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 |
|
|
472732 |
1dom   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dom
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 35.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 49.830
_Stereo_assign_list.Total_e_high_states 104.840
_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 6 ASN QB 20 no 100.0 100.0 0.003 0.003 0.000 29 6 no 0.000 0 0
1 6 ASN QD 54 no 100.0 100.0 0.622 0.622 0.000 18 4 no 0.007 0 0
1 8 PRO QB 36 yes 100.0 28.4 8.876 31.266 22.390 23 0 yes 2.095 6 6
1 9 VAL QG 10 no 100.0 100.0 0.993 0.993 0.000 45 5 no 0.000 0 0
1 11 CYS QB 12 yes 100.0 39.1 1.187 3.034 1.847 33 4 yes 0.696 0 4
1 12 CYS QB 28 no 100.0 100.0 0.004 0.004 0.000 26 4 no 0.066 0 0
1 14 ASN QB 42 no 100.0 0.0 0.000 0.002 0.002 21 7 no 0.039 0 0
1 14 ASN QD 22 no 100.0 98.9 0.355 0.359 0.004 28 7 no 0.052 0 0
1 15 PHE QB 40 yes 100.0 100.0 0.428 0.428 0.000 21 1 no 0.000 0 0
1 17 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 50 yes 100.0 98.8 1.036 1.048 0.012 18 0 no 0.080 0 0
1 25 LEU QB 30 no 100.0 100.0 0.010 0.010 0.000 26 8 no 0.000 0 0
1 25 LEU QD 8 no 100.0 100.0 2.277 2.277 0.000 65 16 no 0.000 0 0
1 28 TYR QB 26 yes 100.0 100.0 0.133 0.133 0.000 27 9 no 0.000 0 0
1 35 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 36 CYS QB 46 yes 100.0 100.0 0.563 0.563 0.000 19 3 no 0.000 0 0
1 37 PRO QB 60 no 100.0 57.2 0.850 1.485 0.635 12 0 no 0.499 0 0
1 41 VAL QG 4 no 100.0 100.0 0.391 0.391 0.000 69 10 no 0.000 0 0
1 43 PHE QB 18 yes 100.0 100.0 0.463 0.463 0.000 29 5 no 0.000 0 0
1 44 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0
1 47 VAL QG 24 no 100.0 100.0 0.161 0.161 0.000 27 2 no 0.000 0 0
1 49 LYS QB 52 yes 100.0 99.3 1.026 1.033 0.008 18 2 no 0.087 0 0
1 50 GLU QB 58 no 100.0 100.0 0.084 0.084 0.000 15 0 no 0.290 0 0
1 52 CYS QB 14 no 100.0 100.0 0.009 0.009 0.000 32 6 no 0.000 0 0
1 57 GLN QB 38 no 100.0 50.0 0.000 0.000 0.000 22 2 no 0.003 0 0
1 59 TRP QB 44 yes 100.0 100.0 0.388 0.388 0.000 20 0 no 0.000 0 0
1 60 VAL QG 2 no 100.0 100.0 5.272 5.275 0.003 71 12 no 0.000 0 0
1 63 SER QB 16 yes 100.0 99.0 0.787 0.795 0.008 31 10 no 0.066 0 0
1 67 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 25 5 no 0.000 0 0
1 67 LEU QD 6 no 100.0 100.0 1.005 1.005 0.000 68 20 no 0.000 0 0
1 68 ASP QB 56 yes 100.0 98.4 0.584 0.594 0.010 17 0 no 0.098 0 0
2 6 ASN QB 19 no 100.0 100.0 0.003 0.003 0.000 29 6 no 0.000 0 0
2 6 ASN QD 53 no 100.0 100.0 0.621 0.621 0.000 18 4 no 0.007 0 0
2 8 PRO QB 35 yes 100.0 28.4 8.872 31.259 22.387 23 0 yes 2.094 6 6
2 9 VAL QG 9 no 100.0 100.0 0.993 0.993 0.000 45 5 no 0.000 0 0
2 11 CYS QB 11 yes 100.0 39.2 1.190 3.034 1.844 33 4 yes 0.695 0 4
2 12 CYS QB 27 no 100.0 100.0 0.004 0.004 0.000 26 4 no 0.066 0 0
2 14 ASN QB 41 no 100.0 0.0 0.000 0.002 0.002 21 7 no 0.040 0 0
2 14 ASN QD 21 no 100.0 98.9 0.355 0.359 0.004 28 7 no 0.052 0 0
2 15 PHE QB 39 yes 100.0 100.0 0.428 0.428 0.000 21 1 no 0.000 0 0
2 17 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 GLN QB 49 yes 100.0 98.9 1.038 1.050 0.012 18 0 no 0.080 0 0
2 25 LEU QB 29 no 100.0 100.0 0.010 0.010 0.000 26 8 no 0.000 0 0
2 25 LEU QD 7 no 100.0 100.0 2.279 2.279 0.000 65 16 no 0.000 0 0
2 28 TYR QB 25 yes 100.0 100.0 0.132 0.132 0.000 27 9 no 0.000 0 0
2 35 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
2 36 CYS QB 45 yes 100.0 100.0 0.562 0.562 0.000 19 3 no 0.000 0 0
2 37 PRO QB 59 no 100.0 57.3 0.849 1.483 0.634 12 0 no 0.499 0 0
2 41 VAL QG 3 no 100.0 100.0 0.390 0.390 0.000 69 10 no 0.000 0 0
2 43 PHE QB 17 yes 100.0 100.0 0.463 0.463 0.000 29 5 no 0.000 0 0
2 44 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0
2 47 VAL QG 23 no 100.0 100.0 0.160 0.160 0.000 27 2 no 0.000 0 0
2 49 LYS QB 51 yes 100.0 99.2 1.024 1.032 0.008 18 2 no 0.088 0 0
2 50 GLU QB 57 no 100.0 100.0 0.084 0.084 0.000 15 0 no 0.290 0 0
2 52 CYS QB 13 no 100.0 100.0 0.009 0.009 0.000 32 6 no 0.000 0 0
2 57 GLN QB 37 no 100.0 50.0 0.000 0.000 0.000 22 2 no 0.003 0 0
2 59 TRP QB 43 yes 100.0 100.0 0.389 0.389 0.000 20 0 no 0.000 0 0
2 60 VAL QG 1 no 100.0 100.0 5.273 5.275 0.002 71 12 no 0.000 0 0
2 63 SER QB 15 yes 100.0 99.0 0.786 0.795 0.008 31 10 no 0.066 0 0
2 67 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 25 5 no 0.000 0 0
2 67 LEU QD 5 no 100.0 100.0 1.004 1.004 0.000 68 20 no 0.000 0 0
2 68 ASP QB 55 yes 100.0 98.4 0.583 0.592 0.009 17 0 no 0.097 0 0
stop_
save_
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