Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539676 | 2ll7 RC | 18028 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.207
_Stereo_assign_list.Total_e_high_states 63.175
_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 12 PHE QB 27 no 100.0 100.0 0.588 0.588 0.000 5 0 no 0.024 0 0
1 18 LEU QD 10 no 70.0 11.6 1.522 13.164 11.642 10 0 yes 6.782 20 20
1 21 LYS QG 32 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.005 0 0
1 22 ASP QB 7 no 100.0 95.8 0.593 0.618 0.026 11 0 no 0.167 0 0
1 24 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLY QA 21 no 100.0 95.0 0.539 0.567 0.029 7 0 no 0.284 0 0
1 31 GLU QB 31 no 100.0 100.0 1.739 1.740 0.001 4 0 no 0.084 0 0
1 32 LEU QD 36 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 33 GLY QA 4 no 100.0 89.4 1.803 2.017 0.214 14 2 no 0.385 0 0
1 40 GLY QA 9 no 100.0 99.4 0.052 0.052 0.000 10 0 no 0.379 0 0
1 42 ASN QB 15 no 85.0 40.5 0.012 0.030 0.018 8 0 no 0.198 0 0
1 43 PRO QD 26 no 95.0 99.3 0.538 0.542 0.004 5 0 no 0.127 0 0
1 48 LEU QD 5 no 100.0 100.0 3.392 3.393 0.001 12 2 no 0.058 0 0
1 56 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASP QB 14 no 25.0 96.1 0.559 0.582 0.023 8 0 no 0.164 0 0
1 61 GLY QA 12 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.044 0 0
1 64 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 69 LEU QD 20 no 100.0 99.8 4.076 4.084 0.007 7 0 no 0.126 0 0
1 82 GLU QB 16 no 100.0 98.3 1.108 1.127 0.019 8 1 no 0.228 0 0
1 82 GLU QG 28 no 100.0 99.1 0.823 0.831 0.008 5 1 no 0.175 0 0
1 91 VAL QG 11 no 100.0 99.5 4.576 4.600 0.024 9 0 no 0.247 0 0
1 94 LYS QG 34 no 30.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 95 ASP QB 19 no 95.0 100.0 2.138 2.138 0.001 7 0 no 0.043 0 0
1 98 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 LEU QD 8 no 100.0 99.6 12.862 12.914 0.052 10 0 no 0.236 0 0
1 106 ARG QD 25 no 45.0 95.9 0.286 0.299 0.012 5 0 no 0.378 0 0
1 108 VAL QG 6 no 10.0 92.2 0.104 0.112 0.009 11 0 no 0.153 0 0
1 111 ASN QB 18 no 100.0 12.2 0.000 0.001 0.001 7 0 no 0.069 0 0
1 113 GLY QA 29 no 40.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 115 LYS QG 24 no 100.0 97.8 1.160 1.186 0.027 5 0 no 0.329 0 0
1 116 LEU QD 33 no 80.0 100.0 0.114 0.114 0.000 3 0 no 0.015 0 0
1 118 ASP QB 13 no 65.0 98.3 0.982 0.999 0.017 8 0 no 0.231 0 0
1 121 VAL QG 3 no 95.0 98.3 1.100 1.120 0.019 15 0 no 0.312 0 0
1 134 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.037 0 0
1 136 VAL QG 1 no 100.0 99.9 9.503 9.513 0.010 20 0 no 0.156 0 0
1 141 PHE QB 22 no 100.0 92.4 0.433 0.469 0.036 6 0 no 0.407 0 0
1 142 VAL QG 2 no 60.0 97.5 0.272 0.279 0.007 15 0 no 0.156 0 0
stop_
save_