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 |
|
|
375969 |
1fb9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fb9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 35.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 31.016
_Stereo_assign_list.Total_e_high_states 55.843
_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 ASN QB 5 no 70.0 7.3 0.059 0.800 0.741 15 4 yes 0.998 0 12
1 3 ASN QD 21 no 50.0 100.0 0.005 0.005 0.000 7 4 no 0.000 0 0
1 4 LEU QB 15 no 80.0 23.6 1.651 6.987 5.336 10 4 yes 1.740 23 28
1 4 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 SER QB 25 yes 80.0 40.7 0.336 0.826 0.490 5 1 no 0.553 0 1
1 8 VAL QG 4 no 100.0 80.2 9.613 11.984 2.371 15 1 yes 1.938 10 10
1 9 LEU QB 22 no 100.0 99.4 1.899 1.910 0.011 6 0 no 0.108 0 0
1 9 LEU QD 37 no 100.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 10 GLY QA 17 no 100.0 98.9 0.156 0.158 0.002 8 0 no 0.113 0 0
1 11 LYS QB 11 no 60.0 17.2 0.132 0.769 0.637 11 1 yes 1.467 1 8
1 11 LYS QG 13 no 70.0 13.9 0.053 0.384 0.330 10 1 no 0.828 0 7
1 12 LEU QB 36 no 100.0 12.0 0.035 0.290 0.255 3 0 yes 0.544 0 10
1 12 LEU QD 35 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 SER QB 19 no 100.0 69.4 0.469 0.676 0.207 7 1 no 0.503 0 1
1 14 GLN QB 18 no 100.0 93.8 0.944 1.007 0.063 8 2 no 0.260 0 0
1 14 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 GLN QG 10 no 60.0 45.9 0.053 0.115 0.062 12 6 no 0.768 0 2
1 15 GLU QB 7 no 50.0 14.8 0.033 0.226 0.193 13 1 no 0.781 0 4
1 16 LEU QB 30 no 60.0 34.2 0.127 0.370 0.244 4 1 yes 0.661 0 6
1 16 LEU QD 20 no 40.0 71.7 2.045 2.852 0.806 7 3 yes 0.856 0 12
1 18 LYS QB 3 no 60.0 10.5 0.217 2.071 1.854 15 1 yes 2.108 6 17
1 19 LEU QB 6 no 70.0 28.1 0.089 0.318 0.229 14 4 no 0.486 0 0
1 19 LEU QD 9 no 100.0 53.7 0.893 1.664 0.771 12 5 yes 1.440 3 10
1 20 GLN QB 12 no 70.0 10.0 0.198 1.991 1.793 11 3 yes 1.457 7 23
1 20 GLN QE 23 no 60.0 41.8 0.359 0.860 0.500 6 6 no 0.741 0 1
1 20 GLN QG 2 no 60.0 29.6 0.217 0.733 0.516 16 6 yes 1.460 2 4
1 22 TYR QB 8 no 40.0 3.4 0.248 7.304 7.056 13 4 yes 1.819 13 37
1 23 PRO QB 16 no 100.0 78.3 0.977 1.248 0.271 10 5 no 0.530 0 1
1 23 PRO QD 1 no 70.0 0.8 0.033 3.974 3.941 17 8 yes 1.999 9 27
1 23 PRO QG 33 no 100.0 59.6 3.172 5.324 2.152 4 4 no 0.877 0 1
1 24 ARG QB 24 no 100.0 0.0 0.000 0.028 0.028 5 0 no 0.358 0 0
1 26 ASN QB 14 no 100.0 28.8 0.009 0.030 0.021 10 4 no 0.546 0 1
1 26 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 GLY QA 29 no 70.0 78.6 0.000 0.001 0.000 4 0 no 0.054 0 0
1 29 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PRO QD 26 yes 100.0 85.0 0.766 0.901 0.135 4 0 no 0.540 0 3
stop_
save_
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