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 |
|
|
598956 |
2myi   |
19558 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 10
_Stereo_assign_list.Total_e_low_states 1.027
_Stereo_assign_list.Total_e_high_states 192.973
_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 6 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 8 VAL QG 5 no 100.0 99.6 8.137 8.171 0.034 18 8 no 0.260 0 0
1 15 VAL QG 1 no 100.0 98.9 6.093 6.158 0.065 21 8 no 0.264 0 0
1 19 LEU QD 13 no 100.0 100.0 2.973 2.974 0.001 11 8 no 0.076 0 0
1 20 LEU QD 3 no 100.0 99.9 1.745 1.747 0.002 19 18 no 0.056 0 0
1 23 LEU QD 12 no 100.0 97.1 1.143 1.177 0.034 11 4 no 0.329 0 0
1 43 LEU QD 4 no 100.0 98.7 5.958 6.036 0.079 18 8 no 0.290 0 0
1 50 LEU QD 6 no 100.0 98.5 5.966 6.056 0.090 18 10 no 0.260 0 0
1 55 LEU QD 20 no 100.0 99.8 2.907 2.914 0.007 9 8 no 0.138 0 0
1 62 VAL QG 26 no 100.0 92.2 1.117 1.212 0.095 6 0 no 0.467 0 0
1 68 VAL QG 8 no 100.0 99.4 7.380 7.427 0.047 14 6 no 0.329 0 0
1 70 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 LEU QD 16 no 60.0 99.0 2.954 2.984 0.030 9 2 no 0.256 0 0
1 79 VAL QG 18 no 100.0 99.9 11.760 11.770 0.011 9 4 no 0.196 0 0
1 83 LEU QD 35 no 90.0 100.0 4.907 4.907 0.000 4 4 no 0.016 0 0
1 95 LEU QD 2 no 100.0 99.5 14.635 14.704 0.070 21 10 no 0.273 0 0
1 102 VAL QG 10 no 100.0 99.9 3.321 3.323 0.002 12 4 no 0.077 0 0
1 107 LEU QD 24 no 100.0 100.0 6.674 6.675 0.000 7 6 no 0.019 0 0
1 108 LEU QD 30 no 100.0 100.0 4.820 4.821 0.002 6 4 no 0.080 0 0
1 119 LEU QD 29 no 70.0 99.1 0.662 0.668 0.006 6 4 no 0.211 0 0
1 125 LEU QD 34 no 80.0 99.6 0.498 0.500 0.002 5 4 no 0.089 0 0
1 133 LEU QD 25 no 90.0 99.9 2.413 2.414 0.001 6 0 no 0.059 0 0
1 149 LEU QD 21 no 100.0 99.9 6.719 6.728 0.008 8 4 no 0.209 0 0
1 151 VAL QG 32 no 100.0 99.9 7.359 7.364 0.005 5 0 no 0.153 0 0
1 156 LEU QD 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 171 LEU QD 17 no 100.0 98.6 5.271 5.347 0.076 9 4 no 0.411 0 0
1 182 VAL QG 22 no 60.0 86.8 1.568 1.807 0.239 7 2 no 0.488 0 0
1 188 VAL QG 19 no 90.0 99.7 1.923 1.929 0.006 9 6 no 0.109 0 0
1 191 LEU QD 28 no 20.0 63.6 0.035 0.055 0.020 6 4 no 0.211 0 0
1 194 VAL QG 15 no 100.0 99.7 5.579 5.597 0.018 9 2 no 0.110 0 0
1 213 LEU QD 40 no 30.0 100.0 0.231 0.231 0.000 2 2 no 0.013 0 0
1 215 LEU QD 33 no 100.0 99.9 14.311 14.320 0.009 5 2 no 0.133 0 0
1 223 LEU QD 11 no 100.0 100.0 18.026 18.032 0.006 11 4 no 0.150 0 0
1 224 LEU QD 7 no 100.0 99.7 9.762 9.789 0.027 17 10 no 0.284 0 0
1 228 LEU QD 14 no 100.0 99.7 8.063 8.085 0.022 10 4 no 0.284 0 0
1 232 VAL QG 9 no 100.0 100.0 5.453 5.456 0.003 14 10 no 0.073 0 0
1 237 LEU QD 38 no 90.0 100.0 1.624 1.624 0.000 3 2 no 0.016 0 0
1 249 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 251 VAL QG 23 no 100.0 99.9 7.848 7.855 0.007 7 6 no 0.138 0 0
1 257 LEU QD 27 no 80.0 99.9 2.112 2.114 0.002 6 4 no 0.078 0 0
stop_
save_
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