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 |
|
|
576025 |
2m7t   |
19205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.350
_Stereo_assign_list.Total_e_high_states 59.704
_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 CYS QB 13 no 100.0 98.1 1.675 1.707 0.032 12 6 no 0.261 0 0
1 3 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 3 PRO QD 18 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.116 0 0
1 3 PRO QG 26 no 100.0 99.0 0.803 0.811 0.008 3 2 no 0.138 0 0
1 4 GLN QB 8 no 100.0 99.7 2.783 2.792 0.009 16 4 no 0.182 0 0
1 4 GLN QE 10 no 100.0 0.0 0.000 0.041 0.041 14 4 no 0.329 0 0
1 4 GLN QG 15 no 100.0 100.0 1.523 1.523 0.000 10 2 no 0.000 0 0
1 6 ARG QB 16 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.127 0 0
1 6 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QB 12 no 100.0 99.6 3.038 3.049 0.012 12 4 no 0.140 0 0
1 11 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 5 no 100.0 99.8 3.319 3.327 0.008 17 2 no 0.125 0 0
1 16 GLN QB 19 no 100.0 99.1 1.155 1.165 0.010 7 0 no 0.172 0 0
1 17 ASP QB 7 no 100.0 97.2 0.773 0.795 0.022 16 2 no 0.247 0 0
1 18 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 CYS QB 4 no 100.0 99.6 1.657 1.663 0.006 19 7 no 0.138 0 0
1 21 LEU QB 9 no 100.0 99.9 2.560 2.562 0.002 15 9 no 0.077 0 0
1 21 LEU QD 2 no 100.0 100.0 14.806 14.810 0.004 22 11 no 0.138 0 0
1 23 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 1 no 100.0 99.8 6.619 6.629 0.011 28 14 no 0.185 0 0
1 25 VAL QG 6 no 100.0 100.0 11.544 11.547 0.003 17 6 no 0.160 0 0
1 26 CYS QB 11 no 100.0 99.7 1.851 1.855 0.005 13 2 no 0.112 0 0
1 27 GLY QA 14 no 100.0 95.0 0.506 0.532 0.026 12 7 no 0.188 0 0
1 28 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 28 PRO QG 22 no 100.0 98.4 1.575 1.601 0.026 5 2 no 0.188 0 0
1 29 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 ASN QD 20 no 100.0 100.0 0.314 0.314 0.000 7 4 no 0.021 0 0
1 31 PHE QB 3 no 100.0 96.1 2.854 2.969 0.116 19 6 no 0.284 0 0
1 33 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
stop_
save_
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