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 |
|
|
485304 |
2k1e   |
15677 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 28.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.772
_Stereo_assign_list.Total_e_high_states 224.425
_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 4 HIS QB 32 no 85.0 95.6 1.583 1.655 0.072 10 0 no 0.764 0 3
1 9 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 83 no 95.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 15 LEU QD 4 no 100.0 89.7 5.551 6.187 0.635 26 0 yes 1.203 3 11
1 16 GLN QE 82 no 60.0 100.0 0.105 0.105 0.000 4 0 no 0.000 0 0
1 19 LEU QD 8 no 90.0 64.3 1.808 2.813 1.005 24 0 yes 1.155 6 26
1 34 PRO QD 68 no 100.0 98.9 2.240 2.264 0.025 6 0 no 0.452 0 0
1 42 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 ASP QB 44 no 90.0 67.5 1.300 1.925 0.625 9 0 yes 1.872 3 11
1 47 TRP QB 43 no 60.0 11.5 0.102 0.888 0.786 9 0 yes 1.914 6 12
1 49 VAL QG 52 no 100.0 96.0 5.373 5.599 0.226 8 0 yes 1.291 1 4
1 56 GLY QA 56 no 100.0 99.2 1.100 1.109 0.008 8 1 no 0.278 0 0
1 57 TYR QB 64 no 75.0 81.8 0.381 0.466 0.085 7 1 no 0.766 0 2
1 63 VAL QG 24 no 75.0 94.0 0.912 0.970 0.058 12 0 no 0.517 0 1
1 65 GLU QB 51 no 75.0 81.6 0.299 0.367 0.068 8 0 no 0.849 0 1
1 70 VAL QG 31 no 100.0 100.0 3.598 3.599 0.001 10 0 no 0.170 0 0
1 73 GLN QE 81 yes 85.0 35.5 0.549 1.548 0.999 4 0 yes 2.449 5 8
1 74 VAL QG 12 no 95.0 98.9 10.235 10.346 0.111 14 0 no 0.744 0 5
1 81 VAL QG 16 no 95.0 98.6 3.423 3.471 0.047 13 0 no 0.474 0 0
1 82 PHE QB 42 no 95.0 88.3 0.290 0.329 0.039 9 0 no 0.493 0 0
1 84 LEU QD 23 no 100.0 96.9 14.533 15.001 0.468 12 0 yes 1.228 3 11
1 89 LEU QD 60 no 40.0 88.0 0.276 0.314 0.038 7 0 no 0.565 0 2
1 103 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 HIS QB 30 no 95.0 90.2 1.494 1.657 0.163 10 0 yes 1.485 1 2
2 9 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 LEU QB 79 no 90.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
2 15 LEU QD 3 no 100.0 96.9 4.895 5.054 0.159 26 0 no 0.558 0 4
2 16 GLN QE 78 no 40.0 100.0 0.041 0.041 0.000 4 0 no 0.000 0 0
2 19 LEU QD 7 no 95.0 77.5 2.237 2.884 0.648 24 0 yes 1.091 1 21
2 34 PRO QD 67 no 95.0 97.2 1.543 1.588 0.045 6 0 no 0.634 0 2
2 42 PRO QD 87 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.068 0 0
2 43 ASP QB 41 no 95.0 88.9 2.319 2.609 0.291 9 0 yes 1.474 1 6
2 47 TRP QB 40 no 65.0 35.3 0.219 0.621 0.402 9 0 yes 1.201 5 15
2 49 VAL QG 50 no 100.0 96.8 4.777 4.936 0.159 8 0 no 0.940 0 5
2 56 GLY QA 55 no 90.0 97.9 0.799 0.816 0.017 8 1 no 0.358 0 0
2 57 TYR QB 63 no 90.0 76.6 0.399 0.521 0.122 7 1 yes 1.295 1 2
2 63 VAL QG 22 no 65.0 64.6 0.315 0.487 0.173 12 0 no 0.942 0 2
2 65 GLU QB 49 no 60.0 84.8 0.261 0.308 0.047 8 0 no 0.537 0 1
2 70 VAL QG 29 no 95.0 99.1 3.095 3.124 0.029 10 0 no 0.762 0 1
2 73 GLN QE 77 no 30.0 44.4 0.447 1.008 0.561 4 0 yes 1.870 5 7
2 74 VAL QG 11 no 100.0 99.7 9.022 9.047 0.025 14 0 no 0.500 0 2
2 81 VAL QG 15 no 95.0 96.6 2.931 3.035 0.104 13 0 no 0.835 0 2
2 82 PHE QB 39 no 95.0 78.3 0.310 0.396 0.086 9 0 no 0.583 0 2
2 84 LEU QD 21 no 100.0 97.6 14.238 14.588 0.350 12 0 yes 1.023 1 12
