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 |
|
|
369740 |
1bfy   |
4182 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bfy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.364
_Stereo_assign_list.Total_e_high_states 145.947
_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 1 MET QB 21 no 100.0 99.4 0.947 0.953 0.006 21 11 no 0.115 0 0
1 1 MET QG 42 no 95.0 89.3 0.152 0.170 0.018 11 7 no 0.200 0 0
1 2 LYS QG 28 no 100.0 99.8 0.659 0.661 0.001 17 0 no 0.086 0 0
1 3 LYS QB 8 no 100.0 99.8 2.792 2.796 0.004 30 11 no 0.078 0 0
1 3 LYS QG 12 no 100.0 99.7 4.502 4.516 0.014 26 12 no 0.175 0 0
1 4 TYR QB 19 no 100.0 99.5 0.815 0.819 0.004 21 1 no 0.111 0 0
1 14 ASN QB 11 no 100.0 100.0 3.470 3.471 0.001 26 12 no 0.067 0 0
1 14 ASN QD 15 no 100.0 100.0 4.159 4.161 0.002 24 14 no 0.113 0 0
1 15 PRO QB 5 no 100.0 99.9 5.902 5.910 0.008 34 15 no 0.125 0 0
1 15 PRO QD 2 no 100.0 99.6 4.782 4.802 0.020 36 21 no 0.175 0 0
1 15 PRO QG 14 no 100.0 98.1 5.174 5.275 0.102 24 11 no 0.340 0 0
1 16 GLU QB 32 no 100.0 99.7 3.987 3.998 0.011 16 8 no 0.146 0 0
1 16 GLU QG 35 no 100.0 100.0 0.355 0.356 0.000 13 7 no 0.017 0 0
1 17 ASP QB 34 no 100.0 100.0 6.278 6.281 0.003 14 5 no 0.051 0 0
1 18 GLY QA 4 no 100.0 100.0 9.337 9.341 0.004 34 7 no 0.067 0 0
1 20 PRO QB 27 no 100.0 98.8 4.020 4.068 0.049 18 5 no 0.237 0 0
1 20 PRO QD 17 no 100.0 98.8 3.954 4.003 0.049 23 7 no 0.237 0 0
1 21 ASP QB 37 no 100.0 99.8 1.480 1.483 0.003 12 4 no 0.071 0 0
1 22 ASN QB 26 no 100.0 99.9 1.800 1.802 0.003 18 4 no 0.020 0 0
1 22 ASN QD 24 no 100.0 94.5 7.149 7.563 0.414 20 12 yes 1.008 1 2
1 23 GLY QA 36 no 100.0 99.6 0.370 0.372 0.002 12 2 no 0.045 0 0
1 24 VAL QG 1 no 100.0 100.0 12.520 12.520 0.000 52 18 no 0.000 0 0
1 25 ASN QB 33 no 100.0 99.9 3.233 3.236 0.003 15 5 no 0.062 0 0
1 25 ASN QD 44 no 100.0 99.8 1.545 1.548 0.003 9 4 no 0.062 0 0
1 26 PRO QB 31 no 100.0 99.9 2.444 2.447 0.003 16 8 no 0.070 0 0
1 26 PRO QG 38 no 100.0 99.5 1.447 1.454 0.007 12 6 no 0.082 0 0
1 27 GLY QA 30 no 100.0 100.0 4.195 4.197 0.001 16 5 no 0.045 0 0
1 29 ASP QB 22 no 100.0 98.5 1.542 1.566 0.024 20 4 no 0.170 0 0
1 30 PHE QB 18 no 100.0 100.0 2.261 2.262 0.001 22 0 no 0.052 0 0
1 31 LYS QG 16 no 100.0 99.4 1.716 1.725 0.010 23 6 no 0.113 0 0
1 32 ASP QB 29 no 100.0 100.0 1.408 1.408 0.000 16 2 no 0.000 0 0
1 33 ILE QG 7 no 100.0 99.7 9.894 9.926 0.032 30 7 no 0.165 0 0
1 34 PRO QB 20 no 100.0 92.3 3.873 4.198 0.325 21 10 no 0.445 0 0
1 34 PRO QD 3 no 100.0 94.3 6.440 6.832 0.392 35 17 no 0.445 0 0
1 34 PRO QG 23 no 100.0 54.3 0.737 1.356 0.620 20 10 yes 0.624 0 11
1 35 ASP QB 43 no 100.0 98.5 1.070 1.086 0.016 10 2 no 0.171 0 0
1 36 ASP QB 47 no 50.0 81.4 0.059 0.072 0.013 6 0 no 0.141 0 0
1 37 TRP QB 6 no 100.0 99.9 4.193 4.195 0.003 33 11 no 0.091 0 0
1 40 PRO QB 51 no 80.0 8.6 0.004 0.043 0.040 4 4 no 0.334 0 0
1 40 PRO QG 50 yes 95.0 86.3 0.544 0.631 0.087 4 3 no 0.666 0 1
1 41 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.062 0 0
1 46 LYS QD 10 no 100.0 100.0 1.910 1.911 0.000 27 9 no 0.052 0 0
1 46 LYS QE 9 no 100.0 99.8 4.445 4.455 0.010 29 6 no 0.161 0 0
1 49 PHE QB 48 no 70.0 99.0 1.474 1.489 0.015 5 1 no 0.224 0 0
1 50 GLU QB 41 no 100.0 99.0 0.518 0.523 0.005 11 4 no 0.106 0 0
1 50 GLU QG 46 no 100.0 99.8 0.221 0.222 0.000 7 4 no 0.066 0 0
1 51 GLU QG 25 no 100.0 97.2 0.661 0.680 0.019 18 0 no 0.161 0 0
1 52 VAL QG 13 no 100.0 100.0 1.913 1.913 0.000 24 4 no 0.000 0 0
1 53 GLU QB 40 no 100.0 98.1 0.642 0.654 0.012 11 4 no 0.114 0 0
1 53 GLU QG 39 no 100.0 97.7 0.223 0.228 0.005 11 4 no 0.116 0 0
1 54 GLU QG 45 no 35.0 99.7 0.368 0.369 0.001 7 0 no 0.082 0 0
stop_
save_
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