NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622619 |
5vkg   |
30285 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vkg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.002
_Stereo_assign_list.Total_e_high_states 90.086
_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 12 VAL QG 1 no 100.0 99.1 24.207 24.422 0.215 57 0 no 0.363 0 0
1 18 ARG QD 24 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.310 0 0
1 26 VAL QG 27 no 100.0 1.1 0.000 0.017 0.017 1 0 no 0.157 0 0
1 28 VAL QG 2 no 90.0 22.3 1.248 5.605 4.357 48 1 yes 1.388 44 46
1 37 PRO QD 16 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.145 0 0
1 37 PRO QG 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.043 0 0
1 39 LEU QD 9 no 95.0 93.1 2.142 2.300 0.158 19 0 no 0.615 0 2
1 50 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 3 no 100.0 59.6 1.638 2.746 1.108 41 1 no 0.531 0 2
1 54 ASN QD 26 no 95.0 99.0 1.023 1.033 0.010 1 0 no 0.201 0 0
1 55 LEU QD 5 no 100.0 97.5 16.310 16.727 0.417 36 1 no 0.407 0 0
1 66 ASN QD 25 no 10.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 76 LEU QD 22 no 85.0 71.8 0.082 0.114 0.032 2 0 no 0.294 0 0
1 84 PRO QB 21 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.191 0 0
1 91 PRO QG 15 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.197 0 0
1 101 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QG 17 no 100.0 0.0 0.000 0.066 0.066 4 0 no 0.269 0 0
1 103 VAL QG 10 no 100.0 97.9 6.463 6.604 0.141 14 0 no 0.439 0 0
1 111 LEU QD 6 no 100.0 95.8 6.746 7.045 0.299 32 1 no 0.450 0 0
1 114 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 130 VAL QG 8 no 100.0 96.9 6.306 6.509 0.203 19 0 no 0.409 0 0
1 133 VAL QG 7 no 100.0 99.1 6.413 6.474 0.061 23 0 no 0.208 0 0
1 134 VAL QG 4 no 100.0 92.1 9.490 10.303 0.813 38 0 no 0.451 0 0
1 140 PRO QB 14 no 20.0 45.4 0.013 0.028 0.016 8 8 no 0.126 0 0
1 140 PRO QD 11 no 100.0 0.0 0.000 0.016 0.016 10 8 no 0.126 0 0
1 140 PRO QG 13 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 143 SER QB 18 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 8:25:43 AM GMT (wattos1)