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 |
|
|
549625 |
2lyx   |
18732 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 29.3
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 67.515
_Stereo_assign_list.Total_e_high_states 221.153
_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 5 PRO QD 49 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.089 0 0
1 6 LEU QB 67 no 57.1 26.1 0.025 0.096 0.071 6 1 no 0.462 0 0
1 6 LEU QD 66 no 57.1 25.5 0.306 1.197 0.891 6 1 yes 2.200 11 34
1 10 ARG QB 69 no 31.4 7.4 0.016 0.211 0.195 5 0 yes 1.061 1 7
1 11 HIS QB 88 no 20.0 7.8 0.006 0.074 0.068 2 0 no 0.809 0 4
1 12 MET QB 74 no 97.1 99.7 1.000 1.004 0.003 4 0 no 0.120 0 0
1 12 MET QG 73 no 88.6 89.1 0.266 0.298 0.033 4 0 no 0.883 0 1
1 13 SER QB 25 yes 94.3 98.0 0.128 0.130 0.003 12 2 no 0.082 0 0
1 14 LYS QB 16 no 100.0 75.6 3.226 4.269 1.043 15 3 yes 1.699 1 1
1 14 LYS QE 41 no 88.6 87.1 1.586 1.819 0.234 10 5 yes 1.593 3 5
1 14 LYS QG 9 yes 100.0 99.5 1.156 1.162 0.006 18 3 no 0.082 0 0
1 15 TRP QB 37 no 100.0 99.9 1.617 1.619 0.002 10 0 no 0.091 0 0
1 16 GLU QB 32 no 62.9 13.3 0.122 0.915 0.793 11 2 yes 1.540 14 17
1 16 GLU QG 87 no 62.9 96.9 1.358 1.402 0.043 2 0 no 0.566 0 2
1 17 GLU QG 65 no 91.4 90.3 0.667 0.738 0.071 6 1 yes 1.337 1 1
1 18 ILE QG 43 yes 100.0 99.5 0.156 0.156 0.001 9 0 no 0.069 0 0
1 20 VAL QG 13 no 100.0 98.9 14.185 14.341 0.156 16 2 no 0.499 0 0
1 21 LYS QG 50 yes 100.0 99.6 1.417 1.422 0.005 8 1 no 0.097 0 0
1 22 GLU QG 29 no 97.1 90.9 0.172 0.189 0.017 11 0 no 0.331 0 0
1 24 LYS QB 90 yes 100.0 99.8 0.669 0.670 0.001 1 0 no 0.076 0 0
1 24 LYS QD 86 no 85.7 79.3 1.168 1.472 0.305 2 0 yes 1.617 5 5
1 24 LYS QG 48 yes 100.0 99.5 1.754 1.763 0.009 8 0 no 0.096 0 0
1 25 LYS QG 42 yes 80.0 61.1 0.464 0.759 0.295 9 0 yes 1.331 6 8
1 26 ARG QB 36 no 85.7 98.9 0.184 0.186 0.002 10 0 no 0.086 0 0
1 26 ARG QG 72 no 97.1 96.5 1.059 1.097 0.039 4 0 no 0.861 0 2
1 27 TYR QB 17 yes 100.0 91.2 2.558 2.804 0.246 14 5 no 0.069 0 0
1 28 PRO QB 80 no 45.7 27.6 0.248 0.901 0.652 3 2 no 0.000 0 0
1 28 PRO QD 26 no 80.0 34.5 0.843 2.445 1.602 12 3 yes 2.347 14 20
1 28 PRO QG 68 no 100.0 97.5 0.524 0.537 0.014 5 0 no 0.089 0 0
1 29 LEU QB 58 yes 91.4 93.6 0.358 0.383 0.025 7 3 no 0.073 0 0
1 29 LEU QD 45 no 54.3 46.9 2.381 5.071 2.691 9 6 yes 1.724 14 47
1 31 GLN QB 77 yes 91.4 21.6 0.835 3.872 3.037 4 2 no 0.893 0 4
1 31 GLN QE 76 yes 100.0 75.2 4.908 6.526 1.618 4 1 no 0.094 0 0
1 31 GLN QG 64 no 54.3 3.0 0.095 3.152 3.057 6 1 yes 1.277 13 34
1 32 VAL QG 44 yes 97.1 93.6 2.076 2.219 0.142 9 2 yes 1.225 1 1
1 33 LEU QB 33 yes 91.4 91.8 1.684 1.833 0.149 11 4 no 0.094 0 0
1 33 LEU QD 6 no 62.9 63.9 6.161 9.646 3.485 23 8 yes 2.672 77 114
1 34 PHE QB 21 yes 100.0 76.2 4.165 5.465 1.300 13 2 no 0.083 0 0
1 36 GLN QB 71 no 51.4 56.2 0.391 0.696 0.305 5 1 yes 1.668 3 7
1 37 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 VAL QG 55 no 57.1 54.9 0.937 1.708 0.771 7 2 yes 2.368 15 33
1 39 TRP QB 85 yes 94.3 92.0 0.552 0.600 0.048 2 0 no 0.937 0 2
1 40 ASP QB 84 no 22.9 9.9 0.001 0.006 0.005 2 0 no 0.246 0 0
1 41 ARG QB 35 no 74.3 44.9 0.378 0.841 0.464 10 0 yes 1.447 3 39
