NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
472865 |
1lr1   |
5390 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lr1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 19.4
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 27.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 41.283
_Stereo_assign_list.Total_e_high_states 107.886
_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 8 LEU QD 18 no 55.0 59.9 3.357 5.602 2.245 16 8 yes 1.874 19 44
1 9 LYS QG 38 no 80.0 22.2 0.063 0.283 0.220 11 7 no 0.203 0 0
1 10 ILE QG 26 yes 75.0 19.7 0.244 1.238 0.993 11 2 no 0.506 0 1
1 11 LEU QD 8 no 95.0 85.9 9.606 11.182 1.576 22 12 yes 1.603 3 3
1 12 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 12 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 ASN QB 50 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 13 ASN QD 72 yes 100.0 99.5 0.176 0.177 0.001 1 0 no 0.121 0 0
1 14 ILE QG 37 no 90.0 0.5 0.001 0.121 0.120 11 7 no 0.412 0 0
1 17 LEU QD 66 no 55.0 0.0 0.000 0.002 0.002 3 2 no 0.339 0 0
1 18 ARG QB 30 no 45.0 34.6 0.018 0.053 0.035 11 5 no 0.009 0 0
1 20 GLN QB 60 no 5.0 0.0 0.000 0.001 0.001 5 1 no 0.000 0 0
1 20 GLN QE 48 yes 95.0 48.3 0.203 0.420 0.217 8 8 no 0.159 0 0
1 20 GLN QG 46 no 20.0 6.6 0.004 0.059 0.055 8 6 no 0.324 0 0
1 23 GLU QG 59 no 60.0 58.0 0.226 0.389 0.163 5 1 no 0.984 0 5
1 24 SER QB 64 no 20.0 8.2 0.000 0.001 0.001 4 0 no 0.063 0 0
1 26 LEU QD 54 no 100.0 92.9 10.912 11.747 0.835 6 3 no 0.417 0 0
1 27 GLU QB 34 no 30.0 0.0 0.000 0.040 0.040 11 6 no 0.126 0 0
1 29 LEU QD 22 yes 100.0 95.6 5.943 6.215 0.272 14 4 no 0.227 0 0
1 33 LEU QB 6 yes 80.0 52.9 0.790 1.495 0.704 24 18 yes 1.169 4 15
1 33 LEU QD 28 no 50.0 41.0 0.087 0.211 0.125 11 4 no 0.691 0 3
1 36 LEU QB 41 no 65.0 5.4 0.052 0.950 0.898 9 4 no 0.635 0 5
1 37 GLU QG 16 no 80.0 11.9 0.085 0.718 0.633 19 16 yes 1.162 4 14
1 38 VAL QG 10 no 95.0 67.7 0.745 1.100 0.356 21 9 yes 1.766 1 5
1 39 VAL QG 14 no 60.0 34.1 0.766 2.244 1.478 21 12 yes 1.838 12 12
1 40 VAL QG 4 no 50.0 5.4 0.217 4.033 3.816 32 23 yes 2.471 39 48
1 41 ASN QB 33 yes 100.0 100.0 0.107 0.107 0.000 11 6 no 0.006 0 0
1 41 ASN QD 44 no 100.0 60.0 0.040 0.067 0.027 9 7 no 0.267 0 0
1 43 ARG QB 2 yes 90.0 37.3 0.367 0.983 0.616 33 22 yes 1.191 4 13
1 43 ARG QG 24 no 95.0 26.3 1.076 4.086 3.010 14 7 yes 3.526 17 19
1 44 ARG QB 20 no 75.0 11.3 0.044 0.388 0.344 16 16 no 0.300 0 0
1 45 GLU QG 70 no 95.0 35.8 0.012 0.035 0.022 2 0 no 0.561 0 2
1 47 GLU QG 13 no 25.0 2.2 0.015 0.679 0.664 21 12 yes 1.017 1 16