2 89 LEU QD 59 no 50.0 71.9 0.434 0.604 0.170 7 0 yes 1.212 1 5
2 103 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 4 HIS QB 28 no 100.0 99.3 1.568 1.580 0.011 10 0 no 0.335 0 0
3 9 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 15 LEU QB 75 no 95.0 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
3 15 LEU QD 2 no 100.0 94.5 6.460 6.839 0.379 26 0 no 0.967 0 8
3 16 GLN QE 74 no 70.0 100.0 0.122 0.122 0.000 4 0 no 0.000 0 0
3 19 LEU QD 6 no 85.0 76.3 1.874 2.455 0.581 24 0 yes 1.155 1 16
3 34 PRO QD 66 no 95.0 98.2 1.702 1.734 0.031 6 0 no 0.445 0 0
3 42 PRO QD 86 no 100.0 37.6 0.009 0.023 0.014 3 0 no 0.676 0 1
3 43 ASP QB 38 no 95.0 81.9 2.020 2.467 0.447 9 0 yes 1.330 2 11
3 47 TRP QB 37 no 60.0 5.3 0.039 0.738 0.698 9 0 yes 1.586 5 14
3 49 VAL QG 48 no 100.0 96.6 4.765 4.931 0.166 8 0 no 0.962 0 4
3 56 GLY QA 54 no 85.0 95.8 0.694 0.725 0.031 8 1 no 0.557 0 1
3 57 TYR QB 62 no 75.0 88.1 0.440 0.500 0.059 7 1 no 0.696 0 2
3 63 VAL QG 20 no 80.0 76.9 0.656 0.853 0.197 12 0 no 0.641 0 9
3 65 GLU QB 47 no 35.0 6.0 0.021 0.346 0.325 8 0 yes 1.847 2 5
3 70 VAL QG 27 no 100.0 99.8 4.084 4.094 0.010 10 0 no 0.266 0 0
3 73 GLN QE 73 yes 90.0 41.5 0.835 2.010 1.176 4 0 yes 2.263 7 13
3 74 VAL QG 10 no 90.0 99.0 9.866 9.968 0.102 14 0 no 0.667 0 3
3 81 VAL QG 14 no 100.0 99.6 4.124 4.141 0.017 13 0 no 0.377 0 0
3 82 PHE QB 36 no 95.0 93.0 0.261 0.280 0.020 9 0 no 0.416 0 0
3 84 LEU QD 19 no 100.0 98.9 15.251 15.414 0.163 12 0 no 0.711 0 5
3 89 LEU QD 58 no 45.0 92.1 0.379 0.412 0.033 7 0 no 0.555 0 1
3 103 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 4 HIS QB 26 no 95.0 97.5 1.583 1.624 0.041 10 0 no 0.684 0 1
4 9 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 15 LEU QB 71 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
4 15 LEU QD 1 no 100.0 93.9 4.707 5.013 0.306 26 0 no 0.955 0 9
4 16 GLN QE 70 no 55.0 99.9 0.134 0.134 0.000 4 0 no 0.038 0 0
4 19 LEU QD 5 no 90.0 70.0 2.194 3.135 0.941 24 0 yes 1.272 4 24
4 34 PRO QD 65 no 100.0 99.9 1.407 1.409 0.001 6 0 no 0.087 0 0
4 42 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 43 ASP QB 35 no 95.0 84.8 1.882 2.220 0.338 9 0 yes 1.142 3 7
4 47 TRP QB 34 yes 80.0 28.2 0.182 0.643 0.462 9 0 yes 1.459 2 11
4 49 VAL QG 46 no 95.0 93.5 4.639 4.963 0.324 8 0 yes 1.441 2 6
4 56 GLY QA 53 no 95.0 97.4 0.977 1.003 0.026 8 1 no 0.582 0 1
4 57 TYR QB 61 no 60.0 84.2 0.443 0.526 0.083 7 1 no 0.988 0 2
4 63 VAL QG 18 no 70.0 82.2 0.478 0.581 0.103 12 0 no 0.516 0 1
4 65 GLU QB 45 no 80.0 70.0 0.173 0.248 0.074 8 0 no 0.659 0 2
4 70 VAL QG 25 no 100.0 100.0 3.644 3.644 0.000 10 0 no 0.050 0 0
4 73 GLN QE 69 yes 90.0 67.1 0.219 0.326 0.107 4 0 yes 1.060 1 2
4 74 VAL QG 9 no 95.0 99.1 10.070 10.156 0.087 14 0 no 0.655 0 5
4 81 VAL QG 13 no 100.0 99.5 3.915 3.934 0.019 13 0 no 0.474 0 0
4 82 PHE QB 33 no 95.0 87.7 0.287 0.327 0.040 9 0 no 0.601 0 2
4 84 LEU QD 17 no 95.0 96.4 11.618 12.055 0.437 12 0 yes 1.229 5 6
4 89 LEU QD 57 no 65.0 85.2 0.442 0.519 0.077 7 0 no 0.865 0 2
4 103 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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