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 |
|
|
506260 |
1x4s   |
11363 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 0.222
_Stereo_assign_list.Total_e_high_states 27.704
_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 10 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 3 no 100.0 97.1 1.891 1.948 0.057 19 5 no 0.279 0 0
1 16 PHE QB 7 no 100.0 99.1 1.883 1.900 0.017 13 0 no 0.289 0 0
1 17 CYS QB 2 no 100.0 99.6 4.164 4.181 0.017 22 11 no 0.180 0 0
1 18 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 9 no 100.0 96.4 0.307 0.318 0.011 12 7 no 0.137 0 0
1 21 GLU QB 8 no 100.0 99.6 0.872 0.876 0.003 13 6 no 0.137 0 0
1 22 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.057 0 0
1 23 GLN QB 6 no 100.0 99.9 1.680 1.682 0.002 14 9 no 0.096 0 0
1 23 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 PRO QB 25 no 100.0 100.0 0.735 0.735 0.000 3 0 no 0.044 0 0
1 24 PRO QD 12 no 100.0 100.0 0.957 0.957 0.000 9 3 no 0.000 0 0
1 26 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 CYS QB 1 no 100.0 99.2 2.459 2.478 0.019 24 2 no 0.282 0 0
1 30 PRO QD 10 no 100.0 100.0 1.675 1.675 0.000 11 2 no 0.011 0 0
1 30 PRO QG 24 no 100.0 100.0 1.358 1.358 0.000 3 0 no 0.000 0 0
1 31 ARG QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.133 0 0
1 31 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 11 no 100.0 99.9 1.852 1.853 0.002 9 0 no 0.093 0 0
1 33 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 16 no 100.0 99.3 0.676 0.681 0.005 7 0 no 0.212 0 0
1 35 PRO QD 20 no 100.0 100.0 1.567 1.567 0.000 5 0 no 0.012 0 0
1 35 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QB 18 no 100.0 100.0 2.514 2.514 0.000 6 0 no 0.021 0 0
1 37 CYS QB 4 no 100.0 95.0 0.746 0.786 0.040 15 5 no 0.279 0 0
1 38 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 39 LEU QD 17 no 100.0 0.0 0.000 0.048 0.048 6 0 no 0.665 0 2
1 40 ARG QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QB 5 no 100.0 100.0 0.791 0.791 0.000 14 0 no 0.017 0 0
1 43 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 HIS QB 15 no 100.0 100.0 1.354 1.354 0.000 7 0 no 0.000 0 0
1 50 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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