1 54 VAL QG 62 no 55.0 10.8 0.034 0.319 0.284 5 2 yes 1.356 3 5
1 60 LYS QB 52 no 95.0 97.0 0.006 0.006 0.000 6 1 no 0.259 0 0
1 61 LEU QD 68 no 50.0 1.4 0.000 0.014 0.014 3 3 no 0.267 0 0
2 8 LEU QD 17 no 45.0 40.1 1.999 4.982 2.982 16 8 yes 1.917 14 36
2 9 LYS QG 36 no 70.0 26.0 0.076 0.292 0.216 11 7 no 0.173 0 0
2 10 ILE QG 25 yes 75.0 35.1 0.395 1.126 0.731 11 2 no 0.328 0 0
2 11 LEU QD 7 no 90.0 72.7 7.994 11.001 3.008 22 12 yes 2.124 6 7
2 12 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 12 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 13 ASN QB 49 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.007 0 0
2 13 ASN QD 71 yes 100.0 99.2 0.230 0.232 0.002 1 0 no 0.149 0 0
2 14 ILE QG 35 no 70.0 0.0 0.000 0.136 0.136 11 7 no 0.387 0 0
2 17 LEU QD 65 no 40.0 0.0 0.000 0.001 0.001 3 2 no 0.322 0 0
2 18 ARG QB 29 no 25.0 6.0 0.003 0.052 0.049 11 5 no 0.276 0 0
2 20 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 20 GLN QE 47 yes 100.0 22.1 0.235 1.062 0.827 8 8 no 0.162 0 0
2 20 GLN QG 45 no 10.0 0.7 0.000 0.033 0.033 8 6 no 0.028 0 0
2 23 GLU QG 57 no 50.0 13.8 0.030 0.220 0.190 5 1 no 0.953 0 1
2 24 SER QB 63 no 30.0 11.2 0.000 0.001 0.001 4 0 no 0.063 0 0
2 26 LEU QD 53 no 100.0 98.1 8.371 8.532 0.160 6 3 no 0.434 0 0
2 27 GLU QB 32 no 85.0 0.0 0.000 0.052 0.052 11 6 no 0.092 0 0
2 29 LEU QD 21 yes 100.0 86.2 5.904 6.848 0.944 14 4 no 0.219 0 0
2 33 LEU QB 5 no 55.0 43.2 0.564 1.306 0.742 24 18 yes 1.403 13 20
2 33 LEU QD 27 no 45.0 54.6 0.160 0.293 0.133 11 4 no 0.618 0 3
2 36 LEU QB 39 no 55.0 4.5 0.037 0.820 0.782 9 4 no 0.565 0 5
2 37 GLU QG 15 no 75.0 8.7 0.070 0.805 0.735 19 16 yes 1.245 3 16
2 38 VAL QG 9 no 100.0 81.9 0.844 1.031 0.187 21 9 no 0.677 0 3
2 39 VAL QG 12 no 55.0 2.2 0.041 1.841 1.800 21 12 yes 1.834 9 9
2 40 VAL QG 3 no 60.0 33.4 1.746 5.230 3.483 32 23 yes 2.499 50 57
2 41 ASN QB 31 yes 100.0 100.0 0.124 0.124 0.000 11 6 no 0.000 0 0
2 41 ASN QD 43 no 100.0 69.8 0.055 0.079 0.024 9 7 no 0.263 0 0
2 43 ARG QB 1 yes 85.0 31.6 0.358 1.134 0.776 33 22 yes 1.281 5 14
2 43 ARG QG 23 no 95.0 40.4 1.607 3.977 2.370 14 7 yes 1.981 19 21
2 44 ARG QB 19 no 80.0 12.2 0.059 0.484 0.425 16 16 no 0.291 0 0
2 45 GLU QG 69 no 15.0 30.4 0.013 0.043 0.030 2 0 no 0.564 0 1
2 47 GLU QG 11 no 85.0 16.5 0.119 0.721 0.602 21 12 yes 0.964 0 14
2 54 VAL QG 61 yes 75.0 83.4 0.370 0.444 0.074 5 2 no 0.919 0 2
2 60 LYS QB 51 no 90.0 15.7 0.001 0.005 0.004 6 1 no 0.249 0 0
2 61 LEU QD 67 no 45.0 0.4 0.000 0.014 0.014 3 3 no 0.263 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 1:06:56 AM GMT (wattos1)