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 |
|
|
644185 |
6tiq   |
34457 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tiq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 15.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.979
_Stereo_assign_list.Total_e_high_states 226.687
_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 VAL QG 23 no 95.0 98.8 3.640 3.685 0.044 11 0 no 0.411 0 0
1 10 LEU QD 2 no 70.0 66.2 3.858 5.826 1.969 27 7 yes 2.670 9 9
1 17 VAL QG 34 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.163 0 0
1 26 LEU QD 28 no 100.0 99.9 3.163 3.167 0.005 10 0 no 0.124 0 0
1 29 LEU QD 35 no 100.0 0.0 0.000 0.015 0.015 6 2 no 0.273 0 0
1 31 LEU QD 25 no 100.0 99.8 5.450 5.462 0.012 11 2 no 0.178 0 0
1 39 LEU QD 33 no 85.0 96.9 0.999 1.032 0.032 6 0 no 0.332 0 0
1 54 VAL QG 27 no 100.0 99.9 7.393 7.401 0.008 10 0 no 0.153 0 0
1 58 LEU QD 32 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 69 LEU QD 19 no 90.0 80.2 0.348 0.434 0.086 15 4 yes 1.122 1 1
1 81 LEU QD 31 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.113 0 0
1 87 VAL QG 29 no 100.0 0.0 0.000 0.006 0.006 10 8 no 0.220 0 0
1 95 LEU QD 30 no 90.0 99.7 2.743 2.750 0.008 8 4 no 0.210 0 0
1 97 LEU QD 7 no 100.0 99.8 11.186 11.205 0.019 21 8 no 0.220 0 0
1 125 LEU QD 17 no 100.0 97.2 3.462 3.562 0.100 17 7 yes 1.067 1 2
1 142 LEU QD 9 no 95.0 99.6 11.579 11.627 0.048 20 8 no 0.441 0 0
1 143 VAL QG 4 no 100.0 99.7 4.167 4.180 0.013 22 5 no 0.305 0 0
1 144 LEU QD 18 no 55.0 97.7 3.940 4.034 0.095 17 8 no 0.389 0 0
1 150 LEU QD 16 no 95.0 96.0 5.223 5.443 0.220 17 5 yes 1.969 1 1
1 164 VAL QG 26 no 95.0 0.0 0.000 0.028 0.028 10 0 no 0.246 0 0
1 171 VAL QG 24 no 100.0 100.0 10.500 10.505 0.005 11 2 no 0.116 0 0
1 180 LEU QD 21 no 100.0 97.9 16.626 16.991 0.365 14 3 yes 1.764 2 4
1 184 VAL QG 13 no 100.0 99.9 19.101 19.114 0.012 17 0 no 0.158 0 0
1 196 GLN QE 39 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.114 0 0
1 198 VAL QG 38 no 90.0 99.9 1.611 1.612 0.001 3 0 no 0.138 0 0
1 206 VAL QG 6 no 100.0 99.8 16.308 16.343 0.036 21 5 no 0.401 0 0
1 208 LEU QD 15 no 100.0 99.7 8.787 8.817 0.030 17 4 no 0.241 0 0
1 237 VAL QG 14 no 100.0 96.1 8.841 9.195 0.354 17 1 no 0.189 0 0
1 242 LEU QD 11 no 100.0 97.7 5.966 6.104 0.138 18 4 no 0.321 0 0
1 245 LEU QD 36 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.127 0 0
1 257 LEU QD 22 no 100.0 100.0 16.193 16.194 0.001 14 9 no 0.071 0 0
1 259 LEU QD 8 no 100.0 99.9 8.876 8.885 0.009 21 9 no 0.146 0 0
1 262 LEU QD 5 yes 85.0 9.6 0.124 1.299 1.175 22 8 yes 1.759 9 13
1 263 LEU QD 1 no 100.0 99.7 8.420 8.442 0.021 29 13 no 0.641 0 2
1 268 VAL QG 3 no 100.0 98.9 5.663 5.728 0.066 24 4 no 0.358 0 0
1 275 LEU QD 12 no 100.0 99.9 16.001 16.016 0.015 18 5 no 0.454 0 0
1 277 LEU QD 10 no 0.0 0.0 0.000 0.018 0.018 20 12 no 0.298 0 0
1 279 LEU QD 20 no 100.0 99.9 5.029 5.034 0.005 15 7 no 0.250 0 0
1 284 LEU QD 37 no 100.0 99.9 6.510 6.515 0.006 5 0 no 0.128 0 0
stop_
save_
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