Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528320 | 2lmg RC | 18115 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 30.1
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 21.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.187
_Stereo_assign_list.Total_e_high_states 428.700
_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 SER QB 108 yes 75.0 41.0 0.126 0.307 0.181 4 1 no 0.741 0 4
1 4 LYS QB 54 no 100.0 98.9 1.063 1.074 0.012 9 3 no 0.153 0 0
1 4 LYS QD 110 no 100.0 91.9 0.136 0.147 0.012 4 2 no 0.153 0 0
1 4 LYS QE 98 no 40.0 35.7 0.325 0.911 0.585 5 4 no 0.888 0 21
1 4 LYS QG 97 no 75.0 66.5 1.264 1.901 0.637 5 3 yes 1.129 9 12
1 5 ASN QB 78 yes 85.0 63.6 2.382 3.746 1.364 7 3 yes 1.029 1 4
1 5 ASN QD 119 yes 100.0 92.3 1.114 1.208 0.093 3 2 no 0.139 0 0
1 7 LEU QB 46 no 100.0 100.0 0.003 0.003 0.000 10 3 no 0.065 0 0
1 7 LEU QD 20 no 100.0 97.6 2.427 2.487 0.060 16 11 no 0.364 0 0
1 8 GLU QB 92 no 60.0 52.5 0.131 0.250 0.119 5 1 no 0.564 0 4
1 8 GLU QG 38 no 100.0 97.1 0.986 1.016 0.030 11 4 no 0.195 0 0
1 9 SER QB 75 yes 75.0 11.4 0.251 2.209 1.958 7 2 yes 2.551 4 11
1 10 TYR QB 35 no 100.0 100.0 0.001 0.001 0.000 12 3 no 0.097 0 0
1 10 TYR QD 66 no 100.0 100.0 12.763 12.764 0.001 8 3 no 0.063 0 0
1 10 TYR QE 95 no 100.0 100.0 16.614 16.618 0.004 5 2 no 0.103 0 0
1 12 PHE QB 94 yes 100.0 99.5 2.094 2.105 0.011 5 2 no 0.117 0 0
1 12 PHE QD 80 no 100.0 95.1 18.814 19.788 0.973 7 4 no 0.135 0 0
1 12 PHE QE 129 no 100.0 100.0 12.359 12.359 0.000 2 1 no 0.000 0 0
1 13 ASN QB 23 yes 85.0 69.1 0.767 1.111 0.344 15 5 yes 0.945 0 11
1 13 ASN QD 99 yes 75.0 23.0 0.174 0.757 0.583 5 5 no 0.984 0 2
1 14 MET QB 45 yes 100.0 99.9 1.314 1.316 0.001 10 3 no 0.054 0 0
1 14 MET QG 84 no 95.0 85.7 0.131 0.153 0.022 6 1 no 0.408 0 0
1 15 LYS QB 26 yes 100.0 69.5 3.327 4.786 1.459 14 6 no 0.311 0 0
1 15 LYS QD 40 yes 100.0 99.2 5.993 6.042 0.049 11 6 no 0.692 0 2
1 15 LYS QE 79 yes 100.0 99.7 4.860 4.876 0.017 7 4 no 0.141 0 0
1 15 LYS QG 77 yes 100.0 79.3 3.743 4.719 0.977 7 3 no 0.000 0 0
1 16 SER QB 91 no 40.0 39.5 0.261 0.660 0.399 5 1 no 0.310 0 0
1 18 VAL QG 16 no 100.0 98.9 18.788 18.988 0.200 17 7 yes 1.219 2 5
1 19 GLU QB 61 yes 100.0 99.1 2.615 2.638 0.023 8 1 no 0.142 0 0
