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 |
|
|
564711 |
2lw8   |
18613 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 51.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 18.276
_Stereo_assign_list.Total_e_high_states 50.202
_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 13 VAL QG 13 yes 90.0 90.7 2.436 2.685 0.249 8 2 yes 1.425 1 2
1 15 GLY QA 22 no 40.0 100.0 0.102 0.102 0.000 5 0 no 0.000 0 0
1 17 LEU QD 8 no 70.0 86.5 0.310 0.358 0.048 11 2 yes 1.604 1 3
1 18 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 28 no 50.0 97.6 0.043 0.044 0.001 3 0 no 0.093 0 0
1 26 GLY QA 21 no 90.0 91.8 0.604 0.657 0.054 5 0 no 0.518 0 2
1 27 GLY QA 29 no 80.0 3.5 0.022 0.646 0.623 3 1 no 0.000 0 0
1 31 VAL QG 5 no 80.0 37.2 0.982 2.642 1.660 13 3 yes 1.826 6 6
1 45 GLN QE 7 yes 90.0 91.0 1.366 1.502 0.135 11 2 no 0.912 0 2
1 46 VAL QG 1 no 70.0 57.4 4.311 7.512 3.201 18 1 yes 2.357 10 16
1 49 VAL QG 6 no 60.0 29.9 0.482 1.614 1.132 11 1 yes 1.860 6 9
1 58 LEU QD 34 no 70.0 25.5 0.468 1.834 1.366 1 0 yes 2.534 3 3
1 71 VAL QG 2 no 90.0 91.4 2.999 3.282 0.283 16 4 yes 1.042 1 3
1 79 LEU QD 9 no 60.0 62.6 0.377 0.601 0.225 10 1 yes 1.485 2 7
1 85 LEU QD 32 no 60.0 57.3 1.120 1.953 0.833 2 1 yes 2.042 2 5
1 87 GLY QA 20 yes 90.0 89.6 0.386 0.431 0.045 6 0 no 0.472 0 0
1 88 VAL QG 15 no 60.0 54.1 0.500 0.923 0.424 7 0 yes 1.879 1 2
1 90 GLY QA 27 yes 80.0 92.5 0.807 0.873 0.066 3 0 no 0.556 0 2
1 97 ASN QD 35 yes 100.0 53.7 0.840 1.564 0.724 1 1 no 0.000 0 0
1 98 LEU QD 10 no 60.0 25.1 0.608 2.422 1.814 10 2 yes 2.227 5 9
1 117 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 VAL QG 30 no 60.0 69.6 0.414 0.595 0.181 2 0 no 0.917 0 3
1 134 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 140 LEU QD 25 yes 90.0 92.0 1.363 1.482 0.118 4 1 yes 1.086 1 1
1 141 ASN QD 11 yes 100.0 99.9 1.948 1.950 0.002 8 0 no 0.094 0 0
1 147 VAL QG 3 no 60.0 81.0 2.152 2.656 0.503 16 5 yes 1.218 1 4
1 148 GLY QA 24 no 60.0 73.5 0.709 0.966 0.256 4 0 yes 1.457 6 6
1 150 LEU QD 33 no 70.0 17.0 0.016 0.093 0.078 1 0 no 0.966 0 1
1 157 LEU QD 23 no 70.0 41.1 0.426 1.036 0.610 4 0 yes 2.247 1 3
1 162 VAL QG 17 no 50.0 58.4 1.887 3.233 1.346 7 1 yes 1.954 9 12
1 163 GLY QA 18 no 20.0 94.9 0.085 0.090 0.005 6 0 no 0.212 0 0
1 168 LEU QD 4 no 40.0 29.3 0.691 2.356 1.666 13 1 yes 1.969 6 18
1 169 VAL QG 12 no 100.0 92.4 3.422 3.704 0.282 8 2 no 0.070 0 0
1 171 VAL QG 14 no 40.0 12.5 0.050 0.396 0.346 7 0 yes 1.146 2 4
1 173 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
stop_
save_
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