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 |
|
|
407250 |
1y58   |
6463 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1y58
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.683
_Stereo_assign_list.Total_e_high_states 25.874
_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 CYS QB 7 yes 100.0 100.0 0.198 0.198 0.000 19 5 no 0.009 0 0
1 2 ARG QB 18 no 100.0 91.4 2.253 2.466 0.213 12 4 no 0.794 0 9
1 2 ARG QD 14 no 10.0 91.5 0.028 0.030 0.003 13 5 no 0.227 0 0
1 2 ARG QG 21 no 90.0 98.6 0.078 0.079 0.001 10 3 no 0.097 0 0
1 3 ARG QB 11 no 100.0 98.9 0.181 0.182 0.002 16 3 no 0.071 0 0
1 3 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 3 ARG QG 22 no 55.0 85.5 1.430 1.674 0.243 10 4 no 0.794 0 9
1 4 TRP QB 9 no 100.0 100.0 0.342 0.342 0.000 17 1 no 0.000 0 0
1 5 GLN QB 19 no 100.0 100.0 0.349 0.349 0.000 12 5 no 0.000 0 0
1 5 GLN QE 1 no 100.0 96.5 4.759 4.934 0.175 26 13 yes 1.078 1 4
1 5 GLN QG 3 no 100.0 99.6 4.156 4.172 0.016 22 8 no 0.173 0 0
1 6 TRP QB 13 no 100.0 100.0 1.040 1.040 0.000 13 1 no 0.000 0 0
1 7 ARG QB 5 no 45.0 79.5 0.003 0.004 0.001 21 7 no 0.045 0 0
1 7 ARG QD 23 no 90.0 99.7 0.037 0.037 0.000 9 4 no 0.279 0 0
1 7 ARG QG 10 no 100.0 62.6 0.001 0.001 0.000 17 6 no 0.120 0 0
1 8 MET QB 4 no 95.0 66.9 0.007 0.010 0.003 21 6 no 0.355 0 0
1 8 MET QG 8 no 50.0 44.8 0.043 0.095 0.052 19 6 no 0.652 0 5
1 9 LYS QB 24 no 100.0 99.4 0.355 0.358 0.002 8 3 no 0.086 0 0
1 9 LYS QD 28 no 100.0 100.0 0.011 0.011 0.000 5 2 no 0.461 0 0
1 9 LYS QE 29 no 15.0 98.8 0.003 0.003 0.000 4 1 no 0.025 0 0
1 9 LYS QG 15 no 45.0 7.0 0.032 0.461 0.429 12 0 yes 1.071 1 11
1 10 LYS QB 17 no 100.0 78.0 0.742 0.951 0.209 12 4 no 0.794 0 7
1 10 LYS QD 27 no 65.0 59.5 0.319 0.535 0.216 6 3 no 0.794 0 7
1 10 LYS QE 26 no 60.0 65.0 0.204 0.314 0.110 6 2 no 0.758 0 5
1 10 LYS QG 6 no 100.0 100.0 0.759 0.759 0.000 20 9 no 0.014 0 0
1 11 LEU QB 20 no 100.0 100.0 2.130 2.130 0.000 10 3 no 0.000 0 0
1 11 LEU QD 16 no 100.0 100.0 0.238 0.238 0.000 12 2 no 0.021 0 0
1 12 GLY QA 12 no 100.0 100.0 3.030 3.031 0.001 15 6 no 0.043 0 0
1 13 CYS QB 2 yes 100.0 99.6 1.465 1.471 0.005 23 5 no 0.173 0 0
stop_
save_
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