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 |
|
|
417316 |
2dmn   |
10291 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dmn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.045
_Stereo_assign_list.Total_e_high_states 230.024
_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 13 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 32 no 100.0 100.0 0.618 0.618 0.000 13 8 no 0.000 0 0
1 14 LEU QD 6 no 100.0 100.0 11.432 11.432 0.000 29 13 no 0.009 0 0
1 15 PRO QB 73 no 100.0 100.0 2.350 2.350 0.000 4 0 no 0.000 0 0
1 15 PRO QD 21 no 100.0 100.0 1.489 1.489 0.000 18 12 no 0.000 0 0
1 15 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 SER QB 28 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.009 0 0
1 19 VAL QG 5 no 100.0 100.0 25.575 25.575 0.000 36 8 no 0.004 0 0
1 20 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 21 ILE QG 30 no 100.0 100.0 2.261 2.261 0.000 13 2 no 0.009 0 0
1 22 LEU QB 17 no 100.0 100.0 1.121 1.121 0.000 19 6 no 0.000 0 0
1 22 LEU QD 1 no 100.0 100.0 52.728 52.728 0.000 69 23 no 0.013 0 0
1 23 ARG QD 34 no 0.0 0.0 0.000 0.000 0.000 12 2 no 0.010 0 0
1 23 ARG QG 15 no 100.0 100.0 2.079 2.079 0.000 19 3 no 0.017 0 0
1 24 ASP QB 41 no 100.0 100.0 0.365 0.365 0.000 10 0 no 0.005 0 0
1 25 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 27 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QB 37 no 100.0 100.0 2.377 2.377 0.000 11 0 no 0.031 0 0
1 28 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 HIS QB 43 no 100.0 100.0 0.504 0.504 0.000 9 0 no 0.005 0 0
1 30 ARG QB 35 no 100.0 100.0 0.738 0.738 0.000 12 3 no 0.005 0 0
1 30 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 32 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 34 TYR QB 48 no 100.0 99.9 0.410 0.410 0.000 8 2 no 0.056 0 0
1 35 PRO QB 10 no 100.0 100.0 1.582 1.582 0.000 23 7 no 0.029 0 0
1 35 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.056 0 0
1 35 PRO QG 12 no 100.0 100.0 3.938 3.939 0.000 22 10 no 0.032 0 0
1 36 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 39 GLU QB 18 no 100.0 100.0 1.171 1.171 0.000 19 7 no 0.003 0 0
1 40 LYS QB 13 no 100.0 99.9 2.117 2.120 0.003 21 10 no 0.096 0 0
1 40 LYS QE 20 no 100.0 99.9 3.121 3.124 0.003 18 10 no 0.096 0 0
1 40 LYS QG 16 no 100.0 99.5 1.323 1.329 0.006 19 6 no 0.105 0 0
1 41 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 41 GLN QE 25 no 100.0 100.0 2.119 2.119 0.000 17 8 no 0.025 0 0
1 41 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 MET QB 46 no 100.0 100.0 2.722 2.722 0.000 8 2 no 0.000 0 0
1 42 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LEU QB 11 no 100.0 100.0 4.302 4.302 0.000 23 9 no 0.011 0 0
1 43 LEU QD 2 no 100.0 100.0 46.550 46.550 0.000 62 21 no 0.020 0 0
1 44 SER QB 8 no 100.0 100.0 2.739 2.739 0.000 26 8 no 0.006 0 0
1 45 GLU QB 51 no 100.0 100.0 1.073 1.073 0.000 6 0 no 0.001 0 0
1 45 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 46 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 48 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 7 no 100.0 100.0 3.223 3.223 0.000 27 10 no 0.004 0 0
1 49 LEU QD 3 no 100.0 100.0 9.963 9.963 0.000 39 19 no 0.013 0 0
1 50 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QB 45 no 100.0 100.0 2.046 2.046 0.000 8 2 no 0.000 0 0
1 51 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.025 0 0
1 52 LEU QD 22 no 100.0 100.0 8.889 8.889 0.000 17 5 no 0.008 0 0
1 53 GLN QB 9 no 100.0 100.0 1.322 1.322 0.000 25 12 no 0.009 0 0
1 53 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 ILE QG 14 no 100.0 100.0 0.752 0.752 0.000 21 11 no 0.009 0 0
1 55 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 56 ASN QB 31 no 100.0 100.0 2.099 2.099 0.000 13 3 no 0.005 0 0
1 56 ASN QD 36 no 100.0 100.0 0.751 0.751 0.000 12 5 no 0.002 0 0
1 57 TRP QB 24 no 100.0 100.0 1.404 1.404 0.000 17 8 no 0.021 0 0
1 58 PHE QB 27 no 100.0 100.0 2.670 2.670 0.000 14 1 no 0.018 0 0
1 59 ILE QG 38 no 100.0 100.0 2.896 2.896 0.000 11 1 no 0.000 0 0
1 60 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 62 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 64 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 66 LEU QB 26 no 100.0 98.4 1.831 1.861 0.030 17 9 no 0.234 0 0
1 66 LEU QD 4 no 100.0 100.0 12.712 12.713 0.001 38 14 no 0.040 0 0
1 67 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 23 no 100.0 100.0 1.654 1.654 0.000 17 8 no 0.000 0 0
1 69 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 MET QG 19 no 100.0 100.0 0.964 0.964 0.000 18 4 no 0.024 0 0
1 70 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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