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 |
|
|
652512 |
6xrg   |
30772 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xrg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.153
_Stereo_assign_list.Total_e_high_states 263.925
_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 20 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 VAL QG 21 no 100.0 100.0 23.070 23.070 0.000 13 5 no 0.000 0 0
1 38 LEU QD 28 no 65.0 100.0 0.196 0.196 0.000 9 7 no 0.000 0 0
1 40 VAL QG 5 no 100.0 100.0 13.675 13.675 0.001 34 12 no 0.052 0 0
1 42 VAL QG 22 no 100.0 100.0 2.410 2.410 0.000 12 3 no 0.065 0 0
1 70 LEU QD 19 no 100.0 96.4 0.351 0.364 0.013 15 4 no 0.227 0 0
1 74 LEU QD 27 no 100.0 100.0 5.536 5.536 0.000 9 3 no 0.000 0 0
1 89 PHE QE 35 no 100.0 100.0 0.786 0.786 0.000 3 2 no 0.000 0 0
1 95 LEU QD 1 no 100.0 100.0 9.375 9.379 0.004 42 14 no 0.107 0 0
1 96 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 99 LEU QD 3 no 100.0 100.0 20.348 20.350 0.002 36 15 no 0.073 0 0
1 107 VAL QG 12 no 100.0 100.0 7.545 7.546 0.001 26 13 no 0.090 0 0
1 110 VAL QG 31 no 100.0 100.0 7.583 7.583 0.000 5 2 no 0.000 0 0
1 111 VAL QG 17 no 100.0 100.0 12.018 12.018 0.000 16 10 no 0.000 0 0
1 112 LEU QD 6 no 100.0 100.0 23.466 23.466 0.000 34 15 no 0.055 0 0
1 113 LEU QD 18 no 100.0 100.0 16.531 16.531 0.000 15 4 no 0.000 0 0
1 126 LEU QD 14 no 25.0 100.0 0.215 0.215 0.000 19 5 no 0.027 0 0
1 131 PHE QE 37 no 25.0 100.0 0.010 0.010 0.000 2 2 no 0.000 0 0
1 136 LEU QD 13 no 100.0 99.9 0.667 0.668 0.001 19 4 no 0.080 0 0
1 143 VAL QG 4 no 100.0 99.8 10.203 10.223 0.020 35 19 no 0.197 0 0
1 148 LEU QD 36 no 100.0 100.0 0.762 0.762 0.000 2 2 no 0.000 0 0
1 149 VAL QG 8 no 100.0 99.9 16.435 16.453 0.018 32 12 no 0.197 0 0
1 151 VAL QG 20 no 100.0 100.0 2.939 2.939 0.000 14 5 no 0.000 0 0
1 183 LEU QD 30 no 100.0 99.9 1.254 1.256 0.002 5 2 no 0.164 0 0
1 194 VAL QG 25 no 100.0 98.4 2.271 2.309 0.038 11 2 no 0.115 0 0
1 199 VAL QG 24 no 100.0 98.6 2.904 2.945 0.041 11 0 no 0.606 0 1
1 200 LEU QD 10 no 100.0 100.0 8.145 8.146 0.001 26 6 no 0.095 0 0
1 201 LEU QD 2 no 100.0 100.0 14.977 14.978 0.000 38 12 no 0.050 0 0
1 217 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 220 VAL QG 9 no 100.0 100.0 10.013 10.013 0.000 30 13 no 0.081 0 0
1 223 LEU QD 16 no 100.0 100.0 2.270 2.271 0.000 16 8 no 0.035 0 0
1 224 LEU QD 15 no 100.0 100.0 8.224 8.224 0.000 18 9 no 0.000 0 0
1 240 VAL QG 7 no 100.0 100.0 11.788 11.789 0.001 32 11 no 0.078 0 0
1 243 LEU QD 11 no 100.0 100.0 11.310 11.312 0.002 26 10 no 0.074 0 0
1 258 PHE QE 34 yes 95.0 98.3 0.401 0.408 0.007 3 1 no 0.361 0 0
1 265 PHE QE 23 no 100.0 100.0 15.916 15.916 0.000 12 7 no 0.000 0 0
1 269 PHE QE 38 no 100.0 100.0 0.179 0.179 0.000 1 1 no 0.000 0 0
1 278 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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