NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572250 |
2miy   |
19698 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2miy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 21.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.129
_Stereo_assign_list.Total_e_high_states 65.895
_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 C Q4 15 no 100.0 100.0 2.761 2.761 0.000 4 0 no 0.025 0 0
1 5 G Q2 51 no 100.0 100.0 2.507 2.507 0.000 1 0 no 0.000 0 0
1 6 G Q2 50 no 100.0 100.0 1.184 1.184 0.001 1 0 no 0.043 0 0
1 6 G Q5' 49 yes 100.0 97.8 0.439 0.449 0.010 1 0 no 0.120 0 0
1 7 U Q5' 25 yes 100.0 99.2 1.192 1.202 0.010 2 0 no 0.116 0 0
1 8 G Q2 48 no 100.0 100.0 1.167 1.167 0.000 1 0 no 0.000 0 0
1 12 A Q5' 14 yes 94.4 99.9 0.550 0.550 0.000 4 0 no 0.059 0 0
1 13 G Q2 47 no 100.0 99.9 2.177 2.180 0.002 1 0 no 0.069 0 0
1 13 G Q5' 26 yes 100.0 99.9 0.309 0.310 0.000 2 1 no 0.050 0 0
1 14 C Q4 13 no 100.0 100.0 3.775 3.775 0.001 4 0 no 0.043 0 0
1 17 C Q4 1 no 100.0 99.8 2.082 2.087 0.005 12 0 no 0.065 0 0
1 21 C Q4 12 no 100.0 99.9 2.415 2.417 0.002 4 0 no 0.048 0 0
1 21 C Q5' 11 yes 100.0 100.0 0.435 0.435 0.000 4 0 no 0.013 0 0
1 22 A Q5' 24 yes 100.0 100.0 0.234 0.234 0.000 2 0 no 0.000 0 0
1 22 A Q6 46 no 100.0 100.0 2.305 2.305 0.000 1 0 no 0.017 0 0
1 23 C Q4 7 no 100.0 99.3 1.350 1.360 0.009 5 0 no 0.102 0 0
1 24 C Q4 10 no 100.0 100.0 4.487 4.488 0.001 4 0 no 0.038 0 0
1 25 A Q6 45 no 100.0 100.0 2.737 2.737 0.000 1 0 no 0.013 0 0
1 26 A Q6 44 no 100.0 99.9 1.195 1.196 0.001 1 0 no 0.053 0 0
1 27 G Q2 43 no 100.0 98.4 0.385 0.392 0.006 1 0 no 0.098 0 0
1 28 C Q4 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 C Q5' 18 yes 100.0 95.4 0.268 0.281 0.013 3 0 no 0.165 0 0
1 30 U Q5' 3 yes 88.9 98.3 1.301 1.325 0.023 8 1 no 0.251 0 0
1 31 A Q5' 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 U Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 34 A Q5' 22 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.124 0 0
1 36 A Q5' 21 no 88.9 96.9 0.001 0.001 0.000 2 0 no 0.104 0 0
1 36 A Q6 41 no 22.2 79.6 0.034 0.042 0.009 1 0 no 0.161 0 0
1 38 G Q2 40 no 100.0 100.0 2.238 2.238 0.000 1 0 no 0.017 0 0
1 39 C Q4 17 no 100.0 100.0 2.470 2.471 0.000 3 0 no 0.033 0 0
1 40 G Q2 39 no 100.0 100.0 1.988 1.988 0.000 1 0 no 0.037 0 0
1 41 G Q2 38 no 100.0 99.6 1.490 1.496 0.006 1 0 no 0.166 0 0
1 45 A Q5' 37 no 61.1 99.0 0.047 0.048 0.000 1 0 no 0.706 0 1
1 46 C Q4 20 no 100.0 99.6 1.553 1.560 0.007 2 0 no 0.212 0 0
1 47 C Q4 16 no 100.0 100.0 2.584 2.584 0.000 3 0 no 0.047 0 0
1 48 G Q2 36 no 100.0 100.0 1.488 1.488 0.000 1 0 no 0.012 0 0
1 48 G Q5' 35 yes 100.0 99.9 0.934 0.935 0.001 1 0 no 0.055 0 0
1 49 C Q4 6 no 100.0 100.0 3.176 3.176 0.000 5 0 no 0.026 0 0
1 50 C Q4 34 no 100.0 99.6 0.916 0.919 0.003 1 0 no 0.094 0 0
1 51 A Q5' 4 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 52 A Q5' 33 no 44.4 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 A Q6 2 no 100.0 99.8 2.750 2.754 0.005 10 0 no 0.105 0 0
1 53 A Q5' 19 no 94.4 99.8 0.014 0.014 0.000 3 1 no 0.321 0 0
1 53 A Q6 5 no 100.0 99.8 2.906 2.913 0.007 5 0 no 0.172 0 0
1 54 G Q2 32 no 100.0 100.0 1.333 1.333 0.000 1 0 no 0.035 0 0
1 55 G Q2 8 no 100.0 100.0 0.267 0.267 0.000 4 0 no 0.023 0 0
1 55 G Q5' 31 no 94.4 99.8 0.007 0.007 0.000 1 0 no 0.239 0 0
1 56 A Q6 30 no 100.0 99.9 1.644 1.646 0.002 1 0 no 0.066 0 0
1 57 G Q2 29 no 100.0 100.0 1.920 1.920 0.000 1 0 no 0.036 0 0
1 58 A Q5' 28 yes 88.9 100.0 0.132 0.132 0.000 1 0 no 0.021 0 0
1 59 A Q5' 27 yes 88.9 99.7 0.617 0.618 0.002 1 0 no 0.118 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 4:53:17 PM GMT (wattos1)