Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430166 | 2jns RC | 15125 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jns
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.307
_Stereo_assign_list.Total_e_high_states 199.291
_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 8 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 CYS QB 77 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.060 0 0
1 16 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 LYS QG 101 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.064 0 0
1 17 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 35 no 100.0 99.6 0.877 0.881 0.004 13 4 no 0.067 0 0
1 17 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 MET QB 25 no 100.0 99.8 1.311 1.314 0.003 16 10 no 0.068 0 0
1 18 MET QG 59 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.072 0 0
1 19 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 TYR QB 80 no 100.0 99.9 0.883 0.884 0.001 5 0 no 0.062 0 0
1 21 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 21 GLU QG 73 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0
1 22 GLU QB 45 no 100.0 99.9 1.681 1.682 0.001 10 2 no 0.061 0 0
1 22 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 23 LYS QB 51 no 100.0 99.2 0.389 0.392 0.003 10 4 no 0.068 0 0
1 23 LYS QD 39 no 100.0 99.9 6.295 6.303 0.008 12 4 no 0.068 0 0
1 23 LYS QE 16 no 100.0 99.8 2.861 2.866 0.005 18 10 no 0.068 0 0
1 23 LYS QG 11 no 100.0 100.0 5.277 5.279 0.003 20 9 no 0.071 0 0
1 24 ARG QB 98 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 24 ARG QD 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 24 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QB 60 no 100.0 100.0 0.458 0.458 0.000 8 3 no 0.000 0 0
1 25 GLN QE 18 no 100.0 99.7 1.994 2.000 0.006 18 12 no 0.087 0 0
1 25 GLN QG 44 no 100.0 99.9 6.137 6.142 0.005 10 2 no 0.068 0 0
1 26 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 LEU QD 10 no 0.0 0.0 0.000 0.003 0.003 20 8 no 0.080 0 0
1 27 SER QB 8 no 100.0 99.8 3.938 3.945 0.008 20 3 no 0.088 0 0
1 28 LEU QB 31 no 100.0 99.9 1.301 1.303 0.001 14 8 no 0.065 0 0
1 28 LEU QD 6 no 100.0 99.9 18.869 18.882 0.013 28 12 no 0.105 0 0
1 29 ASP QB 19 no 100.0 99.8 3.597 3.604 0.007 17 7 no 0.092 0 0
1 30 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 31 ASN QD 50 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.075 0 0
1 32 LYS QB 62 no 100.0 99.9 0.675 0.676 0.001 8 5 no 0.083 0 0
1 32 LYS QD 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.066 0 0
1 32 LYS QE 76 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.083 0 0
1 32 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 33 LEU QB 17 no 100.0 100.0 4.781 4.782 0.001 18 12 no 0.062 0 0
1 33 LEU QD 3 no 100.0 99.9 16.857 16.868 0.011 36 17 no 0.092 0 0
1 34 PRO QB 63 no 100.0 99.7 2.294 2.301 0.008 7 4 no 0.074 0 0
1 34 PRO QD 15 no 100.0 99.9 2.099 2.100 0.002 19 13 no 0.062 0 0
1 35 GLY QA 49 no 100.0 100.0 1.717 1.718 0.001 10 4 no 0.080 0 0
1 37 LYS QB 41 no 0.0 0.0 0.000 0.002 0.002 12 8 no 0.074 0 0
1 37 LYS QD 30 no 100.0 99.7 1.260 1.264 0.004 14 5 no 0.073 0 0
1 37 LYS QG 53 no 100.0 100.0 4.852 4.853 0.001 9 4 no 0.063 0 0
1 38 LEU QB 20 no 100.0 99.8 3.669 3.677 0.008 17 8 no 0.084 0 0
1 38 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLY QA 28 no 100.0 99.7 2.469 2.475 0.006 14 2 no 0.080 0 0
1 40 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 120 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 40 ARG QG 58 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.089 0 0
1 41 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 42 VAL QG 29 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.091 0 0
1 43 HIS QB 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 44 ILE QG 42 no 100.0 100.0 1.891 1.892 0.001 10 0 no 0.071 0 0
1 45 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QB 46 no 100.0 100.0 0.902 0.902 0.000 10 3 no 0.030 0 0
1 46 GLN QE 7 no 100.0 99.2 0.654 0.659 0.005 23 10 no 0.099 0 0
1 46 GLN QG 9 no 100.0 100.0 2.690 2.692 0.001 20 5 no 0.064 0 0
