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 |
|
|
380817 |
1ip0   |
4990 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ip0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 16.2
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 14.524
_Stereo_assign_list.Total_e_high_states 256.606
_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 5 PHE QB 5 no 100.0 99.9 0.890 0.891 0.001 10 3 no 0.023 0 0
1 5 PHE QD 8 no 100.0 100.0 7.994 7.995 0.001 9 4 no 0.030 0 0
1 5 PHE QE 31 no 100.0 100.0 4.521 4.521 0.000 4 3 no 0.017 0 0
1 6 SER QB 20 no 100.0 100.0 0.420 0.420 0.000 6 0 no 0.000 0 0
1 8 CYS QB 27 no 100.0 100.0 1.374 1.374 0.000 5 1 no 0.017 0 0
1 9 PRO QB 36 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 12 TYR QB 7 yes 100.0 90.2 0.323 0.358 0.035 9 4 yes 0.682 0 2
1 12 TYR QD 13 yes 100.0 94.6 12.857 13.597 0.740 8 4 yes 0.554 0 1
1 14 HIS QB 25 no 100.0 100.0 0.468 0.468 0.000 5 0 no 0.000 0 0
1 15 TYR QB 12 no 100.0 100.0 0.775 0.775 0.000 8 3 no 0.000 0 0
1 15 TYR QD 9 yes 100.0 100.0 25.212 25.213 0.001 9 6 no 0.031 0 0
1 15 TYR QE 37 yes 100.0 100.0 10.029 10.030 0.001 2 2 no 0.034 0 0
1 16 CYS QB 11 no 100.0 100.0 2.481 2.481 0.000 8 2 no 0.000 0 0
1 19 GLY QA 4 no 100.0 35.3 1.789 5.062 3.274 10 2 no 0.021 0 0
1 21 CYS QB 15 no 100.0 19.9 1.292 6.501 5.209 7 2 no 0.000 0 0
1 23 PHE QB 28 no 100.0 100.0 0.603 0.603 0.000 5 2 no 0.000 0 0
1 23 PHE QD 3 no 100.0 93.7 72.224 77.046 4.821 12 5 no 0.034 0 0
1 23 PHE QE 33 no 100.0 100.0 25.653 25.653 0.000 3 0 no 0.003 0 0
1 24 VAL QG 2 no 100.0 99.6 1.157 1.162 0.005 13 4 no 0.072 0 0
1 25 VAL QG 26 no 100.0 43.0 0.098 0.228 0.130 5 1 no 0.478 0 0
1 30 PRO QB 35 no 100.0 100.0 0.671 0.671 0.000 2 1 no 0.000 0 0
1 30 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 22 no 100.0 99.8 0.479 0.480 0.001 6 2 no 0.031 0 0
1 33 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 CYS QB 6 no 100.0 87.1 1.522 1.748 0.225 10 4 no 0.000 0 0
1 35 ASP QB 23 no 100.0 100.0 1.210 1.210 0.000 6 3 no 0.000 0 0
1 38 TYR QB 14 no 100.0 100.0 1.463 1.463 0.000 7 1 no 0.000 0 0
1 38 TYR QD 1 yes 100.0 99.9 49.358 49.396 0.038 13 4 no 0.184 0 0
1 38 TYR QE 30 yes 100.0 100.0 11.489 11.490 0.000 4 3 no 0.021 0 0
1 40 GLY QA 19 no 100.0 100.0 0.141 0.141 0.000 6 0 no 0.000 0 0
1 42 ARG QB 18 no 100.0 100.0 1.002 1.002 0.000 6 0 no 0.000 0 0
1 43 CYS QB 21 no 100.0 100.0 2.058 2.058 0.000 6 1 no 0.000 0 0
1 46 VAL QG 10 no 100.0 86.9 0.272 0.313 0.041 8 0 no 0.193 0 0
1 47 ASP QB 17 no 100.0 100.0 1.327 1.327 0.000 6 0 no 0.000 0 0
1 48 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 PHE QB 16 no 100.0 100.0 0.921 0.921 0.000 6 0 no 0.000 0 0
1 50 TYR QB 29 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
stop_
save_
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