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 |
|
|
568960 |
2lt1   |
18194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lt1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.603
_Stereo_assign_list.Total_e_high_states 67.320
_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 5 PRO QB 45 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 11 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 12 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 15 VAL QG 7 no 100.0 100.0 4.341 4.341 0.000 12 0 no 0.028 0 0
1 17 ASP QB 14 no 100.0 100.0 1.432 1.432 0.000 8 0 no 0.012 0 0
1 19 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 PRO QD 17 no 100.0 99.1 0.873 0.881 0.008 7 0 no 0.144 0 0
1 24 GLN QG 42 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0
1 26 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 CYS QB 13 no 100.0 99.7 0.681 0.683 0.002 8 0 no 0.102 0 0
1 29 VAL QG 2 no 100.0 99.8 5.109 5.120 0.010 23 2 no 0.253 0 0
1 32 ILE QG 16 no 100.0 99.9 1.053 1.054 0.001 8 2 no 0.085 0 0
1 33 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 35 LYS QB 19 no 100.0 99.7 0.543 0.545 0.002 6 0 no 0.057 0 0
1 35 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 36 GLU QB 15 no 100.0 75.8 7.792 10.278 2.486 8 2 no 0.068 0 0
1 36 GLU QG 8 no 100.0 100.0 2.211 2.211 0.000 12 1 no 0.022 0 0
1 39 GLY QA 46 yes 100.0 98.5 2.621 2.660 0.039 2 1 no 0.272 0 0
1 40 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 41 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 10 no 100.0 98.7 1.543 1.563 0.020 11 3 no 0.262 0 0
1 42 LEU QD 1 no 100.0 100.0 11.820 11.824 0.004 29 8 no 0.070 0 0
1 44 PHE QB 18 no 100.0 99.8 1.237 1.240 0.002 7 1 no 0.070 0 0
1 45 VAL QG 9 no 100.0 99.6 1.065 1.068 0.004 12 3 no 0.128 0 0
1 47 MET QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QB 27 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.143 0 0
1 50 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.188 0 0
1 56 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 VAL QG 4 no 100.0 99.9 3.771 3.776 0.005 16 5 no 0.081 0 0
1 59 PRO QB 5 no 100.0 99.9 4.757 4.760 0.003 13 3 no 0.081 0 0
1 59 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QG 6 no 100.0 100.0 5.847 5.847 0.000 13 4 no 0.032 0 0
1 60 GLU QG 34 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.093 0 0
1 62 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 3 no 100.0 99.9 3.694 3.697 0.003 17 2 no 0.096 0 0
1 64 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 LEU QD 11 no 100.0 100.0 4.326 4.326 0.000 10 3 no 0.000 0 0
1 71 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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