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 |
|
|
573407 |
2rt8   |
11528 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rt8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 2.287
_Stereo_assign_list.Total_e_high_states 167.870
_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 DC Q2' 10 no 100.0 99.9 4.804 4.807 0.004 15 5 no 0.099 0 0
1 1 DC Q4 37 no 100.0 99.9 4.579 4.583 0.004 7 1 no 0.085 0 0
1 1 DC Q5' 27 no 100.0 99.4 1.927 1.939 0.012 10 3 no 0.157 0 0
1 2 DG Q2' 9 no 100.0 100.0 4.778 4.778 0.000 15 4 no 0.048 0 0
1 2 DG Q2 45 no 23.5 29.4 0.001 0.005 0.003 5 4 no 0.129 0 0
1 2 DG Q5' 29 no 100.0 99.2 0.884 0.891 0.007 9 3 no 0.191 0 0
1 3 DC Q2' 5 no 100.0 99.4 10.161 10.221 0.060 16 4 no 0.285 0 0
1 3 DC Q4 14 no 100.0 100.0 2.358 2.359 0.000 12 2 no 0.042 0 0
1 3 DC Q5' 39 no 88.2 98.8 0.265 0.268 0.003 6 1 no 0.135 0 0
1 4 DG Q2' 4 no 100.0 98.8 7.339 7.427 0.087 16 4 no 0.391 0 0
1 4 DG Q5' 31 no 100.0 91.6 0.168 0.183 0.015 8 1 no 0.156 0 0
1 5 DT Q2' 2 no 100.0 96.2 4.346 4.516 0.170 17 5 no 0.456 0 0
1 5 DT Q5' 17 no 100.0 99.3 2.095 2.110 0.015 12 4 no 0.165 0 0
1 6 DT Q2' 26 no 94.1 37.1 0.452 1.219 0.767 10 2 yes 0.992 0 17
1 6 DT Q5' 42 no 82.4 99.8 0.224 0.225 0.000 5 0 no 0.063 0 0
1 7 DG Q2' 22 no 100.0 97.9 2.371 2.421 0.050 11 2 no 0.517 0 1
1 7 DG Q2 51 no 76.5 100.0 0.072 0.072 0.000 1 0 no 0.000 0 0
1 7 DG Q5' 16 no 100.0 99.2 4.447 4.484 0.036 12 4 no 0.246 0 0
1 8 DT Q2' 7 no 100.0 100.0 7.540 7.540 0.000 15 2 no 0.025 0 0
1 8 DT Q5' 49 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 DC Q2' 13 no 100.0 99.7 7.333 7.357 0.024 13 2 no 0.218 0 0
1 9 DC Q4 24 no 100.0 97.2 2.779 2.860 0.081 10 0 no 0.405 0 0
1 9 DC Q5' 30 no 94.1 99.6 2.054 2.063 0.009 8 1 no 0.353 0 0
1 10 DC Q2' 36 no 100.0 99.8 3.013 3.018 0.005 7 1 no 0.195 0 0
1 10 DC Q4 50 no 100.0 100.0 2.312 2.312 0.000 1 0 no 0.020 0 0
1 10 DC Q5' 47 no 76.5 97.1 0.985 1.014 0.029 4 1 no 0.385 0 0
2 1 DG Q2' 18 no 100.0 99.9 3.459 3.463 0.004 12 5 no 0.222 0 0
2 1 DG Q2 54 no 100.0 100.0 0.004 0.004 0.000 1 1 no 0.202 0 0
2 1 DG Q5' 15 no 100.0 100.0 0.640 0.641 0.000 12 4 no 0.017 0 0
2 2 DG Q2' 21 no 100.0 100.0 3.320 3.322 0.002 11 2 no 0.078 0 0
2 2 DG Q2 40 no 100.0 98.8 0.322 0.326 0.004 6 4 no 0.202 0 0
2 2 DG Q5' 33 no 88.2 99.5 1.164 1.169 0.006 8 3 no 0.222 0 0
2 3 DA Q2' 3 no 100.0 99.2 8.907 8.978 0.072 16 3 no 0.358 0 0
2 3 DA Q5' 28 no 100.0 99.8 0.725 0.726 0.001 9 2 no 0.081 0 0
2 3 DA Q6 41 no 100.0 100.0 2.338 2.338 0.000 6 5 no 0.030 0 0
2 4 DC Q2' 8 no 100.0 99.1 9.047 9.130 0.083 15 3 no 0.358 0 0
2 4 DC Q4 20 no 100.0 90.2 2.913 3.229 0.316 11 2 yes 0.698 0 13
2 4 DC Q5' 44 no 94.1 91.3 0.091 0.100 0.009 5 1 no 0.299 0 0
2 5 DT Q2' 19 no 100.0 99.3 4.652 4.684 0.032 11 2 no 0.242 0 0
2 5 DT Q5' 35 no 100.0 94.4 2.176 2.306 0.130 7 1 no 0.480 0 0
2 6 DT Q2' 11 no 100.0 99.6 5.581 5.604 0.024 14 3 no 0.216 0 0
2 6 DT Q5' 32 no 82.4 96.7 0.229 0.237 0.008 8 2 no 0.148 0 0
2 7 DC Q2' 6 no 100.0 99.6 12.011 12.063 0.053 16 7 no 0.216 0 0
2 7 DC Q4 34 no 100.0 98.0 4.571 4.665 0.094 7 0 no 0.870 0 1
2 7 DC Q5' 48 no 100.0 100.0 1.584 1.584 0.000 3 1 no 0.036 0 0
2 8 DG Q2' 12 no 100.0 99.9 7.075 7.080 0.005 14 4 no 0.151 0 0
2 8 DG Q2 53 no 100.0 99.1 0.232 0.234 0.002 1 1 no 0.106 0 0
2 8 DG Q5' 23 no 100.0 98.3 0.995 1.012 0.017 11 5 no 0.162 0 0
2 9 DC Q2' 1 no 100.0 99.8 8.951 8.965 0.015 17 4 no 0.228 0 0
2 9 DC Q4 25 no 100.0 99.8 4.280 4.289 0.008 10 1 no 0.204 0 0
2 9 DC Q5' 43 no 76.5 97.6 0.163 0.167 0.004 5 1 no 0.259 0 0
2 10 DG Q2' 38 no 100.0 100.0 2.722 2.722 0.000 6 1 no 0.012 0 0
2 10 DG Q2 52 no 11.8 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
2 10 DG Q5' 46 no 88.2 89.7 0.143 0.159 0.016 4 0 no 0.344 0 0
stop_
save_
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