Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386013 | 1lc1 RC | 5372 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lc1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 27.8
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 29.8
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 155.767
_Stereo_assign_list.Total_e_high_states 570.677
_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 1 GLY QA 102 no 100.0 30.1 2.100 6.983 4.883 5 1 yes 1.773 1 1
1 2 ASP QB 46 no 100.0 99.4 0.292 0.294 0.002 11 0 no 0.042 0 0
1 4 GLU QB 66 no 100.0 99.0 0.680 0.686 0.007 9 3 no 0.060 0 0
1 4 GLU QG 110 no 100.0 100.0 0.002 0.002 0.000 5 3 no 0.045 0 0
1 5 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LYS QE 138 no 100.0 81.7 3.726 4.561 0.835 2 1 yes 0.914 0 1
1 5 LYS QG 84 no 100.0 83.9 0.075 0.090 0.014 7 1 no 0.120 0 0
1 6 GLY QA 33 no 100.0 100.0 4.262 4.262 0.001 14 7 no 0.025 0 0
1 7 LYS QD 106 no 100.0 31.6 4.457 14.088 9.631 5 2 yes 2.692 2 3
1 7 LYS QG 48 no 100.0 7.4 0.130 1.755 1.625 11 5 no 0.057 0 0
1 8 LYS QD 146 no 100.0 100.0 0.127 0.127 0.000 1 0 no 0.000 0 0
1 8 LYS QE 99 yes 100.0 54.1 0.518 0.958 0.439 5 0 yes 0.663 0 1
1 8 LYS QG 116 yes 100.0 9.4 0.751 7.996 7.245 4 1 yes 2.121 1 1
1 10 PHE QB 3 no 100.0 99.1 0.782 0.790 0.007 31 18 no 0.068 0 0
1 10 PHE QD 4 no 100.0 87.7 16.041 18.291 2.250 30 20 yes 1.451 1 1
1 10 PHE QE 10 no 100.0 57.5 3.044 5.295 2.251 23 16 no 0.047 0 0
1 11 VAL QG 35 no 100.0 100.0 0.527 0.527 0.000 13 2 no 0.000 0 0
1 12 GLN QB 72 no 100.0 99.5 1.871 1.882 0.010 8 2 no 0.095 0 0
1 12 GLN QG 76 no 100.0 69.1 0.737 1.067 0.330 8 3 no 0.429 0 0
1 13 LYS QD 61 yes 100.0 58.4 1.335 2.285 0.950 9 2 yes 0.792 0 2
1 13 LYS QE 120 no 100.0 94.1 2.910 3.094 0.184 4 2 no 0.429 0 0
1 13 LYS QG 87 yes 100.0 17.2 0.336 1.954 1.618 7 2 yes 0.600 0 2
1 14 CYS QB 20 no 100.0 99.2 4.038 4.069 0.031 17 7 no 0.155 0 0
1 16 GLN QB 65 no 100.0 96.9 0.096 0.099 0.003 9 3 no 0.055 0 0
1 16 GLN QE 145 no 100.0 100.0 0.214 0.214 0.000 1 0 no 0.000 0 0
1 16 GLN QG 94 no 100.0 92.8 0.063 0.067 0.005 6 2 no 0.070 0 0
1 17 CYS QB 26 no 100.0 98.8 0.835 0.845 0.010 15 4 no 0.078 0 0
1 18 HIS QB 12 no 100.0 100.0 5.835 5.835 0.000 19 4 no 0.014 0 0
1 20 VAL QG 5 yes 100.0 13.1 0.468 3.569 3.101 29 12 yes 1.176 1 3
1 22 LYS QG 115 yes 100.0 100.0 1.657 1.657 0.000 4 1 no 0.000 0 0
1 23 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 24 GLY QA 88 no 100.0 70.3 2.333 3.320 0.987 7 3 no 0.123 0 0
1 25 LYS QB 105 yes 100.0 97.7 1.093 1.118 0.025 5 2 no 0.160 0 0
