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 |
|
|
470327 |
2akk   |
6746 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2akk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.083
_Stereo_assign_list.Total_e_high_states 92.356
_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 1 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 ILE QG 56 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.035 0 0
1 4 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.060 0 0
1 4 GLU QG 46 no 65.0 99.7 0.153 0.154 0.000 11 4 no 0.090 0 0
1 5 VAL QG 1 no 100.0 100.0 10.084 10.085 0.001 41 9 no 0.082 0 0
1 6 ARG QB 31 no 100.0 95.9 0.493 0.514 0.021 13 4 no 0.260 0 0
1 6 ARG QG 10 no 100.0 93.3 0.314 0.336 0.022 21 9 no 0.260 0 0
1 7 ASP QB 11 no 100.0 100.0 0.034 0.034 0.000 20 7 no 0.000 0 0
1 8 CYS QB 37 no 95.0 100.0 1.006 1.006 0.000 11 1 no 0.000 0 0
1 9 ASN QB 39 no 40.0 99.0 0.081 0.082 0.001 11 2 no 0.063 0 0
1 9 ASN QD 77 no 60.0 100.0 0.371 0.371 0.000 4 1 no 0.000 0 0
1 10 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 12 LEU QD 13 no 100.0 100.0 3.822 3.823 0.001 20 9 no 0.060 0 0
1 13 LEU QB 20 no 100.0 100.0 1.884 1.884 0.000 16 7 no 0.000 0 0
1 13 LEU QD 2 no 100.0 100.0 2.316 2.316 0.000 39 12 no 0.000 0 0
1 15 ASP QB 65 no 95.0 23.7 0.000 0.000 0.000 8 1 no 0.019 0 0
1 16 GLY QA 80 no 100.0 100.0 1.351 1.351 0.000 2 1 no 0.000 0 0
1 17 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 17 3 no 0.000 0 0
1 18 ASN QB 23 no 85.0 100.0 0.131 0.131 0.000 15 4 no 0.000 0 0
1 18 ASN QD 60 no 100.0 100.0 0.243 0.243 0.000 9 3 no 0.000 0 0
1 19 VAL QG 3 no 100.0 100.0 14.874 14.874 0.000 38 13 no 0.040 0 0
1 20 SER QB 27 no 100.0 100.0 0.108 0.108 0.000 14 2 no 0.004 0 0
1 21 LEU QB 26 no 100.0 100.0 0.000 0.000 0.000 14 0 no 0.005 0 0
1 23 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 23 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 ASP QB 42 no 100.0 100.0 0.246 0.246 0.000 11 3 no 0.000 0 0
1 25 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 25 LEU QD 9 no 100.0 91.2 0.173 0.190 0.017 23 9 no 0.156 0 0
1 26 LYS QB 34 no 15.0 99.2 0.069 0.070 0.001 12 4 no 0.065 0 0
1 26 LYS QG 49 no 10.0 94.1 0.001 0.001 0.000 10 1 no 0.027 0 0
1 27 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.048 0 0
1 27 LEU QD 44 no 80.0 100.0 0.138 0.138 0.000 11 4 no 0.000 0 0
1 28 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 28 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 33 VAL QG 4 no 100.0 100.0 14.292 14.292 0.000 30 9 no 0.046 0 0
1 34 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 34 LEU QD 18 no 100.0 100.0 5.687 5.688 0.001 16 6 no 0.067 0 0
1 35 LYS QB 59 no 100.0 0.0 0.000 0.001 0.001 9 2 no 0.056 0 0
1 35 LYS QG 54 no 100.0 100.0 0.446 0.446 0.000 10 4 no 0.000 0 0
1 36 ARG QB 43 no 5.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 36 ARG QD 33 no 100.0 100.0 1.475 1.475 0.000 13 5 no 0.006 0 0
1 36 ARG QG 38 no 100.0 100.0 0.097 0.097 0.000 11 2 no 0.000 0 0
1 37 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ILE QG 70 no 100.0 100.0 0.039 0.039 0.000 7 0 no 0.000 0 0
1 41 ARG QB 51 no 95.0 99.9 0.026 0.026 0.000 10 2 no 0.019 0 0
1 41 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.013 0 0
1 42 GLY QA 79 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 ARG QB 68 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.017 0 0
1 45 LEU QD 6 no 100.0 100.0 3.851 3.851 0.000 25 4 no 0.046 0 0
1 48 SER QB 32 no 90.0 98.8 0.592 0.599 0.007 13 5 no 0.124 0 0
1 49 GLU QB 30 no 90.0 100.0 0.236 0.236 0.000 13 3 no 0.000 0 0
1 51 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.049 0 0
1 51 GLU QG 41 no 90.0 100.0 0.488 0.488 0.000 11 3 no 0.000 0 0
1 52 ILE QG 63 no 45.0 100.0 0.108 0.108 0.000 8 0 no 0.000 0 0
1 53 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.001 0 0
1 54 GLY QA 21 no 10.0 6.9 0.000 0.002 0.002 15 3 no 0.081 0 0
1 55 ARG QB 14 no 100.0 100.0 0.081 0.081 0.000 19 6 no 0.000 0 0
1 55 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 57 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 LYS QB 67 no 30.0 100.0 0.011 0.011 0.000 7 0 no 0.000 0 0
1 58 LYS QG 62 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 LYS QB 53 no 100.0 100.0 0.376 0.376 0.000 10 3 no 0.000 0 0
1 60 LYS QG 71 no 80.0 99.9 0.046 0.046 0.000 6 0 no 0.030 0 0
1 61 GLY QA 61 no 95.0 100.0 0.205 0.205 0.000 9 5 no 0.000 0 0
1 62 LEU QB 35 no 5.0 100.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 62 LEU QD 7 no 100.0 100.0 3.772 3.773 0.001 25 6 no 0.045 0 0
1 63 VAL QG 8 no 100.0 100.0 5.343 5.343 0.000 23 8 no 0.006 0 0
1 64 LEU QB 12 no 100.0 100.0 1.278 1.278 0.000 20 9 no 0.000 0 0
1 64 LEU QD 15 no 100.0 100.0 2.530 2.530 0.000 19 10 no 0.000 0 0
1 65 ARG QB 28 no 100.0 99.9 1.567 1.569 0.002 14 7 no 0.094 0 0
1 65 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 ARG QG 47 no 100.0 99.8 0.610 0.612 0.001 11 5 no 0.115 0 0
1 67 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 67 GLU QG 58 no 95.0 99.8 0.870 0.872 0.002 9 2 no 0.094 0 0
1 68 PHE QB 24 no 100.0 100.0 1.074 1.075 0.000 15 6 no 0.062 0 0
1 69 LEU QB 17 no 100.0 100.0 0.111 0.111 0.000 17 9 no 0.000 0 0
1 69 LEU QD 5 no 100.0 100.0 8.499 8.499 0.000 27 7 no 0.016 0 0
1 70 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.030 0 0
1 70 LYS QD 52 no 10.0 98.6 0.002 0.002 0.000 10 3 no 0.018 0 0
1 70 LYS QG 50 no 100.0 100.0 0.127 0.127 0.000 10 2 no 0.000 0 0
1 71 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 71 LYS QG 57 no 75.0 100.0 0.541 0.541 0.000 9 2 no 0.000 0 0
stop_
save_
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