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 |
|
|
567073 |
2m8c   |
19242 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8c
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 30
_Stereo_assign_list.Total_e_low_states 1.859
_Stereo_assign_list.Total_e_high_states 72.698
_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 29 LEU QD 16 no 100.0 98.9 1.478 1.495 0.017 17 2 no 0.161 0 0
1 30 VAL QG 20 no 100.0 97.8 3.005 3.072 0.067 16 3 no 0.269 0 0
1 36 LEU QD 22 no 100.0 72.1 1.418 1.968 0.550 16 4 no 0.473 0 0
1 40 LEU QD 3 no 100.0 99.1 2.995 3.022 0.027 27 4 no 0.197 0 0
1 51 VAL QG 27 no 100.0 100.0 0.633 0.633 0.000 8 0 no 0.000 0 0
1 55 LEU QD 9 no 100.0 100.0 0.569 0.569 0.000 23 9 no 0.000 0 0
1 58 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 23 5 no 0.000 0 0
1 62 LEU QD 4 no 100.0 94.8 2.095 2.209 0.114 27 7 no 0.271 0 0
1 74 LEU QD 13 no 100.0 99.2 9.509 9.586 0.077 21 11 no 0.312 0 0
1 98 VAL QG 1 no 100.0 84.1 1.769 2.104 0.335 32 15 no 0.402 0 0
1 99 VAL QG 7 no 100.0 55.1 0.147 0.267 0.120 24 8 no 0.322 0 0
1 109 VAL QG 19 no 100.0 100.0 4.339 4.339 0.000 16 0 no 0.000 0 0
1 112 LEU QD 21 no 100.0 98.3 1.546 1.573 0.027 16 4 no 0.182 0 0
1 117 VAL QG 2 no 100.0 99.1 3.087 3.114 0.028 29 9 no 0.187 0 0
1 119 VAL QG 10 no 100.0 97.8 0.467 0.477 0.010 22 4 no 0.120 0 0
1 120 LEU QD 14 no 100.0 99.1 1.354 1.366 0.012 19 3 no 0.115 0 0
1 141 VAL QG 24 no 100.0 98.7 2.130 2.158 0.028 13 2 no 0.196 0 0
1 153 LEU QD 26 no 100.0 99.4 0.078 0.079 0.001 9 3 no 0.287 0 0
1 166 VAL QG 11 no 20.0 100.0 0.005 0.005 0.000 21 6 no 0.000 0 0
1 173 LEU QD 18 no 100.0 98.9 14.077 14.227 0.150 17 6 no 0.398 0 0
1 177 VAL QG 17 no 100.0 96.4 1.281 1.329 0.048 17 4 no 0.278 0 0
1 188 VAL QG 28 no 100.0 98.5 2.845 2.888 0.043 8 3 no 0.214 0 0
1 193 LEU QD 23 no 100.0 100.0 1.980 1.980 0.000 15 3 no 0.000 0 0
1 196 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 202 LEU QD 5 no 100.0 99.6 4.898 4.919 0.020 26 4 no 0.185 0 0
1 209 LEU QD 6 no 100.0 98.4 0.171 0.174 0.003 25 4 no 0.081 0 0
1 229 LEU QD 25 no 100.0 94.7 1.455 1.536 0.082 12 2 no 0.330 0 0
1 238 VAL QG 12 no 100.0 98.7 7.505 7.607 0.102 21 9 no 0.330 0 0
stop_
save_
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