 155.447
_Stereo_assign_list.Total_e_high_states 385.334
_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 4 MET QB 64 no 75.0 95.8 0.026 0.028 0.001 2 0 no 0.438 0 0
1 4 MET QG 60 no 95.0 100.0 0.013 0.013 0.000 4 0 no 0.398 0 0
1 5 GLU QB 55 no 70.0 95.9 0.034 0.035 0.001 5 0 no 0.396 0 0
1 6 LEU QB 54 yes 100.0 99.5 1.326 1.333 0.007 5 0 no 0.213 0 0
1 7 ASP QB 53 yes 80.0 96.8 0.157 0.162 0.005 5 0 no 0.141 0 0
1 8 LEU QB 30 yes 100.0 95.7 3.277 3.425 0.149 10 2 no 0.672 0 1
1 9 GLN QB 36 yes 100.0 100.0 0.520 0.520 0.000 10 6 no 0.000 0 0
1 9 GLN QE 33 no 100.0 90.3 1.133 1.254 0.121 10 4 no 0.085 0 0
1 10 PRO QB 56 no 95.0 62.2 1.140 1.833 0.693 5 1 no 0.186 0 0
1 10 PRO QD 28 no 100.0 25.1 0.258 1.030 0.772 11 5 no 0.036 0 0
1 10 PRO QG 62 yes 100.0 99.4 0.140 0.141 0.001 3 1 no 0.056 0 0
1 11 GLY QA 59 no 100.0 36.5 5.292 14.513 9.220 4 0 yes 3.877 32 42
1 12 ASP QB 8 yes 95.0 7.5 0.896 11.884 10.987 22 8 yes 4.150 34 44
1 14 VAL QG 3 no 100.0 73.5 22.049 30.004 7.955 34 3 yes 3.484 20 22
1 15 LYS QB 26 yes 95.0 99.2 0.662 0.667 0.006 12 4 no 0.107 0 0
1 15 LYS QD 40 yes 95.0 5.3 1.682 31.513 29.830 9 3 yes 5.446 39 39
1 15 LYS QE 42 yes 100.0 39.8 7.906 19.840 11.934 9 4 yes 4.097 48 57
1 15 LYS QG 18 yes 95.0 70.3 3.170 4.509 1.340 13 2 yes 2.620 5 7
1 16 VAL QG 7 yes 95.0 63.4 3.064 4.834 1.770 23 4 yes 1.968 10 25
1 17 LEU QB 10 yes 100.0 99.2 1.663 1.677 0.013 19 5 no 0.124 0 0
1 17 LEU QD 2 yes 100.0 40.8 4.411 10.814 6.404 40 8 yes 1.676 44 143
1 18 GLU QG 31 yes 100.0 98.3 2.678 2.724 0.046 10 3 no 0.687 0 1
1 19 SER QB 20 yes 80.0 44.3 1.662 3.750 2.088 13 4 no 0.516 0 1
1 22 LEU QB 32 yes 100.0 96.8 1.325 1.368 0.044 10 4 no 0.024 0 0
1 22 LEU QD 19 no 100.0 95.9 21.634 22.569 0.934 13 4 yes 1.251 1 5
1 23 GLY QA 44 no 15.0 67.9 0.310 0.457 0.147 8 2 yes 1.747 3 3
1 24 TRP QB 14 yes 100.0 100.0 3.232 3.232 0.000 16 5 no 0.019 0 0
1 25 VAL QG 5 no 90.0 70.8 14.769 20.857 6.088 30 5 yes 4.221 24 53
1 26 ARG QB 39 yes 95.0 8.7 0.127 1.463 1.336 9 1 yes 2.627 8 16
1 29 VAL QG 4 yes 100.0 86.1 30.204 35.070 4.866 32 7 yes 2.861 29 42
1 31 ARG QB 41 no 75.0 18.5 0.416 2.250 1.834 9 4 yes 1.145 2 12
1 31 ARG QD 43 yes 100.0 87.4 2.135 2.442 0.307 9 7 no 0.649 0 1
