Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554035 | 2lms RC | 18135 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lms
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.458
_Stereo_assign_list.Total_e_high_states 352.420
_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 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 120 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.120 0 0
1 4 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 PRO QD 26 no 100.0 99.7 0.432 0.433 0.001 14 8 no 0.120 0 0
1 6 GLN QE 38 no 100.0 99.8 7.387 7.402 0.014 10 0 no 0.184 0 0
1 8 HIS QB 8 no 100.0 99.9 1.479 1.480 0.001 19 4 no 0.095 0 0
1 10 LEU QB 89 no 100.0 100.0 3.479 3.479 0.000 6 3 no 0.000 0 0
1 10 LEU QD 56 no 100.0 100.0 16.480 16.480 0.000 9 5 no 0.061 0 0
1 11 GLY QA 94 no 100.0 100.0 0.470 0.470 0.000 5 2 no 0.001 0 0
1 13 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 43 no 100.0 100.0 1.240 1.240 0.000 10 2 no 0.000 0 0
1 16 LEU QD 31 no 100.0 100.0 9.407 9.407 0.000 12 2 no 0.023 0 0
1 17 MET QB 113 no 100.0 100.0 1.545 1.545 0.000 4 1 no 0.009 0 0
1 17 MET QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 83 no 100.0 100.0 1.996 1.996 0.000 6 0 no 0.042 0 0
1 18 LEU QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 67 no 100.0 100.0 1.615 1.615 0.000 8 4 no 0.000 0 0
1 19 LEU QD 2 no 10.0 0.0 0.000 0.011 0.011 40 8 no 0.136 0 0
1 21 GLN QB 73 no 100.0 100.0 0.675 0.675 0.000 7 2 no 0.013 0 0
1 21 GLN QE 54 no 100.0 100.0 2.171 2.171 0.000 9 3 no 0.012 0 0
1 22 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 MET QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QD 112 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.202 0 0
1 24 LYS QB 144 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0
1 24 LYS QD 88 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.058 0 0
1 24 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 37 no 100.0 99.8 1.154 1.156 0.002 10 0 no 0.071 0 0
1 26 SER QB 53 no 100.0 100.0 2.355 2.355 0.000 9 3 no 0.000 0 0
1 27 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PHE QB 57 no 100.0 100.0 1.074 1.074 0.000 9 7 no 0.010 0 0
1 29 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 30 CYS QB 25 no 100.0 99.9 3.715 3.720 0.004 14 4 no 0.117 0 0
1 31 LEU QB 64 no 100.0 100.0 1.015 1.015 0.000 8 3 no 0.012 0 0
1 31 LEU QD 5 no 100.0 99.9 5.993 5.997 0.004 28 9 no 0.082 0 0
1 33 ASP QB 72 no 100.0 99.8 0.759 0.760 0.001 7 2 no 0.080 0 0
1 34 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 36 ASP QB 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 37 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 38 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 41 GLN QB 27 no 100.0 99.9 4.603 4.609 0.007 13 2 no 0.174 0 0
1 41 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 43 GLU QB 123 no 100.0 100.0 0.623 0.623 0.000 3 0 no 0.024 0 0
1 43 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 44 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 35 no 90.0 99.2 0.473 0.477 0.004 11 2 no 0.175 0 0
