Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549954 | 2lz0 RC | 18734 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lz0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 31.4
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 18.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 63.452
_Stereo_assign_list.Total_e_high_states 291.499
_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 HIS QB 118 no 15.0 3.5 0.000 0.002 0.002 3 0 no 0.128 0 0
1 4 GLU QB 100 no 95.0 99.9 0.004 0.004 0.000 5 0 no 0.257 0 0
1 5 GLY QA 117 no 75.0 19.3 0.000 0.003 0.002 3 0 no 0.082 0 0
1 6 GLU QB 103 no 70.0 87.8 0.127 0.144 0.018 5 1 no 0.690 0 4
1 7 PRO QB 78 yes 100.0 99.5 2.205 2.217 0.012 7 2 no 0.092 0 0
1 7 PRO QD 65 yes 75.0 72.0 0.205 0.284 0.080 8 2 no 0.690 0 3
1 9 VAL QG 12 no 50.0 49.1 3.321 6.761 3.440 17 5 yes 1.901 11 47
1 10 GLY QA 59 no 35.0 78.8 0.224 0.284 0.060 8 0 no 0.839 0 8
1 11 MET QG 89 no 75.0 32.8 0.003 0.010 0.007 6 0 no 0.209 0 0
1 12 ASP QB 47 yes 95.0 72.6 1.678 2.310 0.632 10 4 yes 1.590 4 13
1 13 LYS QB 58 no 100.0 99.7 1.391 1.395 0.004 8 0 no 0.091 0 0
1 13 LYS QD 121 no 45.0 96.0 0.366 0.382 0.015 1 0 no 0.490 0 0
1 13 LYS QG 73 no 70.0 19.5 0.374 1.922 1.548 7 1 yes 1.652 9 12
1 14 SER QB 109 no 60.0 32.5 0.094 0.289 0.195 4 0 yes 1.299 2 5
1 15 LEU QB 102 no 95.0 84.6 0.003 0.003 0.000 5 1 no 0.125 0 0
1 15 LEU QD 48 no 65.0 41.7 0.766 1.838 1.071 10 5 yes 2.153 8 20
1 16 PHE QB 19 no 100.0 96.0 2.976 3.102 0.126 14 3 no 0.476 0 0
1 16 PHE QD 91 yes 100.0 99.9 19.577 19.589 0.011 6 2 no 0.098 0 0
1 16 PHE QE 77 yes 100.0 99.4 12.274 12.352 0.079 7 2 no 0.107 0 0
1 18 GLY QA 116 no 100.0 99.6 0.562 0.564 0.002 3 0 no 0.081 0 0
1 19 ASN QB 29 yes 85.0 74.8 0.772 1.033 0.261 13 4 no 0.115 0 0
1 19 ASN QD 32 yes 100.0 99.5 0.571 0.574 0.003 12 3 no 0.118 0 0
1 22 ILE QG 61 no 100.0 98.9 0.968 0.979 0.011 8 1 no 0.297 0 0
1 23 ARG QB 76 yes 100.0 99.9 0.443 0.444 0.000 7 2 no 0.055 0 0
1 23 ARG QD 66 no 55.0 13.2 0.235 1.782 1.547 8 3 no 0.840 0 1
1 23 ARG QG 35 no 100.0 87.7 3.478 3.964 0.486 11 1 yes 1.459 5 8
1 24 GLU QB 88 no 95.0 99.3 0.249 0.251 0.002 6 0 no 0.083 0 0
1 25 ILE QG 60 yes 75.0 80.1 0.896 1.119 0.223 8 1 no 0.601 0 4
1 27 VAL QG 8 no 100.0 97.9 7.446 7.603 0.157 24 8 no 0.613 0 1
1 28 GLN QB 111 yes 85.0 97.2 0.634 0.653 0.019 4 2 no 0.434 0 0
1 28 GLN QE 99 yes 100.0 99.6 1.072 1.076 0.004 5 0 no 0.112 0 0
1 29 PRO QD 64 yes 100.0 49.5 0.634 1.280 0.646 8 2 no 0.434 0 0
1 29 PRO QG 30 yes 100.0 99.7 2.729 2.737 0.007 13 6 no 0.082 0 0
1 30 ASN QD 18 no 100.0 3.5 0.010 0.280 0.270 14 2 no 0.265 0 0
1 31 ILE QG 87 no 95.0 79.7 0.079 0.100 0.020 6 0 no 0.687 0 5
1 32 GLY QA 90 no 80.0 99.8 0.031 0.031 0.000 6 2 no 0.037 0 0
