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 |
|
|
541662 |
2lqp   |
18323 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 5.128
_Stereo_assign_list.Total_e_high_states 99.061
_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 3 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 5 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QB 56 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.112 0 0
1 6 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.168 0 0
1 8 ILE QG 30 no 100.0 99.7 1.416 1.420 0.005 5 0 no 0.254 0 0
1 9 ARG QB 26 no 100.0 100.0 0.359 0.359 0.000 6 0 no 0.010 0 0
1 12 PHE QB 8 no 100.0 97.3 3.069 3.153 0.084 13 0 no 0.607 0 1
1 13 ARG QD 37 no 0.0 0.0 0.000 0.043 0.043 4 0 no 0.270 0 0
1 14 VAL QG 18 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.148 0 0
1 15 PHE QB 15 no 100.0 98.7 2.397 2.428 0.031 10 2 no 0.367 0 0
1 16 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 14 no 100.0 99.9 2.323 2.325 0.002 10 2 no 0.190 0 0
1 17 LYS QD 29 no 100.0 0.0 0.000 0.022 0.022 6 6 no 0.376 0 0
1 17 LYS QE 54 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.125 0 0
1 18 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 22 TYR QB 31 no 100.0 100.0 1.182 1.182 0.000 5 2 no 0.000 0 0
1 23 ILE QG 9 no 100.0 95.7 1.454 1.519 0.065 13 2 no 0.367 0 0
1 27 GLU QB 2 no 100.0 99.0 9.262 9.352 0.090 25 5 no 0.449 0 0
1 27 GLU QG 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.106 0 0
1 28 LEU QB 7 no 100.0 99.9 1.235 1.236 0.001 14 7 no 0.132 0 0
1 28 LEU QD 3 no 100.0 98.0 26.625 27.175 0.550 23 7 yes 0.959 0 19
1 29 ARG QB 20 no 100.0 100.0 1.334 1.334 0.000 8 2 no 0.000 0 0
1 29 ARG QD 61 no 0.0 0.0 0.000 0.018 0.018 2 2 no 0.378 0 0
1 29 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 10 no 100.0 0.0 0.000 0.022 0.022 12 4 no 0.376 0 0
1 32 MET QB 41 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.078 0 0
1 32 MET QG 16 no 100.0 0.0 0.000 1.525 1.525 10 6 yes 1.743 15 15
1 34 ASN QB 25 no 100.0 0.0 0.000 0.042 0.042 6 0 no 0.531 0 1
1 35 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LEU QD 5 no 100.0 100.0 8.292 8.292 0.000 18 4 no 0.000 0 0
1 38 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 39 LEU QD 21 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.000 0 0
1 41 ASP QB 28 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.173 0 0
1 42 GLU QB 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
1 42 GLU QG 42 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.173 0 0
1 44 VAL QG 1 no 100.0 99.9 19.325 19.354 0.029 28 8 no 0.378 0 0
1 45 ASP QB 17 no 100.0 99.9 0.541 0.541 0.001 9 1 no 0.075 0 0
1 46 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 49 ARG QB 39 no 100.0 100.0 0.536 0.536 0.000 4 1 no 0.000 0 0
1 49 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 49 ARG QG 27 no 100.0 100.0 1.390 1.390 0.000 6 1 no 0.012 0 0
1 50 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 12 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.260 0 0
1 53 ILE QG 24 no 100.0 0.0 0.000 0.077 0.077 6 0 no 0.404 0 0
1 55 GLY QA 23 no 100.0 99.7 1.556 1.561 0.005 6 0 no 0.165 0 0
1 57 GLY QA 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 58 GLN QB 19 no 100.0 99.8 2.973 2.979 0.006 8 2 no 0.162 0 0
1 59 VAL QG 11 no 0.0 0.0 0.000 0.004 0.004 10 0 no 0.131 0 0
1 61 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 63 GLU QG 4 no 100.0 99.2 8.666 8.735 0.069 18 0 no 0.331 0 0
1 65 VAL QG 6 no 100.0 0.0 0.000 2.384 2.384 14 0 yes 1.749 19 19
1 66 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
stop_
save_
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