1 48 PHE QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 ILE QG 42 no 100.0 99.3 1.168 1.176 0.008 10 2 no 0.127 0 0
1 55 PRO QB 87 no 100.0 100.0 1.761 1.761 0.000 6 2 no 0.028 0 0
1 55 PRO QD 108 no 100.0 100.0 0.376 0.376 0.000 4 0 no 0.000 0 0
1 55 PRO QG 92 no 100.0 99.8 4.437 4.447 0.010 5 1 no 0.107 0 0
1 56 VAL QG 11 no 100.0 99.9 10.318 10.329 0.011 18 3 no 0.140 0 0
1 57 LEU QD 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.046 0 0
1 58 HIS QB 24 no 100.0 99.9 1.447 1.449 0.002 14 4 no 0.076 0 0
1 61 ILE QG 81 no 100.0 100.0 3.378 3.378 0.000 6 0 no 0.015 0 0
1 62 GLN QB 55 no 100.0 99.9 3.637 3.642 0.005 9 5 no 0.095 0 0
1 62 GLN QE 13 no 100.0 99.3 3.595 3.620 0.025 18 9 no 0.261 0 0
1 62 GLN QG 44 no 100.0 100.0 4.246 4.246 0.000 10 4 no 0.054 0 0
1 63 GLN QB 65 no 100.0 100.0 0.364 0.364 0.000 8 4 no 0.000 0 0
1 63 GLN QE 20 no 100.0 100.0 1.484 1.484 0.000 15 6 no 0.028 0 0
1 63 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PHE QB 7 no 100.0 99.6 2.498 2.510 0.011 21 5 no 0.185 0 0
1 66 ASN QD 48 no 100.0 99.8 3.600 3.606 0.007 9 1 no 0.148 0 0
1 67 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 68 PHE QB 79 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 69 SER QB 34 no 100.0 99.5 1.476 1.483 0.007 11 0 no 0.143 0 0
1 77 TRP QB 14 no 100.0 99.7 7.864 7.886 0.023 17 2 no 0.204 0 0
1 78 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 61 no 100.0 99.9 1.188 1.190 0.001 8 1 no 0.080 0 0
1 79 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 32 no 100.0 0.0 0.000 0.006 0.006 12 8 no 0.116 0 0
1 82 LEU QB 40 no 100.0 99.8 5.067 5.076 0.010 10 1 no 0.130 0 0
1 82 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.101 0 0
1 84 LYS QB 58 no 100.0 100.0 0.694 0.694 0.000 8 0 no 0.002 0 0
1 85 PHE QB 16 no 100.0 100.0 2.186 2.186 0.000 16 0 no 0.008 0 0
1 86 TYR QB 135 no 100.0 99.9 1.801 1.802 0.001 2 0 no 0.056 0 0
1 88 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 85 no 100.0 99.5 1.040 1.045 0.006 6 2 no 0.167 0 0
1 89 LEU QD 9 no 100.0 0.0 0.000 0.020 0.020 18 0 no 0.150 0 0
1 90 TYR QB 71 no 100.0 99.9 6.402 6.407 0.005 7 2 no 0.116 0 0
1 91 GLN QE 39 no 100.0 100.0 1.712 1.712 0.000 10 1 no 0.019 0 0
1 91 GLN QG 52 no 100.0 99.9 1.176 1.177 0.001 9 2 no 0.062 0 0
1 92 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 93 LEU QD 3 no 100.0 99.9 38.024 38.056 0.032 39 14 no 0.171 0 0
1 94 ASN QB 93 no 100.0 100.0 1.921 1.921 0.000 5 2 no 0.000 0 0
1 94 ASN QD 12 no 100.0 99.6 6.803 6.829 0.027 18 5 no 0.230 0 0
1 95 ASP QB 60 no 100.0 100.0 0.911 0.911 0.000 8 1 no 0.009 0 0
1 96 LEU QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 CYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 100 VAL QG 22 no 100.0 100.0 6.098 6.101 0.002 14 2 no 0.105 0 0
1 101 ILE QG 46 no 100.0 100.0 1.670 1.670 0.000 9 0 no 0.000 0 0
1 102 GLN QB 41 no 100.0 100.0 0.903 0.903 0.000 10 2 no 0.025 0 0
1 102 GLN QE 51 no 100.0 100.0 3.448 3.449 0.001 9 2 no 0.056 0 0
1 102 GLN QG 91 no 100.0 100.0 2.572 2.573 0.001 5 0 no 0.075 0 0
1 103 GLY QA 122 no 90.0 100.0 0.506 0.506 0.000 3 0 no 0.012 0 0
1 105 GLY QA 33 no 100.0 99.9 1.732 1.734 0.002 11 0 no 0.148 0 0
