Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386284 | 1lg4 RC | 5145 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lg4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 11.8
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 19.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 69.766
_Stereo_assign_list.Total_e_high_states 236.362
_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 30 GLU QB 62 no 100.0 99.3 0.235 0.237 0.002 8 0 no 0.103 0 0
1 31 ASN QB 79 no 50.0 15.6 0.011 0.068 0.058 7 2 no 0.478 0 0
1 31 ASN QD 131 no 100.0 97.4 0.260 0.267 0.007 2 2 no 0.236 0 0
1 32 ARG QB 12 yes 80.0 61.7 0.184 0.298 0.114 16 6 no 0.707 0 4
1 32 ARG QG 59 no 100.0 92.8 0.221 0.238 0.017 9 4 no 0.271 0 0
1 33 PRO QB 52 no 50.0 77.9 0.034 0.044 0.010 9 0 no 0.199 0 0
1 33 PRO QD 61 no 100.0 95.9 0.215 0.224 0.009 9 6 no 0.271 0 0
1 33 PRO QG 74 no 100.0 89.0 0.072 0.081 0.009 7 0 no 0.094 0 0
1 34 GLY QA 25 no 100.0 99.7 2.554 2.560 0.007 12 0 no 0.101 0 0
1 36 PHE QB 121 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.176 0 0
1 37 ILE QG 64 no 100.0 99.9 0.739 0.739 0.000 8 1 no 0.063 0 0
1 38 LYS QB 78 no 50.0 35.3 0.901 2.556 1.654 7 1 yes 1.673 12 25
1 38 LYS QD 109 yes 80.0 75.8 0.380 0.501 0.121 4 0 no 0.967 0 5
1 38 LYS QE 125 no 45.0 96.1 0.581 0.605 0.023 3 2 no 0.598 0 1
1 38 LYS QG 55 no 95.0 92.8 0.187 0.202 0.015 9 3 no 0.276 0 0
1 39 GLN QB 96 yes 100.0 91.7 0.340 0.371 0.031 6 2 no 0.093 0 0
1 39 GLN QE 124 no 100.0 100.0 0.032 0.032 0.000 3 1 no 0.346 0 0
1 39 GLN QG 95 yes 95.0 92.2 0.734 0.796 0.062 6 2 no 0.346 0 0
1 41 ARG QB 47 no 100.0 65.7 1.078 1.641 0.563 10 4 no 0.089 0 0
1 41 ARG QD 100 no 65.0 29.8 0.104 0.348 0.244 6 5 no 0.645 0 4
1 41 ARG QG 23 yes 75.0 79.5 5.958 7.494 1.536 13 6 yes 1.259 3 9
1 42 LYS QB 39 no 100.0 94.4 0.131 0.139 0.008 11 7 no 0.263 0 0
1 42 LYS QD 29 no 60.0 40.1 0.394 0.983 0.588 12 5 no 0.434 0 0
1 42 LYS QE 46 no 80.0 36.0 0.067 0.185 0.118 10 4 no 0.773 0 4
1 42 LYS QG 54 no 100.0 95.3 0.166 0.174 0.008 9 2 no 0.124 0 0
1 43 LEU QB 45 no 75.0 57.0 0.086 0.151 0.065 10 4 no 0.560 0 5
1 43 LEU QD 9 no 65.0 27.4 0.546 1.989 1.444 24 12 yes 1.612 17 38
1 44 ASP QB 108 no 90.0 47.0 0.005 0.010 0.005 4 0 no 0.206 0 0
1 45 ILE QG 19 no 85.0 72.4 1.478 2.042 0.564 13 2 no 0.137 0 0
