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 |
|
|
612641 |
2rvo   |
11607 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rvo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 11
_Stereo_assign_list.Total_e_low_states 0.046
_Stereo_assign_list.Total_e_high_states 49.761
_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 37 no 100.0 100.0 0.927 0.927 0.000 1 0 no 0.000 0 0
1 2 G Q2 36 no 100.0 100.0 3.037 3.037 0.000 1 0 no 0.009 0 0
1 3 C Q4 35 no 100.0 100.0 0.845 0.845 0.000 1 0 no 0.000 0 0
1 3 C Q5' 34 no 100.0 99.6 0.182 0.182 0.001 1 0 no 0.028 0 0
1 4 G Q2 33 no 100.0 100.0 2.648 2.648 0.000 1 0 no 0.000 0 0
1 4 G Q5' 32 no 100.0 96.0 0.206 0.214 0.009 1 0 no 0.097 0 0
1 5 C Q4 31 no 100.0 100.0 2.551 2.551 0.000 1 0 no 0.000 0 0
1 5 C Q5' 30 no 100.0 100.0 1.024 1.024 0.000 1 0 no 0.000 0 0
1 6 U Q5' 29 no 100.0 100.0 0.400 0.400 0.000 1 0 no 0.010 0 0
1 7 U Q5' 28 no 100.0 99.7 0.314 0.315 0.001 1 0 no 0.040 0 0
1 8 U Q5' 27 no 100.0 100.0 0.347 0.347 0.000 1 0 no 0.018 0 0
1 9 G Q5' 26 no 100.0 100.0 0.451 0.451 0.000 1 0 no 0.011 0 0
1 12 A Q6 25 no 100.0 99.9 1.848 1.850 0.002 1 0 no 0.052 0 0
1 13 C Q4 24 no 100.0 100.0 2.397 2.397 0.000 1 0 no 0.018 0 0
1 14 A Q5' 23 no 100.0 99.0 0.356 0.360 0.003 1 0 no 0.066 0 0
1 14 A Q6 22 no 100.0 100.0 1.907 1.907 0.000 1 0 no 0.013 0 0
1 15 A Q5' 21 no 100.0 99.6 0.372 0.373 0.001 1 0 no 0.053 0 0
1 15 A Q6 20 no 100.0 99.9 2.226 2.228 0.002 1 0 no 0.057 0 0
1 16 U Q5' 19 no 100.0 99.9 0.399 0.400 0.001 1 0 no 0.032 0 0
1 21 A Q6 18 no 100.0 100.0 1.597 1.598 0.001 1 0 no 0.034 0 0
1 22 U Q5' 17 no 100.0 98.9 0.281 0.284 0.003 1 0 no 0.068 0 0
1 23 U Q5' 16 no 100.0 99.7 0.322 0.322 0.001 1 0 no 0.043 0 0
1 24 G Q2 15 no 100.0 100.0 3.058 3.058 0.000 1 0 no 0.025 0 0
1 24 G Q5' 14 no 100.0 100.0 0.286 0.286 0.000 1 0 no 0.013 0 0
1 27 A Q5' 13 no 100.0 98.7 0.178 0.180 0.002 1 0 no 0.158 0 0
1 27 A Q6 12 no 100.0 99.8 3.323 3.331 0.008 1 0 no 0.105 0 0
1 28 A Q5' 11 no 100.0 100.0 1.009 1.009 0.000 1 0 no 0.000 0 0
1 28 A Q6 10 no 100.0 100.0 1.488 1.488 0.000 1 0 no 0.023 0 0
1 29 A Q5' 9 no 100.0 100.0 0.166 0.166 0.000 1 0 no 0.010 0 0
1 29 A Q6 8 no 100.0 99.9 2.221 2.224 0.003 1 0 no 0.060 0 0
1 30 G Q2 7 no 100.0 100.0 3.198 3.199 0.001 1 0 no 0.042 0 0
1 30 G Q5' 6 no 100.0 99.5 0.340 0.342 0.002 1 0 no 0.041 0 0
1 31 C Q4 5 no 100.0 100.0 3.085 3.085 0.001 1 0 no 0.027 0 0
1 31 C Q5' 4 no 100.0 100.0 0.883 0.883 0.000 1 0 no 0.000 0 0
1 32 G Q2 3 no 100.0 99.8 1.538 1.542 0.004 1 0 no 0.065 0 0
1 33 C Q4 2 no 100.0 100.0 2.479 2.479 0.000 1 0 no 0.000 0 0
1 34 C Q4 1 no 100.0 99.9 1.825 1.826 0.001 1 0 no 0.037 0 0
stop_
save_
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