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 |
|
|
549924 |
2lxi   |
18678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 34.5
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 51.7
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 35.957
_Stereo_assign_list.Total_e_high_states 120.792
_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 2 ASN QD 10 no 73.7 31.4 0.202 0.643 0.441 17 7 yes 1.029 5 12
1 4 VAL QG 2 yes 89.5 85.9 14.219 16.559 2.341 37 6 yes 2.101 12 28
1 6 LEU QD 5 no 47.4 39.6 3.409 8.615 5.206 24 6 yes 2.256 37 73
1 9 LEU QD 7 no 36.8 24.5 1.289 5.261 3.972 20 7 yes 1.844 37 64
1 11 GLN QE 22 no 94.7 89.7 1.344 1.498 0.154 5 2 no 0.904 0 6
1 20 GLY QA 27 no 100.0 98.9 0.070 0.071 0.001 2 0 no 0.380 0 0
1 21 GLN QE 14 no 94.7 98.3 2.709 2.755 0.047 11 3 no 0.540 0 1
1 22 LEU QD 1 no 84.2 80.7 14.237 17.652 3.416 41 10 yes 2.588 17 35
1 23 GLN QE 29 no 52.6 100.0 0.132 0.132 0.000 1 0 no 0.000 0 0
1 26 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLN QE 24 no 84.2 76.7 0.672 0.876 0.204 4 1 yes 1.139 1 5
1 32 VAL QG 6 no 47.4 15.3 0.533 3.480 2.948 22 6 yes 1.574 21 70
1 34 LEU QD 23 yes 89.5 51.4 0.520 1.011 0.491 4 0 yes 2.594 2 2
1 37 ASN QD 15 no 100.0 99.7 2.612 2.621 0.009 10 1 yes 1.390 1 2
1 41 GLY QA 26 no 63.2 96.9 0.026 0.027 0.001 2 0 no 0.075 0 0
1 42 GLN QE 19 yes 84.2 80.7 0.499 0.619 0.120 7 3 no 0.553 0 1
1 45 GLY QA 21 yes 100.0 99.7 3.248 3.257 0.009 5 2 no 0.077 0 0
1 49 VAL QG 3 no 52.6 35.7 2.980 8.336 5.356 37 7 yes 2.318 59 102
1 55 GLN QE 18 no 100.0 99.5 1.025 1.029 0.005 7 1 no 0.113 0 0
1 64 ASN QD 11 yes 100.0 99.9 1.075 1.076 0.001 16 2 no 0.081 0 0
1 65 GLN QE 25 yes 94.7 97.9 2.743 2.800 0.058 3 0 yes 1.020 1 1
1 68 LEU QD 8 no 89.5 80.7 2.124 2.634 0.509 19 6 yes 1.559 5 6
1 69 ASN QD 13 yes 100.0 99.9 0.676 0.676 0.001 12 4 no 0.086 0 0
1 71 LEU QD 9 no 42.1 36.6 3.243 8.870 5.628 18 6 yes 2.571 53 89
1 72 GLY QA 20 yes 100.0 94.7 0.161 0.170 0.009 6 3 no 0.086 0 0
1 73 GLN QE 16 yes 84.2 85.3 2.892 3.388 0.496 9 6 yes 1.437 2 6
1 75 VAL QG 4 no 100.0 99.2 17.559 17.700 0.141 27 6 no 0.819 0 2
1 87 ASN QD 17 yes 100.0 99.7 1.513 1.517 0.005 8 1 no 0.100 0 0
1 91 LEU QD 12 no 63.2 41.6 3.126 7.517 4.392 13 1 yes 2.594 23 40
stop_
save_
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