Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452468 | 2vb5 RC | 15480 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2vb5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.103
_Stereo_assign_list.Total_e_high_states 33.321
_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 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ARG QB 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.148 0 0
1 6 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 9 GLN QE 90 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.212 0 0
1 10 VAL QG 3 no 100.0 63.3 1.943 3.069 1.126 46 13 yes 1.517 20 40
1 11 TYR QB 68 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.124 0 0
1 12 SER QB 46 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.434 0 0
1 13 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 HIS QB 22 no 90.0 95.6 0.096 0.101 0.004 11 0 no 0.206 0 0
1 15 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 19 GLY QA 45 no 90.0 85.4 0.097 0.114 0.017 6 0 no 0.527 0 1
1 20 LYS QB 37 no 70.0 91.1 0.202 0.222 0.020 7 0 no 0.311 0 0
1 20 LYS QG 65 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.137 0 0
1 22 ASN QB 71 no 0.0 0.0 0.000 0.017 0.017 4 4 no 0.218 0 0
1 22 ASN QD 29 no 100.0 0.0 0.000 0.066 0.066 10 4 no 0.661 0 2
1 23 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 24 LEU QB 10 no 100.0 92.1 2.302 2.499 0.197 25 7 yes 0.782 0 26
1 24 LEU QD 1 no 100.0 54.5 2.488 4.568 2.080 73 29 yes 1.191 3 65
1 25 ASN QB 30 no 100.0 98.3 0.123 0.125 0.002 9 0 no 0.092 0 0
1 25 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 20 no 40.0 22.8 0.019 0.085 0.066 13 2 no 0.638 0 1
1 27 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 8 no 95.0 0.0 0.000 0.751 0.751 27 0 yes 0.801 0 29
1 29 SER QB 14 no 85.0 85.1 0.587 0.690 0.103 18 6 no 0.483 0 0
1 30 GLY QA 85 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.234 0 0
1 31 PHE QB 64 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.211 0 0
1 32 HIS QB 44 no 100.0 0.0 0.000 0.100 0.100 6 0 no 0.392 0 0
1 33 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 SER QB 19 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.117 0 0
1 35 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 GLU QB 24 no 100.0 94.3 0.767 0.814 0.046 10 0 no 0.226 0 0
1 38 VAL QG 2 no 95.0 37.5 1.010 2.695 1.685 58 14 yes 1.089 5 42
1 39 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 40 LEU QB 70 no 100.0 0.0 0.000 0.020 0.020 4 2 no 0.203 0 0
1 41 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 41 LEU QD 4 no 95.0 38.6 0.423 1.098 0.675 42 14 no 0.702 0 16
1 42 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QE 52 no 100.0 0.0 0.000 0.032 0.032 6 4 no 0.302 0 0
1 42 LYS QG 28 no 100.0 0.0 0.000 0.033 0.033 10 4 no 0.302 0 0
1 43 ASN QB 73 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 GLY QA 51 yes 85.0 24.7 0.113 0.456 0.344 6 4 no 0.702 0 9
1 45 GLU QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.168 0 0
1 45 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 42 no 100.0 0.0 0.000 0.070 0.070 6 0 no 0.607 0 3
1 49 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 5 no 100.0 67.7 2.113 3.120 1.006 39 2 yes 1.116 2 23
1 51 GLU QB 17 no 100.0 98.0 1.429 1.458 0.029 16 0 no 0.314 0 0
1 52 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.190 0 0
1 54 ASP QB 80 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.210 0 0
1 55 LEU QD 6 no 95.0 5.0 0.012 0.237 0.226 38 8 no 0.904 0 7
1 56 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 SER QB 41 no 0.0 0.0 0.000 0.025 0.025 6 0 no 0.331 0 0
1 61 GLY QA 79 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.234 0 0
1 62 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TYR QB 16 no 90.0 80.5 0.642 0.797 0.155 17 6 yes 1.005 1 2
1 65 LEU QD 11 no 100.0 0.0 0.000 0.324 0.324 22 0 no 0.848 0 9
1 66 LEU QD 13 no 100.0 0.0 0.000 0.489 0.489 20 2 yes 0.784 0 17
1 67 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 68 TYR QB 27 no 100.0 99.4 1.033 1.039 0.006 10 2 no 0.164 0 0
1 70 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 73 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 77 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 78 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 TYR QB 12 no 100.0 95.6 1.178 1.233 0.054 22 8 no 0.766 0 8
1 81 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.161 0 0
1 82 ARG QB 33 no 100.0 0.0 0.000 0.014 0.014 8 2 no 0.180 0 0
1 82 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 83 VAL QG 7 no 100.0 81.5 2.178 2.673 0.495 32 8 yes 1.255 11 46
1 84 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 HIS QB 25 no 100.0 0.0 0.000 0.482 0.482 10 2 yes 0.959 0 15
1 86 VAL QG 15 no 100.0 0.0 0.000 0.028 0.028 18 8 no 0.290 0 0
1 88 LEU QB 23 no 100.0 97.8 1.016 1.038 0.023 10 0 no 0.263 0 0
1 90 GLN QB 50 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.089 0 0
1 90 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 91 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 92 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 VAL QG 9 no 100.0 99.3 0.886 0.892 0.007 27 4 no 0.267 0 0
1 96 TRP QB 21 no 100.0 89.9 1.559 1.735 0.175 13 5 no 0.667 0 8
1 97 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 98 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 100 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 MET QG 74 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.165 0 0
stop_
save_