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 |
|
|
642311 |
6prq   |
30637 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6prq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 1.012
_Stereo_assign_list.Total_e_high_states 169.054
_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 3 LEU QD 29 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.186 0 0
1 7 VAL QG 28 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.211 0 0
1 24 LEU QD 20 no 0.0 0.0 0.000 0.013 0.013 12 8 no 0.259 0 0
1 28 LEU QD 31 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.182 0 0
1 30 LEU QD 10 no 100.0 99.9 2.299 2.302 0.002 20 7 no 0.137 0 0
1 32 LEU QD 9 no 100.0 98.8 5.380 5.445 0.065 27 11 no 0.306 0 0
1 43 VAL QG 25 no 0.0 0.0 0.000 0.010 0.010 8 6 no 0.257 0 0
1 45 VAL QG 15 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.225 0 0
1 58 VAL QG 5 no 100.0 98.3 12.771 12.992 0.221 32 11 no 0.629 0 1
1 63 VAL QG 32 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.058 0 0
1 66 VAL QG 19 no 100.0 0.0 0.000 0.142 0.142 12 6 no 0.592 0 1
1 79 LEU QD 1 no 100.0 99.8 16.495 16.524 0.029 38 19 no 0.259 0 0
1 80 LEU QD 18 no 100.0 100.0 13.065 13.066 0.001 12 5 no 0.058 0 0
1 81 LEU QD 2 no 100.0 99.9 6.449 6.454 0.004 36 11 no 0.120 0 0
1 83 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.041 0 0
1 85 LEU QD 6 no 100.0 99.9 11.232 11.245 0.012 32 12 no 0.129 0 0
1 86 LEU QD 26 no 100.0 98.4 3.138 3.190 0.052 7 3 no 0.348 0 0
1 90 VAL QG 13 no 100.0 0.0 0.000 0.063 0.063 16 8 no 0.309 0 0
1 93 LEU QD 23 no 100.0 100.0 20.207 20.214 0.008 9 3 no 0.211 0 0
1 98 LEU QD 17 no 100.0 99.8 10.249 10.269 0.020 13 5 no 0.185 0 0
1 102 LEU QD 7 no 100.0 99.9 5.757 5.760 0.003 30 13 no 0.153 0 0
1 104 VAL QG 33 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.309 0 0
1 110 VAL QG 22 no 100.0 100.0 5.694 5.695 0.001 11 1 no 0.053 0 0
1 111 VAL QG 21 no 100.0 99.2 2.595 2.617 0.022 11 1 no 0.388 0 0
1 115 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0
1 120 LEU QD 4 no 100.0 99.4 9.958 10.017 0.059 32 8 no 0.266 0 0
1 124 VAL QG 12 no 100.0 0.0 0.000 0.021 0.021 18 10 no 0.195 0 0
1 126 VAL QG 16 no 100.0 0.0 0.000 0.009 0.009 16 12 no 0.202 0 0
1 128 VAL QG 27 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.589 0 1
1 138 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 140 LEU QD 8 no 100.0 99.9 9.673 9.682 0.009 29 13 no 0.171 0 0
1 154 LEU QD 11 no 100.0 99.8 18.626 18.665 0.039 18 8 no 0.278 0 0
1 156 LEU QD 3 no 100.0 99.4 14.452 14.541 0.089 34 15 no 0.327 0 0
1 158 VAL QG 24 no 100.0 0.0 0.000 0.045 0.045 8 0 no 0.403 0 0
stop_
save_
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