1 19 GLU QG 56 yes 85.0 38.3 0.506 1.322 0.816 9 4 yes 0.696 0 33
1 20 ASP QB 18 no 100.0 98.0 0.423 0.431 0.009 16 3 no 0.157 0 0
1 21 GLU QB 107 no 45.0 28.9 0.119 0.410 0.292 4 1 no 0.766 0 2
1 21 GLU QG 103 yes 80.0 73.5 0.287 0.391 0.104 4 0 yes 1.063 1 3
1 22 GLY QA 117 no 90.0 99.9 1.700 1.702 0.002 3 1 no 0.000 0 0
1 23 LEU QB 44 yes 100.0 99.7 2.126 2.133 0.007 10 3 no 0.197 0 0
1 23 LEU QD 12 no 100.0 98.3 34.336 34.917 0.581 18 9 yes 1.122 8 9
1 24 LYS QB 115 no 100.0 97.3 0.292 0.300 0.008 3 0 no 0.401 0 0
1 24 LYS QD 133 no 40.0 27.8 0.008 0.028 0.020 1 1 no 0.000 0 0
1 24 LYS QE 132 no 15.0 100.0 0.017 0.017 0.000 1 1 no 0.000 0 0
1 24 LYS QG 55 no 90.0 88.8 2.351 2.648 0.297 9 4 yes 1.141 1 8
1 25 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 57 no 95.0 15.4 0.043 0.278 0.235 9 5 no 0.000 0 0
1 26 LYS QD 112 no 60.0 76.6 0.625 0.817 0.191 4 3 yes 1.090 6 9
1 26 LYS QE 111 no 65.0 53.8 0.764 1.420 0.657 4 3 yes 1.618 5 30
1 26 LYS QG 49 no 70.0 24.5 0.228 0.931 0.702 10 7 yes 1.100 5 11
1 27 ILE QG 25 no 100.0 95.9 0.158 0.165 0.007 14 4 no 0.085 0 0
1 28 SER QB 102 no 75.0 49.9 0.012 0.024 0.012 4 0 no 0.224 0 0
1 29 GLU QB 106 no 55.0 21.7 0.084 0.387 0.303 4 1 yes 0.836 0 11
1 29 GLU QG 105 no 65.0 45.2 0.757 1.674 0.917 4 1 yes 1.676 14 20
1 31 ASP QB 3 yes 100.0 99.9 2.177 2.180 0.003 25 6 no 0.099 0 0
1 32 LYS QB 28 yes 100.0 95.9 1.801 1.879 0.078 13 3 no 0.452 0 0
1 32 LYS QD 116 no 75.0 68.7 0.016 0.023 0.007 3 1 no 0.000 0 0
1 32 LYS QE 69 no 40.0 36.0 0.284 0.789 0.505 8 6 yes 1.144 2 8
1 32 LYS QG 65 yes 95.0 87.4 0.317 0.363 0.046 8 3 no 0.597 0 2
1 33 LYS QB 90 yes 95.0 94.6 2.001 2.116 0.115 5 1 no 0.984 0 3
1 33 LYS QD 114 no 75.0 70.4 1.719 2.441 0.722 3 0 yes 1.761 4 10
1 33 LYS QE 131 no 70.0 5.2 0.003 0.066 0.063 1 1 no 0.683 0 2
1 33 LYS QG 125 no 5.0 98.8 0.001 0.001 0.000 2 0 no 0.018 0 0
1 34 LYS QB 48 yes 100.0 73.8 2.638 3.575 0.937 10 4 no 0.160 0 0
1 34 LYS QD 118 yes 100.0 99.3 0.928 0.934 0.007 3 2 no 0.160 0 0
1 34 LYS QE 81 no 35.0 41.4 0.308 0.743 0.435 7 5 yes 1.277 4 14
1 34 LYS QG 47 no 100.0 56.7 0.008 0.014 0.006 10 4 no 0.162 0 0
1 35 VAL QG 4 no 100.0 100.0 8.061 8.063 0.002 23 10 no 0.026 0 0
1 36 LEU QB 37 yes 100.0 93.4 0.190 0.203 0.013 11 2 no 0.188 0 0
