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 |
|
|
624733 |
5y70   |
36112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y70
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.795
_Stereo_assign_list.Total_e_high_states 32.954
_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 TYR QB 52 no 100.0 84.8 0.478 0.564 0.086 2 0 no 0.435 0 0
1 6 GLU QB 19 no 66.7 99.4 0.281 0.283 0.002 3 0 no 0.114 0 0
1 7 GLU QB 18 no 100.0 99.6 0.523 0.525 0.002 3 0 no 0.092 0 0
1 7 GLU QG 51 no 93.3 99.9 0.253 0.254 0.000 2 0 no 0.046 0 0
1 8 PHE QB 17 no 46.7 28.6 0.016 0.057 0.041 3 0 no 0.440 0 0
1 11 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 8 no 46.7 18.0 0.009 0.050 0.041 4 0 no 0.221 0 0
1 12 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ASP QB 49 no 80.0 100.0 0.025 0.025 0.000 2 0 no 0.000 0 0
1 14 ARG QB 48 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 15 LEU QB 47 no 93.3 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 15 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 16 no 100.0 99.3 0.867 0.873 0.006 3 0 no 0.134 0 0
1 18 GLU QB 7 no 93.3 97.9 0.470 0.481 0.010 4 0 no 0.287 0 0
1 18 GLU QG 80 no 13.3 99.8 0.032 0.032 0.000 1 0 no 0.028 0 0
1 19 PHE QB 6 no 80.0 100.0 0.045 0.045 0.000 4 0 no 0.000 0 0
1 21 LYS QB 45 no 100.0 98.8 2.623 2.656 0.033 2 0 no 0.340 0 0
1 22 LYS QB 44 no 93.3 100.0 0.152 0.152 0.000 2 0 no 0.007 0 0
1 22 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLN QG 75 no 60.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
1 27 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 42 no 93.3 87.0 0.068 0.078 0.010 2 0 no 0.141 0 0
1 31 PHE QB 15 no 0.0 0.0 0.000 0.004 0.004 3 0 no 0.085 0 0
1 33 ASP QB 41 no 6.7 89.2 0.001 0.001 0.000 2 0 no 0.044 0 0
1 36 ASP QB 74 no 66.7 95.3 0.205 0.215 0.010 1 0 no 0.157 0 0
1 37 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 73 no 73.3 100.0 0.083 0.083 0.000 1 0 no 0.000 0 0
1 40 LEU QB 14 no 60.0 97.9 0.604 0.617 0.013 3 0 no 0.337 0 0
1 40 LEU QD 39 no 93.3 96.1 0.489 0.509 0.020 2 0 no 0.380 0 0
1 41 SER QB 38 no 100.0 99.8 2.534 2.539 0.005 2 0 no 0.128 0 0
1 43 GLU QB 37 no 100.0 97.3 3.580 3.678 0.098 2 0 no 0.301 0 0
1 43 GLU QG 36 no 100.0 99.1 1.822 1.838 0.016 2 0 no 0.216 0 0
1 44 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QB 34 no 33.3 99.8 0.370 0.371 0.001 2 0 no 0.099 0 0
1 45 LYS QG 33 no 73.3 72.2 0.026 0.035 0.010 2 0 no 0.279 0 0
1 46 GLU QB 13 no 93.3 100.0 0.512 0.512 0.000 3 0 no 0.000 0 0
1 46 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 HIS QB 12 yes 100.0 95.2 0.100 0.105 0.005 3 0 no 0.247 0 0
1 48 TYR QB 11 no 100.0 99.2 3.022 3.048 0.026 3 0 no 0.204 0 0
1 49 GLU QB 31 no 33.3 66.2 0.010 0.015 0.005 2 0 no 0.254 0 0
1 49 GLU QG 72 no 40.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 50 LYS QB 71 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 PHE QB 30 no 6.7 27.3 0.003 0.011 0.008 2 0 no 0.347 0 0
1 52 GLU QB 5 no 100.0 92.5 1.735 1.876 0.141 4 0 no 0.354 0 0
1 52 GLU QG 29 no 46.7 99.7 0.236 0.237 0.001 2 0 no 0.047 0 0
1 54 MET QB 10 no 100.0 99.1 2.535 2.558 0.023 3 0 no 0.371 0 0
1 54 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 57 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 GLU QG 69 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 58 HIS QB 27 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.090 0 0
1 60 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 68 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.096 0 0
1 61 LYS QD 67 no 86.7 100.0 0.271 0.271 0.000 1 0 no 0.033 0 0
1 61 LYS QG 25 no 13.3 22.9 0.000 0.001 0.000 2 0 no 0.050 0 0
1 62 PHE QB 4 no 100.0 99.7 0.044 0.044 0.000 4 0 no 0.279 0 0
1 63 ASN QB 1 no 80.0 97.0 0.503 0.519 0.016 5 0 no 0.226 0 0
1 64 LYS QB 24 no 93.3 100.0 0.791 0.791 0.000 2 0 no 0.000 0 0
1 65 LYS QB 9 no 100.0 92.8 0.306 0.330 0.024 3 0 no 0.274 0 0
1 65 LYS QG 3 no 73.3 96.2 1.234 1.283 0.048 4 0 no 0.343 0 0
1 66 MET QB 66 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.228 0 0
1 66 MET QG 65 no 86.7 99.1 0.279 0.281 0.002 1 0 no 0.124 0 0
1 67 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 SER QB 62 no 93.3 100.0 0.641 0.641 0.000 1 0 no 0.043 0 0
1 73 PHE QB 23 no 100.0 94.1 0.171 0.181 0.011 2 0 no 0.217 0 0
1 74 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QB 61 no 6.7 97.5 0.054 0.056 0.001 1 0 no 0.103 0 0
1 77 PHE QB 2 no 100.0 97.8 2.346 2.399 0.053 4 0 no 0.304 0 0
1 79 GLU QB 60 no 100.0 97.3 0.707 0.727 0.020 1 0 no 0.194 0 0
1 80 LEU QB 21 no 60.0 97.5 0.087 0.090 0.002 2 0 no 0.162 0 0
1 82 GLU QB 59 no 46.7 100.0 0.280 0.280 0.000 1 0 no 0.000 0 0
1 82 GLU QG 58 no 100.0 100.0 0.299 0.299 0.000 1 0 no 0.000 0 0
1 83 GLN QB 57 no 60.0 99.9 0.345 0.345 0.000 1 0 no 0.050 0 0
1 84 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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