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 |
|
|
563156 |
2lxs   |
18694 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 50.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 10.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.106
_Stereo_assign_list.Total_e_high_states 157.985
_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 1 GLY QA 75 no 70.0 54.3 0.154 0.284 0.130 3 0 no 0.910 0 7
1 3 ARG QG 35 yes 100.0 100.0 3.789 3.789 0.000 6 0 no 0.000 0 0
1 4 LYS QB 25 yes 100.0 99.9 2.486 2.488 0.001 7 0 no 0.106 0 0
1 5 GLY QA 63 yes 100.0 100.0 0.584 0.584 0.000 4 0 no 0.000 0 0
1 6 TRP QB 62 yes 100.0 100.0 0.429 0.429 0.000 4 0 no 0.000 0 0
1 7 HIS QB 52 yes 100.0 100.0 1.896 1.896 0.000 5 0 no 0.043 0 0
1 9 HIS QB 65 no 100.0 100.0 0.057 0.057 0.000 4 1 no 0.348 0 0
1 10 VAL QG 4 no 100.0 96.7 17.906 18.519 0.613 16 6 no 0.295 0 0
1 12 GLN QB 51 yes 100.0 100.0 0.907 0.907 0.000 5 0 no 0.000 0 0
1 12 GLN QE 84 no 100.0 100.0 0.621 0.621 0.000 1 0 no 0.000 0 0
1 14 LEU QB 19 yes 100.0 100.0 0.648 0.648 0.000 9 3 no 0.000 0 0
1 14 LEU QD 12 no 100.0 99.7 11.239 11.268 0.030 13 6 no 0.000 0 0
1 16 SER QB 74 yes 95.0 92.5 0.110 0.119 0.009 3 0 no 0.397 0 0
1 17 HIS QB 50 yes 100.0 100.0 0.451 0.451 0.000 5 0 no 0.000 0 0
1 18 LEU QB 7 yes 100.0 100.0 2.002 2.002 0.000 15 7 no 0.000 0 0
1 18 LEU QD 11 no 100.0 100.0 1.826 1.826 0.000 13 6 no 0.000 0 0
1 19 VAL QG 2 no 100.0 100.0 3.958 3.959 0.000 17 1 no 0.044 0 0
1 20 HIS QB 49 yes 100.0 100.0 2.183 2.183 0.000 5 0 no 0.000 0 0
1 22 LEU QB 17 no 100.0 100.0 0.560 0.560 0.000 9 2 no 0.000 0 0
1 22 LEU QD 3 no 100.0 100.0 1.268 1.269 0.000 17 4 no 0.084 0 0
1 23 VAL QG 16 no 100.0 100.0 2.671 2.672 0.000 11 5 no 0.044 0 0
1 24 GLN QE 83 yes 100.0 87.3 1.860 2.131 0.271 1 0 yes 0.595 0 12
1 26 ILE QG 48 yes 100.0 87.1 0.177 0.203 0.026 5 0 no 0.185 0 0
1 27 PHE QB 54 no 90.0 11.7 0.016 0.135 0.119 5 1 no 0.443 0 0
1 28 PRO QB 40 no 100.0 100.0 0.332 0.332 0.000 6 2 no 0.000 0 0
1 28 PRO QD 55 no 100.0 99.3 1.116 1.124 0.007 5 2 no 0.096 0 0
1 30 PRO QB 78 no 100.0 93.7 0.279 0.298 0.019 3 2 no 0.163 0 0
1 30 PRO QD 64 yes 100.0 100.0 0.561 0.561 0.000 4 1 no 0.000 0 0
1 30 PRO QG 81 no 100.0 94.0 0.293 0.311 0.019 3 3 no 0.163 0 0
1 31 ASP QB 31 no 95.0 61.4 0.029 0.047 0.018 7 4 yes 1.656 18 40
1 32 PRO QD 30 yes 100.0 84.7 1.911 2.257 0.345 7 4 yes 0.576 0 21
1 35 LEU QB 39 yes 100.0 100.0 0.764 0.764 0.000 6 2 no 0.000 0 0
1 35 LEU QD 8 no 100.0 96.3 3.147 3.269 0.121 14 2 no 0.000 0 0
1 36 LYS QB 34 yes 100.0 100.0 1.067 1.067 0.000 6 0 no 0.000 0 0
1 37 ASP QB 24 no 80.0 50.8 0.017 0.033 0.016 8 0 no 0.301 0 0
1 38 ARG QG 61 yes 85.0 84.0 0.645 0.768 0.123 4 0 no 0.846 0 3
1 40 MET QB 60 yes 100.0 41.5 0.257 0.619 0.362 4 0 yes 0.634 0 20
1 42 ASN QD 73 no 100.0 87.0 1.044 1.200 0.156 3 0 no 0.558 0 1
1 43 LEU QB 23 yes 100.0 100.0 2.442 2.443 0.001 8 0 no 0.063 0 0
1 43 LEU QD 9 no 100.0 100.0 6.262 6.262 0.000 14 3 no 0.000 0 0
