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 |
|
|
607200 |
5jtl   |
30080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 49
_Stereo_assign_list.Deassign_percentage 59.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 203.264
_Stereo_assign_list.Total_e_high_states 397.767
_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 31 VAL QG 57 no 45.0 4.1 1.961 48.207 46.246 4 0 yes 10.514 35 45
1 40 VAL QG 10 no 80.0 26.1 1.996 7.633 5.637 9 7 yes 4.837 25 40
1 42 LEU QD 64 no 60.0 19.6 0.422 2.148 1.727 4 4 yes 1.020 1 10
1 44 LEU QD 77 no 80.0 73.0 1.788 2.449 0.661 2 0 yes 2.176 5 6
1 51 LEU QD 59 no 100.0 100.0 0.674 0.674 0.000 4 1 no 0.000 0 0
1 55 VAL QG 14 no 100.0 100.0 1.649 1.649 0.000 8 1 no 0.000 0 0
1 58 VAL QG 16 no 95.0 70.1 7.923 11.302 3.379 8 2 yes 2.240 21 34
1 59 VAL QG 56 no 100.0 100.0 0.108 0.108 0.000 4 0 no 0.000 0 0
1 60 LEU QD 42 no 100.0 100.0 4.703 4.703 0.000 6 2 no 0.000 0 0
1 62 VAL QG 18 no 100.0 100.0 2.171 2.171 0.000 8 3 no 0.000 0 0
1 64 VAL QG 29 no 100.0 82.4 7.935 9.625 1.689 7 3 yes 2.536 8 23
1 68 LEU QD 69 no 65.0 7.3 0.569 7.839 7.270 3 0 yes 3.803 29 34
1 75 LEU QD 55 no 100.0 100.0 9.923 9.925 0.002 4 0 no 0.131 0 0
1 78 VAL QG 3 no 100.0 92.8 6.956 7.493 0.537 10 0 yes 1.906 4 5
1 98 LEU QD 63 no 60.0 11.5 0.789 6.883 6.094 4 2 yes 5.065 12 25
1 118 VAL QG 39 no 55.0 6.2 0.231 3.745 3.514 6 0 yes 3.051 22 23
1 126 LEU QD 33 no 45.0 5.8 0.249 4.308 4.059 7 5 yes 2.357 10 28
1 128 LEU QD 21 no 60.0 5.0 0.325 6.517 6.192 8 5 yes 3.035 23 47
1 131 VAL QG 46 no 65.0 9.1 1.068 11.794 10.726 5 1 yes 5.354 25 30
1 136 LEU QD 68 no 60.0 12.8 1.546 12.059 10.513 3 0 yes 4.342 24 31
1 141 LEU QD 81 no 85.0 100.0 0.999 0.999 0.000 1 0 no 0.044 0 0
2 31 VAL QG 58 no 50.0 25.5 0.896 3.508 2.612 4 1 yes 2.273 17 22
2 40 VAL QG 48 no 65.0 24.9 1.030 4.141 3.111 5 3 yes 3.996 5 12
2 42 LEU QD 79 no 35.0 51.0 0.693 1.358 0.665 2 1 yes 2.558 3 5
2 44 LEU QD 82 no 30.0 9.9 0.073 0.737 0.665 1 1 yes 1.858 2 2
2 51 LEU QD 45 no 100.0 99.0 1.140 1.151 0.011 5 1 no 0.263 0 0
2 55 VAL QG 27 no 100.0 100.0 0.841 0.841 0.000 7 1 no 0.000 0 0
2 58 VAL QG 54 no 85.0 86.4 0.643 0.744 0.101 4 0 no 0.936 0 2
2 59 VAL QG 25 no 100.0 100.0 5.910 5.910 0.000 7 0 no 0.050 0 0
2 60 LEU QD 78 no 65.0 62.1 0.440 0.708 0.268 2 1 yes 1.273 2 4
2 62 VAL QG 43 no 100.0 91.4 2.793 3.056 0.263 6 3 yes 1.377 2 5
2 64 VAL QG 32 no 100.0 96.6 2.864 2.963 0.100 7 4 yes 1.019 1 2
2 68 LEU QD 13 no 100.0 99.7 5.190 5.203 0.013 8 1 no 0.514 0 1
2 75 LEU QD 53 no 100.0 99.9 5.356 5.363 0.007 4 0 no 0.269 0 0
2 78 VAL QG 2 no 100.0 100.0 9.097 9.098 0.001 10 0 no 0.098 0 0
2 98 LEU QD 38 no 85.0 76.6 2.168 2.831 0.663 6 0 yes 1.405 4 15
2 118 VAL QG 7 no 100.0 99.7 4.990 5.006 0.016 9 0 no 0.530 0 1
2 126 LEU QD 71 no 70.0 83.6 0.526 0.629 0.103 3 1 yes 1.184 1 1
2 128 LEU QD 50 no 30.0 10.5 0.321 3.045 2.724 5 4 yes 3.343 5 7
