Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
371841 | 1cxr RC | 4509 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cxr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 18.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 30.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 55.406
_Stereo_assign_list.Total_e_high_states 238.185
_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 CYS QB 4 no 30.0 1.7 0.116 6.685 6.569 13 6 yes 2.329 11 18
1 4 CYS QB 48 no 60.0 80.0 0.012 0.015 0.003 1 0 no 0.183 0 0
1 5 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 PRO QD 16 no 80.0 30.3 0.146 0.483 0.337 6 1 yes 1.258 2 3
1 5 PRO QG 30 no 100.0 93.4 1.936 2.072 0.137 4 2 yes 1.093 1 1
1 6 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ILE QG 34 no 70.0 31.3 0.158 0.504 0.346 3 0 yes 1.522 1 5
1 8 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 33 no 50.0 77.5 0.149 0.192 0.043 3 0 no 0.324 0 0
1 10 ARG QD 40 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 11 SER QB 39 yes 80.0 45.6 0.250 0.548 0.299 2 0 yes 1.021 1 5
1 12 ASN QB 3 no 80.0 44.0 0.512 1.163 0.651 13 4 no 0.593 0 4
1 12 ASN QD 21 yes 100.0 68.2 0.285 0.417 0.132 6 4 no 0.490 0 0
1 13 PHE QB 19 no 100.0 50.7 0.837 1.652 0.815 6 2 yes 1.120 1 4
1 13 PHE QD 1 no 80.0 79.1 54.317 68.679 14.362 14 7 yes 4.335 24 50
1 13 PHE QE 18 no 80.0 88.1 28.286 32.110 3.824 6 2 yes 3.417 6 10
1 14 ASN QB 9 yes 100.0 44.5 0.302 0.678 0.376 8 4 no 0.374 0 0
1 14 ASN QD 20 yes 100.0 98.6 0.255 0.258 0.004 6 4 no 0.191 0 0
1 15 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 CYS QB 35 no 30.0 100.0 0.010 0.010 0.000 3 1 no 0.000 0 0
1 17 ARG QB 15 no 80.0 54.5 0.379 0.695 0.316 6 0 no 0.816 0 6
1 17 ARG QD 28 no 10.0 5.8 0.028 0.485 0.457 4 0 yes 1.242 2 4
1 17 ARG QG 27 no 60.0 9.0 0.113 1.249 1.137 4 0 yes 1.664 3 11
1 18 LEU QB 29 no 90.0 42.8 1.001 2.339 1.339 4 1 yes 3.192 1 7
1 18 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 PRO QD 46 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.265 0 0
1 20 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 GLU QB 26 no 100.0 90.2 0.452 0.501 0.049 4 0 no 0.231 0 0
1 25 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 CYS QB 6 no 100.0 41.5 3.295 7.932 4.637 10 3 yes 1.988 7 27
1 29 TYR QB 17 no 50.0 36.5 0.134 0.366 0.232 6 2 no 0.960 0 7
1 29 TYR QD 31 no 100.0 99.5 5.805 5.836 0.031 4 3 no 0.391 0 0
1 29 TYR QE 49 no 100.0 100.0 5.668 5.668 0.000 1 1 no 0.000 0 0
1 31 GLY QA 38 no 70.0 73.8 0.054 0.073 0.019 2 0 no 0.364 0 0
1 32 CYS QB 2 no 100.0 74.6 7.722 10.353 2.632 13 1 yes 1.441 4 12
1 33 ILE QG 7 no 30.0 5.1 0.031 0.612 0.581 8 2 no 0.834 0 6
1 34 ILE QG 14 no 100.0 94.6 0.050 0.053 0.003 6 0 no 0.701 0 1
1 35 ILE QG 25 yes 90.0 84.5 0.193 0.228 0.035 4 0 no 0.418 0 0
1 36 PRO QD 43 no 100.0 100.0 0.072 0.072 0.000 1 0 no 0.441 0 0
1 37 GLY QA 37 no 70.0 89.2 0.171 0.191 0.021 2 0 no 0.429 0 0
1 40 CYS QB 12 no 100.0 88.6 1.931 2.179 0.248 7 3 no 0.768 0 3
1 41 PRO QB 24 no 100.0 73.9 0.338 0.457 0.119 5 1 no 0.765 0 1
1 41 PRO QD 10 yes 100.0 68.3 0.419 0.613 0.194 8 5 no 0.768 0 3
1 42 GLY QA 36 no 50.0 14.9 0.012 0.084 0.071 2 0 no 0.353 0 0
1 43 ASP QB 23 no 60.0 57.6 1.296 2.251 0.956 5 1 no 0.000 0 0
1 44 TYR QB 13 no 60.0 16.4 0.498 3.044 2.545 7 4 yes 1.096 1 4
1 44 TYR QD 5 yes 100.0 69.5 24.703 35.562 10.859 11 5 yes 1.943 12 23
1 44 TYR QE 11 yes 100.0 99.2 40.220 40.550 0.331 7 1 no 0.827 0 3
1 46 ASN QB 8 no 40.0 10.2 0.075 0.730 0.655 8 4 no 0.635 0 3
1 46 ASN QD 32 yes 100.0 93.2 0.539 0.578 0.040 4 4 no 0.391 0 0
stop_
save_