NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409091 |
1z8r   |
6613 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z8r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 17
_Stereo_assign_list.Total_e_low_states 0.103
_Stereo_assign_list.Total_e_high_states 101.171
_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 26 VAL QG 36 no 100.0 100.0 0.848 0.848 0.000 1 1 no 0.011 0 0
1 28 VAL QG 16 no 100.0 99.9 1.493 1.494 0.001 20 4 no 0.048 0 0
1 33 VAL QG 12 no 100.0 99.9 2.700 2.703 0.003 24 14 no 0.054 0 0
1 34 VAL QG 21 no 100.0 99.9 1.463 1.464 0.001 12 1 no 0.044 0 0
1 42 VAL QG 23 no 70.6 100.0 0.099 0.099 0.000 7 0 no 0.000 0 0
1 48 VAL QG 6 no 100.0 100.0 10.225 10.229 0.004 29 4 no 0.054 0 0
1 52 TYR QB 34 no 47.1 100.0 0.222 0.222 0.000 1 0 no 0.017 0 0
1 56 LEU QD 15 no 100.0 100.0 9.637 9.642 0.005 21 7 no 0.108 0 0
1 57 LEU QD 17 no 100.0 100.0 5.371 5.372 0.001 19 1 no 0.049 0 0
1 58 VAL QG 2 no 100.0 99.9 12.188 12.203 0.015 36 11 no 0.105 0 0
1 59 SER QB 29 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.039 0 0
1 69 ILE QG 33 no 100.0 99.9 1.736 1.737 0.001 1 0 no 0.049 0 0
1 78 VAL QG 19 no 100.0 100.0 2.674 2.675 0.001 15 0 no 0.049 0 0
1 90 VAL QG 10 no 100.0 99.8 5.974 5.986 0.012 24 4 no 0.122 0 0
1 94 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 LEU QD 13 no 100.0 100.0 2.310 2.311 0.001 23 0 no 0.059 0 0
1 100 VAL QG 20 no 94.1 100.0 1.484 1.485 0.001 13 0 no 0.066 0 0
1 104 GLU QB 26 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.043 0 0
1 114 VAL QG 8 no 100.0 99.7 8.899 8.923 0.024 26 3 no 0.140 0 0
1 115 LEU QD 24 no 100.0 100.0 1.737 1.737 0.000 7 1 no 0.023 0 0
1 116 LEU QD 9 no 100.0 99.9 3.232 3.237 0.005 25 8 no 0.115 0 0
1 119 GLY QA 31 no 23.5 98.6 0.030 0.031 0.000 1 0 no 0.036 0 0
1 130 LEU QD 14 no 100.0 99.9 1.378 1.379 0.001 21 0 no 0.042 0 0
1 134 HIS QB 30 no 100.0 100.0 1.874 1.874 0.000 1 0 no 0.029 0 0
1 136 VAL QG 7 no 100.0 99.6 1.829 1.836 0.007 27 3 no 0.084 0 0
1 137 ILE QG 27 no 64.7 100.0 0.270 0.270 0.000 2 1 no 0.023 0 0
1 138 GLY QA 25 no 100.0 100.0 0.354 0.354 0.000 3 3 no 0.021 0 0
1 139 LEU QD 22 no 88.2 100.0 0.323 0.323 0.000 9 0 no 0.033 0 0
1 147 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.032 0 0
1 148 VAL QG 11 no 82.4 99.7 1.221 1.224 0.004 24 6 no 0.082 0 0
1 150 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 153 VAL QG 3 no 100.0 100.0 5.881 5.883 0.002 35 18 no 0.060 0 0
1 156 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 156 LEU QD 1 no 100.0 99.9 5.372 5.378 0.006 41 19 no 0.074 0 0
1 157 LEU QD 4 no 100.0 99.9 4.804 4.808 0.004 30 6 no 0.127 0 0
1 159 LEU QD 5 no 100.0 99.9 5.440 5.445 0.004 30 14 no 0.062 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:27:15 PM GMT (wattos1)