1 41 ARG QD 28 no 77.1 78.9 2.440 3.094 0.654 11 0 yes 1.762 8 18
1 42 LYS QB 52 no 48.6 32.5 0.021 0.065 0.044 7 0 no 0.396 0 0
1 43 ARG QB 62 yes 82.9 86.0 0.780 0.908 0.127 6 0 yes 1.311 1 5
1 44 LYS QB 83 no 91.4 94.1 0.292 0.310 0.018 2 0 no 0.705 0 1
1 45 ASP QB 47 no 85.7 84.1 0.144 0.171 0.027 8 0 no 0.610 0 2
1 49 LYS QE 82 no 65.7 65.8 0.534 0.811 0.277 2 0 yes 1.297 2 12
1 49 LYS QG 79 no 71.4 79.4 0.291 0.366 0.075 3 1 yes 1.793 5 6
1 50 GLN QB 92 no 37.1 96.8 0.013 0.014 0.000 1 1 no 0.070 0 0
1 50 GLN QE 91 no 31.4 96.6 0.013 0.013 0.000 1 1 no 0.070 0 0
1 50 GLN QG 61 no 94.3 97.8 2.558 2.616 0.059 6 0 yes 1.030 1 2
1 51 TYR QB 54 no 74.3 77.1 0.729 0.945 0.216 7 2 no 0.077 0 0
1 52 HIS QB 51 yes 80.0 82.9 1.332 1.606 0.274 8 3 yes 1.676 3 7
1 53 LEU QB 40 no 100.0 71.2 1.170 1.645 0.474 10 4 no 0.080 0 0
1 53 LEU QD 2 no 60.0 50.6 6.250 12.360 6.110 26 7 yes 2.364 72 150
1 55 LEU QB 5 no 100.0 89.0 0.749 0.842 0.093 23 4 no 0.102 0 0
1 55 LEU QD 1 no 60.0 23.1 4.329 18.704 14.375 45 17 yes 2.538 171 368
1 57 GLU QB 31 no 94.3 98.6 0.878 0.891 0.012 11 1 no 0.271 0 0
1 57 GLU QG 57 no 77.1 51.5 0.565 1.098 0.533 7 3 yes 1.052 2 9
1 58 GLY QA 63 no 91.4 79.5 0.453 0.571 0.117 6 1 no 0.079 0 0
1 59 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 39 no 100.0 98.0 1.336 1.364 0.028 10 1 no 0.241 0 0
1 60 LYS QG 12 no 60.0 65.8 0.086 0.130 0.045 16 1 no 0.419 0 0
1 61 GLU QG 20 no 28.6 7.3 0.087 1.191 1.103 13 2 no 0.752 0 17
1 63 GLY QA 10 yes 85.7 89.1 0.203 0.227 0.025 17 3 no 0.509 0 1
1 64 VAL QG 4 yes 100.0 91.7 8.875 9.675 0.800 25 9 no 0.110 0 0
1 65 PHE QB 18 no 100.0 54.6 2.001 3.665 1.663 14 7 yes 1.811 21 22
1 66 VAL QG 8 no 88.6 84.7 6.291 7.426 1.135 18 1 yes 1.620 11 15
1 70 PHE QB 24 no 100.0 95.8 0.106 0.110 0.005 12 0 no 0.097 0 0
1 70 PHE QE 14 yes 100.0 100.0 28.892 28.900 0.008 15 1 no 0.127 0 0
1 71 ASP QB 19 no 91.4 87.1 0.641 0.736 0.095 13 0 no 0.922 0 3
1 74 SER QB 75 yes 94.3 95.8 1.096 1.144 0.048 4 1 no 0.074 0 0
1 75 GLN QB 60 yes 100.0 100.0 0.520 0.520 0.000 6 0 no 0.000 0 0
1 75 GLN QE 46 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.117 0 0
1 75 GLN QG 30 yes 97.1 94.0 2.071 2.204 0.133 11 1 yes 1.059 1 3
1 76 LYS QG 70 no 62.9 13.0 0.210 1.612 1.402 5 1 yes 1.293 6 8
1 77 VAL QG 3 no 51.4 32.6 5.436 16.690 11.254 25 1 yes 2.158 136 222
1 78 ASN QB 15 yes 100.0 97.1 0.272 0.280 0.008 15 3 no 0.104 0 0
1 78 ASN QD 7 no 100.0 95.6 1.494 1.564 0.069 22 3 no 0.099 0 0
1 80 ILE QG 38 yes 94.3 70.6 0.817 1.157 0.340 10 1 no 0.632 0 2
1 82 ILE QG 34 no 100.0 99.7 3.329 3.337 0.009 10 0 no 0.089 0 0
1 83 LEU QB 11 yes 97.1 90.2 1.954 2.165 0.212 17 7 yes 0.611 0 20
1 83 LEU QD 27 no 62.9 45.8 1.090 2.376 1.287 12 6 yes 1.656 4 19
1 84 GLU QG 23 no 14.3 36.3 0.010 0.028 0.018 13 4 no 0.423 0 0
1 85 GLU QB 53 no 94.3 80.6 0.003 0.004 0.001 7 1 no 0.259 0 0
1 85 GLU QG 59 no 60.0 88.4 1.271 1.437 0.166 6 0 yes 1.780 20 26
1 86 TYR QB 78 yes 97.1 97.9 0.126 0.128 0.003 3 0 no 0.196 0 0
1 87 GLN QB 56 no 42.9 44.3 0.004 0.009 0.005 7 3 no 0.189 0 0
1 87 GLN QE 22 no 57.1 23.1 0.080 0.345 0.265 13 3 yes 1.300 3 10
stop_
save_
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