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 |
|
|
652226 |
6uf2   |
30676 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6uf2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.696
_Stereo_assign_list.Total_e_high_states 64.732
_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 3 ILE QG 8 no 20.0 69.5 0.235 0.338 0.103 9 0 no 0.847 0 1
1 6 LEU QD 17 no 100.0 99.9 6.704 6.712 0.008 6 0 no 0.128 0 0
1 7 VAL QG 28 no 100.0 96.1 3.738 3.891 0.153 3 0 no 0.435 0 0
1 10 ASP QB 39 no 100.0 98.2 2.973 3.028 0.055 1 0 no 0.282 0 0
1 14 VAL QG 16 no 100.0 98.4 0.618 0.629 0.010 6 0 no 0.134 0 0
1 16 LEU QD 2 no 100.0 100.0 8.355 8.355 0.000 14 1 no 0.008 0 0
1 34 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LEU QD 7 no 100.0 92.3 1.161 1.259 0.097 9 0 no 0.408 0 0
1 39 GLY QA 14 no 100.0 99.8 1.087 1.088 0.002 6 0 no 0.092 0 0
1 42 ILE QG 1 no 100.0 78.9 0.292 0.370 0.078 16 0 no 0.487 0 0
1 44 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 24 no 100.0 100.0 2.104 2.104 0.000 4 0 no 0.000 0 0
1 50 GLY QA 20 no 90.0 79.5 0.033 0.042 0.009 5 0 no 0.200 0 0
1 51 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 57 VAL QG 19 no 100.0 100.0 2.186 2.186 0.000 5 0 no 0.000 0 0
1 62 VAL QG 9 no 100.0 100.0 0.554 0.554 0.000 9 1 no 0.001 0 0
1 65 LEU QD 33 no 100.0 99.4 0.538 0.541 0.003 2 0 no 0.138 0 0
1 74 LEU QD 6 no 100.0 98.4 4.947 5.025 0.078 9 0 no 0.380 0 0
1 77 ASN QB 27 no 50.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 78 ASN QB 26 no 100.0 93.9 0.331 0.353 0.022 3 0 no 0.184 0 0
1 82 LEU QD 18 no 100.0 99.6 10.431 10.469 0.037 5 0 no 0.195 0 0
1 84 TYR QB 32 no 100.0 100.0 0.083 0.083 0.000 2 0 no 0.328 0 0
1 84 TYR QE 38 no 100.0 32.7 0.058 0.178 0.120 1 0 no 0.357 0 0
1 87 LEU QD 4 no 100.0 96.9 1.590 1.640 0.050 10 0 no 0.158 0 0
1 88 LEU QD 37 no 100.0 99.6 2.768 2.779 0.012 1 0 no 0.188 0 0
1 90 ASN QB 31 no 30.0 49.9 0.028 0.056 0.028 2 0 no 0.251 0 0
1 94 LEU QD 3 no 100.0 80.7 0.769 0.953 0.184 10 0 no 0.494 0 0
1 97 LEU QD 11 no 100.0 99.7 6.317 6.336 0.020 8 0 no 0.180 0 0
1 98 ILE QG 10 no 60.0 7.5 0.035 0.471 0.436 8 0 no 0.473 0 0
1 101 LEU QD 30 no 90.0 82.0 0.412 0.503 0.090 2 0 no 0.364 0 0
1 103 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 LYS QE 5 no 0.0 0.0 0.000 0.072 0.072 9 0 no 0.346 0 0
1 114 GLY QA 13 yes 100.0 100.0 0.194 0.194 0.000 6 0 no 0.000 0 0
1 116 PHE QE 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 LEU QD 22 no 100.0 99.5 4.289 4.312 0.023 4 0 no 0.278 0 0
1 121 LEU QD 29 no 100.0 89.9 0.054 0.060 0.006 2 0 no 0.094 0 0
1 122 GLY QA 21 no 100.0 100.0 0.140 0.140 0.000 4 0 no 0.000 0 0
1 123 TYR QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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