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 |
|
|
618187 |
5xk4   |
36081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xk4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 2.008
_Stereo_assign_list.Total_e_high_states 74.778
_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 2 GLN QB 24 no 70.0 54.8 0.045 0.082 0.037 5 0 no 0.371 0 0
1 3 ILE QG 65 no 26.7 62.1 0.004 0.007 0.003 2 1 no 0.283 0 0
1 4 PHE QB 8 no 100.0 98.3 1.571 1.598 0.026 15 1 no 0.276 0 0
1 4 PHE QD 64 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.054 0 0
1 5 VAL QG 4 no 100.0 98.3 8.729 8.880 0.150 17 2 no 0.259 0 0
1 6 LYS QB 26 no 100.0 100.0 0.262 0.262 0.000 5 1 no 0.000 0 0
1 6 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 11 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 7 no 100.0 99.8 2.150 2.156 0.005 16 6 no 0.121 0 0
1 15 LEU QD 6 no 100.0 97.3 2.846 2.926 0.080 16 6 no 0.314 0 0
1 16 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 GLU QG 54 no 70.0 99.9 0.357 0.357 0.000 2 0 no 0.081 0 0
1 17 VAL QG 1 no 100.0 98.6 12.629 12.814 0.184 27 4 no 0.359 0 0
1 18 GLU QB 22 no 100.0 100.0 0.199 0.199 0.000 6 0 no 0.000 0 0
1 19 PRO QB 62 no 100.0 100.0 0.276 0.276 0.000 2 1 no 0.000 0 0
1 19 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PRO QG 86 no 100.0 100.0 0.077 0.077 0.000 1 1 no 0.000 0 0
1 20 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 ASP QB 9 no 100.0 93.0 1.045 1.124 0.078 15 3 no 0.424 0 0
1 23 ILE QG 20 no 10.0 10.9 0.000 0.004 0.003 7 0 no 0.328 0 0
1 24 GLU QB 53 no 100.0 96.6 0.199 0.206 0.007 2 0 no 0.159 0 0
1 24 GLU QG 52 no 100.0 99.8 3.355 3.362 0.007 2 0 no 0.162 0 0
1 25 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 26 VAL QG 5 no 100.0 98.4 12.032 12.226 0.194 16 2 no 0.471 0 0
1 27 LYS QB 37 no 100.0 100.0 0.190 0.190 0.000 3 0 no 0.000 0 0
1 27 LYS QG 82 no 86.7 29.3 0.012 0.041 0.029 1 0 no 0.468 0 0
1 29 LYS QB 25 no 100.0 98.4 0.096 0.098 0.002 5 1 no 0.080 0 0
1 29 LYS QD 33 no 100.0 95.6 1.829 1.913 0.084 4 2 no 0.290 0 0
1 29 LYS QE 81 no 90.0 99.7 0.574 0.576 0.002 1 0 no 0.161 0 0
1 29 LYS QG 80 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.103 0 0
1 30 ILE QG 79 no 96.7 23.7 0.002 0.008 0.006 1 0 no 0.127 0 0
1 31 GLN QB 19 no 10.0 99.7 0.040 0.040 0.000 7 0 no 0.042 0 0
1 33 LYS QB 36 no 100.0 100.0 0.076 0.076 0.000 3 0 no 0.277 0 0
1 33 LYS QD 40 no 100.0 99.5 1.494 1.502 0.008 3 1 no 0.139 0 0
1 33 LYS QG 51 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.123 0 0
1 34 GLU QB 18 no 96.7 88.8 0.067 0.075 0.008 7 0 no 0.460 0 0
1 34 GLU QG 78 no 43.3 99.0 0.051 0.051 0.001 1 0 no 0.055 0 0
1 35 GLY QA 16 no 100.0 98.0 0.418 0.427 0.008 10 0 no 0.138 0 0
1 36 ILE QG 50 no 96.7 88.9 0.004 0.004 0.000 2 0 no 0.152 0 0
1 38 PRO QB 49 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.106 0 0
