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 |
|
|
622480 |
6bf2   |
30150 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bf2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.0
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 40.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.826
_Stereo_assign_list.Total_e_high_states 65.460
_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 ASN QB 39 no 100.0 66.6 5.324 7.989 2.665 3 0 yes 2.981 16 25
1 9 ARG QG 48 no 60.0 95.5 0.257 0.269 0.012 2 0 no 0.425 0 0
1 11 LEU QD 16 no 100.0 0.0 0.000 0.023 0.023 16 4 no 0.371 0 0
1 12 VAL QG 13 no 100.0 43.8 1.100 2.509 1.409 20 8 no 0.539 0 1
1 13 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 46 no 55.0 16.6 0.107 0.646 0.539 2 0 yes 1.940 2 9
1 16 LEU QD 11 no 100.0 0.0 0.000 0.532 0.532 22 8 yes 1.739 3 8
1 19 LYS QB 35 no 100.0 52.2 2.096 4.013 1.917 4 0 yes 2.103 12 31
1 20 LEU QD 20 no 100.0 0.0 0.000 0.033 0.033 14 8 no 0.789 0 1
1 23 LYS QG 29 no 35.0 21.4 0.259 1.212 0.953 6 0 yes 1.393 9 14
1 27 TRP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 23 no 85.0 54.2 0.554 1.023 0.469 11 4 yes 1.060 1 9
1 33 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 43 no 55.0 34.0 0.006 0.019 0.012 2 0 no 0.358 0 0
1 83 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.033 0 0
1 93 LEU QD 8 no 80.0 32.4 0.628 1.937 1.309 22 0 yes 1.932 6 25
1 100 PHE QB 50 no 50.0 74.9 0.116 0.155 0.039 1 0 no 0.659 0 1
1 102 LEU QD 18 no 70.0 27.1 0.323 1.194 0.870 14 2 yes 1.491 5 18
1 103 ARG QB 49 no 80.0 35.3 0.079 0.223 0.144 2 2 no 0.000 0 0
1 111 LEU QD 7 no 100.0 0.0 0.000 6.347 6.347 22 0 yes 2.839 31 43
1 115 LEU QD 3 no 80.0 55.9 7.520 13.458 5.938 24 12 yes 2.379 41 73
1 123 TYR QB 38 yes 85.0 70.6 0.483 0.684 0.201 3 0 yes 1.307 3 3
1 129 VAL QG 5 no 100.0 76.3 4.643 6.087 1.444 23 4 yes 2.036 8 20
1 130 VAL QG 22 no 100.0 0.0 0.000 0.030 0.030 11 4 no 0.769 0 1
1 133 LEU QD 10 no 95.0 0.0 0.000 5.539 5.539 22 4 yes 3.851 15 30
1 135 ARG QG 34 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.309 0 0
1 136 ASP QB 33 no 100.0 82.5 0.700 0.848 0.148 4 0 no 0.717 0 2
1 137 GLY QA 41 no 70.0 4.4 0.069 1.565 1.496 2 0 yes 1.876 12 17
1 138 VAL QG 21 no 95.0 0.0 0.000 0.407 0.407 12 0 yes 1.053 1 12
1 144 VAL QG 6 no 100.0 0.0 0.000 0.042 0.042 22 0 no 0.523 0 1
1 149 PHE QB 24 yes 95.0 45.0 0.142 0.316 0.174 9 2 no 0.088 0 0
1 153 LEU QD 12 no 95.0 38.0 0.720 1.896 1.176 21 4 yes 1.671 7 19
1 158 VAL QG 2 no 100.0 0.0 0.000 0.108 0.108 24 4 yes 1.216 1 2
1 159 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 164 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 LEU QD 4 no 65.0 13.7 0.106 0.775 0.668 23 0 yes 2.167 3 11
1 166 VAL QG 14 no 100.0 0.0 0.000 0.002 0.002 17 4 no 0.177 0 0
1 168 ARG QG 37 no 100.0 52.7 1.721 3.269 1.547 4 2 yes 1.256 1 6
1 172 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 177 LEU QD 1 no 70.0 11.9 0.198 1.667 1.469 28 12 yes 1.900 11 24
1 179 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 195 VAL QG 9 no 55.0 55.9 0.033 0.058 0.026 22 4 no 0.564 0 1
1 197 LEU QB 26 no 95.0 77.3 0.357 0.462 0.105 8 0 no 0.817 0 3
1 197 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 198 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 199 GLY QA 25 no 100.0 77.3 0.092 0.119 0.027 8 0 no 0.478 0 0
stop_
save_
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