Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
495474 | 2l6n RC | 17318 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 37.8
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 46.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 93.437
_Stereo_assign_list.Total_e_high_states 267.422
_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 11 VAL QG 1 yes 100.0 95.1 23.913 25.155 1.242 43 9 yes 1.673 10 22
1 13 GLY QA 27 no 85.0 22.7 0.289 1.275 0.986 11 4 yes 1.309 2 27
1 16 LEU QD 16 no 45.0 13.0 1.833 14.122 12.288 20 3 yes 2.603 63 100
1 22 GLN QE 34 yes 100.0 88.2 0.716 0.811 0.095 8 4 no 0.885 0 3
1 23 LEU QD 30 no 85.0 99.9 1.205 1.206 0.001 10 2 no 0.087 0 0
1 29 ASN QD 33 no 45.0 85.5 0.088 0.102 0.015 9 5 no 0.509 0 1
1 30 GLY QA 44 yes 100.0 99.3 0.292 0.294 0.002 2 0 no 0.072 0 0
1 31 GLN QE 37 no 40.0 85.5 0.060 0.070 0.010 6 3 no 0.421 0 0
1 32 GLN QE 43 yes 100.0 82.1 0.517 0.630 0.113 3 2 no 0.723 0 4
1 35 LEU QD 6 yes 100.0 99.8 11.027 11.054 0.027 29 9 no 0.191 0 0
1 39 LEU QD 2 no 85.0 77.0 19.839 25.755 5.916 38 13 yes 2.409 27 53
1 40 LEU QD 20 no 65.0 8.6 0.447 5.184 4.738 18 3 yes 2.212 27 53
1 42 VAL QG 3 no 75.0 71.8 6.066 8.448 2.382 31 8 yes 2.393 13 29
1 49 VAL QG 24 no 60.0 49.8 2.680 5.386 2.706 13 3 yes 2.559 38 60
1 51 GLY QA 42 yes 85.0 92.1 0.317 0.344 0.027 3 0 no 0.512 0 1
1 53 GLY QA 31 yes 90.0 79.2 0.578 0.730 0.152 9 2 yes 1.723 1 1
1 54 ASN QD 39 yes 100.0 100.0 0.101 0.101 0.000 5 1 no 0.000 0 0
1 56 VAL QG 29 no 40.0 2.1 0.101 4.878 4.777 10 1 yes 2.106 35 57
1 57 LEU QD 8 no 50.0 32.8 2.309 7.038 4.729 27 3 yes 2.730 33 63
1 58 VAL QG 18 yes 90.0 90.0 3.866 4.297 0.431 19 4 yes 1.605 2 5
1 63 ASN QD 35 yes 95.0 74.6 0.105 0.141 0.036 8 5 no 0.496 0 0
1 64 VAL QG 21 no 65.0 19.4 0.929 4.791 3.862 17 3 yes 2.194 35 66
1 65 ASN QD 32 yes 80.0 44.3 1.316 2.969 1.654 9 3 no 0.110 0 0
1 67 ASN QD 25 yes 100.0 17.4 0.665 3.814 3.149 12 5 no 0.093 0 0
1 72 VAL QG 41 no 100.0 99.9 0.784 0.785 0.001 3 0 no 0.080 0 0
1 73 GLY QA 26 yes 100.0 99.0 0.970 0.979 0.009 11 0 no 0.102 0 0
1 74 ASN QD 38 yes 100.0 99.0 0.118 0.119 0.001 5 1 no 0.084 0 0
1 77 VAL QG 5 no 65.0 44.7 6.129 13.715 7.587 30 7 yes 2.501 99 141
1 79 LEU QD 11 no 60.0 30.1 3.576 11.884 8.308 24 8 yes 2.683 62 94
1 80 VAL QG 7 no 45.0 14.5 1.099 7.572 6.473 28 6 yes 2.586 35 61
1 84 GLY QA 45 no 10.0 83.8 0.003 0.003 0.001 1 0 no 0.101 0 0
1 88 GLY QA 40 no 55.0 25.6 0.027 0.104 0.077 3 0 no 0.930 0 2
1 89 LEU QD 19 no 90.0 89.7 3.410 3.802 0.393 18 3 yes 1.545 4 5
1 94 VAL QG 10 no 100.0 97.8 17.107 17.489 0.383 27 9 no 0.118 0 0
1 95 LEU QD 9 no 55.0 80.7 6.093 7.553 1.460 27 7 yes 2.101 62 107
1 98 LEU QD 14 no 100.0 99.9 10.387 10.399 0.011 22 7 no 0.152 0 0
1 101 ASN QD 23 yes 100.0 58.3 0.718 1.232 0.514 14 7 no 0.196 0 0
1 102 GLN QE 12 no 95.0 59.2 1.344 2.269 0.925 23 8 yes 1.667 5 18
1 103 VAL QG 15 no 100.0 99.8 14.284 14.314 0.030 21 5 no 0.121 0 0
1 105 LEU QD 17 no 70.0 79.0 20.516 25.979 5.463 20 7 yes 2.778 122 152
1 108 ASN QD 28 yes 100.0 37.8 3.911 10.341 6.430 11 5 no 0.096 0 0
1 110 LEU QD 13 no 60.0 14.0 0.647 4.613 3.966 22 4 yes 2.301 22 57
1 113 LEU QD 4 no 60.0 32.2 0.962 2.986 2.024 30 5 yes 1.820 15 59
1 123 LEU QD 22 no 100.0 95.9 0.934 0.974 0.040 15 4 no 0.540 0 1
1 128 VAL QG 36 yes 80.0 99.9 1.712 1.714 0.001 6 0 no 0.124 0 0
stop_
save_