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 |
|
|
622992 |
5y3u   |
36110 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y3u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 17.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.022
_Stereo_assign_list.Total_e_high_states 117.405
_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 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 ARG QB 10 yes 100.0 97.9 1.789 1.827 0.038 13 5 no 0.250 0 0
1 2 ARG QD 37 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.130 0 0
1 2 ARG QG 29 no 65.0 60.7 0.842 1.387 0.545 4 0 yes 1.663 13 13
1 3 LEU QB 11 yes 100.0 99.9 2.278 2.279 0.001 12 4 no 0.063 0 0
1 3 LEU QD 15 no 100.0 99.8 9.333 9.349 0.016 11 3 no 0.152 0 0
1 4 ILE QG 4 no 100.0 98.0 6.252 6.378 0.126 15 3 no 0.152 0 0
1 5 HIS QB 28 yes 100.0 100.0 1.391 1.391 0.000 4 0 no 0.000 0 0
1 7 VAL QG 1 no 100.0 96.6 35.225 36.455 1.230 37 13 no 0.162 0 0
1 8 ARG QB 7 no 100.0 82.6 4.285 5.190 0.905 14 8 yes 0.678 0 14
1 8 ARG QD 27 no 70.0 90.8 0.248 0.273 0.025 5 3 no 0.235 0 0
1 8 ARG QG 5 yes 100.0 98.3 1.105 1.125 0.019 15 8 no 0.121 0 0
1 9 GLY QA 20 no 100.0 99.8 4.510 4.520 0.009 7 2 no 0.127 0 0
1 10 TYR QB 13 no 100.0 99.4 1.621 1.632 0.010 12 5 no 0.125 0 0
1 11 TRP QB 2 yes 100.0 99.9 2.577 2.580 0.003 21 4 no 0.101 0 0
1 12 LEU QB 17 no 100.0 100.0 2.256 2.256 0.000 10 2 no 0.011 0 0
1 12 LEU QD 23 yes 100.0 99.8 4.429 4.439 0.011 6 0 no 0.158 0 0
1 14 ASN QB 3 no 100.0 95.2 1.594 1.674 0.080 21 8 no 0.419 0 0
1 14 ASN QD 6 no 100.0 98.8 0.068 0.069 0.001 14 4 no 0.419 0 0
1 15 LYS QB 14 no 55.0 22.5 0.017 0.074 0.057 11 2 no 0.585 0 1
1 15 LYS QD 32 no 40.0 33.6 0.003 0.008 0.005 4 2 no 0.242 0 0
1 15 LYS QE 34 no 5.0 12.9 0.000 0.002 0.002 4 4 no 0.000 0 0
1 15 LYS QG 22 no 50.0 6.8 0.050 0.745 0.694 7 5 yes 1.058 3 13
1 16 VAL QG 12 no 100.0 97.8 28.565 29.222 0.657 12 5 yes 1.226 7 10
1 17 PRO QB 24 no 100.0 100.0 0.093 0.093 0.000 6 1 no 0.006 0 0
1 17 PRO QD 9 no 100.0 97.4 0.629 0.646 0.017 13 4 no 0.141 0 0
1 17 PRO QG 26 no 100.0 100.0 0.759 0.759 0.000 5 3 no 0.000 0 0
1 18 ILE QG 8 no 65.0 53.7 0.186 0.346 0.160 13 1 yes 0.916 0 12
1 19 LYS QB 18 yes 100.0 99.4 0.330 0.331 0.002 10 4 no 0.125 0 0
1 19 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 LYS QG 21 no 30.0 58.7 0.597 1.017 0.420 7 4 no 0.422 0 0
1 20 ARG QB 25 no 60.0 11.7 0.030 0.261 0.230 6 3 no 0.596 0 7
1 20 ARG QD 31 no 85.0 46.0 0.074 0.162 0.087 4 2 no 0.596 0 7
1 20 ARG QG 30 no 70.0 43.3 0.024 0.056 0.031 4 2 no 0.465 0 0
1 21 PRO QB 19 no 40.0 6.7 0.019 0.286 0.267 8 4 no 0.199 0 0
1 21 PRO QD 16 no 60.0 35.4 0.203 0.574 0.371 11 6 yes 1.090 1 15
1 21 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 22 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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