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 |
|
|
552093 |
2lx9   |
18668 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lx9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.711
_Stereo_assign_list.Total_e_high_states 104.573
_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 GLN QG 85 no 53.3 91.7 0.019 0.021 0.002 1 0 no 0.541 0 2
1 3 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PRO QB 82 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.355 0 0
1 5 PRO QD 24 no 100.0 98.1 1.492 1.521 0.028 8 2 no 0.236 0 0
1 9 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QE 56 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.161 0 0
1 13 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 10 no 100.0 100.0 1.215 1.215 0.000 14 3 no 0.000 0 0
1 15 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 22 no 100.0 99.2 1.634 1.647 0.013 8 0 no 0.152 0 0
1 18 ILE QG 7 no 100.0 99.9 4.717 4.722 0.006 16 5 no 0.191 0 0
1 20 PRO QB 84 no 100.0 100.0 0.369 0.369 0.000 1 0 no 0.000 0 0
1 22 TYR QB 8 no 100.0 99.9 2.530 2.532 0.002 15 2 no 0.096 0 0
1 23 ARG QB 6 no 100.0 99.9 6.056 6.061 0.006 16 3 no 0.094 0 0
1 23 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 LYS QE 47 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.421 0 0
1 25 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 15 no 100.0 99.9 2.406 2.407 0.001 12 3 no 0.095 0 0
1 26 LEU QD 1 no 100.0 99.5 16.311 16.399 0.088 28 8 no 0.326 0 0
1 27 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 LEU QD 18 no 100.0 0.0 0.000 0.016 0.016 12 4 no 0.313 0 0
1 28 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 LEU QD 17 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.166 0 0
1 30 GLY QA 52 no 100.0 99.8 1.601 1.604 0.003 4 1 no 0.136 0 0
1 31 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 25 no 100.0 99.2 3.866 3.897 0.032 8 3 no 0.335 0 0
1 32 LEU QD 45 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.189 0 0
1 33 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 PRO QG 83 no 100.0 69.3 0.157 0.227 0.070 1 0 no 0.377 0 0
1 35 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PHE QB 19 no 100.0 100.0 1.805 1.805 0.000 10 0 no 0.000 0 0
1 39 VAL QG 3 no 100.0 99.9 5.366 5.370 0.004 19 0 no 0.129 0 0
1 40 VAL QG 2 no 100.0 100.0 18.282 18.290 0.008 21 7 no 0.220 0 0
1 41 ARG QB 30 no 100.0 99.8 0.894 0.896 0.002 7 4 no 0.070 0 0
1 41 ARG QG 23 no 100.0 99.1 4.612 4.655 0.043 8 1 no 0.286 0 0
1 42 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.058 0 0
1 44 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 45 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 PRO QB 12 no 100.0 99.4 5.028 5.060 0.032 13 3 no 0.285 0 0
1 48 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 9 no 100.0 99.4 5.455 5.490 0.035 14 1 no 0.285 0 0
1 50 HIS QB 13 no 100.0 99.4 2.043 2.056 0.013 13 4 no 0.267 0 0
1 52 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QG 53 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.220 0 0
1 55 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 55 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 67 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.332 0 0
1 58 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 31 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.201 0 0
1 59 VAL QG 20 no 100.0 0.0 0.000 0.018 0.018 10 2 no 0.355 0 0
1 60 LEU QB 65 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.154 0 0
1 60 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 61 ARG QB 21 no 100.0 99.7 0.794 0.796 0.002 9 0 no 0.106 0 0
1 61 ARG QD 64 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.281 0 0
1 62 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QE 63 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.370 0 0
1 62 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.096 0 0
1 63 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 63 LYS QE 61 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.365 0 0
1 63 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 LEU QB 11 no 100.0 100.0 1.113 1.113 0.000 13 3 no 0.046 0 0
1 65 LEU QD 5 no 100.0 0.0 0.000 0.090 0.090 18 2 no 0.406 0 0
1 67 LEU QB 38 no 100.0 100.0 1.472 1.472 0.000 5 0 no 0.000 0 0
1 67 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 35 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.058 0 0
1 68 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 69 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 4 no 100.0 99.8 14.626 14.654 0.028 18 1 no 0.234 0 0
1 71 GLU QB 40 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.114 0 0
1 71 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 26 no 0.0 0.0 0.000 0.011 0.011 8 4 no 0.161 0 0
1 76 LEU QB 39 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.192 0 0
stop_
save_
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