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 |
|
|
374505 |
1ef4   |
4571 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ef4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 39.2
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 13.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.575
_Stereo_assign_list.Total_e_high_states 276.300
_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 1 MET QB 54 yes 80.0 74.3 0.579 0.780 0.200 5 3 no 0.789 0 2
1 2 ILE QG 66 no 100.0 77.9 0.002 0.002 0.000 3 2 no 0.000 0 0
1 3 PRO QD 50 no 85.0 98.2 0.345 0.352 0.006 5 1 no 0.256 0 0
1 3 PRO QG 61 yes 100.0 99.7 5.490 5.507 0.017 4 2 no 0.185 0 0
1 4 VAL QG 23 no 100.0 76.0 14.322 18.834 4.512 13 8 no 0.117 0 0
1 5 ARG QB 33 yes 100.0 97.5 2.507 2.572 0.066 10 8 no 0.771 0 1
1 5 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 ARG QG 30 yes 100.0 77.9 1.257 1.613 0.356 11 8 no 0.771 0 1
1 6 CYS QB 65 yes 95.0 77.2 0.257 0.333 0.076 3 1 no 0.960 0 2
1 7 LEU QB 11 no 100.0 98.1 2.846 2.902 0.056 19 7 no 0.337 0 0
1 7 LEU QD 3 no 100.0 92.1 9.958 10.811 0.853 35 22 yes 1.281 1 3
1 8 SER QB 44 no 25.0 81.6 0.029 0.036 0.007 7 3 no 0.318 0 0
1 9 CYS QB 36 no 90.0 36.1 0.085 0.235 0.150 9 2 no 0.505 0 1
1 10 GLY QA 47 yes 100.0 95.7 1.093 1.142 0.049 6 2 no 0.505 0 1
1 11 LYS QB 64 yes 100.0 83.4 1.725 2.067 0.342 4 3 no 0.989 0 9
1 11 LYS QD 45 yes 75.0 32.3 1.206 3.731 2.525 7 5 no 0.989 0 12
1 11 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 PRO QD 34 no 55.0 36.0 0.512 1.422 0.910 9 1 no 0.661 0 3
1 13 VAL QG 6 no 100.0 93.1 9.850 10.577 0.727 24 14 no 0.339 0 0
1 14 SER QB 57 yes 100.0 100.0 0.363 0.364 0.000 4 0 no 0.045 0 0
1 16 TYR QB 17 yes 100.0 96.3 0.715 0.742 0.027 16 9 no 0.120 0 0
1 17 PHE QB 63 yes 100.0 100.0 0.560 0.560 0.000 4 3 no 0.000 0 0
1 18 ASN QB 75 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.193 0 0
1 18 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLU QB 13 yes 90.0 90.6 1.338 1.476 0.139 18 7 yes 1.005 1 3
1 19 GLU QG 51 yes 80.0 85.6 1.775 2.074 0.299 5 2 yes 1.190 4 8
1 20 TYR QB 16 yes 100.0 99.7 1.716 1.720 0.005 16 7 no 0.078 0 0
1 21 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLN QE 72 no 75.0 96.7 0.265 0.274 0.009 1 0 no 0.395 0 0
1 21 GLN QG 43 no 95.0 95.1 0.318 0.334 0.016 7 2 no 0.494 0 0
1 22 ARG QB 41 no 60.0 21.0 0.356 1.697 1.341 8 5 yes 1.425 13 25
1 22 ARG QD 59 no 45.0 27.1 0.051 0.187 0.137 4 1 no 0.179 0 0
1 22 ARG QG 68 no 75.0 44.5 0.041 0.093 0.052 2 2 no 0.400 0 0
1 23 ARG QB 27 no 100.0 99.2 0.460 0.464 0.004 12 10 no 0.169 0 0
1 23 ARG QD 71 no 75.0 96.6 0.753 0.779 0.026 1 0 no 0.713 0 1
1 23 ARG QG 21 yes 95.0 92.0 1.878 2.041 0.163 14 9 no 0.956 0 3