1 31 ARG QG 29 no 40.0 2.0 0.024 1.193 1.169 10 2 yes 1.573 2 12
1 32 VAL QG 25 no 70.0 24.4 2.238 9.165 6.927 12 4 yes 3.406 39 62
1 33 LYS QB 23 yes 100.0 69.9 5.188 7.425 2.237 12 1 yes 1.000 0 11
1 33 LYS QD 35 yes 100.0 84.7 2.729 3.221 0.492 10 6 no 0.739 0 3
1 35 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 GLY QA 63 yes 95.0 41.0 0.528 1.287 0.759 2 0 yes 1.528 7 10
1 37 ARG QB 24 yes 95.0 16.0 0.988 6.165 5.177 12 3 yes 2.865 31 33
1 37 ARG QD 17 no 75.0 17.9 0.676 3.775 3.099 15 6 yes 1.662 13 29
1 39 VAL QG 6 yes 90.0 79.6 19.836 24.932 5.095 27 9 yes 2.654 30 62
1 40 VAL QG 1 no 100.0 95.7 29.605 30.932 1.327 42 6 yes 1.862 2 11
1 41 GLN QB 13 no 85.0 87.6 0.047 0.053 0.007 16 4 no 0.333 0 0
1 41 GLN QE 34 yes 90.0 61.3 0.227 0.370 0.143 10 6 no 0.902 0 4
1 41 GLN QG 9 yes 100.0 72.1 3.309 4.593 1.283 19 4 yes 2.071 9 15
1 42 SER QB 11 yes 85.0 57.8 1.996 3.456 1.459 18 4 no 0.514 0 1
1 44 GLN QB 61 no 100.0 99.7 0.070 0.071 0.000 4 1 no 0.824 0 2
1 44 GLN QE 50 no 90.0 18.0 1.528 8.486 6.958 6 2 yes 3.035 29 34
1 45 GLY QA 51 no 100.0 100.0 0.018 0.018 0.000 6 4 no 0.000 0 0
1 46 ARG QB 45 no 30.0 5.1 0.003 0.060 0.057 8 4 no 0.652 0 2
1 46 ARG QD 46 yes 90.0 77.3 1.011 1.308 0.297 8 5 yes 1.383 2 6
1 47 GLU QG 15 no 70.0 79.2 0.914 1.155 0.240 15 2 yes 1.074 1 8
1 48 PHE QB 57 yes 100.0 79.9 3.393 4.246 0.853 5 2 yes 2.062 4 8
1 51 ARG QB 16 yes 100.0 100.0 3.753 3.754 0.001 15 3 no 0.064 0 0
1 52 GLY QA 38 no 100.0 99.8 0.308 0.309 0.001 9 1 no 0.083 0 0
1 53 ASN QB 48 no 5.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 53 ASN QD 47 no 100.0 99.9 3.382 3.384 0.002 6 0 no 0.157 0 0
1 54 GLN QB 21 yes 100.0 65.5 0.411 0.627 0.216 13 5 yes 1.197 1 6
1 54 GLN QE 12 no 100.0 51.8 5.247 10.128 4.881 17 7 yes 1.710 19 26
1 56 ARG QB 49 no 95.0 58.1 0.007 0.011 0.005 6 2 no 0.000 0 0
1 56 ARG QD 37 yes 95.0 99.8 1.594 1.597 0.003 9 1 no 0.138 0 0
1 56 ARG QG 22 yes 100.0 94.9 0.552 0.581 0.030 12 0 no 0.235 0 0
1 57 LEU QD 27 no 60.0 16.1 2.294 14.234 11.940 11 2 yes 3.367 38 49
1 58 ILE QG 52 no 95.0 99.6 0.064 0.064 0.000 5 0 no 0.736 0 1
1 59 GLU QB 58 no 50.0 24.7 0.619 2.507 1.888 4 0 yes 3.870 6 6
stop_
save_
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