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 |
|
|
634386 |
6f3k   |
27211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f3k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.807
_Stereo_assign_list.Total_e_high_states 32.719
_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 3 VAL QG 35 no 90.0 98.2 3.272 3.331 0.059 1 1 no 0.397 0 0
1 7 VAL QG 12 no 20.0 97.1 0.024 0.025 0.001 4 3 no 0.085 0 0
1 15 VAL QG 11 no 30.0 100.0 0.026 0.026 0.000 4 3 no 0.000 0 0
1 16 VAL QG 28 no 30.0 99.9 0.242 0.242 0.000 2 1 no 0.056 0 0
1 21 VAL QG 27 no 30.0 86.4 0.084 0.097 0.013 2 1 no 0.340 0 0
1 32 VAL QG 26 no 10.0 94.6 0.073 0.077 0.004 2 1 no 0.204 0 0
1 33 VAL QG 9 no 20.0 77.4 0.087 0.112 0.025 4 2 no 0.350 0 0
1 41 VAL QG 25 no 40.0 97.1 0.194 0.199 0.006 2 1 no 0.159 0 0
1 44 VAL QG 24 no 10.0 100.0 0.186 0.186 0.000 2 1 no 0.000 0 0
1 46 VAL QG 23 no 10.0 67.5 0.018 0.027 0.009 2 1 no 0.183 0 0
1 52 VAL QG 15 no 50.0 99.9 0.302 0.302 0.000 3 1 no 0.060 0 0
1 63 VAL QG 5 no 100.0 95.5 0.877 0.919 0.041 5 1 no 0.327 0 0
1 76 VAL QG 4 no 100.0 99.5 1.081 1.086 0.006 5 1 no 0.241 0 0
1 87 VAL QG 8 no 40.0 98.7 0.697 0.706 0.009 4 1 no 0.201 0 0
1 105 VAL QG 1 no 100.0 87.2 1.191 1.365 0.174 7 3 no 0.768 0 2
1 120 VAL QG 13 no 100.0 96.9 3.561 3.674 0.113 3 0 no 0.457 0 0
1 156 VAL QG 3 no 100.0 93.8 0.922 0.983 0.061 6 1 no 0.435 0 0
1 161 VAL QG 22 no 90.0 92.3 0.298 0.322 0.025 2 1 no 0.340 0 0
1 177 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 187 VAL QG 18 no 70.0 94.3 0.249 0.264 0.015 3 2 no 0.350 0 0
1 193 VAL QG 17 no 10.0 95.8 0.022 0.023 0.001 3 2 no 0.093 0 0
1 204 VAL QG 6 no 40.0 99.4 0.221 0.222 0.001 5 2 no 0.112 0 0
1 207 VAL QG 20 no 20.0 98.1 0.377 0.384 0.007 2 0 no 0.268 0 0
1 210 VAL QG 33 no 60.0 100.0 0.324 0.324 0.000 1 1 no 0.000 0 0
1 214 VAL QG 32 no 10.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 236 VAL QG 19 no 70.0 99.9 1.196 1.197 0.002 2 0 no 0.121 0 0
1 251 VAL QG 30 no 40.0 85.5 0.170 0.199 0.029 1 0 no 0.344 0 0
1 267 VAL QG 14 no 100.0 88.1 8.064 9.157 1.093 3 1 yes 1.347 5 10
1 274 VAL QG 2 no 90.0 98.6 1.894 1.921 0.028 6 1 no 0.397 0 0
1 310 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 317 VAL QG 16 no 70.0 99.0 0.381 0.385 0.004 3 2 no 0.189 0 0
1 328 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 329 VAL QG 7 no 80.0 97.8 3.325 3.398 0.073 5 4 no 0.397 0 0
1 334 VAL QG 21 no 60.0 99.5 1.054 1.060 0.006 2 1 no 0.193 0 0
1 338 VAL QG 10 no 90.0 99.8 0.505 0.506 0.001 4 3 no 0.093 0 0
stop_
save_
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