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 |
|
|
449705 |
2pcv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pcv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 44.4
_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 0.357
_Stereo_assign_list.Total_e_high_states 23.853
_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 36 yes 100.0 100.0 2.368 2.368 0.000 1 0 no 0.022 0 0
1 2 G Q2 35 yes 100.0 99.8 1.962 1.966 0.004 1 0 no 0.096 0 0
1 2 G Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 A Q6 3 no 90.0 49.7 0.077 0.155 0.078 4 0 no 0.293 0 0
1 4 C Q4 11 yes 100.0 84.8 0.180 0.212 0.032 3 0 no 0.298 0 0
1 5 C Q4 10 yes 100.0 99.7 2.183 2.190 0.006 3 0 no 0.090 0 0
1 6 C Q5' 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 G Q5' 2 no 50.0 100.0 0.111 0.111 0.000 4 0 no 0.022 0 0
1 8 C Q5' 15 no 60.0 95.2 0.053 0.055 0.003 2 0 no 0.163 0 0
1 9 C Q5' 32 no 90.0 99.7 0.408 0.409 0.001 1 0 no 0.072 0 0
1 10 A Q5' 14 no 70.0 100.0 0.116 0.116 0.000 2 0 no 0.000 0 0
1 11 C Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 G Q2 30 yes 100.0 99.8 0.391 0.392 0.001 1 0 no 0.091 0 0
1 14 C Q4 9 yes 90.0 94.8 1.374 1.450 0.076 3 0 no 0.507 0 1
1 15 A Q6 8 yes 90.0 98.4 1.406 1.429 0.023 3 0 no 0.334 0 0
1 16 G Q2 29 yes 100.0 100.0 1.660 1.660 0.001 1 0 no 0.061 0 0
1 17 A Q5' 28 no 40.0 87.1 0.187 0.215 0.028 1 0 no 0.341 0 0
1 19 A Q6 27 yes 100.0 100.0 2.178 2.178 0.000 1 0 no 0.028 0 0
1 20 U Q5' 7 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.057 0 0
1 21 G Q2 26 yes 100.0 98.4 0.963 0.979 0.016 1 0 no 0.224 0 0
1 21 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 C Q4 6 yes 90.0 89.4 0.520 0.581 0.062 3 0 no 0.378 0 0
1 23 A Q6 13 yes 90.0 99.5 2.035 2.045 0.010 2 0 no 0.251 0 0
1 24 A Q5' 24 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
1 24 A Q6 23 no 90.0 100.0 0.709 0.709 0.000 1 0 no 0.000 0 0
1 25 U Q5' 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 C Q5' 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 C Q5' 5 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 A Q5' 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 G Q5' 1 no 40.0 99.8 0.084 0.085 0.000 4 0 no 0.031 0 0
1 31 G Q2 20 yes 100.0 100.0 0.170 0.170 0.000 1 0 no 0.013 0 0
1 31 G Q5' 19 no 100.0 100.0 2.005 2.005 0.000 1 0 no 0.045 0 0
1 32 G Q2 18 yes 100.0 97.5 0.205 0.210 0.005 1 0 no 0.122 0 0
1 33 U Q5' 17 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.152 0 0
1 34 C Q4 4 yes 100.0 93.3 0.157 0.169 0.011 3 0 no 0.167 0 0
1 35 C Q4 16 yes 100.0 100.0 1.972 1.973 0.000 1 0 no 0.028 0 0
stop_
save_
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