NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
529522 |
2lnz   |
18186 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 30.3
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 30.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 66.000
_Stereo_assign_list.Total_e_high_states 727.016
_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 25 GLN QB 110 no 80.0 66.3 0.238 0.359 0.121 8 5 no 0.844 0 1
1 25 GLN QE 32 yes 100.0 66.3 3.171 4.783 1.612 30 23 yes 1.228 6 15
1 26 GLU QB 124 no 80.0 57.3 0.385 0.671 0.286 4 1 yes 1.198 1 3
1 27 LEU QB 36 yes 100.0 82.2 2.532 3.082 0.550 27 12 no 0.769 0 3
1 27 LEU QD 14 no 100.0 92.9 22.210 23.918 1.708 39 22 yes 1.087 1 6
1 29 VAL QG 2 no 100.0 98.6 61.081 61.978 0.897 80 40 yes 1.049 1 2
1 30 PRO QB 44 no 100.0 94.2 1.690 1.795 0.105 26 19 no 0.311 0 0
1 30 PRO QD 30 yes 100.0 83.3 0.369 0.444 0.074 30 19 no 0.293 0 0
1 30 PRO QG 26 no 100.0 51.9 0.900 1.734 0.833 31 29 no 0.312 0 0
1 31 TRP QB 68 no 100.0 89.9 0.899 1.001 0.101 18 3 no 0.739 0 1
1 32 ASP QB 120 yes 100.0 100.0 0.163 0.163 0.000 5 3 no 0.000 0 0
1 33 ASP QB 104 yes 100.0 97.6 1.037 1.063 0.025 9 7 no 0.283 0 0
1 34 ILE QG 29 no 100.0 53.0 0.075 0.142 0.067 30 19 no 0.174 0 0
1 35 GLU QB 92 no 100.0 97.3 2.732 2.807 0.075 10 3 no 0.324 0 0
1 37 LEU QB 62 yes 100.0 76.6 0.871 1.138 0.266 20 12 no 0.498 0 0
1 37 LEU QD 6 no 100.0 92.5 43.047 46.545 3.498 59 42 yes 1.238 8 19
1 38 LEU QB 42 no 100.0 97.6 0.550 0.563 0.014 26 10 no 0.138 0 0
1 38 LEU QD 4 no 100.0 99.4 16.358 16.458 0.100 59 27 no 0.317 0 0
1 39 LYS QD 122 no 90.0 87.1 0.703 0.806 0.104 5 5 no 0.123 0 0
1 39 LYS QE 98 no 100.0 97.2 0.243 0.250 0.007 10 8 no 0.258 0 0
1 39 LYS QG 24 yes 100.0 72.1 5.619 7.789 2.170 31 17 yes 1.591 3 16
1 40 ASN QB 52 no 90.0 80.0 3.730 4.664 0.934 22 13 yes 1.463 2 6
1 40 ASN QD 48 yes 100.0 83.2 2.809 3.378 0.569 25 15 yes 2.032 1 5
1 41 ASN QB 18 no 100.0 87.6 4.617 5.273 0.656 33 17 yes 0.917 0 7
1 41 ASN QD 16 yes 100.0 60.6 4.399 7.258 2.859 34 22 no 0.450 0 0
1 42 PHE QB 34 no 100.0 98.5 1.705 1.730 0.026 29 10 no 0.333 0 0
1 43 GLU QB 102 yes 100.0 68.7 0.772 1.123 0.351 9 5 no 0.287 0 0
1 43 GLU QG 132 no 80.0 66.0 0.152 0.231 0.079 1 0 no 0.641 0 2
1 44 ASN QB 50 yes 100.0 65.6 1.504 2.292 0.788 24 16 no 0.381 0 0