1 36 LEU QD 14 no 100.0 95.6 29.312 30.668 1.356 18 10 no 0.057 0 0
1 37 ASP QB 71 no 100.0 94.2 0.041 0.043 0.003 7 0 no 0.107 0 0
1 38 LYS QB 68 no 100.0 100.0 0.072 0.072 0.000 8 4 no 0.000 0 0
1 38 LYS QD 31 no 100.0 92.9 0.082 0.088 0.006 13 10 no 0.380 0 0
1 38 LYS QE 7 no 100.0 97.6 2.358 2.416 0.058 20 16 no 0.215 0 0
1 38 LYS QG 59 no 100.0 92.9 0.238 0.256 0.018 9 6 no 0.127 0 0
1 39 CYS QB 15 no 90.0 8.5 0.213 2.499 2.285 17 6 no 0.692 0 2
1 40 GLN QB 34 no 100.0 99.7 4.298 4.310 0.012 12 3 no 0.226 0 0
1 40 GLN QE 86 no 100.0 89.1 0.032 0.036 0.004 6 3 no 0.675 0 1
1 40 GLN QG 67 yes 100.0 100.0 1.698 1.698 0.000 8 4 no 0.051 0 0
1 41 GLU QB 83 no 35.0 88.9 0.595 0.669 0.074 6 0 yes 1.366 7 7
1 41 GLU QG 124 no 35.0 20.2 0.001 0.007 0.005 2 0 no 0.230 0 0
1 42 VAL QG 8 no 100.0 99.5 11.883 11.946 0.063 19 6 no 0.364 0 0
1 43 ILE QG 17 yes 100.0 99.5 1.938 1.948 0.010 16 1 no 0.135 0 0
1 44 SER QB 113 no 30.0 17.4 0.012 0.070 0.058 3 0 no 0.481 0 0
1 45 TRP QB 33 no 100.0 100.0 0.443 0.443 0.000 12 0 no 0.000 0 0
1 46 LEU QB 22 yes 100.0 100.0 2.239 2.239 0.000 15 4 no 0.010 0 0
1 46 LEU QD 2 no 100.0 91.9 11.660 12.690 1.030 28 11 no 0.888 0 12
1 47 ASP QB 32 no 100.0 100.0 0.273 0.273 0.000 12 0 no 0.000 0 0
1 49 ASN QB 70 no 90.0 86.0 0.634 0.737 0.103 7 0 no 0.900 0 3
1 51 LEU QB 63 no 100.0 99.4 0.748 0.752 0.005 8 2 no 0.073 0 0
1 51 LEU QD 50 no 100.0 100.0 0.006 0.006 0.000 9 2 no 0.219 0 0
1 53 GLU QB 60 yes 100.0 97.8 0.221 0.226 0.005 8 1 no 0.183 0 0
1 53 GLU QG 128 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.052 0 0
1 54 LYS QB 64 no 90.0 87.0 0.378 0.434 0.057 8 3 no 0.641 0 2
1 54 LYS QD 127 no 75.0 56.6 0.049 0.087 0.038 2 1 no 0.000 0 0
1 54 LYS QE 121 no 65.0 9.5 0.091 0.953 0.862 3 3 no 0.980 0 6
1 54 LYS QG 39 no 65.0 12.0 0.130 1.087 0.957 11 5 yes 1.323 9 12
1 55 ASP QB 93 no 50.0 78.6 0.781 0.993 0.213 5 2 no 0.393 0 0
1 56 GLU QB 43 yes 85.0 98.6 1.024 1.038 0.014 10 0 no 0.249 0 0
1 56 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PHE QB 62 yes 100.0 78.4 6.036 7.696 1.660 8 2 no 0.938 0 4
1 57 PHE QD 53 no 100.0 100.0 11.915 11.915 0.001 9 3 no 0.066 0 0
1 57 PHE QE 76 no 100.0 99.7 52.130 52.275 0.145 7 3 yes 1.047 1 4
1 58 GLU QB 74 no 100.0 95.0 3.892 4.099 0.207 7 2 yes 1.114 1 6