1 25 LYS QD 144 yes 100.0 98.7 1.554 1.574 0.020 1 0 no 0.140 0 0
1 25 LYS QE 129 no 100.0 100.0 0.696 0.696 0.000 3 1 no 0.000 0 0
1 25 LYS QG 137 no 100.0 100.0 0.052 0.052 0.000 2 1 no 0.227 0 0
1 26 HIS QB 37 no 100.0 100.0 0.019 0.019 0.000 13 5 no 0.000 0 0
1 27 LYS QG 123 yes 100.0 16.3 0.208 1.273 1.065 3 0 yes 1.032 1 1
1 29 GLY QA 56 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 30 PRO QB 60 yes 100.0 100.0 0.113 0.113 0.000 10 5 no 0.000 0 0
1 30 PRO QD 143 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 30 PRO QG 77 yes 100.0 38.7 6.836 17.682 10.846 8 4 yes 1.480 2 4
1 31 ASN QB 30 no 100.0 92.6 6.635 7.161 0.527 14 6 no 0.480 0 0
1 31 ASN QD 75 no 100.0 96.1 3.854 4.012 0.157 8 3 no 0.367 0 0
1 32 LEU QB 32 no 100.0 90.5 0.925 1.022 0.097 14 7 no 0.042 0 0
1 32 LEU QD 6 no 100.0 100.0 0.181 0.181 0.000 28 16 no 0.000 0 0
1 34 GLY QA 83 yes 100.0 44.1 0.127 0.288 0.161 7 1 no 0.401 0 0
1 35 LEU QB 29 no 100.0 99.9 5.365 5.369 0.003 14 2 no 0.059 0 0
1 35 LEU QD 78 no 100.0 100.0 0.028 0.028 0.000 7 0 no 0.167 0 0
1 36 PHE QB 54 no 100.0 100.0 0.009 0.009 0.000 10 1 no 0.092 0 0
1 37 GLY QA 82 no 100.0 75.7 0.647 0.854 0.207 7 1 no 0.455 0 0
1 38 ARG QB 59 yes 100.0 64.0 0.673 1.052 0.379 10 4 no 0.455 0 0
1 38 ARG QD 109 no 100.0 60.9 3.979 6.530 2.550 5 3 yes 0.880 0 1
1 38 ARG QG 67 no 100.0 92.7 0.982 1.060 0.078 9 4 no 0.269 0 0
1 39 LYS QB 69 yes 100.0 100.0 0.157 0.157 0.000 8 1 no 0.000 0 0
1 39 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 LYS QG 114 yes 100.0 92.3 4.089 4.432 0.343 4 1 yes 0.586 0 1
1 41 GLY QA 45 no 100.0 49.3 3.225 6.546 3.320 11 0 yes 1.250 1 4
1 42 GLN QG 81 no 100.0 100.0 1.992 1.992 0.000 7 1 no 0.000 0 0
1 44 PRO QD 96 yes 100.0 85.1 6.360 7.475 1.115 6 4 yes 0.940 0 1
1 44 PRO QG 108 no 100.0 35.4 0.428 1.211 0.783 5 3 yes 0.805 0 1
1 45 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 PHE QB 25 no 100.0 98.3 0.647 0.659 0.011 16 8 no 0.060 0 0
1 46 PHE QD 34 no 100.0 39.1 0.103 0.263 0.160 14 11 no 0.351 0 0
1 46 PHE QE 51 no 100.0 17.7 0.042 0.240 0.197 11 6 no 0.322 0 0
1 48 TYR QB 28 no 100.0 94.0 5.745 6.110 0.365 15 6 yes 1.470 1 2
1 48 TYR QD 22 no 100.0 97.8 33.455 34.193 0.737 17 11 no 0.322 0 0
1 48 TYR QE 113 no 100.0 100.0 2.609 2.609 0.000 4 1 no 0.000 0 0
1 53 LYS QE 150 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 LYS QG 107 yes 100.0 70.8 6.428 9.074 2.646 5 3 yes 1.240 1 2
1 54 ASN QB 53 yes 100.0 100.0 1.880 1.880 0.000 10 1 no 0.000 0 0
1 55 LYS QB 86 no 100.0 100.0 0.038 0.038 0.000 7 2 no 0.000 0 0
