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 |
|
|
555643 |
2m26   |
18901 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m26
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 13.6
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 68.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 48.208
_Stereo_assign_list.Total_e_high_states 120.172
_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 8 GLY QA 13 no 85.0 75.6 1.150 1.523 0.372 6 1 yes 1.380 3 6
1 21 GLY QA 9 yes 100.0 15.4 0.825 5.349 4.524 12 4 yes 2.330 8 9
1 24 LEU QD 1 no 60.0 23.1 2.933 12.708 9.775 34 11 yes 2.504 65 89
1 34 GLY QA 19 no 90.0 98.8 0.096 0.097 0.001 3 0 no 0.093 0 0
1 39 TYR QD 12 no 75.0 98.8 0.096 0.097 0.001 6 0 no 0.846 0 4
1 41 VAL QG 2 yes 90.0 80.6 14.862 18.429 3.567 26 6 yes 4.079 9 22
1 43 LEU QD 3 no 75.0 38.6 5.022 13.026 8.003 22 5 yes 2.646 43 66
1 46 GLN QE 21 no 65.0 99.8 0.722 0.723 0.002 1 0 no 0.081 0 0
1 52 GLY QA 20 no 60.0 55.1 0.421 0.764 0.343 2 1 yes 1.105 2 11
1 62 LEU QD 10 no 55.0 71.2 3.897 5.473 1.576 11 3 yes 2.852 22 37
1 67 VAL QG 6 yes 90.0 85.1 9.215 10.822 1.608 20 5 yes 2.614 10 16
1 68 TYR QE 14 no 70.0 51.8 4.244 8.190 3.947 6 3 yes 2.959 11 22
1 70 GLY QA 18 no 60.0 57.0 0.043 0.075 0.032 4 2 no 0.979 0 2
1 76 LEU QD 16 no 50.0 21.0 0.527 2.513 1.986 5 2 yes 2.700 4 12
1 77 VAL QG 7 no 75.0 86.3 8.381 9.709 1.327 20 7 yes 1.852 6 18
1 78 GLN QE 22 no 35.0 100.0 0.015 0.015 0.000 1 1 no 0.000 0 0
1 82 LEU QD 5 no 70.0 73.4 8.899 12.123 3.224 21 8 yes 2.232 71 104
1 84 ASN QD 11 no 100.0 99.5 1.350 1.357 0.007 8 1 no 0.090 0 0
1 106 GLY QA 17 no 85.0 65.2 1.280 1.963 0.683 4 1 yes 1.089 4 16
1 112 GLN QE 15 no 90.0 99.1 0.223 0.225 0.002 5 1 no 0.102 0 0
1 113 VAL QG 4 no 50.0 38.0 2.600 6.836 4.236 21 1 yes 2.738 30 72
1 116 LEU QD 8 no 60.0 63.3 5.163 8.154 2.992 18 5 yes 2.470 15 31
stop_
save_
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