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 |
|
|
380942 |
1ir5   |
5243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ir5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 63.9
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 54.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 72.823
_Stereo_assign_list.Total_e_high_states 164.576
_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 DC Q2' 9 yes 100.0 35.3 0.892 2.529 1.637 15 15 yes 1.341 9 120
1 2 DA Q2' 1 yes 100.0 35.2 3.561 10.115 6.555 25 23 yes 1.615 25 43
1 2 DA Q5' 45 no 100.0 46.0 0.087 0.190 0.103 5 5 yes 1.058 3 20
1 2 DA Q6 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 3 DC Q2' 14 no 95.0 33.9 0.734 2.164 1.430 13 11 yes 1.215 10 61
1 3 DC Q4 17 yes 100.0 42.5 2.885 6.790 3.906 13 12 yes 1.931 57 84
1 4 DT Q2' 13 yes 100.0 9.2 0.141 1.537 1.396 13 9 yes 1.089 21 49
1 5 DA Q2' 10 yes 100.0 95.8 2.632 2.748 0.116 14 7 no 0.246 0 0
1 5 DA Q5' 43 yes 100.0 70.6 1.616 2.290 0.674 5 1 yes 0.884 0 22
1 5 DA Q6 52 no 45.0 92.2 0.045 0.049 0.004 2 0 no 0.230 0 0
1 6 DC Q2' 3 yes 100.0 84.1 2.789 3.316 0.527 17 1 yes 0.571 0 19
1 6 DC Q4 24 no 95.0 93.5 6.451 6.901 0.450 10 3 yes 1.281 1 2
1 7 DT Q2' 6 yes 100.0 7.2 0.417 5.769 5.352 15 11 yes 2.305 80 177
1 8 DC Q2' 5 yes 100.0 36.6 4.124 11.255 7.131 16 14 yes 0.925 0 168
1 8 DC Q4 27 no 100.0 61.8 0.934 1.510 0.577 9 0 yes 0.717 0 20
1 9 DT Q2' 16 yes 100.0 63.1 8.471 13.417 4.946 13 12 yes 2.306 80 180
1 10 DT Q2' 34 yes 100.0 95.2 2.041 2.144 0.103 8 2 yes 0.666 0 20
1 11 DT Q2' 33 yes 100.0 96.2 2.544 2.645 0.101 8 0 no 0.327 0 0
1 12 DG Q2' 26 yes 100.0 97.2 4.907 5.050 0.143 9 0 no 0.377 0 0
1 12 DG Q5' 56 no 85.0 37.1 0.017 0.047 0.030 2 1 no 0.261 0 0
1 13 DT Q2' 18 yes 100.0 84.9 2.485 2.928 0.443 12 5 no 0.610 0 9
1 14 DA Q2' 19 yes 100.0 33.0 1.025 3.104 2.079 12 8 yes 0.636 0 11
1 14 DA Q5' 44 yes 100.0 62.5 1.351 2.162 0.811 5 2 yes 0.915 0 20
1 14 DA Q6 51 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.310 0 0
1 15 DG Q2' 12 yes 100.0 28.0 0.916 3.269 2.352 14 12 yes 1.274 23 78
1 16 DT Q2' 25 yes 95.0 42.3 1.475 3.490 2.015 10 10 yes 1.437 40 97
1 17 DG Q2' 38 yes 100.0 84.1 1.461 1.738 0.277 7 7 yes 1.400 20 40
1 17 DG Q5' 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 1 DC Q2' 4 yes 100.0 55.1 3.133 5.686 2.554 17 17 yes 0.869 0 51
2 2 DA Q2' 2 yes 100.0 44.3 2.794 6.306 3.512 23 22 yes 1.662 63 105
2 2 DA Q5' 31 no 100.0 87.6 1.623 1.852 0.229 9 6 yes 1.473 12 20
2 2 DA Q6 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 DC Q2' 8 yes 100.0 36.4 1.184 3.250 2.066 15 13 yes 1.171 4 60
2 3 DC Q4 15 yes 100.0 22.0 1.839 8.352 6.513 13 12 yes 1.640 30 45
2 4 DT Q2' 11 yes 100.0 15.6 0.194 1.242 1.048 14 10 yes 0.867 0 46
2 5 DA Q2' 28 yes 100.0 96.3 1.840 1.911 0.071 9 2 no 0.250 0 0
2 5 DA Q5' 55 no 100.0 0.0 0.000 0.000 0.000 2 1 yes 0.584 0 10
2 5 DA Q6 49 yes 100.0 100.0 0.392 0.392 0.000 2 0 no 0.000 0 0
2 6 DC Q2' 23 yes 100.0 99.2 6.244 6.297 0.053 10 1 no 0.253 0 0
2 6 DC Q4 37 yes 100.0 97.9 5.423 5.539 0.116 7 0 no 0.303 0 0
2 7 DA Q2' 35 yes 100.0 36.1 0.112 0.310 0.198 8 3 no 0.465 0 0
2 7 DA Q5' 39 no 85.0 5.9 0.020 0.335 0.315 6 1 yes 0.558 0 20
2 8 DA Q2' 30 yes 100.0 43.7 0.785 1.794 1.009 9 3 no 0.465 0 0
2 8 DA Q5' 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 8 DA Q6 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 DA Q2' 42 yes 100.0 91.2 1.043 1.143 0.100 5 1 no 0.377 0 0
2 9 DA Q5' 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 9 DA Q6 41 no 100.0 94.4 0.711 0.753 0.043 5 0 no 0.241 0 0
2 10 DG Q2' 22 yes 100.0 88.7 0.411 0.464 0.052 10 1 no 0.261 0 0
2 11 DA Q2' 40 yes 100.0 84.4 0.594 0.703 0.109 6 2 no 0.480 0 0
2 11 DA Q5' 54 no 90.0 41.1 0.011 0.026 0.015 2 1 no 0.155 0 0
2 11 DA Q6 48 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.246 0 0
2 12 DG Q2' 29 yes 100.0 36.8 0.764 2.076 1.312 9 3 yes 1.481 20 60
2 13 DT Q2' 20 yes 100.0 76.5 2.164 2.830 0.666 11 6 yes 1.406 20 29
2 14 DA Q2' 36 yes 100.0 55.9 1.192 2.132 0.939 8 4 yes 1.053 13 73
2 14 DA Q5' 46 no 100.0 51.5 0.135 0.263 0.128 4 2 no 0.381 0 0
2 14 DA Q6 47 no 0.0 0.0 0.000 0.075 0.075 2 0 no 0.456 0 0
2 15 DG Q2' 7 yes 100.0 37.3 1.942 5.212 3.270 15 12 yes 0.926 0 39
2 16 DT Q2' 21 yes 100.0 39.0 2.228 5.717 3.490 11 10 yes 1.004 1 39
2 17 DG Q2' 32 yes 100.0 35.9 0.974 2.712 1.738 9 7 yes 0.510 0 15
2 17 DG Q5' 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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