1 55 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 55 LYS QE 119 no 100.0 100.0 0.030 0.030 0.000 4 2 no 0.000 0 0
1 55 LYS QG 128 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.000 0 0
1 56 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 ILE QG 18 yes 100.0 42.8 4.415 10.317 5.902 17 4 yes 1.118 1 2
1 59 TRP QB 17 no 100.0 50.0 0.233 0.466 0.233 17 4 no 0.000 0 0
1 60 LYS QB 68 no 100.0 100.0 0.069 0.069 0.000 8 1 no 0.000 0 0
1 60 LYS QD 58 no 100.0 81.5 3.749 4.601 0.852 10 4 yes 0.626 0 1
1 60 LYS QE 80 yes 100.0 80.5 2.190 2.722 0.532 7 1 yes 0.729 0 1
1 60 LYS QG 64 yes 100.0 100.0 0.124 0.124 0.000 9 3 no 0.000 0 0
1 61 GLU QG 85 no 100.0 88.4 5.427 6.136 0.709 7 2 yes 0.562 0 1
1 62 GLU QG 63 yes 100.0 89.9 14.623 16.268 1.644 9 3 yes 0.919 0 2
1 64 LEU QD 1 yes 100.0 42.1 4.260 10.117 5.857 46 14 yes 1.123 1 3
1 65 MET QG 40 yes 100.0 100.0 0.672 0.672 0.000 12 0 no 0.000 0 0
1 66 GLU QB 24 no 100.0 99.9 2.818 2.820 0.002 16 7 no 0.119 0 0
1 66 GLU QG 74 no 100.0 0.6 0.004 0.600 0.596 8 3 yes 0.775 0 1
1 67 TYR QB 7 no 100.0 56.0 9.428 16.846 7.418 25 7 no 0.168 0 0
1 67 TYR QD 38 no 100.0 87.0 37.260 42.821 5.561 13 6 no 0.010 0 0
1 67 TYR QE 36 no 100.0 98.4 20.251 20.571 0.320 13 4 yes 0.566 0 1
1 68 LEU QD 8 no 100.0 69.7 8.248 11.831 3.583 24 6 yes 1.438 1 3
1 69 GLU QB 71 no 100.0 98.7 3.295 3.337 0.042 8 2 no 0.119 0 0
1 69 GLU QG 92 yes 100.0 98.9 0.455 0.461 0.005 6 1 no 0.071 0 0
1 70 ASN QB 62 no 100.0 84.2 2.840 3.373 0.534 9 3 yes 0.507 0 1
1 71 PRO QB 42 no 100.0 100.0 2.599 2.599 0.000 12 3 no 0.000 0 0
1 71 PRO QD 73 no 100.0 86.6 1.665 1.923 0.257 8 3 no 0.055 0 0
1 71 PRO QG 39 no 100.0 53.3 2.376 4.455 2.079 13 7 yes 1.326 1 1
1 72 LYS QB 93 no 100.0 99.3 2.407 2.422 0.016 6 2 no 0.094 0 0
1 72 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 72 LYS QG 112 yes 100.0 77.4 3.506 4.533 1.026 4 1 yes 1.013 1 1
1 73 LYS QB 70 no 100.0 100.0 3.239 3.240 0.001 8 2 no 0.037 0 0
1 73 LYS QE 149 no 100.0 100.0 0.213 0.213 0.000 1 1 no 0.000 0 0
1 73 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QB 23 no 100.0 91.8 0.633 0.689 0.056 16 6 no 0.237 0 0
1 74 TYR QD 43 yes 100.0 66.9 7.656 11.440 3.785 12 6 no 0.000 0 0
1 74 TYR QE 50 yes 100.0 99.9 21.575 21.589 0.014 11 6 no 0.119 0 0
1 75 ILE QG 57 yes 100.0 78.0 3.777 4.841 1.064 10 4 yes 0.803 0 2
1 76 PRO QB 141 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 76 PRO QD 90 no 100.0 100.0 0.589 0.589 0.000 6 0 no 0.000 0 0
1 76 PRO QG 148 no 100.0 77.0 2.158 2.803 0.645 1 1 no 0.398 0 0
