NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592248 |
2mvo   |
25277 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.852
_Stereo_assign_list.Total_e_high_states 95.020
_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 56 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 PRO QD 20 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 58 LEU QD 26 no 70.0 100.0 0.039 0.039 0.000 3 3 no 0.000 0 0
1 61 PRO QD 31 no 100.0 100.0 2.063 2.063 0.000 2 2 no 0.014 0 0
1 66 GLN QE 4 no 100.0 100.0 1.284 1.284 0.000 10 5 no 0.014 0 0
1 72 ASN QB 14 no 100.0 99.9 2.206 2.208 0.002 5 1 no 0.054 0 0
1 72 ASN QD 21 no 100.0 100.0 1.028 1.028 0.000 4 1 no 0.000 0 0
1 73 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 PRO QD 19 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QD 1 no 100.0 100.0 5.311 5.311 0.000 12 6 no 0.000 0 0
1 81 VAL QG 6 no 100.0 100.0 7.640 7.640 0.000 9 2 no 0.000 0 0
1 83 HIS QB 30 no 80.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
1 84 GLY QA 9 no 100.0 99.7 1.178 1.181 0.003 7 0 no 0.064 0 0
1 90 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 10 no 100.0 100.0 1.586 1.586 0.000 6 0 no 0.000 0 0
1 96 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 96 PHE QD 5 no 100.0 100.0 10.650 10.650 0.000 10 6 no 0.000 0 0
1 96 PHE QE 15 no 100.0 100.0 10.913 10.915 0.003 5 3 no 0.062 0 0
1 97 VAL QG 25 no 100.0 100.0 5.589 5.589 0.000 3 1 no 0.000 0 0
1 99 PRO QD 7 no 100.0 99.2 0.586 0.591 0.005 8 0 no 0.077 0 0
1 101 GLY QA 13 no 100.0 100.0 0.615 0.615 0.000 5 1 no 0.000 0 0
1 104 TYR QD 36 yes 80.0 81.8 0.297 0.363 0.066 1 0 no 0.680 0 4
1 104 TYR QE 8 yes 80.0 73.0 17.772 24.357 6.585 8 1 yes 2.936 24 24
1 106 LEU QD 3 no 100.0 100.0 1.946 1.946 0.000 11 4 no 0.000 0 0
1 107 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 109 ARG QH2 35 no 100.0 100.0 1.952 1.952 0.000 1 0 no 0.000 0 0
1 114 GLY QA 18 no 100.0 100.0 0.213 0.213 0.000 4 0 no 0.000 0 0
1 116 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PRO QD 38 no 90.0 64.8 2.187 3.374 1.187 1 1 no 0.000 0 0
1 125 GLY QA 17 no 100.0 100.0 0.146 0.146 0.000 4 0 no 0.000 0 0
1 130 TYR QD 34 no 100.0 99.9 2.428 2.430 0.001 1 0 no 0.083 0 0
1 133 LEU QD 23 no 100.0 100.0 1.089 1.089 0.000 3 0 no 0.000 0 0
1 134 GLY QA 12 no 100.0 100.0 2.313 2.314 0.000 5 0 no 0.027 0 0
1 136 LEU QD 11 no 100.0 100.0 0.198 0.198 0.000 6 4 no 0.000 0 0
1 137 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 141 LEU QB 33 no 100.0 100.0 0.878 0.878 0.000 1 0 no 0.000 0 0
1 141 LEU QD 32 no 100.0 100.0 0.299 0.299 0.000 1 0 no 0.000 0 0
1 143 LEU QD 2 no 100.0 100.0 4.702 4.702 0.000 11 1 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 6:40:47 PM GMT (wattos1)