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 |
|
|
448323 |
2nsv   |
7326 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nsv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 9.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 14.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.497
_Stereo_assign_list.Total_e_high_states 39.148
_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 2 PRO QB 17 no 100.0 99.3 0.094 0.095 0.001 10 2 no 0.045 0 0
1 2 PRO QD 29 no 100.0 99.9 0.797 0.798 0.001 5 0 no 0.086 0 0
1 2 PRO QG 25 no 100.0 99.9 0.937 0.938 0.001 6 0 no 0.043 0 0
1 3 GLU QB 39 yes 95.0 95.6 0.203 0.213 0.009 2 0 no 0.427 0 0
1 3 GLU QG 28 no 50.0 22.5 0.006 0.026 0.020 5 0 no 0.614 0 1
1 4 ASP QB 19 no 55.0 35.3 0.388 1.099 0.711 9 1 yes 0.622 0 21
1 5 TRP QB 2 no 100.0 99.8 3.373 3.379 0.006 17 4 no 0.160 0 0
1 6 PHE QB 7 no 100.0 99.9 2.668 2.670 0.002 15 4 no 0.056 0 0
1 8 PRO QD 16 no 100.0 100.0 1.306 1.306 0.000 10 0 no 0.042 0 0
1 8 PRO QG 22 no 100.0 99.6 0.063 0.063 0.000 8 0 no 0.055 0 0
1 9 ASP QB 21 no 60.0 72.6 0.410 0.565 0.155 8 0 no 0.557 0 1
1 11 CYS QB 4 no 100.0 100.0 1.141 1.142 0.001 15 1 no 0.050 0 0
1 13 TYR QB 13 yes 100.0 99.0 0.463 0.468 0.005 12 1 no 0.194 0 0
1 14 GLY QA 41 no 60.0 19.3 0.001 0.006 0.005 2 1 no 0.194 0 0
1 15 ASP QB 20 no 100.0 100.0 0.045 0.045 0.000 8 0 no 0.398 0 0
1 16 SER QB 8 no 85.0 97.8 0.939 0.961 0.022 14 3 no 0.367 0 0
1 23 CYS QB 24 no 100.0 99.9 2.656 2.660 0.004 8 1 no 0.109 0 0
1 26 PRO QB 38 no 100.0 99.9 0.039 0.039 0.000 2 0 no 0.022 0 0
1 26 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 GLY QA 40 no 90.0 100.0 0.065 0.065 0.000 2 1 no 0.000 0 0
1 28 GLN QG 35 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.153 0 0
1 30 CYS QB 10 no 100.0 99.9 1.420 1.420 0.001 13 3 no 0.051 0 0
1 33 CYS QB 32 no 65.0 100.0 0.578 0.578 0.000 4 0 no 0.000 0 0
1 34 CYS QB 3 no 100.0 95.2 2.299 2.415 0.116 17 7 no 0.717 0 5
1 35 SER QB 36 no 90.0 88.5 0.094 0.107 0.012 3 1 no 0.378 0 0
1 36 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 CYS QB 5 no 100.0 100.0 4.063 4.064 0.001 15 2 no 0.067 0 0
1 38 PHE QB 11 yes 95.0 93.3 0.244 0.262 0.018 13 4 no 0.401 0 0
1 39 ASP QB 18 yes 85.0 75.7 0.527 0.696 0.169 9 1 no 0.716 0 4
1 40 VAL QG 14 no 95.0 94.0 2.184 2.322 0.138 11 3 yes 1.066 1 1
1 41 VAL QG 6 no 100.0 82.9 4.242 5.117 0.875 15 3 yes 1.358 11 11
1 42 GLY QA 1 no 90.0 59.4 0.412 0.694 0.281 18 5 no 0.715 0 5
1 43 GLU QB 23 no 100.0 99.5 0.212 0.213 0.001 8 1 no 0.091 0 0
1 43 GLU QG 15 no 75.0 90.2 1.150 1.275 0.125 11 5 no 0.717 0 5
1 44 GLN QG 33 no 85.0 87.0 1.147 1.318 0.171 4 1 yes 1.106 2 2
1 47 GLN QG 12 no 90.0 84.9 0.085 0.100 0.015 12 1 no 0.563 0 2
1 48 MET QG 31 no 65.0 89.8 0.156 0.173 0.018 4 0 no 0.572 0 1
1 49 SER QB 9 no 65.0 69.5 0.901 1.297 0.395 13 0 yes 1.600 12 14
1 51 GLN QB 26 no 65.0 72.8 0.212 0.291 0.079 5 0 yes 1.303 4 6
1 51 GLN QG 34 no 25.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 52 CYS QB 30 no 50.0 47.7 0.128 0.269 0.141 5 2 no 0.971 0 2
stop_
save_
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