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 |
|
|
426002 |
2gyt   |
7120 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gyt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 53.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 110.471
_Stereo_assign_list.Total_e_high_states 452.067
_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 11 LEU QD 20 no 70.0 66.0 2.011 3.048 1.037 12 3 yes 2.193 7 17
1 13 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 LEU QD 2 no 70.0 54.3 9.575 17.647 8.072 55 21 yes 2.509 16 39
1 27 GLY QA 22 yes 100.0 75.8 5.588 7.374 1.786 9 2 no 0.663 0 2
1 28 PHE QD 14 yes 100.0 97.2 45.820 47.158 1.337 18 6 no 0.266 0 0
1 28 PHE QE 30 yes 100.0 95.5 2.733 2.862 0.129 2 2 no 0.663 0 2
1 30 GLN QE 15 no 100.0 17.3 1.262 7.294 6.032 18 11 yes 2.006 19 43
1 31 TYR QD 16 no 100.0 96.6 25.361 26.262 0.902 17 12 no 0.523 0 1
1 31 TYR QE 17 no 100.0 96.2 22.694 23.592 0.899 17 15 no 0.659 0 4
1 33 GLN QE 24 no 60.0 99.9 0.071 0.071 0.000 6 4 no 0.027 0 0
1 34 LEU QD 7 yes 100.0 93.5 9.531 10.197 0.666 29 14 no 0.558 0 3
1 35 TYR QD 21 no 80.0 80.9 10.209 12.613 2.404 12 5 yes 2.577 5 6
1 35 TYR QE 19 no 80.0 76.7 35.122 45.818 10.696 13 5 yes 3.661 13 14
1 38 PHE QD 23 no 100.0 99.8 4.787 4.795 0.008 6 4 no 0.153 0 0
1 38 PHE QE 29 no 100.0 100.0 4.797 4.797 0.000 3 3 no 0.000 0 0
1 39 LEU QD 18 no 70.0 15.8 0.052 0.331 0.279 15 2 no 0.619 0 4
1 40 PHE QD 11 no 100.0 94.9 37.728 39.742 2.014 22 7 yes 0.962 0 31
1 40 PHE QE 13 no 100.0 96.7 54.557 56.442 1.885 19 9 yes 0.750 0 10
1 46 LEU QD 12 no 50.0 26.1 1.035 3.969 2.934 21 6 yes 1.650 9 12
1 47 VAL QG 6 no 70.0 61.8 7.022 11.360 4.337 37 10 yes 2.118 12 24
1 51 HIS QB 10 no 70.0 50.0 0.417 0.834 0.417 22 4 yes 1.134 2 3
1 53 PHE QD 26 no 100.0 94.1 3.312 3.520 0.209 4 4 no 0.420 0 0
1 53 PHE QE 28 no 60.0 27.8 2.130 7.652 5.522 3 3 yes 2.639 9 9
1 54 LEU QD 5 yes 80.0 79.0 27.334 34.583 7.249 38 11 yes 4.105 12 20
1 62 LEU QD 4 no 50.0 28.5 4.376 15.356 10.979 53 22 yes 2.148 25 62
1 66 LEU QD 1 no 70.0 48.8 16.173 33.146 16.973 56 25 yes 3.446 38 73
1 67 ASN QD 25 no 100.0 100.0 0.106 0.106 0.000 5 4 no 0.000 0 0
1 69 LEU QD 3 no 50.0 14.3 2.543 17.736 15.193 54 18 yes 2.032 45 78
1 70 ASN QD 9 no 60.0 16.7 0.081 0.483 0.402 27 9 no 0.673 0 4
1 74 VAL QG 8 no 70.0 38.9 5.167 13.275 8.109 27 5 yes 2.754 36 52
stop_
save_
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