1 58 GLU QG 89 yes 75.0 76.9 1.415 1.840 0.425 5 1 yes 1.295 4 9
1 59 HIS QB 88 no 70.0 70.3 1.132 1.611 0.479 5 0 yes 1.757 13 19
1 60 LYS QB 13 no 100.0 92.5 0.992 1.072 0.080 18 10 no 0.621 0 2
1 60 LYS QD 27 no 70.0 56.2 0.758 1.348 0.590 14 11 yes 1.498 14 14
1 60 LYS QE 41 no 25.0 21.7 0.033 0.152 0.119 11 9 no 0.621 0 2
1 60 LYS QG 9 no 100.0 99.8 0.027 0.027 0.000 19 15 no 0.248 0 0
1 61 ARG QB 19 no 100.0 99.7 0.502 0.503 0.002 16 9 no 0.098 0 0
1 61 ARG QD 24 no 90.0 86.5 1.021 1.181 0.160 15 8 yes 1.210 2 3
1 61 ARG QG 30 no 100.0 100.0 0.718 0.718 0.000 13 9 no 0.000 0 0
1 62 LYS QB 85 yes 100.0 89.4 1.495 1.672 0.178 6 2 no 0.892 0 3
1 62 LYS QD 104 no 45.0 54.4 0.521 0.959 0.437 4 1 yes 1.359 8 12
1 62 LYS QE 120 yes 80.0 50.7 0.258 0.509 0.251 3 3 no 0.892 0 3
1 62 LYS QG 109 yes 100.0 99.5 1.991 2.001 0.010 4 2 no 0.086 0 0
1 63 GLU QB 52 yes 100.0 98.7 0.424 0.430 0.006 9 3 no 0.149 0 0
1 63 GLU QG 100 no 55.0 48.8 0.185 0.379 0.194 4 0 no 0.923 0 6
1 64 LEU QB 10 no 100.0 100.0 2.198 2.198 0.000 18 6 no 0.025 0 0
1 64 LEU QD 6 no 100.0 100.0 13.006 13.006 0.000 20 11 no 0.020 0 0
1 65 GLU QB 87 no 60.0 16.2 0.109 0.676 0.566 5 0 yes 1.149 2 16
1 65 GLU QG 130 no 60.0 32.2 0.007 0.023 0.016 1 0 no 0.289 0 0
1 66 GLN QB 96 yes 100.0 99.9 1.942 1.944 0.003 5 3 no 0.103 0 0
1 66 GLN QG 73 no 100.0 94.0 0.171 0.182 0.011 7 2 no 0.225 0 0
1 67 VAL QG 1 no 100.0 98.5 8.671 8.804 0.133 30 14 no 0.000 0 0
1 68 CYS QB 11 yes 100.0 79.4 1.832 2.307 0.475 18 9 no 0.143 0 0
1 69 ASN QB 29 no 100.0 98.9 0.514 0.520 0.006 13 8 no 0.138 0 0
1 69 ASN QD 82 yes 100.0 80.8 7.893 9.771 1.878 7 7 no 0.103 0 0
1 70 PRO QB 58 yes 100.0 100.0 0.612 0.612 0.000 9 6 no 0.000 0 0
1 70 PRO QD 5 yes 100.0 89.4 4.595 5.143 0.548 22 13 yes 1.584 7 7
1 70 PRO QG 36 no 100.0 88.6 6.447 7.273 0.826 12 8 no 0.075 0 0
1 71 ILE QG 42 no 100.0 99.1 1.546 1.559 0.013 10 0 no 0.124 0 0
1 72 ILE QG 21 yes 100.0 99.9 1.750 1.752 0.002 15 4 no 0.064 0 0
1 73 SER QB 123 no 65.0 4.5 0.003 0.056 0.053 2 0 no 0.329 0 0
1 74 GLY QA 122 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 75 LEU QB 72 no 100.0 99.1 0.800 0.807 0.007 7 2 no 0.122 0 0
1 75 LEU QD 51 no 95.0 94.4 4.406 4.669 0.262 9 3 yes 2.170 1 2
stop_
save_