NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381252 |
1iy6   |
5470 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iy6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 39.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 225.261
_Stereo_assign_list.Total_e_high_states 275.043
_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 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 9 TYR QB 15 no 6.7 88.9 0.012 0.013 0.001 6 0 no 0.119 0 0
1 14 CYS QB 10 no 100.0 99.9 1.551 1.553 0.002 9 0 no 0.122 0 0
1 18 TYR QB 11 no 100.0 95.5 0.298 0.312 0.014 8 0 no 0.220 0 0
1 19 ARG QB 26 no 60.0 20.1 9.373 46.602 37.229 1 0 yes 7.123 15 15
1 19 ARG QD 1 no 66.7 12.0 13.961 115.887 101.925 24 13 yes 6.899 175 215
1 25 ASP QB 12 no 100.0 99.9 2.255 2.256 0.001 7 0 no 0.066 0 0
1 26 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 29 TYR QB 7 no 100.0 0.0 0.000 7.669 7.669 10 0 yes 3.060 28 28
1 29 TYR QD 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 TYR QE 24 no 73.3 67.9 3.915 5.767 1.851 1 0 yes 3.192 11 11
1 31 ASN QB 18 no 86.7 100.0 0.090 0.090 0.000 3 0 no 0.000 0 0
1 32 LYS QB 28 no 93.3 5.7 0.029 0.512 0.483 1 1 no 0.627 0 1
1 33 CYS QB 14 no 100.0 99.6 1.361 1.366 0.005 6 0 no 0.130 0 0
1 34 ASN QB 13 no 100.0 96.4 0.274 0.284 0.010 6 0 no 0.261 0 0
1 35 PHE QB 5 no 100.0 10.0 2.703 27.080 24.377 16 3 yes 4.026 26 32
1 35 PHE QD 19 no 53.3 1.4 0.048 3.352 3.304 3 2 yes 2.826 8 8
1 35 PHE QE 17 no 53.3 10.9 0.661 6.075 5.413 4 3 yes 3.841 8 8
1 36 CYS QB 16 no 100.0 100.0 1.879 1.879 0.000 4 1 no 0.000 0 0
1 39 VAL QG 2 no 20.0 99.7 0.036 0.036 0.000 23 1 no 0.033 0 0
1 40 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 42 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 ASN QB 20 no 100.0 99.5 0.181 0.182 0.001 2 0 no 0.106 0 0
1 46 LEU QD 4 no 60.0 99.3 0.252 0.253 0.002 19 6 no 0.134 0 0
1 48 LEU QD 3 no 100.0 23.6 2.067 8.776 6.709 23 5 yes 1.719 11 22
1 51 PHE QB 9 yes 86.7 9.5 1.621 17.110 15.489 10 2 yes 4.161 14 33
1 51 PHE QD 23 no 53.3 27.4 5.458 19.946 14.488 2 2 yes 5.373 13 15
1 51 PHE QE 22 no 53.3 21.8 1.757 8.043 6.287 2 2 yes 2.603 6 8
stop_
save_
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