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 |
|
|
643462 |
6t51   |
27173 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6t51
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 18.4
_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 3.837
_Stereo_assign_list.Total_e_high_states 30.010
_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 DA Q2' 9 yes 100.0 79.6 0.152 0.191 0.039 10 0 no 0.351 0 0
1 2 DG Q2' 7 no 100.0 95.9 1.214 1.266 0.052 11 0 no 0.298 0 0
1 3 DG Q2' 19 yes 100.0 80.0 0.122 0.152 0.031 8 1 no 0.256 0 0
1 3 DG Q5' 35 no 100.0 96.9 1.180 1.218 0.038 4 1 no 0.253 0 0
1 4 DG Q5' 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DC Q2' 20 no 50.0 11.9 0.013 0.106 0.094 8 2 no 0.391 0 0
1 5 DC Q5' 28 no 100.0 75.6 0.462 0.611 0.149 5 1 no 0.453 0 0
1 6 DG Q2' 8 no 90.0 38.5 0.047 0.122 0.075 11 2 no 0.364 0 0
1 6 DG Q5' 12 no 100.0 69.0 0.779 1.129 0.350 10 3 no 0.556 0 3
1 7 DG Q2' 2 no 70.0 9.9 0.031 0.318 0.287 14 1 no 0.642 0 3
1 7 DG Q5' 36 no 80.0 37.1 0.055 0.150 0.094 3 1 no 0.392 0 0
1 8 DT Q2' 15 no 90.0 60.5 0.061 0.100 0.040 9 3 no 0.414 0 0
1 8 DT Q5' 24 yes 100.0 72.4 0.266 0.368 0.102 7 3 no 0.414 0 0
1 9 DG Q2' 21 yes 100.0 93.5 0.211 0.226 0.015 7 0 no 0.295 0 0
1 9 DG Q5' 32 no 90.0 23.1 0.028 0.121 0.093 4 0 no 0.476 0 0
1 10 DT Q2' 16 no 100.0 44.2 0.054 0.122 0.068 8 0 no 0.399 0 0
1 10 DT Q5' 25 no 100.0 78.5 0.092 0.118 0.025 6 0 no 0.189 0 0
1 11 DG Q2' 23 no 100.0 65.9 0.083 0.125 0.043 7 1 no 0.436 0 0
1 12 DG Q2' 10 no 60.0 3.6 0.008 0.220 0.212 10 1 no 0.613 0 1
1 12 DG Q5' 27 no 100.0 91.4 2.130 2.330 0.200 6 2 no 0.544 0 3
1 13 DG Q2' 26 yes 100.0 90.3 0.897 0.993 0.096 6 2 no 0.428 0 0
1 13 DG Q5' 4 no 100.0 86.2 1.290 1.496 0.206 12 2 no 0.241 0 0
1 14 DA Q2' 18 no 100.0 87.4 0.018 0.021 0.003 8 1 no 0.254 0 0
1 14 DA Q5' 17 no 100.0 82.0 0.169 0.206 0.037 8 1 no 0.275 0 0
1 15 DA Q2' 11 no 100.0 95.6 1.028 1.075 0.047 10 2 no 0.394 0 0
1 15 DA Q5' 37 no 90.0 95.3 0.076 0.080 0.004 2 0 no 0.148 0 0
1 16 DT Q2' 1 no 90.0 49.8 0.271 0.545 0.273 21 9 no 0.614 0 3
1 16 DT Q5' 30 no 100.0 83.2 0.430 0.518 0.087 5 2 no 0.328 0 0
1 17 DA Q2' 5 no 100.0 96.0 7.115 7.414 0.298 12 5 no 0.614 0 3
1 17 DA Q5' 6 no 100.0 90.4 1.254 1.387 0.133 12 6 no 0.489 0 0
1 18 DG Q2' 13 no 70.0 2.5 0.003 0.099 0.097 9 0 no 0.396 0 0
1 19 DG Q2' 34 no 50.0 20.5 0.029 0.143 0.114 4 1 no 0.469 0 0
1 19 DG Q5' 33 no 100.0 88.3 0.198 0.224 0.026 4 1 no 0.280 0 0
1 20 DG Q2' 3 yes 100.0 78.3 0.770 0.982 0.213 13 0 no 0.820 0 1
1 20 DG Q5' 31 yes 90.0 84.7 0.131 0.154 0.024 4 0 no 0.390 0 0
1 21 DA Q2' 14 no 100.0 66.3 0.120 0.181 0.061 9 1 no 0.251 0 0
1 22 DA Q2' 22 no 100.0 86.2 0.316 0.367 0.051 7 1 no 0.292 0 0
1 22 DA Q5' 29 no 100.0 98.8 5.070 5.133 0.063 5 2 no 0.292 0 0
stop_
save_
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