1 77 GLY QA 97 yes 100.0 24.1 0.257 1.068 0.811 5 0 yes 0.845 0 1
1 79 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 79 LYS QD 127 yes 100.0 83.0 1.033 1.245 0.212 3 1 no 0.460 0 0
1 79 LYS QE 135 no 100.0 81.0 1.233 1.523 0.290 2 1 yes 0.538 0 1
1 79 LYS QG 126 no 100.0 100.0 0.003 0.003 0.000 3 1 no 0.000 0 0
1 80 MET QB 13 no 100.0 0.0 0.000 0.000 0.000 19 7 no 0.000 0 0
1 80 MET QG 9 no 100.0 0.0 0.000 0.966 0.966 24 10 no 0.000 0 0
1 82 PHE QB 49 no 100.0 78.3 0.033 0.043 0.009 11 6 no 0.196 0 0
1 82 PHE QD 27 yes 100.0 81.7 15.896 19.464 3.568 15 6 no 0.196 0 0
1 82 PHE QE 44 yes 100.0 85.5 11.293 13.213 1.920 12 7 yes 1.138 1 1
1 84 GLY QA 91 yes 100.0 100.0 0.132 0.132 0.000 6 1 no 0.000 0 0
1 85 ILE QG 19 no 100.0 51.8 11.010 21.259 10.249 17 7 yes 1.251 1 3
1 86 LYS QD 134 no 100.0 94.1 0.673 0.715 0.042 2 1 no 0.187 0 0
1 86 LYS QG 133 yes 100.0 67.4 1.312 1.947 0.635 2 1 yes 0.792 0 1
1 87 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 87 LYS QE 131 yes 100.0 100.0 0.329 0.329 0.000 2 1 no 0.000 0 0
1 87 LYS QG 140 no 100.0 100.0 0.139 0.139 0.000 1 0 no 0.000 0 0
1 88 LYS QG 121 yes 100.0 90.0 1.224 1.360 0.136 3 0 no 0.368 0 0
1 90 GLU QB 95 no 100.0 99.6 1.487 1.493 0.006 6 3 no 0.077 0 0
1 90 GLU QG 118 yes 100.0 91.3 0.430 0.471 0.041 4 2 no 0.202 0 0
1 91 ARG QD 16 no 100.0 26.0 1.485 5.702 4.216 17 4 yes 1.659 3 3
1 92 GLU QG 55 yes 100.0 25.3 4.172 16.490 12.318 10 2 yes 2.210 4 4
1 93 ASP QB 11 no 100.0 77.8 7.144 9.187 2.043 20 3 yes 1.275 1 2
1 94 LEU QD 31 no 100.0 100.0 1.923 1.923 0.000 14 7 no 0.000 0 0
1 95 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 97 TYR QB 15 no 100.0 100.0 0.363 0.363 0.000 18 6 no 0.000 0 0
1 97 TYR QD 21 no 100.0 60.5 2.483 4.104 1.621 17 10 yes 1.273 1 1
1 97 TYR QE 14 no 100.0 99.9 2.184 2.187 0.002 19 16 no 0.047 0 0
1 98 LEU QD 2 no 100.0 100.0 0.167 0.167 0.000 34 17 no 0.000 0 0
1 99 LYS QB 41 no 100.0 98.7 0.778 0.788 0.010 12 3 no 0.420 0 0
1 99 LYS QE 125 no 100.0 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 99 LYS QG 47 yes 100.0 14.9 0.469 3.152 2.683 11 4 yes 1.461 1 2
1 100 LYS QD 103 no 100.0 77.7 0.311 0.401 0.090 5 2 no 0.215 0 0
1 100 LYS QE 139 no 100.0 100.0 0.089 0.089 0.000 1 0 no 0.298 0 0
1 100 LYS QG 100 yes 100.0 77.7 0.328 0.422 0.094 5 1 no 0.218 0 0
1 103 ASN QB 52 no 100.0 82.2 2.378 2.893 0.515 10 0 yes 0.571 0 1
1 103 ASN QD 79 no 100.0 50.2 3.675 7.317 3.642 7 1 yes 1.908 1 1
1 104 GLU QB 89 yes 100.0 81.4 4.614 5.665 1.051 6 0 yes 0.996 0 1
1 104 GLU QG 124 no 100.0 31.1 1.647 5.294 3.646 3 1 yes 1.363 1 1
stop_
save_