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 |
|
|
562429 |
2lra   |
18355 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lra
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 49.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 350.917
_Stereo_assign_list.Total_e_high_states 777.433
_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 3 MET QG 28 no 70.0 43.7 1.673 3.828 2.154 10 2 yes 1.530 7 18
1 5 PHE QB 13 no 100.0 9.3 4.349 46.818 42.470 15 7 yes 4.206 19 45
1 5 PHE QD 30 yes 100.0 92.8 58.722 63.246 4.523 10 3 yes 1.606 14 23
1 5 PHE QE 11 yes 100.0 88.0 54.626 62.082 7.456 17 7 yes 2.440 20 44
1 6 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLY QA 64 no 0.0 0.0 0.000 0.112 0.112 4 0 no 0.515 0 1
1 8 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASP QB 35 no 80.0 32.6 0.585 1.791 1.207 8 1 yes 1.042 1 9
1 10 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 33 no 100.0 85.0 6.326 7.445 1.119 9 1 yes 1.220 5 11
1 13 GLY QA 51 no 80.0 94.0 1.252 1.331 0.079 6 3 no 0.455 0 0
1 14 PRO QD 50 no 100.0 0.0 0.000 0.059 0.059 6 2 no 0.479 0 0
1 14 PRO QG 70 no 90.0 62.3 1.927 3.093 1.165 3 1 yes 1.773 5 7
1 15 ASP QB 49 no 100.0 0.0 0.000 1.928 1.928 6 2 yes 1.023 1 5
1 17 ASP QB 32 no 100.0 67.5 1.366 2.024 0.657 9 0 yes 1.040 1 8
1 18 ARG QB 7 no 80.0 10.2 1.619 15.841 14.222 20 10 yes 2.822 20 33
1 18 ARG QD 38 no 0.0 0.0 0.000 7.648 7.648 8 6 yes 1.366 3 9
1 18 ARG QG 27 no 90.0 52.8 4.094 7.747 3.653 10 0 yes 1.880 16 28
1 20 ARG QB 12 no 100.0 73.5 25.172 34.256 9.084 16 3 yes 1.841 27 32
1 20 ARG QD 48 no 100.0 0.0 0.000 0.166 0.166 6 2 no 0.980 0 2
1 20 ARG QG 14 no 100.0 74.2 20.748 27.980 7.232 14 1 yes 1.945 17 33
1 24 VAL QG 26 no 10.0 0.0 0.000 1.390 1.390 10 0 yes 1.642 6 10
1 25 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QE 31 no 100.0 60.4 0.954 1.581 0.626 9 0 yes 1.253 3 6
1 25 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 27 VAL QG 69 no 60.0 33.0 0.122 0.370 0.248 3 0 yes 1.055 1 6
1 28 PRO QB 82 no 100.0 81.2 2.695 3.317 0.622 2 0 yes 1.110 2 7
1 28 PRO QD 41 no 100.0 87.8 6.658 7.585 0.928 7 2 no 0.476 0 0
1 28 PRO QG 68 no 100.0 50.7 9.745 19.201 9.457 3 0 yes 2.544 27 29
1 30 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.015 0 0
1 34 GLU QG 66 no 10.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 35 VAL QG 25 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.230 0 0
1 36 GLU QB 61 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.257 0 0
1 36 GLU QG 39 no 70.0 82.0 0.543 0.663 0.119 7 0 no 0.896 0 2
1 38 GLU QB 79 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.233 0 0
1 38 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 41 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 41 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 46 TYR QB 3 no 90.0 39.8 5.398 13.571 8.173 24 11 yes 2.472 30 59
1 46 TYR QD 18 no 70.0 62.7 29.720 47.399 17.679 13 4 yes 4.028 32 43
1 46 TYR QE 10 no 70.0 49.7 48.939 98.373 49.434 18 9 yes 5.113 47 70
1 47 GLY QA 34 yes 100.0 65.3 2.820 4.320 1.500 9 2 yes 1.254 2 13
1 48 VAL QG 45 no 100.0 0.0 0.000 0.417 0.417 6 0 yes 1.003 1 6
1 49 LEU QB 21 no 100.0 96.0 1.920 2.000 0.080 12 4 no 0.293 0 0
1 49 LEU QD 9 no 100.0 45.2 9.843 21.785 11.942 19 8 yes 2.341 34 52
1 50 VAL QG 24 no 90.0 0.4 0.008 1.790 1.782 10 0 yes 1.414 11 16
1 52 ARG QB 15 no 100.0 0.0 0.000 1.064 1.064 14 6 yes 1.027 6 11
1 52 ARG QD 58 no 30.0 7.7 0.034 0.444 0.410 4 0 no 0.777 0 7
1 52 ARG QG 57 no 100.0 0.0 0.000 0.269 0.269 4 0 no 0.751 0 4
1 53 PRO QD 37 no 40.0 3.2 0.003 0.084 0.081 8 4 no 0.000 0 0
1 54 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 77 no 100.0 89.6 2.642 2.949 0.307 2 0 yes 1.617 1 1
1 57 ARG QB 17 no 100.0 54.2 4.618 8.528 3.909 13 1 yes 2.311 16 32
1 57 ARG QD 44 no 100.0 0.0 0.000 0.243 0.243 6 0 yes 1.062 1 2
1 57 ARG QG 29 no 80.0 63.4 1.597 2.517 0.920 10 3 no 0.988 0 10
1 58 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QG 23 no 100.0 0.0 0.000 0.634 0.634 10 0 yes 1.044 2 8
1 60 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 HIS QB 2 no 90.0 21.5 1.935 9.016 7.081 24 7 yes 1.916 28 69
1 62 LEU QB 1 no 100.0 37.6 15.954 42.395 26.441 31 16 yes 3.576 49 67
1 62 LEU QD 6 no 100.0 56.5 14.691 26.012 11.322 21 11 yes 2.067 21 34
1 63 ASP QB 4 no 60.0 24.1 0.993 4.123 3.130 21 4 yes 1.706 10 36
1 64 ARG QB 22 no 100.0 12.0 1.439 11.978 10.539 11 6 yes 1.172 1 6
1 64 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 ARG QG 36 no 100.0 83.7 4.568 5.458 0.890 8 3 no 0.872 0 7
1 65 ASP QB 40 no 80.0 41.3 0.529 1.283 0.753 7 2 yes 1.672 3 5
1 66 PHE QB 19 no 100.0 68.0 6.176 9.084 2.908 13 7 no 0.894 0 7
1 66 PHE QD 16 no 60.0 53.2 22.855 42.924 20.068 14 7 yes 3.282 50 54
1 66 PHE QE 5 no 60.0 43.2 34.725 80.317 45.592 21 11 yes 5.216 107 132
1 67 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QD 42 no 0.0 0.0 0.000 0.059 0.059 6 0 no 0.474 0 0
1 67 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 8 no 100.0 83.0 7.935 9.555 1.621 19 7 yes 0.846 0 21
1 69 LEU QD 20 no 100.0 58.9 3.016 5.122 2.106 12 4 yes 1.171 10 10
1 70 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.178 0 0
1 73 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 73 PRO QD 52 no 100.0 65.9 0.745 1.130 0.385 5 0 yes 1.314 1 4
1 73 PRO QG 71 no 70.0 13.9 0.128 0.925 0.796 2 0 yes 1.169 6 8
1 80 LEU QB 87 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 80 LEU QD 53 no 100.0 97.1 0.091 0.093 0.003 4 0 no 0.116 0 0
stop_
save_
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