Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572310 | 2m3x RC | 18978 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.841
_Stereo_assign_list.Total_e_high_states 114.314
_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 5 MET QB 85 no 100.0 99.7 0.218 0.219 0.001 1 0 no 0.086 0 0
1 6 SER QB 9 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.049 0 0
1 8 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 29 no 100.0 100.0 1.540 1.540 0.000 5 0 no 0.000 0 0
1 10 LEU QB 7 no 100.0 100.0 1.822 1.822 0.000 10 1 no 0.025 0 0
1 10 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 32 no 100.0 100.0 2.213 2.213 0.000 5 2 no 0.016 0 0
1 13 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 41 no 100.0 100.0 1.052 1.052 0.000 4 2 no 0.000 0 0
1 14 PRO QD 13 no 100.0 100.0 0.651 0.651 0.000 8 0 no 0.016 0 0
1 16 VAL QG 84 no 100.0 100.0 0.827 0.827 0.000 1 0 no 0.000 0 0
1 18 LEU QB 16 no 100.0 100.0 0.198 0.198 0.000 7 1 no 0.000 0 0
1 18 LEU QD 24 no 100.0 100.0 0.700 0.700 0.000 6 2 no 0.000 0 0
1 19 PRO QB 47 no 95.0 73.4 0.000 0.001 0.000 3 0 no 0.038 0 0
1 20 PRO QB 72 no 70.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 21 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 PHE QD 31 no 100.0 100.0 5.478 5.478 0.000 5 2 no 0.000 0 0
1 22 PHE QE 76 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 25 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 ILE QG 38 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 29 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 30 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLN QE 37 no 10.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 32 GLY QA 21 no 100.0 100.0 0.385 0.385 0.000 6 1 no 0.000 0 0
1 33 LYS QB 36 no 100.0 100.0 0.603 0.603 0.000 4 0 no 0.000 0 0
1 38 GLY QA 20 no 100.0 100.0 0.200 0.200 0.000 6 0 no 0.021 0 0
1 39 ASP QB 14 no 100.0 100.0 1.710 1.710 0.000 8 2 no 0.014 0 0
1 40 VAL QG 45 no 100.0 100.0 0.607 0.607 0.000 3 0 no 0.000 0 0
1 41 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 12 no 100.0 100.0 3.401 3.401 0.000 8 0 no 0.019 0 0
1 43 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 66 no 100.0 0.0 0.000 0.105 0.105 2 0 no 0.473 0 0
1 47 GLY QA 35 no 100.0 100.0 0.179 0.179 0.000 4 0 no 0.015 0 0
1 49 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 VAL QG 6 no 100.0 100.0 1.866 1.866 0.000 10 1 no 0.000 0 0
1 51 LYS QB 23 no 100.0 100.0 0.255 0.255 0.000 6 2 no 0.000 0 0
1 52 PHE QB 4 no 100.0 98.2 1.200 1.221 0.022 11 1 no 0.306 0 0
1 52 PHE QD 87 no 100.0 100.0 0.221 0.221 0.000 1 1 no 0.000 0 0
1 52 PHE QE 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 2 no 100.0 100.0 2.290 2.290 0.000 13 2 no 0.000 0 0
1 55 VAL QG 22 no 100.0 100.0 1.837 1.837 0.000 6 2 no 0.000 0 0
1 58 TYR QB 18 no 100.0 100.0 0.497 0.497 0.000 6 0 no 0.000 0 0
1 58 TYR QD 65 no 100.0 100.0 3.767 3.767 0.000 2 0 no 0.000 0 0
1 59 PRO QB 64 no 100.0 100.0 0.112 0.112 0.000 2 0 no 0.000 0 0
1 60 SER QB 63 no 100.0 99.9 0.194 0.194 0.000 2 0 no 0.046 0 0
1 61 PRO QB 44 no 40.0 100.0 0.316 0.316 0.000 3 0 no 0.000 0 0
1 62 LEU QB 28 no 100.0 99.8 0.559 0.560 0.001 5 0 no 0.042 0 0
1 62 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 64 VAL QG 5 no 100.0 100.0 0.090 0.090 0.000 10 0 no 0.000 0 0
1 65 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 77 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 27 no 100.0 100.0 0.701 0.701 0.000 5 0 no 0.011 0 0
1 81 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 89 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QB 80 no 40.0 100.0 0.079 0.079 0.000 1 0 no 0.000 0 0
1 98 VAL QG 79 no 90.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 104 ASN QD 78 no 100.0 100.0 1.088 1.088 0.000 1 0 no 0.000 0 0
1 106 VAL QG 30 no 100.0 100.0 2.123 2.123 0.000 5 1 no 0.000 0 0
1 109 PHE QB 3 no 100.0 100.0 0.076 0.076 0.000 11 0 no 0.000 0 0
1 109 PHE QD 1 no 100.0 100.0 10.570 10.570 0.000 13 0 no 0.000 0 0
1 109 PHE QE 11 no 100.0 94.3 1.315 1.394 0.080 8 0 no 0.308 0 0
1 110 ASN QB 43 no 100.0 92.1 3.604 3.912 0.308 4 3 yes 2.073 20 37
1 111 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QD 42 no 100.0 84.6 3.290 3.890 0.599 4 3 yes 0.682 0 25
1 117 TYR QB 26 no 100.0 100.0 1.564 1.564 0.000 5 0 no 0.000 0 0
1 117 TYR QD 10 no 90.0 89.9 9.041 10.060 1.019 8 0 yes 2.018 6 10
1 117 TYR QE 15 no 90.0 90.6 16.248 17.935 1.687 7 0 yes 3.127 6 8
1 118 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 PHE QD 8 no 100.0 100.0 23.210 23.210 0.000 10 2 no 0.014 0 0
1 121 PHE QE 52 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 125 ASN QB 51 no 40.0 100.0 0.033 0.033 0.000 2 0 no 0.003 0 0
1 127 VAL QG 50 no 100.0 100.0 0.063 0.063 0.000 2 0 no 0.000 0 0
1 138 ASP QB 39 no 100.0 100.0 2.251 2.251 0.000 4 1 no 0.014 0 0
1 144 LEU QD 77 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
6 117 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
6 117 TYR QE 25 no 95.0 91.6 0.200 0.219 0.018 5 0 no 0.605 0 1
stop_
save_