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 |
|
|
382573 |
1jlo   |
5113 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jlo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 13.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 39.1
_Stereo_assign_list.Model_count 13
_Stereo_assign_list.Total_e_low_states 13.238
_Stereo_assign_list.Total_e_high_states 80.099
_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 HIS QB 11 yes 100.0 97.9 2.667 2.724 0.057 14 4 yes 0.734 0 26
1 4 CYS QB 13 no 100.0 87.3 1.542 1.767 0.225 10 2 no 0.543 0 2
1 5 CYS QB 5 no 100.0 93.3 7.121 7.629 0.508 17 3 no 0.396 0 0
1 6 LEU QB 9 no 100.0 72.7 0.698 0.961 0.262 16 4 no 0.355 0 0
1 6 LEU QD 1 yes 100.0 68.9 3.038 4.408 1.370 37 12 yes 0.901 0 35
1 7 TYR QB 6 no 100.0 89.6 3.151 3.515 0.364 17 4 no 0.423 0 0
1 8 GLY QA 14 no 100.0 95.9 6.034 6.289 0.255 10 3 no 0.340 0 0
1 9 LYS QG 20 yes 100.0 93.0 0.231 0.249 0.017 6 0 no 0.132 0 0
1 10 CYS QB 12 no 100.0 90.5 5.551 6.135 0.583 13 0 no 0.440 0 0
1 11 ARG QB 17 no 61.5 59.2 1.799 3.037 1.238 7 0 yes 1.636 14 25
1 11 ARG QD 8 no 76.9 25.6 0.276 1.079 0.803 16 4 yes 1.186 1 26
1 11 ARG QG 23 no 46.2 25.5 0.161 0.630 0.469 4 0 yes 0.900 0 9
1 12 ARG QB 18 no 61.5 29.4 0.418 1.422 1.004 7 3 yes 1.220 5 15
1 12 ARG QD 22 no 46.2 9.3 0.089 0.956 0.867 5 3 no 0.833 0 9
1 13 TYR QB 4 no 100.0 88.7 7.664 8.642 0.978 22 7 yes 0.615 0 13
1 15 GLY QA 19 no 100.0 99.5 2.182 2.193 0.011 6 0 no 0.100 0 0
1 16 CYS QB 3 no 100.0 77.8 4.305 5.534 1.229 23 5 yes 1.221 1 13
1 18 SER QB 21 no 100.0 95.2 1.056 1.110 0.054 6 1 no 0.383 0 0
1 20 SER QB 15 no 100.0 69.1 0.911 1.317 0.407 9 0 no 0.466 0 0
1 22 CYS QB 2 no 100.0 95.9 6.862 7.153 0.291 23 2 no 0.301 0 0
1 23 GLN QB 10 no 100.0 71.2 1.705 2.396 0.691 14 1 no 0.511 0 3
1 23 GLN QE 7 no 100.0 89.0 8.985 10.097 1.112 16 4 yes 0.664 0 26
1 24 ARG QB 16 no 76.9 48.3 0.414 0.857 0.443 8 0 no 0.814 0 9
stop_
save_
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