1 44 ASN QD 66 no 70.0 44.6 0.374 0.838 0.464 19 15 no 0.820 0 5
1 45 ASP QB 70 yes 100.0 95.9 2.155 2.246 0.091 18 5 no 0.849 0 1
1 46 GLN QB 109 yes 100.0 93.8 0.426 0.454 0.028 8 5 no 0.246 0 0
1 46 GLN QE 54 no 100.0 100.0 0.255 0.255 0.000 22 15 no 0.012 0 0
1 46 GLN QG 90 no 100.0 95.7 0.438 0.457 0.020 11 5 no 0.338 0 0
1 49 VAL QG 12 no 100.0 91.8 27.551 30.014 2.463 39 15 no 0.325 0 0
1 50 ARG QB 114 no 100.0 99.7 3.306 3.317 0.011 5 1 no 0.000 0 0
1 50 ARG QD 82 no 80.0 83.0 4.473 5.388 0.915 13 3 yes 1.189 1 6
1 50 ARG QG 88 yes 100.0 97.5 2.213 2.269 0.056 12 5 no 0.262 0 0
1 51 GLN QB 74 yes 100.0 95.8 4.818 5.029 0.212 17 12 no 0.251 0 0
1 51 GLN QE 22 no 60.0 62.0 0.329 0.530 0.201 31 12 yes 1.388 2 2
1 51 GLN QG 64 no 100.0 95.4 7.295 7.645 0.350 19 10 no 0.842 0 3
1 52 VAL QG 8 no 100.0 99.2 37.970 38.295 0.325 55 26 no 0.629 0 1
1 53 MET QB 106 no 60.0 16.2 0.170 1.045 0.876 9 8 yes 1.167 3 6
1 53 MET QG 131 no 70.0 54.7 0.135 0.247 0.112 1 0 no 0.784 0 2
1 54 GLU QB 100 no 100.0 99.1 2.251 2.270 0.020 9 3 no 0.137 0 0
1 54 GLU QG 94 yes 100.0 79.5 2.598 3.269 0.670 10 5 yes 1.380 4 4
1 55 ARG QB 97 no 90.0 90.4 0.012 0.014 0.001 10 8 no 0.000 0 0
1 55 ARG QD 76 yes 90.0 86.8 0.609 0.701 0.092 16 6 no 0.488 0 0
1 55 ARG QG 56 no 10.0 9.4 0.022 0.231 0.209 22 17 yes 1.402 1 1
1 56 LEU QB 60 no 100.0 100.0 0.857 0.857 0.000 20 9 no 0.000 0 0
1 56 LEU QD 10 no 100.0 41.5 0.739 1.779 1.040 44 31 no 0.409 0 0
1 57 GLN QB 80 no 90.0 80.3 0.722 0.899 0.177 15 7 yes 1.331 1 1
1 57 GLN QE 72 yes 100.0 84.1 1.576 1.875 0.299 17 7 no 0.725 0 6
1 57 GLN QG 78 no 10.0 9.9 0.067 0.680 0.613 15 4 yes 1.678 3 4
1 58 LYS QB 87 yes 100.0 86.9 0.143 0.165 0.022 12 5 no 0.149 0 0
1 58 LYS QD 128 no 100.0 82.9 0.395 0.477 0.082 2 1 no 0.531 0 2
1 58 LYS QE 84 no 60.0 28.3 0.134 0.473 0.340 13 8 no 0.806 0 5
1 58 LYS QG 38 no 100.0 78.5 2.109 2.688 0.579 27 17 yes 1.281 3 4
1 59 GLY QA 20 no 100.0 99.8 0.329 0.330 0.001 32 16 no 0.061 0 0
1 60 TRP QB 58 yes 100.0 96.2 1.802 1.873 0.072 21 4 no 0.385 0 0
1 61 SER QB 118 no 40.0 2.2 0.045 2.072 2.027 5 2 yes 1.444 4 16
1 62 LEU QB 40 no 100.0 99.0 0.789 0.797 0.008 27 21 no 0.091 0 0
1 62 LEU QD 47 no 100.0 99.9 37.312 37.336 0.024 25 15 no 0.278 0 0
1 64 LYS QB 117 no 60.0 56.2 1.262 2.245 0.983 5 2 yes 1.734 4 6
