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 |
|
|
619036 |
5y0i   |
36106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y0i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 15.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.306
_Stereo_assign_list.Total_e_high_states 20.971
_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 1 GLY QA 31 no 75.0 52.2 0.090 0.172 0.082 1 0 no 0.699 0 8
1 2 PHE QB 21 no 60.0 40.1 0.216 0.539 0.323 5 0 no 0.965 0 10
1 3 CYS QB 7 yes 100.0 94.9 1.068 1.126 0.058 10 2 no 0.576 0 1
1 4 TRP QB 14 yes 100.0 100.0 0.873 0.873 0.000 7 0 no 0.000 0 0
1 5 ASN QB 13 no 65.0 61.6 0.008 0.012 0.005 8 4 no 0.348 0 0
1 5 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 6 VAL QG 10 no 90.0 85.7 2.166 2.527 0.362 8 2 yes 1.727 2 4
1 7 CYS QB 9 yes 100.0 99.6 2.335 2.344 0.008 9 3 no 0.360 0 0
1 8 VAL QG 3 no 100.0 99.3 0.210 0.211 0.001 13 2 no 0.071 0 0
1 9 TYR QB 15 yes 100.0 95.3 0.408 0.429 0.020 7 1 no 0.348 0 0
1 10 ARG QB 8 no 60.0 84.7 0.333 0.393 0.060 10 4 no 0.000 0 0
1 10 ARG QD 28 no 10.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 10 ARG QG 27 no 5.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 11 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 11 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 GLY QA 20 yes 100.0 100.0 0.490 0.490 0.000 5 0 no 0.000 0 0
1 13 VAL QG 16 no 75.0 32.0 0.229 0.715 0.487 7 2 yes 1.470 5 7
1 14 ARG QB 5 no 85.0 31.0 0.613 1.976 1.363 12 5 no 0.425 0 0
1 14 ARG QD 17 no 55.0 1.5 0.006 0.396 0.390 7 4 yes 1.014 1 11
1 14 ARG QG 6 no 85.0 40.2 0.139 0.346 0.207 12 6 no 0.000 0 0
1 15 VAL QG 2 no 85.0 90.3 5.402 5.985 0.583 13 1 yes 2.514 3 7
1 16 CYS QB 25 no 85.0 100.0 0.194 0.194 0.000 4 0 no 0.000 0 0
1 17 HIS QB 24 no 45.0 66.1 0.020 0.030 0.010 4 0 no 0.279 0 0
1 18 ARG QB 26 no 100.0 87.8 0.166 0.189 0.023 4 2 no 0.353 0 0
1 18 ARG QD 29 no 75.0 36.2 0.008 0.023 0.015 3 2 no 0.353 0 0
1 18 ARG QG 12 yes 95.0 92.0 0.206 0.224 0.018 8 4 no 0.576 0 1
1 19 ARG QB 1 no 65.0 79.6 0.227 0.285 0.058 17 8 no 0.469 0 0
1 19 ARG QD 11 no 50.0 2.4 0.006 0.236 0.230 8 4 yes 1.220 2 3
1 19 ARG QG 4 no 95.0 96.1 0.064 0.067 0.003 13 5 no 0.754 0 3
1 20 CYS QB 19 no 100.0 100.0 0.072 0.072 0.000 5 0 no 0.363 0 0
1 21 ASN QB 18 yes 95.0 100.0 0.232 0.232 0.000 6 3 no 0.010 0 0
1 21 ASN QD 23 yes 90.0 99.8 0.883 0.884 0.002 5 3 no 0.156 0 0
stop_
save_
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