Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594836 | 2n2u RC | 25612 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.092
_Stereo_assign_list.Total_e_high_states 39.866
_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 2 VAL QG 6 no 100.0 100.0 6.366 6.366 0.000 23 4 no 0.059 0 0
1 3 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LEU QB 10 no 100.0 98.7 0.008 0.008 0.000 17 4 no 0.046 0 0
1 4 LEU QD 1 no 100.0 100.0 7.872 7.874 0.002 46 20 no 0.121 0 0
1 5 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 6 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.090 0 0
1 7 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 8 VAL QG 4 no 70.0 99.9 0.119 0.119 0.000 26 4 no 0.049 0 0
1 9 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 11 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 58 no 100.0 100.0 0.158 0.158 0.000 6 0 no 0.000 0 0
1 12 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLU QB 85 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.229 0 0
1 13 GLU QG 38 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.133 0 0
1 15 GLU QB 71 no 100.0 100.0 0.402 0.402 0.000 5 0 no 0.000 0 0
1 15 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QB 8 no 100.0 100.0 0.693 0.693 0.000 19 10 no 0.025 0 0
1 16 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 16 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 17 ILE QG 18 no 100.0 100.0 1.177 1.178 0.000 15 2 no 0.035 0 0
1 18 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 21 ILE QG 23 no 95.0 100.0 0.012 0.012 0.000 13 2 no 0.000 0 0
1 22 ARG QB 22 no 100.0 100.0 0.490 0.490 0.000 13 2 no 0.000 0 0
1 22 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 22 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 23 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 24 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TRP QB 17 no 100.0 100.0 0.133 0.133 0.000 15 0 no 0.000 0 0
1 26 PRO QD 27 no 75.0 100.0 0.071 0.071 0.000 11 0 no 0.020 0 0
1 26 PRO QG 32 no 100.0 99.9 1.365 1.367 0.001 10 2 no 0.086 0 0
1 27 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 LYS QG 60 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.085 0 0
1 30 VAL QG 14 no 100.0 100.0 1.619 1.619 0.000 16 2 no 0.005 0 0
1 32 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 11 no 100.0 99.8 0.857 0.858 0.001 17 5 no 0.123 0 0
1 37 ILE QG 28 no 60.0 94.6 0.048 0.051 0.003 11 3 no 0.144 0 0
1 38 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.048 0 0
1 38 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 LYS QE 35 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.107 0 0
1 38 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 39 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 40 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0
1 42 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 42 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 46 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0
1 48 GLU QB 45 no 100.0 100.0 0.302 0.302 0.000 7 0 no 0.000 0 0
1 48 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LYS QB 26 no 20.0 100.0 0.001 0.001 0.000 11 0 no 0.000 0 0
1 49 LYS QD 50 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.161 0 0
1 49 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 49 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 50 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLU QB 20 no 100.0 95.1 0.051 0.054 0.003 15 6 no 0.097 0 0
1 51 GLU QG 7 no 100.0 82.0 0.073 0.089 0.016 22 7 no 0.222 0 0
1 52 LYS QB 21 no 100.0 100.0 0.820 0.820 0.000 14 2 no 0.069 0 0
1 52 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 3 no 100.0 100.0 9.735 9.735 0.000 29 5 no 0.003 0 0
1 55 LYS QB 15 no 100.0 97.3 0.259 0.266 0.007 16 6 no 0.297 0 0
1 55 LYS QD 13 no 100.0 99.2 0.979 0.986 0.007 17 8 no 0.297 0 0
1 55 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 55 LYS QG 5 no 100.0 100.0 0.475 0.475 0.000 23 4 no 0.000 0 0
1 56 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 2 no 100.0 100.0 3.962 3.962 0.000 43 17 no 0.066 0 0
1 58 LYS QB 9 no 95.0 98.1 0.337 0.343 0.006 18 7 no 0.311 0 0
1 58 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LYS QG 12 no 95.0 99.5 0.207 0.208 0.001 17 7 no 0.094 0 0
1 59 PRO QD 34 no 100.0 99.9 0.474 0.474 0.000 10 4 no 0.078 0 0
1 59 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QD 97 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.199 0 0
1 63 ILE QG 19 no 100.0 97.7 0.654 0.670 0.015 15 3 no 0.222 0 0
1 64 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 25 no 55.0 94.2 0.053 0.057 0.003 12 4 no 0.171 0 0
1 65 LYS QD 44 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.120 0 0
1 65 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.059 0 0
1 67 GLY QA 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 69 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_