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 |
|
|
610144 |
5iem   |
30026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iem
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 20.3
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 12.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.702
_Stereo_assign_list.Total_e_high_states 117.543
_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 79 no 100.0 100.0 1.224 1.224 0.000 1 0 no 0.000 0 0
1 1 G Q5' 39 no 100.0 92.6 0.041 0.044 0.003 2 0 no 0.226 0 0
1 2 G Q2 78 no 100.0 100.0 1.128 1.128 0.000 1 0 no 0.000 0 0
1 2 G Q5' 38 yes 100.0 98.4 0.235 0.238 0.004 2 0 no 0.072 0 0
1 3 G Q2 77 no 100.0 100.0 1.088 1.088 0.000 1 0 no 0.000 0 0
1 3 G Q5' 76 yes 100.0 97.8 0.168 0.171 0.004 1 0 no 0.083 0 0
1 4 A Q5' 37 yes 100.0 96.4 0.184 0.191 0.007 2 0 no 0.095 0 0
1 4 A Q6 75 no 100.0 100.0 1.222 1.222 0.000 1 0 no 0.000 0 0
1 5 U Q5' 36 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.049 0 0
1 6 C Q4 1 no 100.0 94.4 4.927 5.220 0.293 10 0 no 0.452 0 0
1 6 C Q5' 35 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.243 0 0
1 7 U Q5' 34 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.073 0 0
1 8 G Q2 74 no 100.0 100.0 0.941 0.941 0.000 1 0 no 0.000 0 0
1 8 G Q5' 33 yes 100.0 93.1 0.110 0.119 0.008 2 0 no 0.105 0 0
1 9 U Q5' 32 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.066 0 0
1 10 C Q4 10 no 100.0 100.0 3.435 3.437 0.002 5 0 no 0.086 0 0
1 10 C Q5' 31 yes 100.0 99.7 0.140 0.140 0.000 2 0 no 0.033 0 0
1 11 A Q5' 73 no 90.0 53.6 0.036 0.066 0.031 1 0 no 0.345 0 0
1 12 C Q4 3 no 100.0 99.4 4.645 4.673 0.028 8 2 no 0.290 0 0
1 12 C Q5' 30 no 100.0 77.8 0.029 0.038 0.008 2 0 no 0.219 0 0
1 13 C Q4 12 no 100.0 100.0 3.295 3.295 0.000 5 1 no 0.000 0 0
1 13 C Q5' 72 yes 100.0 100.0 0.196 0.196 0.000 1 0 no 0.000 0 0
1 14 C Q4 19 no 100.0 100.0 3.389 3.389 0.000 3 0 no 0.000 0 0
1 15 C Q4 9 no 100.0 93.5 3.990 4.268 0.278 5 0 yes 0.524 0 5
1 16 A Q5' 29 no 90.0 4.1 0.014 0.336 0.322 2 0 yes 0.601 0 10
1 17 U Q5' 71 no 100.0 100.0 0.050 0.050 0.000 1 0 no 0.000 0 0
1 18 U Q5' 20 no 90.0 100.0 0.024 0.024 0.000 3 1 no 0.000 0 0
1 19 G Q2 70 no 100.0 100.0 1.535 1.535 0.000 1 0 no 0.000 0 0
1 20 A Q6 69 no 100.0 100.0 1.701 1.701 0.000 1 0 no 0.000 0 0
1 22 C Q4 8 no 100.0 93.3 3.818 4.095 0.276 5 0 yes 0.524 0 6
1 23 G Q2 68 no 100.0 100.0 1.136 1.136 0.000 1 0 no 0.000 0 0
1 24 C Q4 18 no 100.0 100.0 3.268 3.268 0.000 3 0 no 0.000 0 0
1 24 C Q5' 28 yes 100.0 96.1 0.101 0.105 0.004 2 0 no 0.131 0 0
1 25 C Q4 7 no 100.0 99.4 3.748 3.769 0.021 5 0 no 0.348 0 0
1 25 C Q5' 27 no 100.0 82.3 0.048 0.058 0.010 2 0 no 0.308 0 0
1 27 U Q5' 11 no 100.0 93.0 1.353 1.455 0.102 5 1 no 0.347 0 0
1 28 C Q4 4 no 100.0 96.4 7.381 7.659 0.279 8 3 no 0.517 0 4
