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 |
|
|
652547 |
6xr6   |
30770 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xr6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 20
_Stereo_assign_list.Total_e_low_states 0.355
_Stereo_assign_list.Total_e_high_states 297.838
_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 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 VAL QG 45 no 100.0 100.0 6.753 6.753 0.000 4 0 no 0.000 0 0
1 32 VAL QG 29 no 100.0 99.6 5.198 5.218 0.020 12 7 no 0.210 0 0
1 38 LEU QD 15 no 100.0 97.5 2.880 2.953 0.073 23 12 no 0.259 0 0
1 40 VAL QG 7 no 100.0 100.0 10.327 10.327 0.000 29 12 no 0.000 0 0
1 42 VAL QG 20 no 100.0 100.0 4.629 4.629 0.000 17 3 no 0.000 0 0
1 45 LEU QD 25 no 100.0 100.0 4.585 4.585 0.000 12 3 no 0.017 0 0
1 52 VAL QG 24 no 100.0 100.0 4.616 4.616 0.000 13 8 no 0.026 0 0
1 56 LEU QD 21 no 100.0 100.0 7.481 7.482 0.000 17 6 no 0.026 0 0
1 61 VAL QG 27 no 100.0 99.4 4.885 4.913 0.028 12 4 no 0.312 0 0
1 70 LEU QD 17 no 100.0 99.9 1.714 1.716 0.002 21 8 no 0.101 0 0
1 71 VAL QG 23 no 100.0 90.5 0.313 0.346 0.033 16 5 no 0.205 0 0
1 73 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 74 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 76 VAL QG 31 no 100.0 99.9 0.593 0.593 0.001 11 3 no 0.072 0 0
1 83 PHE QE 46 no 100.0 100.0 8.032 8.032 0.000 4 4 no 0.000 0 0
1 89 PHE QE 49 no 100.0 100.0 5.696 5.696 0.000 2 2 no 0.000 0 0
1 95 LEU QD 1 no 100.0 100.0 15.544 15.544 0.000 44 15 no 0.059 0 0
1 96 LEU QD 32 no 100.0 100.0 8.075 8.075 0.000 11 4 no 0.000 0 0
1 99 LEU QD 4 no 100.0 100.0 15.172 15.172 0.000 32 14 no 0.010 0 0
1 107 VAL QG 22 no 100.0 100.0 10.666 10.666 0.000 17 7 no 0.052 0 0
1 110 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 19 no 100.0 99.5 3.278 3.293 0.015 18 9 no 0.239 0 0
1 112 LEU QD 10 no 100.0 100.0 20.815 20.815 0.000 28 12 no 0.052 0 0
1 113 LEU QD 13 no 100.0 100.0 11.976 11.976 0.000 23 7 no 0.000 0 0
1 126 LEU QD 14 no 100.0 97.3 0.891 0.916 0.025 23 8 no 0.293 0 0
1 131 PHE QE 42 no 85.0 99.0 2.894 2.922 0.028 5 4 no 0.312 0 0
1 136 LEU QD 16 no 100.0 100.0 1.091 1.091 0.000 22 4 no 0.000 0 0
1 142 LEU QD 18 no 100.0 98.1 4.166 4.246 0.080 18 6 no 0.426 0 0
1 143 VAL QG 6 no 100.0 100.0 8.794 8.797 0.002 31 13 no 0.083 0 0
1 148 LEU QD 41 no 100.0 99.3 5.848 5.889 0.041 5 2 no 0.426 0 0
1 149 VAL QG 3 no 100.0 100.0 7.622 7.625 0.003 32 8 no 0.083 0 0
1 151 VAL QG 9 no 100.0 100.0 3.141 3.141 0.000 28 12 no 0.000 0 0
1 154 PHE QE 35 no 100.0 100.0 18.967 18.967 0.000 10 7 no 0.014 0 0
1 159 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 183 LEU QD 36 no 100.0 100.0 4.956 4.956 0.000 9 4 no 0.000 0 0
1 194 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 199 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 200 LEU QD 12 no 100.0 100.0 15.861 15.862 0.002 25 6 no 0.078 0 0
1 201 LEU QD 2 no 100.0 100.0 11.417 11.417 0.000 37 11 no 0.021 0 0
1 217 LEU QD 26 no 100.0 100.0 0.932 0.932 0.000 12 4 no 0.000 0 0
1 220 VAL QG 5 no 100.0 100.0 5.823 5.823 0.000 31 13 no 0.000 0 0
1 223 LEU QD 30 no 100.0 99.9 1.256 1.257 0.001 11 3 no 0.074 0 0
1 224 LEU QD 34 no 100.0 100.0 4.561 4.561 0.000 10 6 no 0.000 0 0
1 240 VAL QG 8 no 100.0 100.0 4.256 4.256 0.000 28 11 no 0.054 0 0
1 243 LEU QD 11 no 100.0 100.0 17.703 17.703 0.000 26 10 no 0.000 0 0
1 265 PHE QE 38 no 100.0 100.0 22.694 22.694 0.000 8 7 no 0.003 0 0
1 278 VAL QG 37 no 100.0 100.0 1.383 1.383 0.000 8 0 no 0.000 0 0
1 282 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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