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 |
|
|
393672 |
1quz   |
4541 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1quz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 37.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.595
_Stereo_assign_list.Total_e_high_states 53.586
_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 SER QB 30 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 3 CYS QB 19 no 95.0 98.8 1.006 1.019 0.013 7 0 no 0.453 0 0
1 4 ARG QB 14 no 70.0 44.4 0.164 0.369 0.205 8 2 no 0.675 0 7
1 6 PRO QB 18 no 25.0 37.2 0.089 0.240 0.150 7 0 yes 1.041 2 5
1 9 CYS QB 15 no 70.0 81.8 0.912 1.115 0.204 8 4 yes 1.252 11 13
1 11 ASP QB 25 no 85.0 86.6 0.189 0.219 0.029 4 0 no 0.522 0 1
1 12 PRO QB 22 yes 100.0 97.3 0.391 0.401 0.011 6 1 no 0.248 0 0
1 12 PRO QG 20 no 45.0 91.3 0.326 0.357 0.031 7 1 no 0.258 0 0
1 13 CYS QB 1 no 70.0 70.1 0.680 0.969 0.289 12 0 yes 1.071 1 6
1 14 ARG QB 3 yes 100.0 88.3 0.253 0.287 0.033 11 1 no 0.210 0 0
1 15 LYS QB 24 no 65.0 87.1 0.111 0.127 0.016 4 0 yes 1.555 1 1
1 15 LYS QG 28 no 75.0 61.4 0.019 0.030 0.012 3 1 no 0.286 0 0
1 18 GLY QA 27 no 50.0 33.0 0.035 0.106 0.071 3 0 no 0.738 0 2
1 19 CYS QB 4 no 85.0 73.5 0.667 0.907 0.240 10 1 yes 1.302 2 3
1 20 PRO QB 8 no 50.0 35.4 0.097 0.274 0.177 9 3 no 0.686 0 9
1 20 PRO QG 7 yes 90.0 99.4 1.598 1.608 0.010 9 2 no 0.336 0 0
1 21 TYR QB 5 yes 80.0 78.1 0.717 0.917 0.200 10 2 no 0.920 0 5
1 22 GLY QA 13 yes 100.0 83.7 5.704 6.819 1.114 8 2 yes 1.394 12 12
1 23 LYS QB 12 no 60.0 63.6 0.416 0.654 0.238 8 1 no 0.875 0 3
1 24 CYS QB 21 no 40.0 67.1 0.768 1.144 0.376 6 0 yes 0.819 0 13
1 25 MET QB 17 no 85.0 83.9 0.023 0.028 0.004 7 0 no 0.319 0 0
1 26 ASN QB 29 no 75.0 100.0 0.065 0.065 0.000 2 0 no 0.000 0 0
1 26 ASN QD 32 no 70.0 40.7 0.049 0.121 0.072 1 0 yes 1.095 1 2
1 27 ARG QB 10 yes 95.0 26.0 6.877 26.433 19.557 8 0 yes 5.951 20 20
1 27 ARG QH2 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LYS QB 11 no 50.0 20.1 0.138 0.690 0.551 8 1 yes 1.553 6 9
1 29 CYS QB 6 no 100.0 95.9 1.759 1.835 0.076 9 1 no 0.725 0 1
1 30 LYS QB 26 no 70.0 37.6 0.001 0.001 0.001 4 1 no 0.124 0 0
1 31 CYS QB 9 no 55.0 16.1 0.708 4.398 3.689 8 0 yes 3.027 21 23
1 32 ASN QB 16 no 50.0 49.5 0.884 1.785 0.901 7 0 yes 1.273 3 24
1 33 ARG QB 2 no 40.0 46.2 0.273 0.592 0.319 12 2 no 0.806 0 10
1 34 CYS QB 23 no 85.0 93.1 0.071 0.076 0.005 4 0 no 0.811 0 2
stop_
save_
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