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 |
|
|
597621 |
2mwc   |
25308 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.219
_Stereo_assign_list.Total_e_high_states 51.836
_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 6 VAL QG 17 no 90.0 99.9 0.419 0.419 0.000 10 2 no 0.056 0 0
1 7 VAL QG 15 no 100.0 99.8 6.440 6.451 0.011 12 0 no 0.167 0 0
1 8 ARG QG 25 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.244 0 0
1 9 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 8 no 100.0 100.0 4.239 4.239 0.001 15 1 no 0.081 0 0
1 13 VAL QG 6 no 100.0 97.2 0.533 0.549 0.016 16 2 no 0.191 0 0
1 16 LEU QD 24 no 5.0 8.3 0.000 0.001 0.000 4 0 no 0.061 0 0
1 22 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 27 LEU QD 13 no 85.0 99.0 1.221 1.233 0.012 13 2 no 0.222 0 0
1 32 VAL QG 20 no 85.0 99.3 1.860 1.872 0.013 6 0 no 0.274 0 0
1 38 LEU QD 14 no 100.0 99.8 3.650 3.659 0.009 12 0 no 0.151 0 0
1 39 LEU QD 2 no 100.0 99.0 3.157 3.190 0.033 23 11 no 0.260 0 0
1 44 VAL QG 12 no 55.0 99.9 0.528 0.528 0.000 14 7 no 0.088 0 0
1 45 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 VAL QG 18 no 100.0 99.6 10.962 11.005 0.043 10 3 no 0.279 0 0
1 53 VAL QG 11 no 100.0 99.8 3.104 3.109 0.005 14 5 no 0.165 0 0
1 59 LEU QD 16 no 75.0 99.9 1.778 1.779 0.001 10 0 no 0.095 0 0
1 62 LEU QD 10 no 75.0 99.5 1.204 1.209 0.006 14 4 no 0.168 0 0
1 63 LEU QD 7 no 95.0 99.6 0.415 0.417 0.002 16 7 no 0.139 0 0
1 64 LEU QD 21 no 65.0 99.2 0.121 0.122 0.001 6 1 no 0.121 0 0
1 65 LEU QD 5 no 95.0 99.8 1.024 1.026 0.002 17 7 no 0.121 0 0
1 68 LEU QD 9 no 10.0 99.5 0.005 0.005 0.000 15 8 no 0.024 0 0
1 70 PRO QD 26 no 100.0 99.9 2.774 2.777 0.002 2 0 no 0.084 0 0
1 76 VAL QG 4 no 100.0 100.0 1.809 1.809 0.001 17 3 no 0.069 0 0
1 79 LEU QD 19 no 60.0 96.1 0.269 0.280 0.011 6 0 no 0.166 0 0
1 84 VAL QG 22 no 100.0 99.9 1.390 1.391 0.001 5 0 no 0.075 0 0
1 89 LEU QD 3 no 85.0 99.7 1.439 1.443 0.004 18 9 no 0.163 0 0
1 91 VAL QG 1 no 100.0 100.0 3.276 3.276 0.000 28 6 no 0.017 0 0
stop_
save_
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