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 |
|
|
506538 |
2co8   |
10247 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2co8
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 0.038
_Stereo_assign_list.Total_e_high_states 182.479
_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 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 16 no 100.0 99.9 1.502 1.504 0.002 21 10 no 0.075 0 0
1 17 LEU QD 8 no 100.0 100.0 21.117 21.118 0.001 27 9 no 0.107 0 0
1 18 CYS QB 9 no 100.0 99.9 0.479 0.479 0.001 24 5 no 0.051 0 0
1 20 LEU QB 19 no 100.0 100.0 1.336 1.337 0.001 20 10 no 0.052 0 0
1 20 LEU QD 21 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.095 0 0
1 21 CYS QB 44 no 100.0 100.0 1.869 1.870 0.001 9 4 no 0.072 0 0
1 22 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.044 0 0
1 23 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0
1 23 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.063 0 0
1 24 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 25 LEU QB 23 no 100.0 99.9 1.634 1.635 0.002 16 4 no 0.081 0 0
1 25 LEU QD 1 no 100.0 100.0 7.998 7.998 0.001 66 22 no 0.039 0 0
1 26 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0
1 28 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 GLU QB 24 no 100.0 100.0 0.999 0.999 0.000 15 0 no 0.023 0 0
1 30 ARG QB 28 no 100.0 99.9 1.233 1.234 0.001 15 4 no 0.109 0 0
1 30 ARG QG 41 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.104 0 0
1 31 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 31 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.027 0 0
1 32 CYS QB 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 33 VAL QG 4 no 100.0 100.0 28.448 28.449 0.001 39 11 no 0.088 0 0
1 34 ASN QB 35 no 100.0 100.0 2.055 2.055 0.000 12 3 no 0.013 0 0
1 34 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 HIS QB 25 no 100.0 100.0 1.112 1.112 0.000 15 1 no 0.031 0 0
1 37 PHE QB 31 no 100.0 100.0 1.293 1.293 0.000 14 4 no 0.000 0 0
1 38 PHE QB 18 no 100.0 100.0 4.055 4.056 0.001 20 6 no 0.066 0 0
1 39 HIS QB 27 no 100.0 99.9 1.947 1.948 0.001 15 4 no 0.095 0 0
1 40 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 6 no 100.0 99.9 2.902 2.904 0.002 29 15 no 0.090 0 0
1 43 PHE QB 10 no 100.0 100.0 4.677 4.678 0.000 24 10 no 0.042 0 0
1 44 ARG QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 44 ARG QD 30 no 100.0 99.9 0.659 0.660 0.000 14 4 no 0.036 0 0
1 44 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 CYS QB 5 no 100.0 100.0 2.028 2.029 0.001 30 5 no 0.064 0 0
1 46 HIS QB 38 no 100.0 99.6 1.270 1.274 0.005 11 0 no 0.085 0 0
1 48 CYS QB 39 no 100.0 100.0 1.341 1.341 0.000 10 0 no 0.009 0 0
1 49 GLU QB 55 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.112 0 0
1 52 LEU QB 22 no 100.0 100.0 2.395 2.395 0.000 17 4 no 0.000 0 0
1 52 LEU QD 2 no 100.0 100.0 32.636 32.637 0.001 60 15 no 0.052 0 0
1 53 TRP QB 32 no 100.0 100.0 0.437 0.437 0.000 13 4 no 0.000 0 0
1 54 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 20 no 100.0 100.0 1.363 1.363 0.000 18 6 no 0.000 0 0
1 58 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.011 0 0
1 59 GLN QE 34 no 100.0 100.0 3.173 3.173 0.000 13 8 no 0.017 0 0
1 59 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 60 HIS QB 15 no 100.0 100.0 3.186 3.186 0.000 22 11 no 0.028 0 0
1 61 PRO QB 66 no 100.0 100.0 0.917 0.917 0.000 3 2 no 0.000 0 0
1 61 PRO QD 33 no 100.0 100.0 2.061 2.061 0.000 13 5 no 0.010 0 0
1 61 PRO QG 46 no 100.0 100.0 1.968 1.968 0.000 8 2 no 0.005 0 0
1 62 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 65 HIS QB 45 no 100.0 100.0 1.284 1.284 0.000 8 1 no 0.008 0 0
1 66 PHE QB 42 no 100.0 100.0 0.563 0.563 0.000 9 3 no 0.000 0 0
1 67 TYR QB 7 no 100.0 100.0 4.583 4.584 0.001 28 13 no 0.064 0 0
1 68 CYS QB 26 no 100.0 99.8 0.508 0.509 0.001 15 3 no 0.057 0 0
1 69 LEU QB 43 no 100.0 100.0 0.478 0.478 0.000 9 4 no 0.035 0 0
1 69 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.045 0 0
1 70 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 70 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 71 HIS QB 12 no 100.0 99.9 2.979 2.981 0.003 22 3 no 0.075 0 0
1 72 LEU QB 14 no 100.0 100.0 4.255 4.255 0.000 22 11 no 0.000 0 0
1 72 LEU QD 3 no 100.0 100.0 24.448 24.449 0.000 47 22 no 0.051 0 0
1 73 PRO QB 59 no 100.0 100.0 1.215 1.215 0.000 5 0 no 0.000 0 0
1 73 PRO QD 11 no 100.0 100.0 1.981 1.981 0.000 24 12 no 0.040 0 0
1 73 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QB 58 no 100.0 99.8 2.059 2.062 0.003 5 0 no 0.105 0 0
1 74 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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