1 28 C Q5' 14 no 100.0 93.4 4.653 4.982 0.329 4 0 no 0.571 0 8
1 29 G Q5' 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 G Q2 66 no 100.0 100.0 1.296 1.296 0.000 1 0 no 0.000 0 0
1 30 G Q5' 26 no 100.0 85.5 0.314 0.367 0.053 2 0 no 0.263 0 0
1 31 G Q2 65 no 100.0 100.0 0.999 0.999 0.000 1 0 no 0.000 0 0
1 31 G Q5' 25 no 60.0 20.2 0.039 0.191 0.153 2 0 no 0.476 0 0
1 32 C Q4 17 no 100.0 100.0 3.732 3.733 0.001 3 0 no 0.036 0 0
1 34 G Q2 64 no 100.0 100.0 1.353 1.353 0.000 1 0 no 0.000 0 0
1 35 A Q5' 63 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.115 0 0
1 35 A Q6 62 no 100.0 100.0 1.559 1.559 0.000 1 0 no 0.000 0 0
1 36 U Q5' 61 no 60.0 2.2 0.002 0.076 0.074 1 0 no 0.379 0 0
1 37 C Q4 6 no 100.0 90.9 4.140 4.557 0.416 6 0 yes 0.712 0 10
1 38 U Q5' 60 no 100.0 30.2 0.086 0.286 0.199 1 0 yes 0.648 0 5
1 39 G Q2 59 no 100.0 100.0 1.035 1.035 0.000 1 0 no 0.000 0 0
1 39 G Q5' 58 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.135 0 0
1 40 G Q2 57 no 100.0 100.0 1.179 1.179 0.000 1 0 no 0.000 0 0
1 40 G Q5' 56 yes 100.0 91.6 0.274 0.300 0.025 1 0 no 0.183 0 0
1 42 U Q5' 24 no 30.0 67.3 1.046 1.555 0.508 2 0 yes 0.610 0 14
1 43 G Q2 55 no 100.0 100.0 1.041 1.041 0.000 1 0 no 0.000 0 0
1 44 G Q2 54 no 100.0 100.0 1.130 1.130 0.000 1 0 no 0.000 0 0
1 45 C Q4 40 no 100.0 90.5 1.483 1.638 0.155 2 1 no 0.507 0 3
1 45 C Q5' 53 no 100.0 100.0 0.034 0.034 0.000 1 0 no 0.000 0 0
1 46 U Q5' 13 no 100.0 0.0 0.000 0.143 0.143 4 0 no 0.494 0 0
1 47 A Q5' 52 no 90.0 14.7 0.044 0.300 0.256 1 0 yes 0.526 0 8
1 48 G Q2 51 no 100.0 100.0 0.953 0.953 0.000 1 0 no 0.000 0 0
1 48 G Q5' 50 yes 100.0 37.2 0.169 0.453 0.285 1 0 yes 0.546 0 10
1 49 G Q5' 23 yes 100.0 94.7 0.358 0.378 0.020 2 0 no 0.132 0 0
1 50 C Q4 5 no 100.0 86.4 7.479 8.660 1.181 6 0 yes 0.812 0 26
1 50 C Q5' 22 no 100.0 100.0 0.019 0.019 0.000 2 0 no 0.163 0 0
1 51 G Q2 49 no 100.0 100.0 0.803 0.803 0.000 1 0 no 0.000 0 0
1 51 G Q5' 21 yes 100.0 96.4 0.310 0.322 0.012 2 0 no 0.092 0 0
1 52 G Q2 48 no 100.0 100.0 1.281 1.281 0.000 1 0 no 0.000 0 0
1 52 G Q5' 47 yes 100.0 100.0 0.175 0.175 0.000 1 0 no 0.008 0 0
1 53 G Q2 46 no 100.0 100.0 1.940 1.940 0.000 1 0 no 0.032 0 0
1 53 G Q5' 45 yes 100.0 98.3 0.430 0.438 0.008 1 0 no 0.091 0 0
1 54 U Q5' 44 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 55 C Q4 2 no 100.0 100.0 5.877 5.877 0.000 9 0 no 0.000 0 0
1 55 C Q5' 43 yes 100.0 100.0 0.112 0.112 0.000 1 0 no 0.000 0 0
1 56 C Q4 16 no 100.0 49.4 4.109 8.314 4.205 3 0 yes 1.722 20 20
1 56 C Q5' 42 yes 100.0 100.0 0.138 0.138 0.000 1 0 no 0.000 0 0
1 57 C Q4 15 no 100.0 100.0 3.404 3.404 0.000 3 0 no 0.000 0 0
1 57 C Q5' 41 yes 100.0 100.0 0.161 0.161 0.000 1 0 no 0.000 0 0
stop_
save_
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