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 |
|
|
494413 |
2l7r   |
17371 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.663
_Stereo_assign_list.Total_e_high_states 21.632
_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 20 MET QG 34 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.526 0 2
1 21 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LEU QB 6 no 100.0 99.2 0.577 0.582 0.005 14 6 no 0.174 0 0
1 22 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 PHE QB 27 no 100.0 99.7 2.230 2.235 0.006 7 0 no 0.167 0 0
1 23 PHE QD 50 no 70.0 52.3 0.782 1.496 0.714 4 0 yes 1.404 6 13
1 23 PHE QE 54 no 70.0 66.3 0.872 1.314 0.442 3 0 yes 1.477 3 8
1 25 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLN QG 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.188 0 0
1 28 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 25 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.117 0 0
1 29 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.101 0 0
1 32 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PHE QD 53 yes 85.0 88.7 0.940 1.060 0.120 3 0 no 0.961 0 3
1 32 PHE QE 36 yes 85.0 96.5 2.700 2.799 0.099 5 2 no 0.909 0 2
1 34 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.076 0 0
1 38 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 1 no 100.0 99.8 7.475 7.491 0.016 31 3 no 0.260 0 0
1 42 GLN QB 10 no 100.0 97.4 0.318 0.327 0.009 10 0 no 0.274 0 0
1 42 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 5 no 100.0 0.0 0.000 1.195 1.195 14 2 no 0.716 0 1
1 50 LEU QB 12 no 100.0 100.0 0.074 0.074 0.000 10 4 no 0.000 0 0
1 50 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 55 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 PRO QG 44 no 25.0 100.0 0.037 0.037 0.000 4 0 no 0.000 0 0
1 57 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 43 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.216 0 0
1 60 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 61 LEU QB 8 no 90.0 97.7 0.325 0.332 0.008 12 6 no 0.230 0 0
1 61 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 LEU QB 3 no 90.0 99.5 0.118 0.118 0.001 17 8 no 0.058 0 0
1 62 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.057 0 0
1 64 GLY QA 57 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 66 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 9 no 95.0 99.8 0.316 0.316 0.001 12 7 no 0.093 0 0
1 67 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.009 0 0
1 68 GLU QB 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 70 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 30 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.147 0 0
1 73 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 75 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LEU QB 4 no 100.0 100.0 0.989 0.989 0.000 16 4 no 0.055 0 0
1 84 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 GLU QB 14 no 100.0 99.9 0.516 0.517 0.000 9 2 no 0.078 0 0
1 85 GLU QG 15 no 100.0 99.9 0.700 0.701 0.001 8 0 no 0.089 0 0
1 86 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 LEU QD 21 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.293 0 0
stop_
save_
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