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 |
|
|
374535 |
1ehj   |
4743 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ehj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 21.7
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 34.684
_Stereo_assign_list.Total_e_high_states 104.742
_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 2 ASP QB 53 no 100.0 100.0 0.070 0.070 0.000 7 3 no 0.000 0 0
1 3 VAL QG 57 no 100.0 100.0 0.262 0.262 0.000 6 0 no 0.000 0 0
1 4 VAL QG 2 no 100.0 100.0 2.400 2.400 0.000 29 0 no 0.000 0 0
1 6 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 20 5 no 0.000 0 0
1 7 GLU QB 25 no 100.0 57.5 0.155 0.269 0.114 13 4 no 0.206 0 0
1 8 ASN QB 19 yes 100.0 49.0 0.150 0.306 0.156 14 4 no 0.395 0 0
1 8 ASN QD 4 no 100.0 0.0 0.000 0.000 0.000 23 9 no 0.000 0 0
1 9 LYS QB 11 no 100.0 100.0 0.001 0.001 0.000 17 2 no 0.000 0 0
1 9 LYS QE 58 yes 100.0 100.0 0.589 0.589 0.000 6 2 no 0.000 0 0
1 10 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 10 LYS QE 33 no 100.0 29.7 0.011 0.038 0.027 11 6 no 0.000 0 0
1 10 LYS QG 5 no 100.0 69.2 8.328 12.030 3.702 23 12 yes 1.015 1 3
1 11 GLY QA 12 no 100.0 100.0 0.969 0.969 0.000 17 4 no 0.000 0 0
1 12 ASN QB 6 no 100.0 89.6 0.278 0.311 0.032 21 7 no 0.000 0 0
1 12 ASN QD 3 yes 100.0 68.7 7.035 10.243 3.208 24 9 yes 1.395 2 2
1 13 VAL QG 1 no 100.0 87.6 0.363 0.414 0.051 34 5 no 0.227 0 0
1 15 PHE QB 14 no 100.0 19.2 0.788 4.092 3.304 15 0 yes 1.433 1 3
1 16 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 HIS QB 36 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.044 0 0
1 18 LYS QB 16 no 100.0 89.1 0.059 0.067 0.007 15 6 no 0.205 0 0
1 18 LYS QD 28 no 100.0 22.4 0.682 3.041 2.359 12 7 yes 1.306 1 2
1 18 LYS QG 20 no 100.0 8.2 0.104 1.272 1.168 14 6 yes 1.008 1 1
1 20 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLU QB 24 no 100.0 6.7 0.167 2.497 2.330 13 4 yes 1.029 2 2
1 22 GLU QG 32 no 100.0 98.6 2.763 2.803 0.040 11 2 no 0.200 0 0
1 23 LYS QB 23 yes 100.0 97.6 0.429 0.439 0.011 13 4 no 0.104 0 0
1 23 LYS QD 39 no 100.0 74.0 1.755 2.371 0.615 10 3 yes 0.605 0 1
1 23 LYS QG 21 no 100.0 82.1 7.213 8.781 1.569 14 7 yes 1.127 1 1
1 24 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 25 GLY QA 30 no 100.0 52.4 0.184 0.352 0.167 11 0 no 0.365 0 0
1 26 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 ASP QB 44 yes 100.0 44.8 5.580 12.461 6.882 9 1 yes 0.945 0 1
1 29 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 30 HIS QB 13 yes 100.0 97.4 0.295 0.303 0.008 16 3 no 0.089 0 0
1 31 GLU QB 31 no 100.0 9.5 0.000 0.000 0.000 11 2 no 0.011 0 0
1 31 GLU QG 47 yes 100.0 86.8 6.026 6.941 0.915 9 3 yes 0.734 0 1
1 32 GLY QA 61 no 100.0 99.5 0.011 0.012 0.000 5 0 no 0.007 0 0
1 34 PRO QB 41 no 100.0 98.1 6.487 6.609 0.122 10 5 no 0.338 0 0
1 34 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 PRO QG 10 no 100.0 4.4 0.100 2.263 2.163 18 8 yes 1.022 1 2
1 36 LYS QB 46 no 100.0 83.5 0.031 0.038 0.006 9 3 no 0.079 0 0
1 36 LYS QE 55 yes 100.0 90.4 0.358 0.396 0.038 6 0 no 0.194 0 0
1 36 LYS QG 38 yes 100.0 96.3 0.162 0.168 0.006 10 3 no 0.079 0 0
1 37 ILE QG 9 no 100.0 74.6 4.433 5.945 1.512 18 2 no 0.475 0 0
1 39 ILE QG 8 no 100.0 9.8 0.141 1.435 1.294 18 2 yes 1.129 1 1
1 40 ASP QB 54 no 100.0 67.1 0.037 0.055 0.018 6 0 no 0.234 0 0
1 41 LYS QB 34 no 100.0 84.3 5.299 6.284 0.985 11 7 no 0.382 0 0
1 41 LYS QD 45 no 100.0 100.0 0.080 0.080 0.000 9 3 no 0.283 0 0
1 41 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 42 LYS QB 64 no 100.0 80.2 0.230 0.287 0.057 5 3 no 0.239 0 0
1 42 LYS QG 26 no 100.0 72.6 0.269 0.370 0.101 12 3 no 0.239 0 0
1 43 SER QB 22 yes 100.0 100.0 0.401 0.401 0.000 13 0 no 0.011 0 0
1 45 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 ASP QB 42 no 100.0 98.3 0.047 0.048 0.001 9 0 no 0.218 0 0
1 49 CYS QB 29 yes 100.0 100.0 0.228 0.228 0.000 11 0 no 0.000 0 0
1 52 CYS QB 35 yes 100.0 100.0 0.150 0.150 0.000 10 0 no 0.000 0 0
1 54 LYS QB 15 no 100.0 42.7 0.578 1.352 0.775 15 6 yes 0.526 0 1
1 54 LYS QD 27 yes 100.0 51.4 0.546 1.062 0.517 12 6 no 0.349 0 0
1 54 LYS QG 17 no 100.0 86.1 1.151 1.337 0.186 15 8 no 0.332 0 0
1 55 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 56 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 ASN QD 50 yes 100.0 100.0 1.345 1.345 0.000 8 3 no 0.000 0 0
1 57 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 57 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 62 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 63 GLY QA 63 no 100.0 100.0 0.838 0.838 0.000 5 1 no 0.000 0 0
1 64 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 65 CYS QB 48 no 100.0 94.2 0.071 0.075 0.004 8 1 no 0.066 0 0
1 66 HIS QB 37 yes 100.0 63.9 0.410 0.642 0.232 10 2 no 0.201 0 0
stop_
save_
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