NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653305 |
6l8v   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6l8v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 2.226
_Stereo_assign_list.Total_e_high_states 170.570
_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 12 LEU QD 28 no 20.0 91.4 0.081 0.089 0.008 3 0 no 0.139 0 0
1 16 LEU QD 24 no 93.3 99.0 1.015 1.025 0.010 5 2 no 0.203 0 0
1 23 LEU QD 16 no 93.3 96.2 2.418 2.514 0.097 8 2 no 0.302 0 0
1 29 LEU QD 22 no 100.0 98.8 4.998 5.058 0.060 6 4 no 0.243 0 0
1 36 VAL QG 1 no 100.0 92.1 1.087 1.180 0.093 26 16 no 0.266 0 0
1 44 VAL QG 6 no 100.0 98.1 16.769 17.102 0.333 16 8 no 0.402 0 0
1 45 PHE QD 32 no 73.3 46.0 0.079 0.173 0.093 2 2 no 0.402 0 0
1 45 PHE QE 31 no 93.3 99.7 6.905 6.926 0.021 2 2 no 0.261 0 0
1 48 VAL QG 8 no 46.7 95.4 2.572 2.695 0.123 15 4 no 0.382 0 0
1 63 VAL QG 14 no 100.0 99.3 5.269 5.305 0.036 8 0 no 0.205 0 0
1 64 VAL QG 10 no 100.0 99.7 8.072 8.097 0.025 13 0 no 0.373 0 0
1 66 LEU QD 20 no 100.0 99.6 4.723 4.744 0.021 6 2 no 0.206 0 0
1 73 LEU QD 2 no 100.0 99.5 13.734 13.802 0.068 24 14 no 0.207 0 0
1 74 VAL QG 13 no 100.0 99.7 10.359 10.386 0.027 8 0 no 0.287 0 0
1 75 LEU QD 26 no 93.3 99.4 5.024 5.054 0.030 4 0 no 0.408 0 0
1 78 LEU QD 18 no 100.0 99.3 1.087 1.094 0.007 6 0 no 0.116 0 0
2 12 LEU QD 27 no 6.7 7.7 0.001 0.017 0.015 3 0 no 0.271 0 0
2 16 LEU QD 23 no 86.7 99.2 1.324 1.334 0.010 5 2 no 0.227 0 0
2 23 LEU QD 15 no 100.0 98.4 5.307 5.393 0.087 8 2 no 0.404 0 0
2 29 LEU QD 21 no 100.0 98.3 4.544 4.624 0.081 6 4 no 0.269 0 0
2 36 VAL QG 3 no 93.3 97.0 1.636 1.687 0.051 18 8 no 0.293 0 0
2 44 VAL QG 5 no 100.0 97.5 16.676 17.103 0.427 16 8 no 0.460 0 0
2 45 PHE QD 30 no 80.0 53.2 0.090 0.169 0.079 2 2 no 0.460 0 0
2 45 PHE QE 29 no 80.0 99.7 6.669 6.692 0.022 2 2 no 0.336 0 0
2 48 VAL QG 7 no 40.0 93.7 2.118 2.260 0.142 15 4 no 0.336 0 0
2 63 VAL QG 12 no 100.0 99.2 7.868 7.931 0.063 8 0 no 0.559 0 2
2 64 VAL QG 9 no 100.0 99.7 11.721 11.755 0.034 13 0 no 0.211 0 0
2 66 LEU QD 19 no 100.0 99.7 4.407 4.422 0.015 6 2 no 0.162 0 0
2 73 LEU QD 4 no 100.0 99.1 7.735 7.809 0.073 16 6 no 0.512 0 2
2 74 VAL QG 11 no 100.0 99.4 8.167 8.215 0.048 8 0 no 0.247 0 0
2 75 LEU QD 25 no 100.0 99.9 4.893 4.898 0.005 4 0 no 0.156 0 0
2 78 LEU QD 17 no 93.3 97.8 0.994 1.016 0.022 6 0 no 0.261 0 0
stop_
save_
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