Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443120 | 2ke4 RC | 16129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ke4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_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 0.043
_Stereo_assign_list.Total_e_high_states 110.534
_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 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 HIS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 4 MET QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 9 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 11 LEU QD 5 no 0.0 0.0 0.000 0.001 0.001 24 8 no 0.116 0 0
1 12 PRO QB 84 no 100.0 100.0 0.381 0.381 0.000 7 2 no 0.000 0 0
1 12 PRO QD 14 no 100.0 100.0 1.473 1.474 0.001 18 7 no 0.116 0 0
1 13 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 PRO QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 82 no 100.0 100.0 0.732 0.732 0.000 7 0 no 0.006 0 0
1 15 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 GLN QE 8 no 100.0 100.0 1.076 1.076 0.000 20 7 no 0.037 0 0
1 16 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 16 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 17 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.064 0 0
1 19 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 20 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 20 LEU QD 10 no 0.0 0.0 0.000 0.000 0.000 20 8 no 0.059 0 0
1 21 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 21 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 22 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 22 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 23 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 24 LEU QD 9 no 95.0 0.0 0.000 0.001 0.001 20 8 no 0.100 0 0
1 25 GLU QB 83 no 100.0 100.0 0.459 0.459 0.000 7 2 no 0.006 0 0
1 25 GLU QG 102 no 100.0 100.0 0.299 0.299 0.000 6 2 no 0.000 0 0
1 26 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 27 ARG QB 13 no 100.0 100.0 1.391 1.391 0.000 18 6 no 0.033 0 0
1 27 ARG QD 16 no 100.0 100.0 1.059 1.059 0.000 16 3 no 0.047 0 0
1 27 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 29 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 29 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 30 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 30 GLU QG 55 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.131 0 0
1 31 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.028 0 0
1 32 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 33 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 LYS QG 65 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 34 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 35 VAL QG 6 no 100.0 100.0 19.235 19.236 0.001 23 4 no 0.047 0 0
1 36 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QE 22 no 100.0 100.0 2.374 2.375 0.001 15 4 no 0.045 0 0
1 37 GLN QG 26 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.043 0 0
1 38 ARG QB 64 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 38 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 38 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 48 no 100.0 100.0 1.519 1.519 0.000 10 1 no 0.024 0 0
1 41 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 LEU QD 1 no 100.0 100.0 23.121 23.122 0.001 48 16 no 0.042 0 0
1 42 LYS QB 17 no 100.0 100.0 0.774 0.774 0.000 16 8 no 0.036 0 0
1 42 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 42 LYS QE 79 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.104 0 0
1 42 LYS QG 54 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.104 0 0
1 43 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 MET QB 70 no 100.0 100.0 0.788 0.788 0.000 8 4 no 0.000 0 0
1 44 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 45 LYS QB 25 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.061 0 0
1 45 LYS QD 39 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.078 0 0
1 45 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.037 0 0
1 49 GLU QB 81 no 100.0 100.0 1.850 1.850 0.000 7 0 no 0.000 0 0
1 49 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LYS QB 57 no 100.0 100.0 0.866 0.867 0.000 9 0 no 0.028 0 0
1 50 LYS QG 11 no 100.0 100.0 0.387 0.387 0.000 18 0 no 0.026 0 0
1 52 PRO QB 136 no 100.0 100.0 0.255 0.255 0.000 2 0 no 0.000 0 0
1 52 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 55 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 56 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QB 47 no 100.0 99.7 1.581 1.586 0.005 10 0 no 0.100 0 0
1 57 PRO QD 60 no 100.0 100.0 0.544 0.544 0.000 8 0 no 0.000 0 0
1 57 PRO QG 90 no 100.0 100.0 1.977 1.977 0.000 6 0 no 0.000 0 0
1 60 LEU QB 52 no 100.0 100.0 0.777 0.777 0.000 10 4 no 0.007 0 0
1 60 LEU QD 3 no 100.0 100.0 12.798 12.798 0.000 37 10 no 0.014 0 0
1 61 GLU QB 43 no 100.0 100.0 0.350 0.350 0.000 11 2 no 0.008 0 0
1 61 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.026 0 0
1 62 PRO QD 32 no 100.0 100.0 1.423 1.423 0.000 13 6 no 0.000 0 0
1 62 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.030 0 0
1 63 GLN QG 67 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.136 0 0
1 64 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 46 no 100.0 100.0 0.631 0.631 0.000 11 5 no 0.009 0 0
1 66 GLU QG 31 no 100.0 100.0 0.270 0.270 0.000 13 5 no 0.009 0 0
1 68 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 68 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 70 ASN QB 18 no 100.0 100.0 1.038 1.038 0.000 15 2 no 0.015 0 0
1 70 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.012 0 0
1 71 ILE QG 41 no 100.0 100.0 1.802 1.802 0.000 11 1 no 0.010 0 0
1 72 GLU QG 15 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.112 0 0
1 73 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 38 no 100.0 100.0 1.701 1.701 0.000 12 4 no 0.000 0 0
1 74 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 26 12 no 0.087 0 0
1 75 LYS QB 7 no 100.0 100.0 1.545 1.545 0.000 23 11 no 0.023 0 0
1 75 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 75 LYS QE 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 75 LYS QG 19 no 100.0 100.0 0.740 0.740 0.000 15 3 no 0.024 0 0
1 76 LEU QB 36 no 100.0 100.0 1.580 1.580 0.000 12 4 no 0.000 0 0
1 76 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 77 GLU QB 34 no 100.0 100.0 1.560 1.560 0.000 12 3 no 0.014 0 0
1 77 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 78 VAL QG 35 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.100 0 0
1 79 GLN QB 42 no 100.0 100.0 1.450 1.450 0.000 11 2 no 0.031 0 0
1 79 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.012 0 0
1 79 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 80 LYS QB 33 no 100.0 99.0 0.685 0.692 0.007 12 0 no 0.134 0 0
1 80 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 80 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 81 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 GLU QB 80 no 100.0 100.0 1.191 1.191 0.000 7 0 no 0.000 0 0
1 82 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 84 TRP QB 29 no 100.0 99.3 0.469 0.472 0.003 13 1 no 0.061 0 0
1 85 LEU QB 21 no 100.0 99.7 1.068 1.071 0.003 15 4 no 0.104 0 0
1 85 LEU QD 2 no 100.0 100.0 12.216 12.217 0.000 41 15 no 0.041 0 0
1 87 GLU QB 20 no 100.0 100.0 2.612 2.612 0.000 15 4 no 0.027 0 0
1 87 GLU QG 23 no 100.0 100.0 0.513 0.513 0.000 14 4 no 0.000 0 0
1 89 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 89 GLU QG 30 no 100.0 100.0 0.492 0.492 0.000 13 2 no 0.041 0 0
1 91 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 92 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 93 LEU QB 45 no 100.0 100.0 0.826 0.826 0.000 11 4 no 0.000 0 0
1 93 LEU QD 44 no 100.0 100.0 0.612 0.612 0.000 11 4 no 0.001 0 0
1 95 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 96 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 96 ARG QG 85 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.158 0 0
stop_
save_