NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449833 |
2pcw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pcw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 94.1
_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 0.329
_Stereo_assign_list.Total_e_high_states 41.861
_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 Q2 34 yes 100.0 99.8 0.356 0.357 0.001 1 0 no 0.117 0 0
1 2 G Q2 33 yes 100.0 99.9 1.850 1.851 0.001 1 0 no 0.045 0 0
1 3 A Q6 17 yes 100.0 97.4 0.264 0.271 0.007 3 0 no 0.117 0 0
1 4 C Q4 16 yes 94.1 79.8 0.153 0.192 0.039 3 0 no 0.426 0 0
1 5 C Q4 15 yes 100.0 99.2 2.393 2.412 0.019 3 0 no 0.161 0 0
1 6 C Q4 18 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.112 0 0
1 7 G Q2 32 yes 100.0 100.0 2.284 2.284 0.000 1 0 no 0.032 0 0
1 8 C Q4 14 no 82.4 59.8 0.083 0.139 0.056 3 0 no 0.479 0 0
1 9 C Q4 13 yes 100.0 99.5 2.298 2.311 0.013 3 0 no 0.124 0 0
1 10 A Q6 12 yes 100.0 84.0 0.137 0.163 0.026 3 0 no 0.247 0 0
1 11 C Q4 11 yes 100.0 99.6 1.932 1.939 0.007 3 0 no 0.128 0 0
1 13 G Q2 31 yes 100.0 95.1 0.151 0.159 0.008 1 0 no 0.180 0 0
1 14 C Q4 10 yes 100.0 96.2 0.182 0.189 0.007 3 0 no 0.104 0 0
1 15 A Q6 9 yes 100.0 100.0 2.099 2.100 0.001 3 0 no 0.046 0 0
1 16 G Q2 30 yes 100.0 99.6 1.749 1.756 0.006 1 0 no 0.134 0 0
1 19 A Q6 29 yes 100.0 100.0 2.482 2.483 0.001 1 0 no 0.053 0 0
1 21 G Q2 28 yes 100.0 99.8 2.000 2.004 0.004 1 0 no 0.109 0 0
1 22 C Q4 8 yes 100.0 99.8 2.301 2.305 0.004 3 0 no 0.077 0 0
1 23 A Q6 27 yes 100.0 99.9 1.820 1.820 0.001 1 0 no 0.078 0 0
1 26 C Q4 7 yes 100.0 86.5 0.155 0.180 0.024 3 0 no 0.295 0 0
1 27 C Q4 6 yes 100.0 85.0 0.177 0.208 0.031 3 0 no 0.259 0 0
1 28 A Q6 5 yes 100.0 100.0 2.471 2.471 0.000 3 0 no 0.046 0 0
1 29 G Q2 26 yes 100.0 100.0 2.260 2.261 0.001 1 0 no 0.054 0 0
1 31 G Q2 25 yes 100.0 100.0 0.187 0.187 0.000 1 0 no 0.025 0 0
1 32 G Q2 24 yes 100.0 89.6 0.174 0.194 0.020 1 0 no 0.245 0 0
1 34 C Q4 4 yes 100.0 100.0 1.918 1.918 0.000 3 0 no 0.039 0 0
1 35 C Q4 23 yes 94.1 80.4 0.130 0.161 0.032 1 0 no 0.497 0 0
2 2 C Q4 3 yes 100.0 100.0 2.511 2.511 0.000 3 0 no 0.045 0 0
2 4 G Q2 22 yes 100.0 99.8 0.216 0.216 0.000 1 0 no 0.061 0 0
2 5 G Q2 2 yes 100.0 99.8 2.163 2.167 0.004 3 0 no 0.111 0 0
2 9 G Q2 21 yes 100.0 98.4 0.148 0.151 0.002 1 0 no 0.148 0 0
2 11 G Q2 20 yes 100.0 100.0 0.175 0.175 0.000 1 0 no 0.005 0 0
2 12 G Q2 19 yes 100.0 99.6 1.958 1.965 0.007 1 0 no 0.123 0 0
2 13 C Q4 1 yes 100.0 99.9 2.356 2.357 0.002 3 0 no 0.084 0 0
stop_
save_
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