NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375294 |
1f2g   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f2g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 6.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 4.097
_Stereo_assign_list.Total_e_high_states 138.023
_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 1 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 3 GLU QB 36 no 93.3 95.0 0.189 0.199 0.010 5 1 no 0.193 0 0
1 4 VAL QG 38 no 86.7 100.0 0.185 0.185 0.000 4 1 no 0.000 0 0
1 5 ASN QB 27 no 73.3 11.2 0.010 0.091 0.081 7 1 no 0.318 0 0
1 5 ASN QD 13 no 100.0 0.0 0.000 0.008 0.008 11 4 no 0.169 0 0
1 6 ASP QB 30 no 100.0 88.2 0.181 0.205 0.024 6 0 no 0.355 0 0
1 7 ASP QB 37 no 80.0 100.0 1.064 1.064 0.000 5 2 no 0.000 0 0
1 8 CYS QB 41 no 100.0 100.0 1.104 1.105 0.000 3 0 no 0.071 0 0
1 14 CYS QB 16 no 86.7 96.3 5.859 6.087 0.227 9 5 no 0.151 0 0
1 15 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 GLU QB 21 no 20.0 62.6 0.004 0.006 0.002 8 0 no 0.127 0 0
1 16 GLU QG 40 no 6.7 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 CYS QB 7 yes 100.0 54.7 3.116 5.694 2.578 19 5 yes 1.401 7 17
1 19 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 PRO QG 44 no 100.0 98.9 0.694 0.702 0.008 2 0 no 0.157 0 0
1 20 ASP QB 28 no 93.3 99.8 1.272 1.275 0.003 7 3 no 0.128 0 0
1 21 VAL QG 1 no 100.0 100.0 1.105 1.105 0.000 48 17 no 0.000 0 0
1 22 PHE QB 24 no 100.0 100.0 0.742 0.742 0.000 8 4 no 0.000 0 0
1 22 PHE QD 5 yes 100.0 100.0 56.233 56.240 0.008 20 7 no 0.421 0 0
1 22 PHE QE 8 yes 100.0 100.0 41.776 41.789 0.013 16 4 no 0.220 0 0
1 23 GLU QB 14 no 100.0 97.5 2.247 2.305 0.058 10 0 no 0.224 0 0
1 24 MET QB 20 no 100.0 78.1 0.272 0.348 0.076 8 0 no 0.253 0 0
1 25 ASN QB 9 no 46.7 68.8 0.555 0.806 0.252 14 0 no 0.455 0 0
1 25 ASN QD 10 no 60.0 92.3 0.230 0.249 0.019 14 3 no 0.267 0 0
1 26 GLU QB 31 no 33.3 96.5 0.037 0.038 0.001 6 2 no 0.093 0 0
1 27 GLU QG 33 no 100.0 100.0 0.301 0.301 0.000 5 0 no 0.020 0 0
1 28 GLY QA 19 no 40.0 79.8 0.019 0.024 0.005 8 0 no 0.094 0 0
1 29 ASP QB 26 no 100.0 96.3 0.066 0.069 0.003 7 1 no 0.098 0 0
1 33 VAL QG 2 no 100.0 92.7 3.635 3.920 0.286 27 9 no 0.000 0 0
1 35 ASN QB 3 no 60.0 100.0 0.044 0.044 0.000 22 9 no 0.000 0 0
1 35 ASN QD 4 no 100.0 97.6 0.155 0.158 0.004 21 9 no 0.109 0 0
1 36 PRO QD 15 no 100.0 96.6 1.800 1.862 0.063 10 3 no 0.324 0 0
1 37 ASP QB 23 no 100.0 98.0 1.530 1.561 0.031 8 1 no 0.189 0 0
1 38 SER QB 6 no 100.0 99.4 1.967 1.978 0.012 20 10 no 0.219 0 0
1 39 ASP QB 43 no 6.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 41 ASP QB 22 no 100.0 99.4 0.378 0.380 0.002 8 1 no 0.083 0 0
1 42 CYS QB 25 no 66.7 70.6 0.656 0.930 0.273 7 1 no 0.213 0 0
1 45 GLU QB 32 no 80.0 45.6 0.018 0.039 0.021 5 0 no 0.212 0 0
1 45 GLU QG 18 no 100.0 99.4 1.406 1.414 0.008 8 0 no 0.148 0 0
1 48 ASP QB 17 no 100.0 99.5 3.038 3.052 0.015 8 0 no 0.143 0 0
1 49 SER QB 46 no 93.3 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 50 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 VAL QG 11 no 100.0 100.0 1.452 1.452 0.000 12 3 no 0.000 0 0
1 57 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 57 ARG QG 29 no 53.3 83.8 0.031 0.038 0.006 6 0 no 0.301 0 0
1 58 SER QB 39 no 93.3 100.0 0.530 0.530 0.000 3 0 no 0.036 0 0
stop_
save_
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