1 44 VAL QG 10 no 100.0 98.6 8.734 8.860 0.125 14 4 no 0.921 0 3
1 48 LYS QB 47 yes 100.0 100.0 1.946 1.946 0.000 5 0 no 0.002 0 0
1 48 LYS QE 77 no 85.0 56.6 0.440 0.777 0.337 3 1 yes 1.181 3 6
1 50 VAL QG 1 no 100.0 100.0 7.640 7.640 0.000 19 4 no 0.000 0 0
1 52 GLY QA 46 no 100.0 100.0 0.334 0.334 0.000 5 0 no 0.000 0 0
1 53 ASP QB 59 yes 95.0 96.9 1.558 1.609 0.051 4 0 no 0.826 0 2
1 54 MET QB 36 yes 100.0 100.0 2.218 2.218 0.000 6 1 no 0.000 0 0
1 54 MET QG 20 yes 100.0 100.0 1.543 1.543 0.000 9 4 no 0.000 0 0
1 55 TYR QB 72 yes 100.0 100.0 0.668 0.668 0.000 3 0 no 0.000 0 0
1 56 GLU QB 41 yes 100.0 98.7 1.557 1.579 0.021 6 3 no 0.102 0 0
1 56 GLU QG 56 yes 95.0 88.0 0.491 0.557 0.067 5 3 yes 1.150 1 1
1 59 ASN QB 29 no 65.0 81.3 0.182 0.224 0.042 7 3 yes 0.602 0 10
1 59 ASN QD 80 no 100.0 96.2 1.228 1.277 0.049 3 3 yes 0.627 0 20
1 61 ARG QB 71 no 100.0 100.0 0.870 0.870 0.000 3 0 no 0.000 0 0
1 61 ARG QD 28 yes 95.0 93.6 0.672 0.718 0.046 7 3 no 0.367 0 0
1 63 GLU QG 38 no 65.0 85.9 0.188 0.219 0.031 6 2 no 0.370 0 0
1 64 TYR QB 22 no 100.0 100.0 0.897 0.897 0.000 8 0 no 0.000 0 0
1 65 TYR QB 70 yes 90.0 78.1 0.263 0.337 0.074 3 0 no 0.674 0 3
1 67 LEU QB 37 no 100.0 100.0 1.006 1.006 0.000 6 2 no 0.000 0 0
1 67 LEU QD 6 no 100.0 99.7 9.334 9.364 0.030 15 4 no 0.370 0 0
1 68 LEU QB 18 no 100.0 100.0 1.771 1.771 0.000 9 3 no 0.000 0 0
1 68 LEU QD 5 no 100.0 97.0 5.341 5.505 0.163 16 8 no 0.000 0 0
1 70 GLU QB 58 yes 100.0 100.0 1.323 1.323 0.000 4 0 no 0.052 0 0
1 70 GLU QG 69 no 25.0 78.4 0.006 0.008 0.002 3 0 no 0.180 0 0
1 73 TYR QB 45 yes 95.0 94.7 0.388 0.410 0.022 5 0 no 0.661 0 1
1 74 LYS QD 44 yes 100.0 100.0 1.371 1.372 0.001 5 0 no 0.092 0 0
1 76 GLN QB 53 yes 100.0 100.0 0.833 0.833 0.000 5 1 no 0.000 0 0
1 76 GLN QE 76 no 95.0 100.0 0.615 0.615 0.000 3 1 no 0.000 0 0
1 76 GLN QG 26 yes 100.0 100.0 0.933 0.933 0.000 7 2 no 0.000 0 0
1 78 GLU QB 43 yes 100.0 100.0 0.968 0.968 0.000 5 0 no 0.000 0 0
1 79 LEU QB 15 no 100.0 100.0 1.655 1.655 0.000 11 4 no 0.000 0 0
1 79 LEU QD 13 no 100.0 100.0 1.656 1.656 0.000 12 4 no 0.000 0 0
1 87 LEU QB 68 no 100.0 100.0 0.378 0.378 0.000 3 0 no 0.000 0 0
1 87 LEU QD 82 no 95.0 96.8 1.784 1.843 0.059 2 0 yes 1.055 1 1
2 1 ASP QB 67 yes 100.0 99.4 1.018 1.025 0.006 3 0 no 0.283 0 0
2 4 ASN QB 27 yes 100.0 55.7 0.732 1.313 0.582 7 3 no 0.078 0 0
2 4 ASN QD 79 yes 100.0 100.0 0.582 0.582 0.000 3 3 no 0.011 0 0
2 5 ILE QG 33 no 100.0 100.0 0.225 0.225 0.000 6 0 no 0.000 0 0
2 9 ASP QB 66 yes 90.0 98.8 0.809 0.819 0.010 3 0 no 0.310 0 0
2 10 ILE QG 57 yes 100.0 100.0 0.940 0.940 0.000 4 0 no 0.000 0 0
2 11 MET QB 42 yes 100.0 100.0 1.157 1.157 0.000 5 0 no 0.000 0 0
2 12 ASP QB 32 yes 100.0 99.8 1.129 1.130 0.002 6 0 no 0.194 0 0
2 14 VAL QG 14 no 100.0 100.0 4.065 4.065 0.000 11 1 no 0.000 0 0
2 15 LEU QD 21 no 100.0 100.0 4.464 4.464 0.000 8 0 no 0.000 0 0
stop_
save_
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