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 |
|
|
449994 |
2ppz   |
15245 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ppz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.526
_Stereo_assign_list.Total_e_high_states 29.892
_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 2 LEU QB 9 no 30.0 100.0 0.037 0.037 0.000 8 0 no 0.000 0 0
1 2 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 SER QB 45 no 80.0 100.0 0.370 0.370 0.000 2 0 no 0.000 0 0
1 4 ASP QB 14 no 10.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 5 GLU QB 10 no 70.0 85.1 0.025 0.029 0.004 8 2 no 0.170 0 0
1 5 GLU QG 38 no 100.0 98.4 0.068 0.069 0.001 4 2 no 0.106 0 0
1 6 ASP QB 26 no 100.0 100.0 0.202 0.202 0.000 5 0 no 0.006 0 0
1 7 PHE QB 19 no 100.0 99.9 0.896 0.896 0.000 6 0 no 0.030 0 0
1 8 LYS QB 25 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 10 VAL QG 1 no 100.0 56.3 1.575 2.800 1.225 16 2 yes 0.698 0 20
1 11 PHE QB 6 no 100.0 99.7 1.452 1.456 0.005 10 2 no 0.071 0 0
1 12 GLY QA 43 no 100.0 100.0 0.070 0.070 0.000 3 1 no 0.250 0 0
1 13 MET QB 17 no 100.0 99.8 2.893 2.897 0.004 7 5 no 0.075 0 0
1 13 MET QG 21 no 40.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 15 ARG QB 13 no 100.0 99.9 2.317 2.319 0.002 8 4 no 0.051 0 0
1 15 ARG QD 31 no 100.0 99.9 0.120 0.120 0.000 5 4 no 0.029 0 0
1 15 ARG QG 3 no 100.0 99.5 0.867 0.871 0.004 12 6 no 0.181 0 0
1 16 SER QB 28 no 30.0 100.0 0.017 0.017 0.000 5 2 no 0.000 0 0
1 18 PHE QB 16 no 100.0 97.1 0.173 0.178 0.005 7 1 no 0.070 0 0
1 20 ASN QB 8 no 100.0 99.7 1.336 1.340 0.004 9 4 no 0.142 0 0
1 20 ASN QD 22 no 80.0 100.0 0.766 0.766 0.000 6 4 no 0.019 0 0
1 21 LEU QB 37 no 100.0 94.4 2.857 3.027 0.170 4 2 no 0.414 0 0
1 21 LEU QD 35 no 100.0 92.9 2.301 2.478 0.177 4 1 no 0.414 0 0
1 23 LEU QB 41 no 80.0 100.0 0.063 0.063 0.000 3 0 no 0.000 0 0
1 24 TRP QB 18 no 100.0 100.0 0.684 0.684 0.000 6 0 no 0.000 0 0
1 25 LYS QB 27 no 100.0 100.0 0.483 0.483 0.000 5 1 no 0.000 0 0
1 25 LYS QD 34 no 50.0 100.0 0.261 0.261 0.000 4 1 no 0.000 0 0
1 25 LYS QG 33 no 100.0 100.0 0.149 0.149 0.000 4 1 no 0.000 0 0
1 26 GLN QB 12 no 100.0 100.0 0.805 0.805 0.000 8 4 no 0.000 0 0
1 26 GLN QE 7 no 100.0 100.0 1.429 1.429 0.000 9 4 no 0.004 0 0
1 26 GLN QG 20 no 80.0 100.0 0.049 0.049 0.000 6 1 no 0.000 0 0
1 27 GLN QB 44 no 90.0 99.9 0.195 0.195 0.000 3 2 no 0.030 0 0
1 27 GLN QE 46 no 80.0 100.0 0.041 0.041 0.000 2 2 no 0.000 0 0
1 27 GLN QG 30 no 100.0 99.9 0.196 0.196 0.000 5 4 no 0.030 0 0
1 28 ASN QB 15 no 30.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 29 LEU QB 4 no 100.0 89.3 1.794 2.009 0.215 11 3 no 0.516 0 2
1 29 LEU QD 2 no 80.0 7.9 0.041 0.522 0.481 12 5 no 0.516 0 2
1 30 LYS QB 24 no 30.0 41.4 0.005 0.013 0.008 6 6 no 0.211 0 0
1 30 LYS QG 5 no 100.0 96.6 0.377 0.390 0.013 11 4 no 0.211 0 0
1 31 LYS QB 40 no 100.0 97.9 0.002 0.002 0.000 3 0 no 0.009 0 0
1 32 GLU QB 39 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QB 11 no 100.0 100.0 1.007 1.007 0.000 8 4 no 0.007 0 0
1 33 LYS QD 23 no 100.0 100.0 0.086 0.086 0.000 6 5 no 0.007 0 0
1 33 LYS QG 29 no 100.0 100.0 0.096 0.096 0.000 5 3 no 0.000 0 0
1 34 LEU QD 36 no 100.0 86.0 1.259 1.463 0.205 4 2 no 0.457 0 0
1 35 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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