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 |
|
|
372969 |
1dip   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dip
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 10
_Stereo_assign_list.Total_e_low_states 0.226
_Stereo_assign_list.Total_e_high_states 2.465
_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 3 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 36 no 30.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 5 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 14 no 70.0 98.2 0.132 0.134 0.002 3 0 no 0.110 0 0
1 14 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 4 no 70.0 70.4 0.005 0.007 0.002 10 1 no 0.273 0 0
1 53 PHE QB 6 no 70.0 7.0 0.002 0.028 0.026 7 1 no 0.192 0 0
1 54 GLN QE 12 no 40.0 83.9 0.138 0.164 0.026 4 2 no 0.350 0 0
1 56 ARG QG 10 no 20.0 99.5 0.058 0.058 0.000 4 0 no 0.055 0 0
1 57 LEU QD 2 no 60.0 91.1 0.166 0.182 0.016 18 5 no 0.164 0 0
1 58 SER QB 30 no 90.0 100.0 0.749 0.749 0.000 2 1 no 0.000 0 0
1 59 PRO QB 25 no 0.0 0.0 0.000 0.046 0.046 2 0 no 0.355 0 0
1 62 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 64 PRO QB 23 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.104 0 0
1 64 PRO QD 9 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 67 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 PRO QD 34 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.040 0 0
2 3 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LEU QD 33 no 50.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
2 5 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 LEU QD 13 no 50.0 95.6 0.119 0.124 0.005 3 0 no 0.131 0 0
2 14 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 LEU QD 3 no 40.0 91.3 0.020 0.022 0.002 10 1 no 0.081 0 0
2 53 PHE QB 5 no 90.0 34.2 0.011 0.032 0.021 7 1 no 0.188 0 0
2 54 GLN QE 11 no 20.0 91.5 0.184 0.201 0.017 4 2 no 0.200 0 0
2 56 ARG QG 8 no 30.0 100.0 0.050 0.050 0.000 4 0 no 0.000 0 0
2 57 LEU QD 1 no 60.0 78.4 0.047 0.060 0.013 18 5 no 0.197 0 0
2 58 SER QB 29 no 70.0 100.0 0.517 0.517 0.000 2 1 no 0.000 0 0
2 59 PRO QB 18 no 100.0 0.0 0.000 0.048 0.048 2 0 no 0.441 0 0
2 62 PRO QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 64 PRO QB 16 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.106 0 0
2 64 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 70 PRO QD 31 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.058 0 0
stop_
save_
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