NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380566 |
1iez   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iez
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 28.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 7.564
_Stereo_assign_list.Total_e_high_states 24.549
_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 6 LEU QD 9 no 10.0 46.5 0.048 0.104 0.056 7 5 no 0.744 0 1
1 10 GLY QA 38 yes 100.0 100.0 0.369 0.369 0.000 2 0 no 0.000 0 0
1 16 VAL QG 1 no 40.0 4.6 0.060 1.283 1.224 16 6 yes 2.553 2 3
1 20 LEU QD 24 no 70.0 30.6 0.192 0.626 0.435 3 0 yes 1.014 2 5
1 23 LEU QD 26 no 20.0 87.1 0.024 0.027 0.004 3 2 no 0.188 0 0
1 26 GLY QA 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 28 GLY QA 18 no 90.0 100.0 1.079 1.079 0.000 4 0 no 0.044 0 0
1 29 VAL QG 6 no 70.0 79.2 0.079 0.100 0.021 8 4 no 0.744 0 1
1 31 VAL QG 7 no 10.0 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 45 PHE QD 42 no 70.0 94.5 1.055 1.116 0.061 1 0 no 0.781 0 1
1 52 VAL QG 12 no 40.0 66.0 0.349 0.529 0.180 6 0 yes 1.360 3 4
1 57 LEU QD 23 no 70.0 70.3 0.718 1.022 0.304 3 0 yes 1.509 5 7
1 62 GLY QA 36 no 10.0 94.2 0.055 0.058 0.003 2 0 no 0.088 0 0
1 68 LEU QD 16 no 60.0 90.2 1.651 1.830 0.179 5 0 no 0.909 0 3
1 78 LEU QD 19 yes 90.0 99.5 0.534 0.537 0.003 4 2 no 0.160 0 0
1 80 LEU QD 25 no 20.0 58.4 0.020 0.034 0.014 3 2 no 0.342 0 0
1 84 VAL QG 39 no 40.0 90.9 0.479 0.527 0.048 2 1 no 0.687 0 1
1 97 VAL QG 20 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.104 0 0
1 104 GLY QA 35 no 70.0 39.3 0.176 0.448 0.272 2 0 no 0.863 0 3
1 105 VAL QG 22 no 80.0 67.9 0.539 0.795 0.255 3 0 yes 1.134 2 2
1 109 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 VAL QG 41 yes 90.0 92.8 0.889 0.958 0.069 1 0 no 0.829 0 1
1 125 GLY QA 33 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 131 LEU QD 3 no 90.0 71.5 0.038 0.053 0.015 14 2 no 0.678 0 1
1 136 HIS QB 32 no 70.0 58.0 0.242 0.417 0.175 2 0 yes 1.011 1 2
1 137 VAL QG 21 no 90.0 100.0 0.359 0.359 0.000 3 0 no 0.000 0 0
1 140 LEU QD 11 no 60.0 63.6 0.804 1.263 0.459 6 0 yes 1.454 1 4
1 145 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 147 VAL QG 5 yes 80.0 73.9 3.670 4.968 1.298 9 4 yes 1.984 4 5
1 148 LEU QD 17 no 30.0 63.7 0.162 0.254 0.092 5 2 no 0.746 0 1
1 163 LEU QD 10 no 20.0 100.0 0.084 0.084 0.000 7 6 no 0.000 0 0
1 165 GLY QA 30 no 60.0 25.2 0.103 0.407 0.304 2 0 yes 0.857 0 6
1 170 GLY QA 29 yes 100.0 100.0 0.511 0.511 0.000 2 0 no 0.000 0 0
1 171 VAL QG 28 no 20.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 172 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 175 LEU QD 4 no 60.0 61.0 1.065 1.745 0.681 13 2 yes 1.526 8 13
1 180 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 191 PHE QB 40 no 100.0 0.0 0.000 0.022 0.022 2 2 no 0.000 0 0
1 199 LEU QD 2 yes 80.0 55.8 0.547 0.980 0.434 15 0 yes 1.536 2 2
1 200 VAL QG 13 yes 90.0 67.0 0.138 0.206 0.068 6 3 no 0.826 0 1
1 205 LEU QD 15 no 20.0 30.2 0.033 0.110 0.077 6 6 no 0.000 0 0
1 206 VAL QG 14 no 40.0 52.7 0.903 1.713 0.809 6 4 yes 1.257 3 8
stop_
save_
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