2 131 VAL QG 67 no 50.0 1.5 0.016 1.123 1.106 3 0 yes 2.079 8 16
2 136 LEU QD 52 no 60.0 28.6 0.972 3.404 2.432 4 0 yes 2.760 15 29
2 141 LEU QD 76 no 70.0 25.6 5.095 19.935 14.840 2 0 yes 8.547 16 20
3 31 VAL QG 37 no 70.0 24.4 2.019 8.271 6.251 6 0 yes 4.077 20 26
3 40 VAL QG 62 no 40.0 13.3 0.003 0.026 0.022 4 2 no 0.403 0 0
3 42 LEU QD 34 no 80.0 54.2 1.401 2.587 1.186 7 6 yes 1.346 6 9
3 44 LEU QD 17 yes 80.0 20.3 1.469 7.221 5.752 8 3 yes 4.930 20 36
3 51 LEU QD 70 no 100.0 98.6 0.149 0.151 0.002 3 1 no 0.110 0 0
3 55 VAL QG 26 no 100.0 100.0 1.152 1.152 0.000 7 1 no 0.044 0 0
3 58 VAL QG 61 no 100.0 100.0 0.957 0.957 0.000 4 2 no 0.000 0 0
3 59 VAL QG 24 no 100.0 99.9 4.529 4.532 0.003 7 0 no 0.230 0 0
3 60 LEU QD 47 no 55.0 9.0 0.955 10.611 9.656 5 2 yes 6.471 15 31
3 62 VAL QG 19 no 95.0 81.7 2.943 3.602 0.659 8 4 yes 1.361 2 4
3 64 VAL QG 20 no 100.0 96.8 2.555 2.640 0.085 8 5 yes 1.091 1 2
3 68 LEU QD 51 no 80.0 30.2 0.813 2.688 1.876 4 0 yes 2.727 11 14
3 75 LEU QD 23 no 100.0 97.1 4.297 4.424 0.126 7 0 no 0.760 0 3
3 78 VAL QG 12 no 100.0 100.0 3.411 3.411 0.000 8 0 no 0.000 0 0
3 98 LEU QD 60 no 50.0 66.8 0.456 0.683 0.227 4 2 yes 1.581 2 3
3 118 VAL QG 36 no 100.0 89.9 1.017 1.132 0.114 6 0 no 0.944 0 4
3 126 LEU QD 73 no 60.0 51.4 0.111 0.216 0.105 3 2 no 0.819 0 2
3 128 LEU QD 9 no 100.0 77.3 6.420 8.303 1.883 9 6 yes 2.751 10 17
3 131 VAL QG 72 no 75.0 71.9 3.327 4.630 1.303 3 2 yes 2.529 5 8
3 136 LEU QD 75 no 55.0 33.7 2.239 6.643 4.404 2 0 yes 3.840 21 24
4 31 VAL QG 4 no 55.0 4.7 0.040 0.841 0.802 10 2 yes 1.038 2 19
4 40 VAL QG 31 no 60.0 75.6 1.030 1.363 0.333 7 4 yes 1.752 12 15
4 42 LEU QD 30 no 55.0 1.7 0.182 10.552 10.370 7 4 yes 6.362 38 46
4 44 LEU QD 49 no 75.0 5.3 0.300 5.702 5.402 5 4 yes 3.329 8 16
4 51 LEU QD 74 no 70.0 70.9 0.318 0.449 0.130 2 0 no 0.652 0 3
4 55 VAL QG 35 no 100.0 83.3 1.952 2.342 0.391 6 0 yes 2.139 2 2
4 58 VAL QG 15 no 50.0 43.9 1.730 3.939 2.209 8 2 yes 2.120 16 30
4 59 VAL QG 66 no 100.0 97.9 0.576 0.589 0.012 3 0 no 0.392 0 0
4 60 LEU QD 44 no 60.0 97.8 0.583 0.596 0.013 5 1 no 0.514 0 1
4 62 VAL QG 6 no 100.0 96.3 11.314 11.750 0.436 10 5 yes 1.162 1 4
4 64 VAL QG 1 no 100.0 99.4 3.409 3.430 0.021 11 5 no 0.405 0 0
4 68 LEU QD 41 no 100.0 100.0 6.922 6.923 0.001 6 2 no 0.086 0 0
4 75 LEU QD 65 no 100.0 99.2 4.179 4.212 0.033 3 0 no 0.491 0 0
4 78 VAL QG 11 no 100.0 99.9 6.899 6.903 0.004 8 0 no 0.148 0 0
4 98 LEU QD 40 no 55.0 3.9 0.055 1.406 1.350 6 2 yes 1.618 4 21
4 118 VAL QG 8 no 100.0 100.0 1.807 1.807 0.000 9 1 no 0.000 0 0
4 126 LEU QD 22 no 100.0 99.9 2.247 2.250 0.003 8 6 no 0.235 0 0
4 128 LEU QD 5 no 90.0 54.2 3.452 6.367 2.915 10 4 yes 3.184 15 32
4 131 VAL QG 28 no 80.0 21.9 1.795 8.181 6.386 7 2 yes 3.765 24 38
4 141 LEU QD 80 no 40.0 34.6 0.450 1.301 0.851 1 0 yes 3.202 4 5
stop_
save_
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