NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607878 |
2n3g   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 7.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 14.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.280
_Stereo_assign_list.Total_e_high_states 568.208
_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 4 VAL QG 11 no 100.0 99.8 8.489 8.505 0.016 20 2 no 0.206 0 0
1 5 TYR QD 17 no 95.0 94.3 22.761 24.144 1.383 12 2 yes 2.803 4 8
1 5 TYR QE 24 no 95.0 94.4 19.243 20.381 1.138 4 0 yes 3.334 2 2
1 9 LEU QD 1 no 100.0 100.0 6.331 6.332 0.000 40 6 no 0.047 0 0
1 12 TYR QD 19 no 85.0 80.9 15.821 19.546 3.724 7 2 yes 2.933 12 14
1 12 TYR QE 26 no 85.0 90.7 2.353 2.594 0.241 3 3 no 0.168 0 0
1 14 LEU QD 9 no 100.0 99.8 1.437 1.440 0.003 21 0 no 0.051 0 0
1 18 LEU QD 5 no 100.0 99.2 0.702 0.708 0.006 24 0 no 0.205 0 0
1 20 LEU QD 27 no 20.0 99.0 0.003 0.003 0.000 2 0 no 0.015 0 0
1 22 VAL QG 12 no 100.0 100.0 0.219 0.219 0.000 15 0 no 0.000 0 0
1 23 TYR QD 4 no 100.0 100.0 83.359 83.398 0.039 24 0 no 0.183 0 0
1 23 TYR QE 8 no 100.0 100.0 93.318 93.331 0.013 22 2 no 0.090 0 0
1 25 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 36 PHE QD 7 yes 100.0 99.9 53.690 53.729 0.038 22 1 no 0.144 0 0
1 36 PHE QE 3 yes 100.0 99.9 72.331 72.401 0.070 28 1 no 0.215 0 0
1 40 VAL QG 6 no 100.0 100.0 7.519 7.519 0.000 23 6 no 0.016 0 0
1 42 PHE QD 18 no 100.0 100.0 23.836 23.836 0.000 10 4 no 0.000 0 0
1 42 PHE QE 13 no 100.0 100.0 38.264 38.279 0.015 13 4 no 0.099 0 0
1 47 PHE QD 22 no 100.0 99.9 14.312 14.330 0.018 4 0 no 0.214 0 0
1 47 PHE QE 25 no 100.0 99.9 14.557 14.567 0.010 3 0 no 0.194 0 0
1 52 PHE QD 16 no 95.0 0.0 0.000 0.164 0.164 12 0 no 0.377 0 0
1 52 PHE QE 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 53 PHE QD 15 no 100.0 100.0 35.586 35.594 0.007 12 0 no 0.093 0 0
1 53 PHE QE 14 no 100.0 99.8 33.644 33.728 0.084 12 0 no 0.249 0 0
1 56 LEU QD 10 no 100.0 98.8 4.577 4.633 0.055 20 2 no 0.190 0 0
1 68 VAL QG 20 no 100.0 99.7 2.656 2.664 0.007 6 0 no 0.153 0 0
1 71 LEU QD 2 no 100.0 96.0 5.917 6.163 0.245 30 15 yes 1.473 2 3
stop_
save_
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