1 33 LEU QB 49 no 20.0 99.1 0.013 0.013 0.000 10 6 no 0.047 0 0
1 33 LEU QD 10 yes 85.0 88.6 6.550 7.390 0.840 24 11 yes 2.080 5 13
1 34 LEU QB 23 no 100.0 99.0 3.131 3.163 0.032 14 5 no 0.114 0 0
1 34 LEU QD 6 no 95.0 98.9 16.345 16.531 0.186 27 12 yes 1.024 1 1
1 35 TYR QB 54 no 100.0 68.9 0.327 0.474 0.147 9 3 no 0.095 0 0
1 36 ASP QB 110 yes 100.0 99.6 0.183 0.184 0.001 4 1 no 0.080 0 0
1 37 GLY QA 115 yes 100.0 98.4 0.123 0.125 0.002 3 0 no 0.081 0 0
1 38 MET QB 57 no 95.0 99.2 0.304 0.306 0.002 8 0 no 0.101 0 0
1 38 MET QG 51 no 55.0 72.3 0.240 0.332 0.092 9 1 no 0.669 0 1
1 39 PHE QB 53 yes 100.0 25.1 0.624 2.484 1.861 9 2 no 0.000 0 0
1 41 GLY QA 114 no 5.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 42 CYS QB 17 yes 85.0 70.7 0.319 0.452 0.132 15 6 no 0.518 0 1
1 45 LEU QB 25 no 40.0 64.9 0.121 0.186 0.065 14 7 no 0.907 0 5
1 45 LEU QD 3 no 45.0 10.4 2.209 21.311 19.102 32 13 yes 2.703 126 167
1 46 GLU QB 104 no 80.0 84.4 1.269 1.505 0.235 5 2 no 0.074 0 0
1 46 GLU QG 44 no 70.0 84.5 2.262 2.679 0.416 10 2 yes 2.798 16 25
1 47 LYS QB 43 no 20.0 93.5 0.011 0.011 0.001 10 1 no 0.102 0 0
1 47 LYS QD 101 no 80.0 99.4 1.781 1.791 0.011 5 1 no 0.285 0 0
1 47 LYS QE 106 no 60.0 17.9 0.512 2.859 2.348 5 4 no 0.892 0 6
1 47 LYS QG 46 no 70.0 42.2 0.112 0.265 0.153 10 4 yes 0.689 0 11
1 48 LEU QB 16 yes 85.0 96.1 1.077 1.121 0.044 15 4 no 0.665 0 1
1 48 LEU QD 5 yes 85.0 75.8 2.271 2.995 0.724 29 17 yes 1.378 4 11
1 49 ILE QG 28 no 100.0 99.5 3.013 3.028 0.016 13 4 no 0.285 0 0
1 50 LEU QB 33 yes 100.0 100.0 0.458 0.458 0.000 12 5 no 0.000 0 0
1 50 LEU QD 2 no 95.0 91.7 9.006 9.818 0.812 42 18 yes 2.356 6 10
1 52 GLY QA 56 no 80.0 65.0 0.005 0.007 0.003 9 4 no 0.242 0 0
1 53 GLU QB 86 no 80.0 82.7 0.061 0.073 0.013 6 0 no 0.319 0 0
1 53 GLU QG 98 no 80.0 89.1 1.212 1.360 0.148 5 0 no 0.855 0 4
1 54 ASP QB 36 yes 75.0 68.8 0.107 0.155 0.048 11 2 no 0.611 0 2
1 55 PRO QB 97 no 40.0 77.9 0.078 0.101 0.022 5 0 no 0.689 0 3
1 55 PRO QD 63 no 70.0 93.1 0.045 0.049 0.003 8 2 no 0.089 0 0
1 55 PRO QG 45 no 90.0 92.1 0.314 0.341 0.027 10 3 no 0.518 0 1
1 58 TYR QB 27 yes 100.0 90.8 0.554 0.610 0.056 13 3 no 0.083 0 0
1 59 SER QB 37 no 90.0 81.5 0.074 0.091 0.017 11 3 no 0.315 0 0
1 62 ASP QB 96 no 30.0 24.4 0.008 0.032 0.025 5 0 no 0.275 0 0
1 63 GLY QA 72 yes 100.0 95.4 2.656 2.785 0.129 7 1 no 0.357 0 0
1 64 LEU QB 21 no 100.0 99.9 3.620 3.624 0.004 14 4 no 0.098 0 0
1 64 LEU QD 9 no 60.0 24.3 1.500 6.170 4.670 24 10 yes 2.175 44 79
1 65 ARG QB 113 no 30.0 29.6 0.031 0.104 0.073 3 0 yes 1.073 1 1
1 65 ARG QG 70 yes 80.0 95.1 0.680 0.715 0.035 7 0 no 0.482 0 0
1 67 GLY QA 108 no 100.0 99.5 0.460 0.462 0.002 4 0 no 0.087 0 0
1 69 ASP QB 69 no 75.0 62.6 0.014 0.023 0.009 7 0 no 0.373 0 0
1 70 PHE QB 40 yes 100.0 99.6 3.496 3.511 0.015 11 4 no 0.124 0 0
