NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378377 |
1h3z   |
5538 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h3z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 5.5
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 8.604
_Stereo_assign_list.Total_e_high_states 53.919
_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 5 VAL QG 9 no 65.2 98.2 0.042 0.043 0.001 27 4 no 0.105 0 0
1 7 TYR QB 19 no 65.2 57.9 0.001 0.002 0.001 18 4 no 0.086 0 0
1 10 GLY QA 35 no 56.5 89.5 0.023 0.026 0.003 14 6 no 0.331 0 0
1 11 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.010 0 0
1 13 VAL QG 5 no 100.0 99.9 4.860 4.863 0.003 38 4 no 0.131 0 0
1 14 LEU QD 8 no 100.0 100.0 0.676 0.676 0.000 30 6 no 0.000 0 0
1 17 MET QB 30 no 100.0 99.8 0.572 0.573 0.001 15 1 no 0.058 0 0
1 19 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 PHE QB 23 no 100.0 99.9 1.190 1.191 0.001 17 5 no 0.058 0 0
1 21 PRO QB 48 no 100.0 99.1 0.257 0.259 0.002 9 3 no 0.093 0 0
1 21 PRO QD 45 no 100.0 100.0 0.250 0.250 0.000 10 4 no 0.000 0 0
1 21 PRO QG 52 no 100.0 100.0 1.105 1.105 0.000 6 2 no 0.007 0 0
1 22 TRP QB 22 no 100.0 100.0 0.380 0.380 0.000 17 4 no 0.000 0 0
1 24 PRO QG 42 no 52.2 100.0 0.005 0.005 0.000 11 4 no 0.000 0 0
1 26 MET QB 26 no 100.0 99.8 0.606 0.607 0.001 16 0 no 0.055 0 0
1 27 VAL QG 3 no 39.1 37.2 0.001 0.001 0.001 41 11 no 0.086 0 0
1 28 VAL QG 6 no 100.0 100.0 6.561 6.562 0.001 34 4 no 0.074 0 0
1 36 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 41 LYS QB 18 no 100.0 99.9 1.382 1.383 0.001 18 4 no 0.078 0 0
1 41 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.039 0 0
1 48 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 TYR QB 16 no 100.0 89.0 0.004 0.005 0.001 19 8 no 0.099 0 0
1 50 PRO QB 47 no 100.0 99.9 0.268 0.268 0.000 9 2 no 0.043 0 0
1 50 PRO QG 37 no 100.0 100.0 0.494 0.494 0.000 13 2 no 0.000 0 0
1 51 VAL QG 4 no 100.0 100.0 3.409 3.411 0.001 39 7 no 0.073 0 0
1 54 PHE QB 15 no 100.0 98.0 0.003 0.003 0.000 20 2 no 0.038 0 0
1 55 PRO QD 51 no 82.6 100.0 0.295 0.295 0.000 6 0 no 0.000 0 0
1 56 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 TYR QB 31 no 100.0 99.8 0.699 0.701 0.002 14 0 no 0.096 0 0
1 60 LEU QB 20 no 100.0 100.0 0.018 0.018 0.000 18 6 no 0.000 0 0
1 60 LEU QD 10 no 69.6 97.9 0.032 0.032 0.001 26 4 no 0.066 0 0
1 61 TRP QB 36 no 100.0 97.1 0.087 0.090 0.003 13 0 no 0.062 0 0
1 63 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 67 LEU QB 17 no 100.0 100.0 1.813 1.813 0.000 18 4 no 0.027 0 0
1 67 LEU QD 1 no 100.0 97.5 1.341 1.375 0.034 50 14 no 0.241 0 0
1 69 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 70 LEU QD 13 no 100.0 100.0 0.741 0.741 0.000 22 0 no 0.000 0 0
1 78 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 78 PHE QD 24 no 56.5 35.8 3.083 8.614 5.531 17 7 yes 3.205 52 52
1 78 PHE QE 21 no 56.5 34.5 0.789 2.287 1.498 18 8 yes 1.386 25 36
1 79 LEU QB 34 no 100.0 97.5 0.053 0.054 0.001 14 4 no 0.076 0 0
1 79 LEU QD 7 no 100.0 99.9 1.946 1.947 0.001 31 10 no 0.095 0 0
1 82 PRO QB 40 no 100.0 60.1 1.165 1.940 0.775 11 3 no 0.000 0 0
1 84 PRO QB 53 no 100.0 100.0 1.444 1.444 0.000 5 0 no 0.000 0 0
1 84 PRO QG 50 no 100.0 100.0 1.240 1.240 0.000 6 0 no 0.000 0 0
1 89 LEU QB 14 no 100.0 75.4 2.047 2.716 0.668 21 6 yes 0.881 0 26
1 89 LEU QD 2 no 100.0 98.8 2.593 2.625 0.032 45 14 no 0.340 0 0
1 93 TYR QB 27 no 43.5 100.0 0.015 0.015 0.000 16 4 no 0.010 0 0
1 95 MET QB 33 no 100.0 100.0 2.615 2.615 0.000 14 1 no 0.066 0 0
1 100 PRO QD 46 no 100.0 100.0 0.013 0.013 0.000 9 0 no 0.000 0 0
1 100 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 29 no 69.6 100.0 0.232 0.232 0.000 16 7 no 0.000 0 0
1 102 LEU QD 11 no 30.4 100.0 0.001 0.001 0.000 26 7 no 0.000 0 0
1 105 LEU QD 12 no 100.0 96.3 0.965 1.002 0.037 25 0 no 0.238 0 0
1 107 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
stop_
save_
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