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 |
|
|
652541 |
6xr7   |
30771 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xr7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 0.034
_Stereo_assign_list.Total_e_high_states 249.701
_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 35 no 100.0 100.0 2.578 2.578 0.000 8 2 no 0.003 0 0
1 28 VAL QG 43 no 100.0 100.0 5.860 5.860 0.000 3 0 no 0.000 0 0
1 32 VAL QG 27 no 100.0 100.0 4.763 4.763 0.000 13 6 no 0.048 0 0
1 38 LEU QD 17 no 100.0 99.7 2.428 2.434 0.006 20 11 no 0.142 0 0
1 40 VAL QG 9 no 100.0 100.0 6.698 6.699 0.001 27 10 no 0.087 0 0
1 42 VAL QG 19 no 100.0 100.0 2.675 2.675 0.000 17 3 no 0.039 0 0
1 45 LEU QD 26 no 100.0 100.0 3.918 3.919 0.001 13 3 no 0.113 0 0
1 52 VAL QG 30 no 100.0 100.0 3.511 3.512 0.001 12 8 no 0.113 0 0
1 56 LEU QD 22 no 100.0 100.0 4.650 4.650 0.000 17 6 no 0.023 0 0
1 61 VAL QG 31 no 100.0 99.9 2.882 2.884 0.002 11 2 no 0.189 0 0
1 70 LEU QD 20 no 70.0 99.7 1.105 1.108 0.003 17 5 no 0.125 0 0
1 71 VAL QG 23 no 100.0 99.9 1.330 1.332 0.002 16 4 no 0.139 0 0
1 73 LEU QD 28 no 45.0 99.6 0.057 0.058 0.000 12 3 no 0.068 0 0
1 74 LEU QD 21 no 100.0 100.0 7.440 7.440 0.000 17 6 no 0.000 0 0
1 76 VAL QG 25 no 100.0 100.0 2.250 2.250 0.000 14 4 no 0.068 0 0
1 83 PHE QE 42 no 100.0 100.0 12.817 12.817 0.000 4 4 no 0.000 0 0
1 89 PHE QE 47 no 95.0 100.0 4.966 4.966 0.000 2 2 no 0.003 0 0
1 95 LEU QD 1 no 100.0 100.0 14.355 14.355 0.000 42 14 no 0.000 0 0
1 96 LEU QD 37 no 100.0 100.0 8.004 8.004 0.000 7 1 no 0.000 0 0
1 99 LEU QD 3 no 100.0 100.0 16.506 16.506 0.000 31 13 no 0.006 0 0
1 107 VAL QG 24 no 100.0 100.0 11.601 11.601 0.000 16 7 no 0.000 0 0
1 110 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 16 no 100.0 100.0 4.893 4.893 0.000 20 9 no 0.000 0 0
1 112 LEU QD 7 no 100.0 100.0 13.670 13.670 0.000 29 12 no 0.000 0 0
1 113 LEU QD 14 no 100.0 100.0 13.316 13.316 0.001 22 7 no 0.076 0 0
1 126 LEU QD 15 no 100.0 100.0 1.002 1.002 0.000 20 5 no 0.010 0 0
1 131 PHE QE 46 no 100.0 100.0 9.737 9.737 0.000 2 2 no 0.000 0 0
1 136 LEU QD 13 no 100.0 100.0 1.306 1.307 0.000 23 6 no 0.066 0 0
1 142 LEU QD 18 no 100.0 99.9 1.947 1.950 0.003 18 6 no 0.139 0 0
1 143 VAL QG 6 no 100.0 100.0 9.874 9.877 0.003 30 13 no 0.094 0 0
1 148 LEU QD 39 no 100.0 100.0 4.228 4.229 0.001 5 2 no 0.124 0 0
1 149 VAL QG 4 no 100.0 99.9 2.774 2.777 0.003 30 8 no 0.094 0 0
1 151 VAL QG 11 no 100.0 100.0 0.713 0.713 0.000 25 8 no 0.007 0 0
1 183 LEU QD 38 no 75.0 100.0 1.479 1.479 0.000 7 3 no 0.000 0 0
1 194 VAL QG 41 no 70.0 99.6 0.153 0.154 0.001 4 0 no 0.113 0 0
1 199 VAL QG 40 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 8.298 8.300 0.001 24 5 no 0.083 0 0
1 201 LEU QD 2 no 100.0 100.0 14.439 14.439 0.000 37 11 no 0.054 0 0
1 217 LEU QD 29 no 100.0 100.0 0.833 0.833 0.000 12 4 no 0.032 0 0
1 220 VAL QG 5 no 100.0 100.0 1.665 1.665 0.000 30 12 no 0.032 0 0
1 223 LEU QD 32 no 100.0 99.7 1.185 1.188 0.003 11 3 no 0.155 0 0
1 224 LEU QD 33 no 75.0 100.0 1.149 1.149 0.000 10 6 no 0.000 0 0
1 240 VAL QG 8 no 100.0 100.0 3.868 3.869 0.001 28 12 no 0.083 0 0
1 243 LEU QD 10 no 100.0 100.0 14.717 14.717 0.000 27 11 no 0.000 0 0
1 265 PHE QE 36 no 100.0 100.0 17.459 17.459 0.000 8 7 no 0.000 0 0
1 278 VAL QG 34 no 90.0 100.0 0.570 0.570 0.000 8 0 no 0.000 0 0
1 282 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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