1 71 LEU QB 75 no 100.0 98.0 0.161 0.164 0.003 7 2 no 0.087 0 0
1 71 LEU QD 7 no 50.0 15.2 1.846 12.115 10.269 26 15 yes 2.673 66 87
1 72 ILE QG 22 no 100.0 72.5 2.740 3.779 1.039 14 5 no 0.082 0 0
1 73 CYS QB 20 yes 100.0 99.9 5.246 5.250 0.004 14 4 no 0.077 0 0
1 74 VAL QG 1 no 100.0 97.3 47.342 48.664 1.321 47 16 no 0.154 0 0
1 75 PRO QB 85 yes 100.0 99.7 1.297 1.300 0.004 6 0 no 0.082 0 0
1 75 PRO QD 39 no 100.0 97.1 0.086 0.089 0.003 11 4 no 0.397 0 0
1 75 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 95 yes 100.0 98.5 0.179 0.181 0.003 5 0 no 0.078 0 0
1 76 GLU QG 68 no 75.0 78.2 0.026 0.033 0.007 7 0 no 0.464 0 0
1 77 GLU QB 107 yes 100.0 98.1 0.112 0.114 0.002 4 0 no 0.086 0 0
1 79 LEU QB 24 yes 100.0 99.9 1.595 1.598 0.002 14 7 no 0.071 0 0
1 79 LEU QD 4 yes 100.0 99.6 3.148 3.161 0.013 31 15 no 0.113 0 0
1 80 ASP QB 52 no 100.0 87.3 5.210 5.971 0.761 9 2 yes 1.697 8 9
1 81 ARG QB 62 no 60.0 93.5 0.027 0.029 0.002 8 2 no 0.093 0 0
1 81 ARG QD 74 no 55.0 1.7 0.002 0.138 0.135 7 2 yes 1.528 1 1
1 81 ARG QG 71 no 90.0 96.3 0.686 0.712 0.027 7 1 no 0.518 0 1
1 82 TYR QB 15 no 90.0 79.2 1.579 1.994 0.414 15 4 yes 1.370 4 6
1 83 ARG QB 67 no 100.0 99.2 0.372 0.375 0.003 7 0 no 0.086 0 0
1 83 ARG QG 84 yes 100.0 99.9 1.806 1.808 0.002 6 0 no 0.100 0 0
1 84 ARG QB 92 no 40.0 46.4 0.112 0.242 0.130 6 3 no 0.693 0 11
1 84 ARG QD 79 no 55.0 11.8 0.106 0.893 0.788 7 4 yes 1.326 5 9
1 84 ARG QG 83 no 70.0 42.4 0.133 0.313 0.181 6 0 no 0.959 0 8
1 85 ASP QB 13 no 100.0 99.9 3.917 3.922 0.005 16 2 no 0.090 0 0
1 86 TYR QB 82 no 100.0 99.6 1.116 1.120 0.004 6 0 no 0.088 0 0
1 87 PHE QB 94 no 100.0 100.0 1.195 1.195 0.000 5 0 no 0.000 0 0
1 89 GLN QB 38 yes 75.0 70.2 0.894 1.274 0.380 11 4 yes 1.098 3 7
1 89 GLN QE 55 yes 100.0 99.8 2.215 2.219 0.004 9 4 no 0.078 0 0
1 89 GLN QG 81 no 70.0 84.5 0.105 0.124 0.019 6 0 no 0.357 0 0
1 91 TYR QB 42 no 100.0 98.5 0.281 0.285 0.004 10 1 no 0.107 0 0
1 94 TRP QB 11 yes 100.0 40.5 1.901 4.694 2.794 18 2 no 0.079 0 0
1 95 ILE QG 14 yes 100.0 99.9 1.283 1.284 0.001 15 2 no 0.089 0 0
1 96 GLN QB 31 no 100.0 99.4 2.565 2.580 0.015 13 8 no 0.078 0 0
1 96 GLN QE 80 no 95.0 94.1 0.218 0.231 0.014 7 6 no 0.054 0 0
1 96 GLN QG 41 yes 100.0 46.9 0.133 0.283 0.150 11 6 no 0.097 0 0
1 97 PRO QB 120 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 97 PRO QD 26 no 100.0 97.6 2.665 2.730 0.066 14 10 no 0.083 0 0
1 97 PRO QG 105 no 85.0 97.8 0.111 0.114 0.002 5 4 no 0.084 0 0
1 98 MET QB 50 no 65.0 16.5 0.226 1.366 1.140 9 1 yes 1.572 7 22
1 98 MET QG 34 no 65.0 90.2 1.801 1.997 0.195 11 0 no 0.937 0 7
1 99 GLU QB 93 no 60.0 29.9 0.028 0.095 0.066 5 0 no 0.452 0 0
1 100 GLN QB 112 no 75.0 88.0 0.001 0.001 0.000 3 0 no 0.049 0 0
stop_
save_