1 64 LYS QE 126 no 60.0 58.0 0.075 0.130 0.054 4 3 no 0.000 0 0
1 64 LYS QG 112 no 80.0 15.0 0.120 0.799 0.679 7 3 yes 1.203 2 6
2 25 GLN QB 108 no 80.0 66.2 0.238 0.360 0.122 8 5 no 0.848 0 1
2 25 GLN QE 31 yes 100.0 65.9 3.128 4.745 1.617 30 23 yes 1.229 5 15
2 26 GLU QB 123 no 80.0 57.4 0.385 0.671 0.286 4 1 yes 1.196 1 3
2 27 LEU QB 35 yes 100.0 82.3 2.522 3.063 0.542 27 12 no 0.769 0 3
2 27 LEU QD 13 no 100.0 92.8 22.153 23.861 1.708 39 22 yes 1.082 1 6
2 29 VAL QG 1 no 100.0 98.5 61.047 61.949 0.902 80 40 yes 1.052 1 2
2 30 PRO QB 43 no 100.0 94.3 1.688 1.791 0.102 26 19 no 0.299 0 0
2 30 PRO QD 28 yes 100.0 83.2 0.368 0.443 0.074 30 19 no 0.293 0 0
2 30 PRO QG 25 no 100.0 51.9 0.893 1.720 0.827 31 29 no 0.313 0 0
2 31 TRP QB 67 no 100.0 89.8 0.899 1.002 0.102 18 3 no 0.742 0 1
2 32 ASP QB 119 yes 100.0 100.0 0.164 0.164 0.000 5 3 no 0.000 0 0
2 33 ASP QB 103 yes 100.0 97.6 1.040 1.066 0.026 9 7 no 0.277 0 0
2 34 ILE QG 27 no 100.0 53.1 0.075 0.141 0.066 30 19 no 0.174 0 0
2 35 GLU QB 91 no 100.0 97.4 2.731 2.805 0.074 10 3 no 0.321 0 0
2 37 LEU QB 61 yes 100.0 76.6 0.869 1.135 0.266 20 12 no 0.499 0 0
2 37 LEU QD 5 no 100.0 92.5 43.107 46.603 3.496 59 42 yes 1.248 8 19
2 38 LEU QB 41 no 100.0 97.6 0.553 0.567 0.014 26 10 no 0.136 0 0
2 38 LEU QD 3 no 100.0 99.4 16.375 16.475 0.100 59 27 no 0.317 0 0
2 39 LYS QD 121 no 90.0 87.1 0.702 0.806 0.104 5 5 no 0.122 0 0
2 39 LYS QE 96 no 100.0 97.2 0.242 0.249 0.007 10 8 no 0.257 0 0
2 39 LYS QG 23 yes 100.0 72.1 5.615 7.788 2.173 31 17 yes 1.582 3 16
2 40 ASN QB 51 no 90.0 80.0 3.740 4.674 0.934 22 13 yes 1.462 2 6
2 40 ASN QD 46 yes 100.0 83.0 2.813 3.387 0.574 25 15 yes 2.041 1 5
2 41 ASN QB 17 no 100.0 87.5 4.629 5.289 0.660 33 17 yes 0.920 0 7
2 41 ASN QD 15 yes 100.0 60.6 4.396 7.251 2.855 34 22 no 0.443 0 0
2 42 PHE QB 33 no 100.0 98.5 1.698 1.724 0.026 29 10 no 0.332 0 0
2 43 GLU QB 101 yes 100.0 68.9 0.775 1.124 0.350 9 5 no 0.287 0 0
2 43 GLU QG 130 no 80.0 65.8 0.153 0.233 0.080 1 0 no 0.639 0 2
2 44 ASN QB 49 yes 100.0 65.6 1.506 2.297 0.791 24 16 no 0.382 0 0
2 44 ASN QD 65 no 70.0 44.9 0.373 0.831 0.458 19 15 no 0.836 0 5
2 45 ASP QB 69 yes 100.0 96.0 2.151 2.241 0.090 18 5 no 0.838 0 1
2 46 GLN QB 107 yes 100.0 93.8 0.424 0.452 0.028 8 5 no 0.250 0 0
