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 |
|
|
407684 |
1yg3   |
6509 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yg3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.122
_Stereo_assign_list.Total_e_high_states 29.595
_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 A Q5' 14 no 80.0 64.2 0.044 0.069 0.025 6 0 no 0.296 0 0
1 1 A Q6 42 yes 100.0 100.0 2.014 2.014 0.000 1 0 no 0.000 0 0
1 2 G Q2 41 yes 100.0 100.0 1.625 1.625 0.000 1 0 no 0.000 0 0
1 2 G Q5' 28 no 15.0 11.5 0.010 0.090 0.080 4 0 no 0.421 0 0
1 3 U Q5' 27 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.356 0 0
1 4 G Q2 19 yes 100.0 100.0 1.637 1.637 0.001 5 0 no 0.043 0 0
1 4 G Q5' 11 no 25.0 89.2 0.110 0.123 0.013 7 2 no 0.183 0 0
1 5 G Q2 33 yes 100.0 99.8 1.608 1.611 0.003 3 0 no 0.120 0 0
1 8 C Q4 40 yes 100.0 100.0 1.872 1.872 0.000 1 0 no 0.000 0 0
1 8 C Q5' 6 no 90.0 28.4 0.020 0.070 0.050 8 0 no 0.407 0 0
1 9 C Q4 32 yes 100.0 94.5 1.849 1.957 0.107 3 0 no 0.335 0 0
1 9 C Q5' 31 no 90.0 86.2 0.134 0.155 0.021 3 0 no 0.396 0 0
1 10 G Q2 39 yes 100.0 100.0 1.701 1.701 0.000 1 0 no 0.000 0 0
1 10 G Q5' 20 no 45.0 25.4 0.026 0.104 0.078 5 1 no 0.329 0 0
1 11 A Q5' 2 no 30.0 58.5 0.173 0.296 0.123 14 4 no 0.776 0 5
1 12 C Q4 26 yes 100.0 98.3 2.308 2.347 0.039 4 0 no 0.348 0 0
1 12 C Q5' 13 no 50.0 65.2 0.165 0.254 0.088 6 0 no 0.403 0 0
1 13 C Q4 8 yes 100.0 98.8 2.440 2.471 0.031 7 0 no 0.237 0 0
1 13 C Q5' 15 no 80.0 73.4 0.030 0.041 0.011 6 1 no 0.181 0 0
1 14 A Q5' 3 no 60.0 61.4 0.060 0.098 0.038 13 2 no 0.518 0 3
1 14 A Q6 38 yes 100.0 100.0 1.988 1.988 0.000 1 0 no 0.000 0 0
1 15 C Q4 30 yes 100.0 97.8 2.077 2.125 0.047 3 0 no 0.254 0 0
1 15 C Q5' 5 no 95.0 81.6 0.043 0.053 0.010 8 0 no 0.697 0 2
1 16 U Q5' 4 no 30.0 9.2 0.004 0.038 0.035 12 2 no 0.346 0 0
1 17 U Q5' 1 no 90.0 78.0 0.320 0.410 0.090 17 2 no 0.820 0 1
1 18 A Q5' 10 no 100.0 97.4 0.031 0.032 0.001 7 2 no 0.763 0 1
1 19 A Q5' 9 no 90.0 23.2 0.002 0.008 0.006 7 1 no 0.160 0 0
1 19 A Q6 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 20 A Q5' 18 no 90.0 5.8 0.001 0.015 0.014 5 0 no 0.156 0 0
1 21 A Q5' 12 no 0.0 0.0 0.000 0.029 0.029 6 0 no 0.420 0 0
1 21 A Q6 24 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.137 0 0
1 22 A Q5' 17 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.228 0 0
1 22 A Q6 37 no 40.0 83.4 0.030 0.035 0.006 1 0 no 0.334 0 0
1 23 C Q5' 7 no 60.0 19.7 0.008 0.042 0.033 8 1 no 0.387 0 0
1 24 A Q5' 23 no 95.0 0.0 0.000 0.005 0.005 4 0 no 0.113 0 0
1 24 A Q6 34 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 25 C Q5' 16 no 20.0 5.6 0.002 0.044 0.042 6 2 no 0.352 0 0
1 26 C Q4 29 yes 100.0 99.7 2.844 2.854 0.010 3 0 no 0.122 0 0
1 27 G Q2 36 yes 100.0 100.0 1.672 1.672 0.000 1 0 no 0.000 0 0
1 27 G Q5' 22 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.179 0 0
1 28 G Q2 35 yes 100.0 100.0 1.624 1.624 0.000 1 0 no 0.000 0 0
1 28 G Q5' 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
stop_
save_
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