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 |
|
|
516379 |
1xyd   |
5895 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xyd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 0.291
_Stereo_assign_list.Total_e_high_states 87.889
_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 9 VAL QG 24 no 100.0 100.0 10.342 10.346 0.003 9 0 no 0.115 0 0
1 11 LEU QD 20 no 100.0 99.9 0.931 0.932 0.001 10 0 no 0.079 0 0
1 14 VAL QG 6 no 100.0 99.4 2.121 2.133 0.012 21 2 no 0.195 0 0
1 28 LEU QD 27 no 80.0 99.7 1.367 1.371 0.004 7 0 no 0.103 0 0
1 33 LEU QD 8 no 100.0 98.9 1.214 1.227 0.013 21 4 no 0.277 0 0
1 36 LEU QD 22 no 75.0 99.4 0.351 0.353 0.002 10 2 no 0.107 0 0
1 41 LEU QD 12 no 100.0 99.7 10.561 10.589 0.028 21 8 no 0.206 0 0
1 45 LEU QD 18 no 90.0 99.6 1.227 1.232 0.005 11 6 no 0.140 0 0
1 53 VAL QG 26 no 70.0 99.8 1.519 1.522 0.003 8 0 no 0.156 0 0
1 54 VAL QG 2 no 100.0 99.8 4.631 4.640 0.009 27 2 no 0.191 0 0
1 57 VAL QG 4 no 100.0 99.9 1.951 1.954 0.002 26 4 no 0.091 0 0
1 61 LEU QD 14 no 100.0 99.6 7.022 7.051 0.029 19 2 no 0.229 0 0
1 78 VAL QG 16 no 100.0 90.6 0.251 0.277 0.026 17 2 no 0.175 0 0
1 81 VAL QG 11 no 95.0 96.3 0.257 0.267 0.010 21 8 no 0.173 0 0
2 9 VAL QG 23 no 100.0 100.0 10.400 10.404 0.003 9 0 no 0.101 0 0
2 11 LEU QD 19 no 100.0 99.9 0.929 0.929 0.001 10 0 no 0.070 0 0
2 14 VAL QG 5 no 100.0 99.5 2.138 2.149 0.011 21 2 no 0.189 0 0
2 28 LEU QD 28 no 80.0 99.8 1.368 1.371 0.002 3 0 no 0.101 0 0
2 33 LEU QD 7 no 100.0 98.9 1.220 1.233 0.013 21 4 no 0.273 0 0
2 36 LEU QD 21 no 75.0 99.4 0.347 0.349 0.002 10 2 no 0.114 0 0
2 41 LEU QD 10 no 100.0 99.7 10.599 10.627 0.028 21 8 no 0.205 0 0
2 45 LEU QD 17 no 90.0 99.6 1.211 1.217 0.005 11 6 no 0.140 0 0
2 53 VAL QG 25 no 70.0 99.8 1.520 1.523 0.003 8 0 no 0.159 0 0
2 54 VAL QG 1 no 100.0 99.8 4.629 4.638 0.009 27 2 no 0.196 0 0
2 57 VAL QG 3 no 100.0 99.9 1.945 1.948 0.002 26 4 no 0.088 0 0
2 61 LEU QD 13 no 100.0 99.6 7.043 7.070 0.028 19 2 no 0.224 0 0
2 78 VAL QG 15 no 100.0 91.3 0.251 0.275 0.024 17 2 no 0.172 0 0
2 81 VAL QG 9 no 95.0 96.0 0.252 0.263 0.011 21 8 no 0.173 0 0
stop_
save_
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