1 24 VAL QG 4 no 100.0 96.9 8.470 8.746 0.275 27 16 no 0.049 0 0
1 26 ASP QB 56 no 55.0 61.0 0.173 0.283 0.110 4 0 no 0.810 0 10
1 27 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 28 GLU QB 20 yes 100.0 89.6 1.158 1.292 0.135 15 9 no 0.956 0 1
1 28 GLU QG 40 no 70.0 50.7 0.296 0.584 0.288 8 4 yes 0.941 0 14
1 29 ASP QB 42 yes 75.0 42.1 0.571 1.354 0.784 7 1 yes 1.717 5 5
1 30 PRO QB 7 yes 100.0 56.4 1.501 2.660 1.159 23 15 no 0.090 0 0
1 30 PRO QD 38 yes 100.0 100.0 0.856 0.856 0.000 9 7 no 0.014 0 0
1 30 PRO QG 18 yes 100.0 100.0 3.595 3.595 0.000 16 14 no 0.035 0 0
1 31 LYS QB 29 yes 100.0 95.0 1.040 1.095 0.054 11 5 no 0.091 0 0
1 31 LYS QG 26 yes 75.0 58.8 1.046 1.778 0.732 12 9 yes 1.200 3 5
1 32 ASP QB 35 no 90.0 97.7 0.129 0.132 0.003 9 2 no 0.119 0 0
1 33 VAL QG 1 no 100.0 94.6 60.508 63.976 3.468 58 37 no 0.816 0 1
1 34 LEU QB 8 yes 100.0 99.6 2.567 2.579 0.012 22 11 no 0.114 0 0
1 34 LEU QD 19 no 100.0 99.7 11.257 11.291 0.034 15 9 no 0.339 0 0
1 35 ASP QB 39 no 100.0 100.0 0.280 0.280 0.000 8 2 no 0.015 0 0
1 36 ASP QB 22 yes 100.0 99.9 2.185 2.187 0.002 13 4 no 0.119 0 0
1 37 LEU QB 10 yes 100.0 94.9 0.396 0.418 0.021 20 10 no 0.302 0 0
1 37 LEU QD 2 no 100.0 98.7 31.360 31.784 0.424 43 30 no 0.221 0 0
1 38 GLY QA 60 no 90.0 71.2 0.042 0.060 0.017 4 2 no 0.302 0 0
1 39 LEU QB 53 yes 100.0 100.0 0.692 0.692 0.000 5 3 no 0.002 0 0
1 39 LEU QD 5 no 100.0 91.0 15.062 16.555 1.493 25 12 no 0.204 0 0
1 40 LYS QB 48 no 55.0 47.7 0.046 0.096 0.050 6 3 no 0.511 0 2
1 40 LYS QG 62 no 60.0 16.5 0.041 0.249 0.208 4 3 no 0.753 0 4
1 41 ARG QB 24 yes 100.0 99.0 1.574 1.590 0.016 12 2 no 0.077 0 0
1 42 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 43 CYS QB 32 no 100.0 73.7 2.203 2.990 0.787 10 7 no 0.187 0 0
1 44 CYS QB 37 yes 100.0 99.6 3.368 3.381 0.013 9 5 no 0.187 0 0
1 45 ARG QB 14 yes 100.0 99.6 3.681 3.696 0.016 18 8 no 0.325 0 0
1 45 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 ARG QB 25 no 100.0 91.5 2.574 2.813 0.240 12 5 no 0.083 0 0
1 46 ARG QG 31 no 50.0 0.0 0.000 1.364 1.364 10 6 yes 1.341 16 23
1 47 MET QB 28 yes 90.0 37.6 0.115 0.306 0.191 11 4 yes 1.064 1 2
1 47 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LEU QB 55 yes 100.0 97.6 2.058 2.108 0.050 5 4 no 0.011 0 0
1 48 LEU QD 9 no 100.0 99.9 4.376 4.381 0.006 22 13 no 0.133 0 0
1 49 ILE QG 15 no 100.0 85.7 7.681 8.968 1.286 18 9 yes 1.533 5 5
1 50 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 HIS QB 49 no 90.0 57.9 0.354 0.611 0.257 5 1 yes 1.173 2 5
1 52 VAL QG 12 no 100.0 87.3 13.604 15.587 1.982 19 10 no 0.128 0 0
1 53 GLU QB 67 no 60.0 99.8 0.171 0.172 0.000 2 1 no 0.000 0 0
1 53 GLU QG 46 no 80.0 53.1 0.031 0.059 0.028 6 2 no 0.260 0 0
stop_
save_
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