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 |
|
|
654500 |
6var   |
30701 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6var
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 10
_Stereo_assign_list.Total_e_low_states 0.301
_Stereo_assign_list.Total_e_high_states 63.720
_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 1 G Q5' 15 no 10.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 2 G Q2 32 no 100.0 99.9 1.096 1.097 0.001 1 0 no 0.048 0 0
1 5 C Q4 1 no 100.0 99.1 2.198 2.218 0.020 7 0 no 0.167 0 0
1 6 A Q6 31 no 100.0 100.0 2.482 2.482 0.000 1 0 no 0.008 0 0
1 8 G Q2 30 no 100.0 100.0 1.799 1.800 0.000 1 0 no 0.014 0 0
1 10 C Q4 8 no 100.0 99.8 2.786 2.791 0.005 5 2 no 0.086 0 0
1 11 C Q4 7 no 100.0 100.0 3.055 3.055 0.000 5 2 no 0.018 0 0
1 22 G Q2 29 no 100.0 100.0 3.100 3.100 0.000 1 0 no 0.037 0 0
1 23 C Q4 2 no 100.0 98.1 2.158 2.199 0.041 6 2 no 0.238 0 0
1 24 C Q4 6 no 100.0 100.0 3.006 3.006 0.000 5 2 no 0.044 0 0
1 26 C Q4 5 no 100.0 99.6 3.058 3.069 0.011 5 2 no 0.125 0 0
1 27 C Q4 4 no 100.0 100.0 2.669 2.669 0.000 5 2 no 0.003 0 0
1 28 A Q6 28 no 100.0 100.0 2.798 2.799 0.001 1 0 no 0.069 0 0
1 29 A Q6 27 no 100.0 100.0 1.929 1.929 0.000 1 0 no 0.000 0 0
1 30 G Q2 26 no 100.0 100.0 2.291 2.292 0.001 1 0 no 0.070 0 0
1 31 C Q4 12 no 100.0 99.3 2.198 2.214 0.016 3 0 no 0.249 0 0
1 34 U Q5' 25 no 70.0 98.9 1.360 1.375 0.015 1 0 no 0.269 0 0
1 35 G Q2 24 no 100.0 97.4 0.948 0.974 0.026 1 0 no 0.396 0 0
1 37 C Q4 11 no 100.0 100.0 2.906 2.906 0.000 3 0 no 0.022 0 0
1 40 G Q2 23 no 100.0 100.0 1.225 1.226 0.000 1 0 no 0.027 0 0
1 41 G Q2 22 no 100.0 99.7 1.534 1.538 0.005 1 0 no 0.076 0 0
1 44 G Q2 21 no 100.0 100.0 1.614 1.615 0.000 1 0 no 0.039 0 0
1 45 G Q2 20 no 100.0 100.0 1.300 1.300 0.000 1 0 no 0.037 0 0
1 46 C Q4 10 no 100.0 100.0 2.995 2.995 0.000 3 0 no 0.005 0 0
1 51 G Q2 19 no 100.0 100.0 1.785 1.785 0.000 1 0 no 0.029 0 0
1 52 G Q2 18 no 100.0 100.0 1.199 1.199 0.000 1 0 no 0.034 0 0
1 54 C Q4 3 no 100.0 96.3 3.248 3.372 0.124 5 0 no 0.361 0 0
1 55 A Q6 17 no 100.0 100.0 1.982 1.982 0.000 1 0 no 0.000 0 0
1 57 G Q2 16 no 100.0 99.9 0.998 1.000 0.001 1 0 no 0.055 0 0
1 59 A Q6 14 no 100.0 99.1 1.383 1.396 0.012 2 0 no 0.150 0 0
1 60 C Q4 9 no 100.0 99.2 2.298 2.316 0.018 3 0 no 0.193 0 0
1 61 C Q5' 13 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.130 0 0
stop_
save_
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