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 |
|
|
461236 |
2dl8   |
11225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dl8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 0.010
_Stereo_assign_list.Total_e_high_states 266.545
_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 8 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 8 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 9 PRO QB 28 no 100.0 100.0 0.739 0.739 0.000 17 6 no 0.027 0 0
1 9 PRO QD 42 no 100.0 100.0 1.107 1.107 0.000 13 6 no 0.003 0 0
1 10 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 11 GLU QB 52 no 100.0 100.0 1.190 1.190 0.000 8 1 no 0.001 0 0
1 11 GLU QG 41 no 100.0 100.0 2.515 2.515 0.000 13 4 no 0.007 0 0
1 13 ILE QG 27 no 100.0 100.0 3.263 3.263 0.000 17 4 no 0.005 0 0
1 15 LYS QB 12 no 100.0 99.8 2.899 2.905 0.006 21 1 no 0.113 0 0
1 15 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.007 0 0
1 16 PHE QB 46 no 100.0 100.0 2.968 2.968 0.000 11 0 no 0.014 0 0
1 17 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 18 TYR QB 21 no 100.0 100.0 4.393 4.393 0.000 19 3 no 0.009 0 0
1 19 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 20 GLY QA 17 no 100.0 100.0 0.472 0.472 0.000 20 6 no 0.000 0 0
1 21 ARG QG 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 24 ARG QB 10 no 100.0 100.0 4.854 4.854 0.000 22 9 no 0.003 0 0
1 24 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QB 14 no 100.0 100.0 3.478 3.478 0.000 21 6 no 0.006 0 0
1 25 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.024 0 0
1 26 LEU QB 19 no 100.0 100.0 2.096 2.096 0.000 20 9 no 0.005 0 0
1 26 LEU QD 3 no 100.0 100.0 23.067 23.067 0.000 41 15 no 0.004 0 0
1 27 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PHE QB 45 no 100.0 100.0 1.920 1.920 0.000 12 2 no 0.001 0 0
1 29 LYS QB 53 no 100.0 100.0 1.015 1.015 0.000 8 2 no 0.061 0 0
1 29 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 29 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.061 0 0
1 29 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 30 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 31 GLY QA 40 no 100.0 100.0 1.903 1.903 0.000 13 0 no 0.005 0 0
1 33 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 34 LEU QB 26 no 100.0 100.0 3.674 3.674 0.000 17 4 no 0.001 0 0
1 34 LEU QD 2 no 100.0 100.0 43.485 43.485 0.000 43 11 no 0.005 0 0
1 35 LEU QB 32 no 100.0 100.0 2.850 2.851 0.000 16 7 no 0.027 0 0
1 35 LEU QD 4 no 100.0 100.0 27.002 27.002 0.000 33 15 no 0.027 0 0
1 36 LEU QB 8 no 100.0 100.0 4.364 4.364 0.000 26 8 no 0.012 0 0
1 36 LEU QD 1 no 100.0 100.0 40.083 40.083 0.000 54 13 no 0.008 0 0
1 37 TYR QB 36 no 100.0 100.0 4.155 4.156 0.000 15 7 no 0.060 0 0
1 38 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 38 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 39 ARG QB 38 no 100.0 100.0 0.845 0.845 0.000 14 2 no 0.000 0 0
1 39 ARG QD 24 no 100.0 100.0 1.247 1.247 0.000 17 2 no 0.000 0 0
1 39 ARG QG 34 no 100.0 100.0 1.391 1.391 0.000 15 0 no 0.006 0 0
1 41 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 TRP QB 13 no 100.0 100.0 2.900 2.900 0.000 21 3 no 0.000 0 0
1 45 TRP QB 5 no 100.0 100.0 4.781 4.781 0.000 32 8 no 0.007 0 0
1 46 GLU QB 18 no 100.0 100.0 1.433 1.433 0.000 20 8 no 0.009 0 0
1 46 GLU QG 35 no 100.0 100.0 0.833 0.833 0.000 15 3 no 0.009 0 0
1 47 GLY QA 6 no 100.0 100.0 6.196 6.196 0.000 30 13 no 0.012 0 0
1 48 ARG QB 15 no 100.0 100.0 4.236 4.236 0.000 21 9 no 0.009 0 0
1 48 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 49 HIS QB 55 no 100.0 100.0 0.811 0.811 0.000 8 5 no 0.005 0 0
1 50 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 49 no 100.0 100.0 1.947 1.947 0.000 9 4 no 0.000 0 0
1 52 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ASP QB 56 no 100.0 100.0 2.247 2.247 0.000 7 0 no 0.000 0 0
1 54 GLY QA 43 no 100.0 100.0 4.260 4.260 0.000 13 8 no 0.005 0 0
1 55 LEU QB 7 no 100.0 100.0 4.348 4.348 0.000 28 12 no 0.031 0 0
1 55 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 56 ILE QG 11 no 100.0 100.0 3.803 3.803 0.000 22 11 no 0.005 0 0
1 57 PRO QB 16 no 100.0 100.0 4.345 4.345 0.000 20 2 no 0.003 0 0
1 57 PRO QD 30 no 100.0 100.0 3.609 3.609 0.000 16 2 no 0.008 0 0
1 57 PRO QG 20 no 100.0 100.0 3.679 3.679 0.000 19 3 no 0.004 0 0
1 58 HIS QB 23 no 100.0 100.0 1.353 1.353 0.000 17 0 no 0.036 0 0
1 59 GLN QB 47 no 100.0 100.0 0.411 0.411 0.000 9 0 no 0.027 0 0
1 60 TYR QB 9 no 100.0 100.0 4.604 4.604 0.000 26 10 no 0.011 0 0
1 61 ILE QG 29 no 100.0 100.0 1.080 1.080 0.000 16 0 no 0.004 0 0
1 62 VAL QG 25 no 100.0 100.0 20.229 20.229 0.000 17 3 no 0.005 0 0
1 63 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 64 GLN QB 57 no 100.0 100.0 0.441 0.441 0.000 6 0 no 0.000 0 0
1 64 GLN QE 48 no 100.0 100.0 2.015 2.015 0.000 9 3 no 0.000 0 0
1 64 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 65 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
stop_
save_
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