2 46 GLN QE 53 no 100.0 100.0 0.252 0.252 0.000 22 15 no 0.002 0 0
2 46 GLN QG 89 no 100.0 95.7 0.435 0.455 0.020 11 5 no 0.342 0 0
2 49 VAL QG 11 no 100.0 91.8 27.562 30.020 2.458 39 15 no 0.326 0 0
2 50 ARG QB 113 no 100.0 99.7 3.317 3.329 0.011 5 1 no 0.000 0 0
2 50 ARG QD 81 no 80.0 82.9 4.480 5.403 0.924 13 3 yes 1.189 1 6
2 50 ARG QG 86 yes 100.0 97.5 2.220 2.277 0.057 12 5 no 0.263 0 0
2 51 GLN QB 73 yes 100.0 95.9 4.824 5.029 0.205 17 12 no 0.222 0 0
2 51 GLN QE 21 no 60.0 62.8 0.337 0.538 0.200 31 12 yes 1.401 2 3
2 51 GLN QG 63 no 100.0 95.5 7.323 7.667 0.344 19 10 no 0.820 0 3
2 52 VAL QG 7 no 100.0 99.2 38.082 38.406 0.324 55 26 no 0.630 0 1
2 53 MET QB 105 no 60.0 16.9 0.177 1.049 0.872 9 8 yes 1.158 3 6
2 53 MET QG 129 no 70.0 54.9 0.135 0.246 0.111 1 0 no 0.782 0 2
2 54 GLU QB 99 no 100.0 99.1 2.248 2.268 0.020 9 3 no 0.138 0 0
2 54 GLU QG 93 yes 100.0 79.6 2.601 3.266 0.666 10 5 yes 1.369 4 4
2 55 ARG QB 95 no 90.0 90.3 0.012 0.014 0.001 10 8 no 0.000 0 0
2 55 ARG QD 75 yes 90.0 85.6 0.605 0.706 0.102 16 6 no 0.503 0 1
2 55 ARG QG 55 no 10.0 9.5 0.022 0.233 0.211 22 17 yes 1.408 1 1
2 56 LEU QB 59 no 100.0 100.0 0.859 0.859 0.000 20 9 no 0.000 0 0
2 56 LEU QD 9 no 100.0 41.8 0.748 1.787 1.040 44 31 no 0.405 0 0
2 57 GLN QB 79 no 90.0 80.1 0.722 0.902 0.180 15 7 yes 1.340 1 1
2 57 GLN QE 71 yes 100.0 83.9 1.580 1.882 0.303 17 7 no 0.731 0 6
2 57 GLN QG 77 no 10.0 9.9 0.068 0.685 0.617 15 4 yes 1.687 3 4
2 58 LYS QB 85 yes 100.0 86.7 0.143 0.165 0.022 12 5 no 0.151 0 0
2 58 LYS QD 127 no 100.0 83.0 0.396 0.477 0.081 2 1 no 0.529 0 2
2 58 LYS QE 83 no 60.0 25.4 0.120 0.474 0.353 13 8 no 0.813 0 5
2 58 LYS QG 37 no 100.0 78.5 2.116 2.695 0.579 27 17 yes 1.280 3 4
2 59 GLY QA 19 no 100.0 99.8 0.327 0.328 0.001 32 16 no 0.061 0 0
2 60 TRP QB 57 yes 100.0 96.2 1.800 1.872 0.072 21 4 no 0.394 0 0
2 61 SER QB 116 no 40.0 1.9 0.039 2.072 2.033 5 2 yes 1.446 4 16
2 62 LEU QB 39 no 100.0 99.0 0.793 0.801 0.008 27 21 no 0.088 0 0
2 62 LEU QD 45 no 100.0 99.9 37.324 37.348 0.024 25 15 no 0.273 0 0
2 64 LYS QB 115 no 60.0 56.2 1.265 2.250 0.985 5 2 yes 1.730 4 6
2 64 LYS QE 125 no 60.0 57.6 0.075 0.131 0.055 4 3 no 0.000 0 0
2 64 LYS QG 111 no 80.0 15.0 0.120 0.798 0.679 7 3 yes 1.204 2 6
stop_
save_
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