NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
483762 |
2cps   |
4197 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cps
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 11.4
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 27.3
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 8.518
_Stereo_assign_list.Total_e_high_states 31.351
_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 2 GLU QB 43 no 12.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 GLY QA 42 no 76.0 56.3 0.020 0.036 0.016 4 0 no 0.329 0 0
1 4 ASP QB 41 no 4.0 5.9 0.000 0.005 0.004 4 0 no 0.236 0 0
1 5 ASP QB 40 no 20.0 99.1 0.067 0.068 0.001 4 0 no 0.098 0 0
1 6 PRO QB 22 no 100.0 100.0 0.695 0.695 0.000 10 4 no 0.032 0 0
1 6 PRO QD 5 no 100.0 100.0 2.856 2.856 0.000 13 4 no 0.039 0 0
1 8 LYS QB 37 no 88.0 0.0 0.000 0.103 0.103 6 2 no 0.458 0 0
1 8 LYS QG 33 no 52.0 30.7 0.059 0.192 0.133 8 2 no 0.613 0 3
1 11 PHE QB 18 no 68.0 26.5 0.016 0.061 0.045 10 0 no 0.276 0 0
1 12 ASN QB 32 no 76.0 97.7 0.037 0.038 0.001 8 0 no 0.094 0 0
1 12 ASN QD 44 yes 100.0 100.0 0.226 0.226 0.000 2 0 no 0.000 0 0
1 13 SER QB 31 no 48.0 8.4 0.105 1.258 1.153 8 0 yes 1.486 17 24
1 14 LEU QB 15 no 72.0 45.5 0.346 0.761 0.415 11 2 yes 0.974 0 23
1 14 LEU QD 27 no 76.0 30.9 0.507 1.641 1.134 9 5 yes 1.171 9 31
1 15 GLN QB 2 no 92.0 38.9 0.228 0.585 0.357 16 8 yes 1.445 2 11
1 15 GLN QE 39 no 44.0 64.8 0.132 0.203 0.072 5 4 yes 1.527 2 6
1 15 GLN QG 6 no 60.0 30.8 0.051 0.165 0.114 13 7 no 0.656 0 3
1 20 GLU QB 4 no 60.0 89.3 0.028 0.031 0.003 13 4 no 0.102 0 0
1 20 GLU QG 21 no 68.0 70.9 0.331 0.467 0.136 10 4 yes 1.620 5 10
1 21 TYR QB 13 no 100.0 96.3 0.326 0.339 0.013 11 0 no 0.261 0 0
1 22 ILE QG 12 yes 84.0 64.7 0.499 0.772 0.272 11 0 yes 1.500 2 3
1 23 GLY QA 38 no 76.0 75.3 1.055 1.401 0.346 5 2 yes 1.267 4 17
1 24 TYR QB 17 no 100.0 98.5 1.798 1.826 0.027 10 0 no 0.171 0 0
1 26 TRP QB 14 yes 80.0 39.5 0.166 0.419 0.253 11 2 yes 1.180 1 11
1 28 MET QB 11 no 80.0 0.2 0.000 0.033 0.033 12 4 no 0.222 0 0
1 28 MET QG 10 no 60.0 32.7 0.056 0.170 0.115 12 4 no 0.518 0 10
1 29 VAL QG 24 no 92.0 94.6 1.003 1.060 0.057 9 0 no 0.952 0 2
1 30 VAL QG 35 no 76.0 70.1 0.433 0.618 0.185 7 0 no 0.693 0 5
1 31 VAL QG 34 no 96.0 98.5 1.996 2.027 0.031 7 0 no 0.184 0 0
1 32 ILE QG 30 no 100.0 100.0 0.243 0.243 0.000 8 0 no 0.011 0 0
1 33 VAL QG 36 no 100.0 83.6 0.407 0.486 0.080 6 0 no 0.313 0 0
1 37 ILE QG 23 no 88.0 56.9 0.161 0.283 0.122 9 0 no 0.669 0 6
1 39 ILE QG 29 no 64.0 37.3 0.082 0.219 0.137 8 0 no 0.437 0 0
1 40 LYS QB 8 no 72.0 92.7 2.029 2.188 0.160 12 3 no 0.481 0 0
1 40 LYS QE 20 no 64.0 32.1 0.308 0.959 0.651 10 3 yes 1.212 14 21
1 41 LEU QB 1 yes 100.0 99.5 1.822 1.832 0.010 18 4 no 0.119 0 0
1 41 LEU QD 26 no 100.0 99.5 2.397 2.410 0.012 9 4 no 0.119 0 0
1 42 PHE QB 19 no 100.0 99.3 0.066 0.066 0.000 10 1 no 0.056 0 0
1 43 LYS QG 3 no 48.0 25.2 0.134 0.533 0.399 15 1 no 0.791 0 21
1 44 LYS QB 16 yes 96.0 86.5 0.173 0.200 0.027 10 0 no 0.408 0 0
1 44 LYS QD 25 no 52.0 40.7 0.451 1.108 0.657 9 4 yes 1.459 10 42
1 44 LYS QG 9 no 68.0 3.3 0.034 1.032 0.999 12 4 yes 1.109 3 32
1 45 PHE QB 7 no 100.0 90.2 0.770 0.854 0.084 12 0 no 0.310 0 0
1 48 LYS QB 28 no 84.0 81.5 0.721 0.885 0.164 8 0 no 0.903 0 6
stop_
save_
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