1 106 VAL QG 106 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.381 0 0
1 108 GLU QB 70 no 100.0 99.9 1.111 1.112 0.001 7 0 no 0.056 0 0
1 110 PRO QB 121 no 100.0 100.0 0.271 0.271 0.000 3 0 no 0.000 0 0
1 110 PRO QG 105 no 100.0 100.0 0.488 0.488 0.000 4 0 no 0.023 0 0
1 113 LYS QB 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 114 GLU QB 130 no 100.0 99.9 1.373 1.375 0.002 2 0 no 0.122 0 0
1 117 ILE QG 59 no 100.0 100.0 2.919 2.919 0.000 8 1 no 0.028 0 0
1 118 LEU QB 78 no 100.0 100.0 2.410 2.410 0.000 6 0 no 0.021 0 0
1 118 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 VAL QG 29 no 100.0 0.0 0.000 0.019 0.019 12 0 no 0.287 0 0
1 123 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 PHE QB 50 no 100.0 100.0 0.488 0.488 0.000 9 2 no 0.024 0 0
1 125 GLN QB 150 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.125 0 0
1 125 GLN QE 18 no 100.0 99.8 1.519 1.521 0.003 16 7 no 0.125 0 0
1 125 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LEU QB 75 no 100.0 99.9 1.756 1.757 0.001 7 3 no 0.057 0 0
1 129 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 130 TYR QB 47 no 100.0 100.0 1.577 1.577 0.000 9 1 no 0.000 0 0
1 131 LEU QB 17 no 100.0 100.0 3.088 3.088 0.000 16 4 no 0.021 0 0
1 131 LEU QD 1 no 100.0 99.9 49.257 49.285 0.029 84 17 no 0.143 0 0
1 132 LYS QB 19 no 100.0 100.0 5.123 5.123 0.000 15 3 no 0.025 0 0
1 132 LYS QD 77 no 100.0 99.8 3.171 3.178 0.007 6 0 no 0.087 0 0
1 132 LYS QG 28 no 100.0 100.0 0.956 0.956 0.000 13 3 no 0.000 0 0
1 133 GLU QB 69 no 100.0 100.0 2.822 2.822 0.000 7 0 no 0.000 0 0
1 134 LYS QB 30 no 100.0 100.0 2.206 2.206 0.000 12 1 no 0.000 0 0
1 134 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 134 LYS QG 10 no 100.0 100.0 5.050 5.052 0.002 18 2 no 0.059 0 0
1 136 TYR QB 74 no 100.0 100.0 5.529 5.531 0.001 7 3 no 0.081 0 0
1 137 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 CYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 141 TRP QB 36 no 100.0 100.0 0.851 0.851 0.000 10 0 no 0.000 0 0
1 142 GLU QB 127 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.243 0 0
1 143 VAL QG 4 no 100.0 100.0 25.757 25.760 0.003 34 6 no 0.109 0 0
1 144 VAL QG 6 no 100.0 100.0 19.249 19.254 0.005 27 4 no 0.111 0 0
1 145 ARG QB 126 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.216 0 0
1 148 ILE QG 45 no 100.0 100.0 0.388 0.388 0.000 9 0 no 0.000 0 0
1 149 MET QB 99 no 100.0 99.9 1.269 1.270 0.001 4 0 no 0.096 0 0
1 149 MET QG 23 no 100.0 99.8 0.650 0.651 0.001 14 4 no 0.052 0 0
1 150 ARG QB 49 no 100.0 99.9 0.570 0.571 0.000 9 2 no 0.063 0 0
1 150 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.063 0 0
1 150 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 ASN QB 125 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.128 0 0
1 158 LEU QD 76 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.193 0 0
1 159 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 LEU QB 63 no 100.0 100.0 1.138 1.138 0.000 8 3 no 0.017 0 0
1 162 LEU QD 15 no 100.0 100.0 3.335 3.335 0.000 17 5 no 0.067 0 0
1 163 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
stop_
save_