NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380881 |
1iku   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iku
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 25.8
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 26.811
_Stereo_assign_list.Total_e_high_states 97.674
_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 4 no 100.0 100.0 1.926 1.926 0.000 33 0 no 0.000 0 0
1 13 LEU QD 11 no 100.0 100.0 1.609 1.609 0.000 30 6 no 0.000 0 0
1 16 LEU QB 52 no 86.4 100.0 0.216 0.216 0.000 7 1 no 0.000 0 0
1 16 LEU QD 56 no 77.3 100.0 0.309 0.309 0.000 6 2 no 0.000 0 0
1 18 LEU QD 22 no 45.5 100.0 0.020 0.020 0.000 15 2 no 0.000 0 0
1 22 PHE QB 25 no 95.5 76.1 0.119 0.156 0.037 14 3 no 0.455 0 0
1 26 GLU QB 57 no 59.1 47.6 0.036 0.077 0.040 5 0 no 0.365 0 0
1 27 LEU QD 7 no 100.0 99.3 5.053 5.090 0.037 33 3 no 0.455 0 0
1 30 TRP QB 28 no 100.0 99.8 2.288 2.292 0.004 13 0 no 0.097 0 0
1 34 PHE QB 23 no 95.5 16.5 0.021 0.126 0.105 14 0 no 0.439 0 0
1 35 LEU QB 35 no 100.0 99.4 4.035 4.057 0.022 11 3 no 0.247 0 0
1 35 LEU QD 12 no 100.0 100.0 1.869 1.869 0.000 26 3 no 0.000 0 0
1 37 GLU QB 50 no 81.8 66.1 1.833 2.775 0.942 7 0 yes 2.022 8 10
1 48 PHE QB 24 no 4.5 100.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 52 TYR QB 29 no 100.0 0.0 0.000 0.086 0.086 12 0 no 0.459 0 0
1 55 PHE QB 44 no 68.2 89.8 0.049 0.054 0.006 8 0 no 0.122 0 0
1 56 PHE QB 33 no 100.0 100.0 0.226 0.226 0.000 11 0 no 0.000 0 0
1 58 GLU QB 55 no 45.5 56.4 0.152 0.270 0.118 6 0 no 0.700 0 2
1 60 ASP QB 41 no 63.6 37.2 0.019 0.050 0.032 9 0 no 0.325 0 0
1 68 VAL QG 6 no 100.0 100.0 0.205 0.205 0.000 33 3 no 0.000 0 0
1 71 SER QB 39 no 81.8 55.2 0.037 0.068 0.030 10 1 no 0.373 0 0
1 73 ASP QB 61 no 59.1 31.9 0.019 0.059 0.040 4 0 no 0.361 0 0
1 75 ASN QB 62 no 45.5 18.0 0.010 0.054 0.044 2 0 no 0.362 0 0
1 80 LEU QD 3 no 100.0 100.0 3.106 3.106 0.000 34 4 no 0.000 0 0
1 82 PHE QB 17 no 68.2 80.6 0.454 0.563 0.109 18 0 yes 1.297 6 13
1 85 TYR QB 18 no 86.4 63.6 0.133 0.209 0.076 16 4 no 0.616 0 1
1 86 VAL QG 2 no 100.0 100.0 1.779 1.779 0.000 37 5 no 0.000 0 0
1 89 LEU QD 14 no 68.2 100.0 0.535 0.535 0.000 23 4 no 0.000 0 0
1 101 LEU QB 30 no 100.0 0.0 0.000 0.009 0.009 12 1 no 0.126 0 0
1 101 LEU QD 5 no 100.0 100.0 2.190 2.190 0.000 33 3 no 0.056 0 0
1 105 PHE QB 20 no 100.0 100.0 0.190 0.190 0.000 15 0 no 0.000 0 0
1 107 LEU QD 1 no 100.0 77.9 0.848 1.089 0.241 38 2 yes 1.156 1 7
1 108 TYR QB 19 no 100.0 94.6 1.374 1.452 0.078 15 0 no 0.357 0 0
1 109 ASP QB 37 no 77.3 36.6 0.093 0.254 0.161 10 0 no 0.726 0 7
1 110 VAL QG 32 no 59.1 100.0 0.154 0.154 0.000 12 2 no 0.007 0 0
1 111 ASP QB 47 no 40.9 19.0 0.065 0.345 0.279 8 2 yes 1.529 2 6
1 118 LYS QB 36 no 86.4 71.9 0.377 0.524 0.147 10 0 no 0.847 0 4
1 121 VAL QG 10 no 100.0 100.0 5.701 5.701 0.000 31 2 no 0.000 0 0
1 122 LEU QB 34 no 95.5 92.3 0.335 0.363 0.028 11 3 no 0.402 0 0
1 122 LEU QD 9 no 100.0 100.0 3.834 3.836 0.002 32 6 no 0.190 0 0
1 123 GLU QB 43 no 100.0 98.9 1.471 1.487 0.016 8 0 no 0.250 0 0
1 125 VAL QG 13 no 100.0 99.8 1.833 1.837 0.003 25 2 no 0.191 0 0
1 133 SER QB 54 no 27.3 64.4 0.004 0.006 0.002 6 0 no 0.134 0 0
1 140 LEU QB 48 no 40.9 14.5 0.386 2.671 2.285 8 3 yes 2.995 15 17
1 140 LEU QD 16 no 100.0 95.0 3.717 3.913 0.196 20 3 yes 1.152 1 5
1 145 ASN QB 53 no 54.5 23.8 0.626 2.631 2.005 6 0 yes 3.367 9 16
1 148 GLU QB 51 no 100.0 95.0 0.980 1.031 0.051 7 1 no 0.459 0 0
1 158 PHE QB 31 no 81.8 36.9 0.157 0.426 0.269 12 2 yes 1.561 2 4
1 161 LYS QB 49 no 72.7 6.8 0.066 0.970 0.903 7 0 yes 2.150 7 13
1 165 LYS QB 27 no 81.8 25.4 0.600 2.359 1.759 13 0 yes 1.750 12 44
1 166 LEU QD 15 no 100.0 52.8 11.625 22.037 10.412 21 4 yes 4.739 22 22
1 168 GLU QB 60 no 54.5 40.1 0.107 0.267 0.160 4 0 no 0.722 0 8
1 169 LYS QB 59 no 50.0 26.3 0.180 0.682 0.503 4 0 yes 1.014 1 19
1 173 GLU QB 46 no 86.4 50.9 0.809 1.588 0.779 8 1 yes 1.237 2 7
1 176 LEU QB 40 no 59.1 66.2 0.283 0.428 0.145 10 2 no 0.630 0 4
1 176 LEU QD 21 no 59.1 9.6 0.372 3.885 3.513 15 2 yes 2.864 25 44
1 178 ASN QB 42 no 63.6 52.8 0.045 0.085 0.040 8 0 no 0.361 0 0
1 180 GLU QB 45 no 95.5 92.2 0.527 0.571 0.044 8 1 no 0.695 0 1
1 182 LEU QD 38 no 100.0 100.0 0.679 0.679 0.000 10 1 no 0.000 0 0
1 184 LEU QB 26 no 100.0 79.7 2.568 3.223 0.655 14 4 yes 1.219 2 21
1 184 LEU QD 8 no 100.0 89.0 2.560 2.877 0.317 32 5 yes 1.477 2 7
1 188 GLU QB 58 no 72.7 37.3 0.048 0.128 0.080 4 0 no 0.550 0 1
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