1 47 SER QB 70 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 48 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QD 92 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 48 ARG QG 22 no 100.0 99.9 3.154 3.158 0.004 16 2 no 0.067 0 0
1 49 GLU QB 78 no 100.0 99.8 0.307 0.307 0.001 6 3 no 0.063 0 0
1 49 GLU QG 36 no 100.0 99.9 7.697 7.704 0.007 13 5 no 0.074 0 0
1 50 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 13 no 100.0 99.7 1.753 1.759 0.006 20 14 no 0.074 0 0
1 52 LEU QD 48 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.082 0 0
1 53 LYS QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 53 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 53 LYS QG 38 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.061 0 0
1 54 ASN QD 79 no 95.0 0.0 0.000 0.002 0.002 6 4 no 0.061 0 0
1 55 SER QB 12 no 100.0 99.9 3.315 3.317 0.002 20 11 no 0.065 0 0
1 56 ASN QB 24 no 100.0 99.7 2.371 2.377 0.006 16 8 no 0.075 0 0
1 56 ASN QD 21 no 100.0 99.9 4.563 4.565 0.003 17 9 no 0.084 0 0
1 57 PRO QB 115 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.068 0 0
1 57 PRO QD 32 no 100.0 99.7 2.686 2.695 0.009 14 9 no 0.091 0 0
1 57 PRO QG 90 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 58 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.054 0 0
1 59 GLU QB 40 no 100.0 100.0 1.879 1.879 0.000 12 6 no 0.074 0 0
1 59 GLU QG 99 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.059 0 0
1 60 ILE QG 26 no 100.0 99.5 0.606 0.609 0.003 15 4 no 0.067 0 0
1 61 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 61 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 62 ILE QG 69 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0
1 63 ASP QB 56 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.092 0 0
1 64 PHE QB 37 no 100.0 99.5 0.610 0.613 0.003 13 8 no 0.080 0 0
1 65 GLU QB 68 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.088 0 0
1 65 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 67 LEU QB 27 no 100.0 99.9 3.323 3.325 0.002 15 8 no 0.067 0 0
1 67 LEU QD 4 no 100.0 99.9 17.467 17.480 0.013 29 7 no 0.115 0 0
1 68 LYS QB 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 68 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 68 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QB 67 no 100.0 100.0 0.990 0.991 0.000 6 0 no 0.068 0 0
1 69 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QG 52 no 100.0 99.8 1.947 1.950 0.003 9 2 no 0.081 0 0
1 72 LEU QB 23 no 100.0 98.0 0.371 0.378 0.007 16 4 no 0.072 0 0
1 72 LEU QD 1 no 100.0 100.0 17.649 17.656 0.007 43 21 no 0.115 0 0
1 73 ARG QB 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 73 ARG QD 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 74 GLU QB 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 74 GLU QG 111 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 75 LEU QB 14 no 100.0 99.4 1.246 1.254 0.007 19 6 no 0.095 0 0
1 75 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0
1 76 GLU QB 34 no 100.0 99.6 0.480 0.482 0.002 13 3 no 0.074 0 0
1 76 GLU QG 33 no 100.0 98.2 0.306 0.312 0.006 13 2 no 0.088 0 0
1 77 ARG QB 66 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.079 0 0
1 77 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 77 ARG QG 65 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.070 0 0
1 78 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 79 VAL QG 2 no 100.0 99.9 9.399 9.409 0.010 39 10 no 0.093 0 0
1 81 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 82 CYS QB 43 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.076 0 0
1 83 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 LEU QD 5 no 100.0 100.0 14.187 14.193 0.006 28 10 no 0.100 0 0
1 84 ARG QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 84 ARG QD 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.076 0 0
1 84 ARG QG 54 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.080 0 0
1 85 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 85 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 89 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_