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 |
|
|
629160 |
5w8z   |
30310 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w8z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 15.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.217
_Stereo_assign_list.Total_e_high_states 54.277
_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 3 LYS QG 25 no 5.0 50.0 0.001 0.001 0.001 4 0 no 0.105 0 0
1 5 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 PRO QD 16 yes 100.0 49.1 0.165 0.336 0.171 6 0 no 0.358 0 0
1 6 LEU QB 12 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 6 LEU QD 5 no 100.0 100.0 11.292 11.297 0.005 12 3 no 0.090 0 0
1 7 SER QB 37 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QB 3 yes 100.0 86.6 0.287 0.332 0.044 14 1 no 0.361 0 0
1 10 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 10 LEU QD 1 no 100.0 99.9 14.684 14.702 0.018 16 5 no 0.301 0 0
1 11 GLU QB 15 no 30.0 38.3 0.001 0.003 0.002 6 0 no 0.108 0 0
1 13 HIS QB 10 yes 100.0 99.7 0.418 0.420 0.001 8 0 no 0.128 0 0
1 14 GLY QA 36 no 65.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 16 GLN QE 39 no 100.0 100.0 0.010 0.010 0.000 1 1 no 0.301 0 0
1 16 GLN QG 26 no 55.0 100.0 0.003 0.003 0.000 4 1 no 0.000 0 0
1 17 SER QB 19 yes 90.0 22.8 0.510 2.239 1.729 5 2 yes 1.319 17 19
1 19 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LEU QD 2 no 100.0 99.9 9.294 9.302 0.009 16 7 no 0.265 0 0
1 23 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 LEU QD 4 no 100.0 99.4 4.085 4.110 0.026 14 6 no 0.282 0 0
1 25 VAL QG 24 no 100.0 98.1 3.523 3.593 0.070 4 0 no 0.369 0 0
1 27 GLN QG 8 no 95.0 0.1 0.002 1.827 1.824 10 2 yes 1.508 2 4
1 28 SER QB 35 no 85.0 72.1 0.031 0.043 0.012 1 0 no 0.291 0 0
1 31 SER QB 34 no 70.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 33 MET QG 23 no 90.0 49.2 0.166 0.338 0.172 4 0 yes 1.141 1 2
1 34 VAL QG 22 no 100.0 8.6 0.004 0.048 0.044 4 0 no 0.334 0 0
1 41 ASP QB 29 no 5.0 50.0 0.000 0.000 0.000 3 0 no 0.061 0 0
1 44 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 7 no 100.0 97.7 1.798 1.841 0.042 10 0 no 0.331 0 0
1 45 TYR QB 6 yes 100.0 99.1 0.155 0.156 0.001 11 5 no 0.099 0 0
1 47 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 ARG QB 13 no 0.0 0.0 0.000 0.001 0.001 8 5 no 0.099 0 0
1 50 VAL QG 9 no 100.0 99.7 1.324 1.328 0.004 9 1 no 0.164 0 0
1 51 GLU QB 33 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 52 CYS QB 11 yes 100.0 100.0 0.593 0.593 0.000 8 2 no 0.000 0 0
1 54 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 GLU QG 20 no 40.0 75.2 0.011 0.015 0.004 4 0 no 0.512 0 1
1 55 LEU QD 18 no 100.0 98.8 1.510 1.528 0.018 5 0 no 0.318 0 0
1 56 ARG QB 31 no 35.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 59 VAL QG 14 no 85.0 91.2 0.180 0.198 0.017 6 0 no 0.272 0 0
stop_
save_
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