1 46 ASP QB 129 no 95.0 58.0 0.003 0.005 0.002 2 0 no 0.160 0 0
1 47 PHE QB 77 no 90.0 99.9 0.608 0.608 0.001 7 1 no 0.000 0 0
1 48 GLY QA 90 yes 100.0 99.9 0.574 0.574 0.001 6 0 no 0.070 0 0
1 50 GLU QG 16 yes 75.0 85.7 0.225 0.262 0.037 14 4 no 0.508 0 1
1 52 ASN QB 67 no 60.0 27.0 0.271 1.004 0.732 8 2 yes 1.402 8 8
1 52 ASN QD 66 no 45.0 9.3 0.124 1.334 1.209 8 2 yes 1.647 12 13
1 53 ARG QB 20 no 100.0 99.2 2.354 2.372 0.018 13 3 no 0.121 0 0
1 53 ARG QD 94 no 90.0 82.6 0.004 0.004 0.001 6 2 no 0.119 0 0
1 53 ARG QG 63 no 90.0 81.7 0.038 0.046 0.008 8 1 no 0.268 0 0
1 54 TYR QB 50 no 100.0 86.7 0.298 0.343 0.046 10 5 no 0.000 0 0
1 55 TYR QB 27 no 100.0 99.2 1.322 1.333 0.010 12 2 no 0.105 0 0
1 56 GLU QB 53 no 70.0 98.2 0.165 0.168 0.003 9 1 no 0.109 0 0
1 56 GLU QG 28 yes 75.0 55.4 0.733 1.323 0.590 12 3 yes 1.578 6 8
1 58 ASN QB 105 no 100.0 99.8 1.381 1.384 0.003 5 1 no 0.096 0 0
1 58 ASN QD 76 no 100.0 99.4 1.757 1.768 0.011 7 1 no 0.115 0 0
1 59 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 TRP QB 120 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.058 0 0
1 61 GLN QB 70 no 100.0 99.8 0.360 0.361 0.001 8 3 no 0.079 0 0
1 61 GLN QE 83 no 90.0 99.8 0.504 0.505 0.001 7 3 no 0.060 0 0
1 61 GLN QG 11 no 100.0 99.7 3.554 3.564 0.010 18 6 no 0.090 0 0
1 62 PHE QB 51 no 95.0 79.9 1.772 2.218 0.446 10 7 no 0.068 0 0
1 63 PRO QB 136 no 100.0 71.3 2.673 3.748 1.076 1 1 no 0.000 0 0
1 63 PRO QD 38 no 100.0 95.9 1.652 1.724 0.071 11 7 no 0.000 0 0
1 65 GLY QA 49 no 100.0 87.7 0.996 1.136 0.140 10 5 no 0.079 0 0
1 66 ILE QG 37 no 90.0 28.6 1.085 3.791 2.706 11 5 no 0.455 0 0
1 67 HIS QB 107 no 85.0 99.8 0.343 0.343 0.001 4 0 no 0.097 0 0
1 68 TYR QB 119 no 100.0 99.8 1.057 1.059 0.002 3 0 no 0.090 0 0
1 69 ASN QB 123 no 45.0 39.8 0.241 0.607 0.366 3 1 yes 1.622 2 2
1 69 ASN QD 135 yes 100.0 99.1 0.121 0.122 0.001 1 1 no 0.000 0 0
1 70 GLY QA 122 no 85.0 81.7 1.258 1.540 0.282 3 1 yes 1.238 1 4
1 71 CYS QB 113 no 65.0 87.5 0.100 0.115 0.014 4 1 yes 1.023 1 3
1 72 SER QB 103 no 60.0 25.9 0.075 0.290 0.215 5 0 yes 1.376 2 3
1 73 GLU QB 36 yes 85.0 95.7 0.178 0.186 0.008 11 4 no 0.139 0 0
1 75 ASN QD 102 no 75.0 28.6 0.028 0.096 0.069 5 0 no 0.686 0 4
1 76 VAL QG 8 no 55.0 46.3 3.775 8.147 4.372 29 7 yes 1.901 42 58
1 78 LYS QB 128 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 78 LYS QE 114 no 85.0 4.8 0.034 0.702 0.669 4 4 no 0.000 0 0
