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 |
|
|
544178 |
2lte   |
18468 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lte
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 20
_Stereo_assign_list.Total_e_low_states 0.118
_Stereo_assign_list.Total_e_high_states 37.920
_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 28 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 31 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.098 0 0
1 32 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 10 no 100.0 99.9 2.455 2.456 0.001 17 1 no 0.130 0 0
1 34 VAL QG 2 no 100.0 99.7 0.592 0.594 0.002 24 4 no 0.087 0 0
1 35 LEU QB 22 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.091 0 0
1 35 LEU QD 17 no 100.0 99.9 1.112 1.113 0.001 14 1 no 0.071 0 0
1 36 SER QB 18 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.125 0 0
1 37 VAL QG 20 no 100.0 99.9 1.674 1.675 0.001 11 0 no 0.137 0 0
1 39 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 VAL QG 11 no 85.0 94.0 0.116 0.124 0.007 16 4 no 0.158 0 0
1 42 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 SER QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.161 0 0
1 51 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 19 no 100.0 99.8 8.453 8.468 0.015 12 2 no 0.203 0 0
1 60 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 7 no 100.0 99.3 0.731 0.737 0.005 19 0 no 0.167 0 0
1 62 VAL QG 4 no 100.0 100.0 1.272 1.272 0.000 22 1 no 0.027 0 0
1 64 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 14 no 100.0 99.7 1.236 1.239 0.003 15 2 no 0.234 0 0
1 68 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.086 0 0
1 69 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 69 LEU QD 15 no 100.0 100.0 2.173 2.173 0.000 15 4 no 0.033 0 0
1 71 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 13 no 100.0 100.0 1.703 1.704 0.000 16 5 no 0.078 0 0
1 78 VAL QG 16 no 100.0 99.7 1.293 1.298 0.004 15 10 no 0.162 0 0
1 80 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 82 LEU QD 5 no 100.0 99.2 1.444 1.456 0.011 22 5 no 0.234 0 0
1 84 LEU QD 21 no 70.0 99.8 0.291 0.292 0.001 8 0 no 0.099 0 0
1 85 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 1 no 100.0 99.2 1.203 1.213 0.010 26 5 no 0.192 0 0
1 88 VAL QG 3 no 100.0 99.0 3.661 3.700 0.039 23 2 no 0.338 0 0
1 89 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QB 24 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.060 0 0
1 91 LEU QD 8 no 100.0 99.9 3.956 3.958 0.002 18 3 no 0.092 0 0
1 92 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 9 no 85.0 97.9 0.111 0.113 0.002 18 5 no 0.162 0 0
1 95 VAL QG 6 no 100.0 100.0 4.325 4.326 0.000 20 2 no 0.080 0 0
1 97 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 99 ARG QD 30 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.194 0 0
stop_
save_
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