1 38 PRO QG 61 no 46.7 26.4 0.031 0.118 0.087 2 1 no 0.337 0 0
1 40 GLN QB 48 no 100.0 98.1 0.581 0.592 0.011 2 0 no 0.264 0 0
1 40 GLN QG 47 no 90.0 97.4 0.650 0.668 0.018 2 0 no 0.309 0 0
1 41 GLN QB 60 no 53.3 34.0 0.004 0.012 0.008 2 1 no 0.226 0 0
1 41 GLN QE 77 no 53.3 99.8 0.398 0.399 0.001 1 0 no 0.120 0 0
1 41 GLN QG 39 no 10.0 70.8 0.018 0.026 0.008 3 1 no 0.295 0 0
1 42 ARG QD 59 no 56.7 93.1 0.332 0.356 0.025 2 1 no 0.481 0 0
1 42 ARG QG 58 no 93.3 98.9 0.924 0.934 0.010 2 1 no 0.365 0 0
1 43 LEU QB 15 no 100.0 100.0 0.240 0.240 0.000 12 3 no 0.005 0 0
1 43 LEU QD 10 no 100.0 96.3 3.525 3.659 0.134 14 3 no 0.410 0 0
1 45 PHE QB 11 no 100.0 99.0 0.085 0.086 0.001 14 7 no 0.158 0 0
1 45 PHE QD 66 no 100.0 100.0 0.062 0.062 0.000 2 2 no 0.000 0 0
1 47 GLY QA 23 no 100.0 100.0 0.063 0.063 0.000 5 0 no 0.000 0 0
1 48 LYS QB 38 no 83.3 61.6 0.158 0.256 0.098 3 1 no 0.313 0 0
1 48 LYS QG 46 no 70.0 79.9 0.056 0.070 0.014 2 0 no 0.498 0 0
1 49 GLN QB 32 no 63.3 27.0 0.015 0.056 0.041 4 0 no 0.250 0 0
1 49 GLN QG 31 no 63.3 99.7 0.492 0.493 0.001 4 0 no 0.092 0 0
1 50 LEU QB 13 no 100.0 100.0 0.020 0.020 0.000 13 5 no 0.161 0 0
1 50 LEU QD 2 no 100.0 99.1 5.661 5.715 0.054 23 11 no 0.261 0 0
1 51 GLU QB 35 no 100.0 100.0 0.015 0.015 0.000 3 0 no 0.201 0 0
1 51 GLU QG 30 no 26.7 2.5 0.002 0.073 0.071 4 0 no 0.359 0 0
1 52 ASP QB 76 no 76.7 100.0 0.410 0.410 0.000 1 0 no 0.000 0 0
1 54 ARG QB 34 no 63.3 75.5 0.014 0.019 0.005 3 0 no 0.159 0 0
1 54 ARG QD 75 no 13.3 82.6 0.025 0.030 0.005 1 0 no 0.161 0 0
1 56 LEU QB 12 no 100.0 100.0 0.552 0.552 0.000 13 3 no 0.000 0 0
1 56 LEU QD 3 no 100.0 94.5 3.736 3.953 0.217 18 6 no 0.398 0 0
1 57 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 17 no 100.0 71.7 0.094 0.131 0.037 7 0 no 0.235 0 0
1 60 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ILE QG 43 no 10.0 60.9 0.011 0.017 0.007 2 0 no 0.298 0 0
1 62 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LYS QG 73 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.233 0 0
1 64 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLU QG 71 no 40.0 88.1 0.019 0.021 0.002 1 0 no 0.100 0 0
1 67 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 42 no 70.0 86.8 0.042 0.049 0.006 2 0 no 0.201 0 0
1 69 LEU QD 27 no 100.0 95.6 2.880 3.013 0.133 4 0 no 0.436 0 0
1 70 VAL QG 21 no 100.0 93.8 0.775 0.826 0.051 6 0 no 0.223 0 0
1 71 LEU QB 57 no 3.3 100.0 0.003 0.003 0.000 2 1 no 0.000 0 0
1 71 LEU QD 56 no 90.0 89.5 0.148 0.166 0.017 2 1 no 0.203 0 0
1 72 ARG QB 41 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.293 0 0
1 72 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 LEU QB 68 no 20.0 94.5 0.016 0.017 0.001 1 0 no 0.106 0 0
1 73 LEU QD 67 no 30.0 89.1 0.061 0.068 0.007 1 0 no 0.226 0 0
stop_
save_
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