1 78 LYS QG 69 no 100.0 82.3 3.319 4.035 0.716 8 3 no 0.105 0 0
1 79 GLU QB 34 no 70.0 65.2 0.179 0.275 0.096 11 3 yes 0.546 0 12
1 79 GLU QG 82 no 70.0 11.8 0.031 0.261 0.230 7 3 no 0.314 0 0
1 81 PHE QB 85 no 95.0 89.7 1.103 1.229 0.126 7 4 no 0.083 0 0
1 82 VAL QG 5 no 70.0 53.2 9.661 18.151 8.490 38 14 yes 2.393 54 88
1 84 GLY QA 99 no 100.0 99.9 2.850 2.852 0.002 6 4 no 0.072 0 0
1 85 CYS QB 26 no 75.0 86.7 1.035 1.194 0.159 12 1 yes 1.167 1 2
1 86 ILE QG 44 no 100.0 72.0 2.401 3.336 0.935 10 3 no 0.086 0 0
1 87 ASN QB 58 no 100.0 99.9 1.798 1.800 0.002 9 4 no 0.086 0 0
1 87 ASN QD 57 no 100.0 99.5 2.006 2.017 0.011 9 4 no 0.117 0 0
1 90 GLN QE 89 no 95.0 99.4 0.637 0.641 0.004 6 0 no 0.105 0 0
1 90 GLN QG 73 yes 100.0 99.6 1.223 1.228 0.005 7 0 no 0.087 0 0
1 93 ASN QB 101 no 80.0 4.0 0.001 0.018 0.017 5 0 no 0.315 0 0
1 93 ASN QD 40 yes 85.0 89.8 3.625 4.035 0.410 10 0 yes 1.088 4 9
1 94 GLN QB 91 no 100.0 99.0 0.776 0.783 0.008 6 1 no 0.089 0 0
1 94 GLN QE 93 yes 100.0 99.2 0.235 0.237 0.002 6 2 no 0.086 0 0
1 94 GLN QG 18 no 95.0 93.2 1.205 1.293 0.088 13 2 no 0.646 0 2
1 95 GLY QA 112 no 100.0 99.9 0.798 0.798 0.001 4 1 no 0.070 0 0
1 96 GLU QG 33 no 80.0 67.8 0.207 0.305 0.098 11 3 no 0.572 0 2
1 97 PHE QB 118 no 95.0 100.0 0.648 0.648 0.000 3 0 no 0.000 0 0
1 98 GLN QB 84 no 80.0 78.5 0.016 0.021 0.004 7 4 no 0.172 0 0
1 98 GLN QE 126 no 100.0 97.7 0.208 0.213 0.005 3 3 no 0.238 0 0
1 98 GLN QG 60 no 30.0 37.2 0.025 0.068 0.043 9 5 no 0.610 0 2
1 99 LYS QB 30 no 70.0 86.2 0.712 0.825 0.114 12 6 yes 1.068 2 24
1 99 LYS QG 43 no 85.0 58.3 0.035 0.059 0.025 10 3 no 0.395 0 0
1 100 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QD 48 no 95.0 69.8 0.548 0.785 0.237 10 5 no 0.395 0 0
1 100 PRO QG 117 no 55.0 61.2 0.012 0.020 0.008 3 0 no 0.301 0 0
1 101 ASP QB 116 no 95.0 97.9 0.000 0.000 0.000 3 0 no 0.035 0 0
1 102 ASN QB 111 no 10.0 33.0 0.001 0.002 0.002 4 1 no 0.104 0 0
1 102 ASN QD 134 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.104 0 0
1 103 LYS QB 32 yes 100.0 93.6 2.037 2.176 0.139 11 2 no 0.116 0 0
1 103 LYS QG 31 no 40.0 24.7 0.054 0.218 0.164 11 1 no 0.299 0 0
1 104 LEU QB 22 no 100.0 99.8 1.356 1.359 0.003 13 5 no 0.120 0 0
1 104 LEU QD 1 no 95.0 92.3 6.858 7.429 0.571 47 21 yes 1.723 3 7
