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 |
|
|
603031 |
2n4x   |
25685 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 3.611
_Stereo_assign_list.Total_e_high_states 53.954
_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 15 PHE QB 32 no 100.0 0.0 0.000 0.114 0.114 2 0 no 0.600 0 4
1 17 LEU QD 31 no 66.7 97.0 1.385 1.427 0.043 2 0 no 0.447 0 0
1 18 GLY QA 7 no 100.0 99.2 1.095 1.103 0.009 3 0 no 0.219 0 0
1 22 VAL QG 6 no 86.7 99.3 0.480 0.483 0.003 3 0 no 0.115 0 0
1 27 VAL QG 40 no 93.3 98.6 4.585 4.650 0.065 1 0 no 0.522 0 1
1 49 VAL QG 30 no 93.3 90.7 1.408 1.552 0.145 2 0 no 0.339 0 0
1 51 GLY QA 29 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.128 0 0
1 52 LEU QD 2 no 100.0 98.3 9.472 9.637 0.165 5 1 no 0.536 0 2
1 59 LEU QB 28 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.338 0 0
1 60 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PHE QB 27 no 100.0 0.0 0.000 0.150 0.150 2 0 no 0.581 0 2
1 67 PHE QB 26 no 100.0 0.0 0.000 0.330 0.330 2 0 yes 0.663 0 11
1 70 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 10 no 80.0 41.8 0.229 0.548 0.319 3 1 no 0.872 0 6
1 78 LEU QD 24 no 73.3 96.6 0.367 0.380 0.013 2 0 no 0.276 0 0
1 85 LEU QD 9 no 93.3 99.8 2.149 2.153 0.004 3 1 no 0.181 0 0
1 86 LEU QD 23 no 86.7 99.5 0.545 0.547 0.002 2 0 no 0.108 0 0
1 94 VAL QG 1 no 100.0 96.4 2.192 2.274 0.082 5 1 no 0.420 0 0
1 97 PHE QB 22 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.529 0 1
1 104 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 PHE QB 21 no 0.0 0.0 0.000 0.116 0.116 2 0 no 0.717 0 2
1 118 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 MET QB 20 no 100.0 0.0 0.000 0.250 0.250 2 0 yes 0.607 0 11
1 120 LEU QD 8 no 86.7 86.4 1.553 1.797 0.244 3 1 no 0.872 0 5
1 121 LEU QB 19 no 100.0 0.0 0.000 0.171 0.171 2 0 no 0.807 0 4
1 121 LEU QD 18 no 100.0 99.9 1.587 1.589 0.002 2 0 no 0.133 0 0
1 123 PHE QB 17 no 100.0 0.0 0.000 0.097 0.097 2 0 no 0.431 0 0
1 124 LEU QB 16 no 100.0 0.0 0.000 0.177 0.177 2 0 no 0.793 0 5
1 134 GLY QA 15 no 100.0 99.8 1.467 1.470 0.003 2 0 no 0.136 0 0
1 148 VAL QG 3 no 66.7 98.8 1.395 1.412 0.018 4 0 no 0.345 0 0
1 152 TYR QB 14 no 100.0 0.0 0.000 0.422 0.422 2 0 yes 0.775 0 12
1 153 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 163 VAL QG 5 no 100.0 98.6 6.779 6.873 0.094 3 0 no 0.362 0 0
1 167 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 171 VAL QG 13 no 100.0 99.2 3.187 3.212 0.025 2 0 no 0.295 0 0
1 175 PHE QB 12 no 100.0 0.0 0.000 0.062 0.062 2 0 no 0.606 0 2
1 183 GLY QA 11 no 100.0 91.7 3.073 3.353 0.280 2 0 yes 0.700 0 8
1 187 LEU QD 34 no 46.7 96.6 0.036 0.038 0.001 1 0 no 0.138 0 0
1 188 LEU QD 4 no 100.0 98.1 4.526 4.615 0.089 4 1 no 0.427 0 0
1 190 LEU QD 33 no 100.0 97.6 2.826 2.896 0.070 1 0 no 0.484 0 0
stop_
save_
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