1 105 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 GLN QB 68 no 80.0 75.0 1.064 1.420 0.355 8 3 yes 1.312 4 6
1 106 GLN QE 133 no 100.0 100.0 0.031 0.031 0.000 1 1 no 0.425 0 0
1 106 GLN QG 35 no 75.0 64.1 0.186 0.289 0.104 11 4 no 0.591 0 2
1 107 GLN QB 14 no 100.0 99.8 4.407 4.417 0.010 15 7 no 0.114 0 0
1 107 GLN QE 71 yes 90.0 99.7 1.436 1.441 0.005 8 6 no 0.090 0 0
1 107 GLN QG 92 no 35.0 6.3 0.000 0.004 0.004 6 2 no 0.093 0 0
1 108 VAL QG 3 no 100.0 98.3 29.821 30.341 0.519 41 12 yes 1.204 5 6
1 109 LEU QB 13 no 100.0 99.6 2.780 2.791 0.011 15 4 no 0.110 0 0
1 109 LEU QD 4 no 60.0 22.0 2.146 9.755 7.609 40 15 yes 2.596 44 99
1 110 TRP QB 87 no 55.0 100.0 0.659 0.659 0.000 6 0 no 0.043 0 0
1 111 ARG QB 15 yes 95.0 96.4 0.293 0.304 0.011 14 4 no 0.429 0 0
1 111 ARG QD 81 no 90.0 77.8 0.160 0.205 0.046 7 3 no 0.685 0 1
1 111 ARG QG 42 no 50.0 83.6 0.021 0.025 0.004 10 2 no 0.429 0 0
1 112 LEU QB 10 no 80.0 51.7 1.433 2.771 1.339 22 8 no 0.575 0 1
1 112 LEU QD 6 no 70.0 77.2 2.844 3.683 0.839 38 15 yes 1.320 6 15
1 113 VAL QG 2 no 55.0 34.7 5.479 15.772 10.293 41 10 yes 2.619 82 189
1 114 GLN QB 72 no 100.0 99.9 1.046 1.047 0.001 7 0 no 0.076 0 0
1 114 GLN QE 132 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.117 0 0
1 114 GLN QG 41 no 100.0 89.0 3.582 4.027 0.444 10 2 no 0.117 0 0
1 115 GLU QG 21 no 95.0 48.3 2.511 5.196 2.685 13 4 no 0.108 0 0
1 116 LEU QB 24 no 90.0 12.9 0.363 2.821 2.458 13 7 no 0.628 0 6
1 116 LEU QD 7 no 70.0 47.7 4.829 10.123 5.294 38 20 yes 2.363 65 114
1 117 CYS QB 56 no 65.0 62.6 0.014 0.022 0.008 9 4 no 0.055 0 0
1 118 SER QB 97 no 25.0 67.5 0.160 0.236 0.077 6 3 no 0.000 0 0
1 119 LEU QB 98 no 95.0 96.7 0.612 0.633 0.021 6 4 no 0.092 0 0
1 119 LEU QD 17 no 70.0 68.9 3.344 4.853 1.509 14 7 yes 2.189 29 49
1 121 HIS QB 115 no 95.0 97.7 0.626 0.641 0.015 3 0 no 0.502 0 1
1 123 GLU QB 75 no 55.0 15.4 0.001 0.008 0.007 7 1 no 0.114 0 0
1 123 GLU QG 110 no 55.0 33.4 0.021 0.063 0.042 4 1 no 0.567 0 1
1 124 PHE QB 130 no 70.0 10.3 0.147 1.433 1.286 2 1 no 0.578 0 2
1 125 TRP QB 86 no 100.0 97.0 0.108 0.112 0.003 6 0 no 0.078 0 0
1 126 LEU QB 65 no 55.0 66.0 0.378 0.573 0.195 8 2 yes 1.264 1 4
1 126 LEU QD 80 no 80.0 68.1 3.107 4.559 1.452 7 3 yes 3.072 4 5
1 127 GLU QB 106 no 45.0 90.7 0.023 0.025 0.002 4 0 no 0.093 0 0
stop_
save_