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 |
|
|
590987 |
2n0k   |
25527 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n0k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 19.7
_Stereo_assign_list.Deassign_count 54
_Stereo_assign_list.Deassign_percentage 71.1
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 284.678
_Stereo_assign_list.Total_e_high_states 392.724
_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 SER QB 62 no 88.9 38.0 0.045 0.118 0.073 3 0 no 0.564 0 2
1 7 LEU QB 53 no 55.6 1.4 0.122 8.955 8.833 5 0 yes 3.007 23 25
1 11 ARG QB 74 no 33.3 39.0 0.067 0.172 0.105 2 0 no 0.776 0 2
1 12 PHE QB 73 no 88.9 13.6 0.022 0.163 0.141 2 0 no 0.388 0 0
1 13 SER QB 6 no 100.0 78.0 1.197 1.533 0.337 19 8 no 0.670 0 4
1 14 VAL QG 2 no 66.7 9.4 1.639 17.350 15.711 31 3 yes 2.776 36 124
1 15 ASN QB 37 yes 88.9 54.2 1.443 2.664 1.221 9 2 no 0.316 0 0
1 15 ASN QD 76 yes 77.8 94.5 0.584 0.618 0.034 1 0 no 0.316 0 0
1 17 ASP QB 72 no 100.0 62.3 0.020 0.032 0.012 2 0 no 0.166 0 0
1 18 VAL QG 11 yes 77.8 28.8 3.000 10.407 7.407 14 0 yes 3.154 17 45
1 20 HIS QB 20 yes 88.9 29.3 1.001 3.412 2.411 12 2 yes 2.129 4 21
1 22 SER QB 31 no 66.7 34.0 0.561 1.648 1.087 10 1 yes 1.018 1 10
1 26 LEU QD 13 no 88.9 40.5 4.246 10.493 6.247 13 3 yes 2.849 21 39
1 28 VAL QG 71 no 77.8 11.4 0.062 0.547 0.485 2 0 yes 0.983 0 7
1 32 GLY QA 27 no 100.0 15.6 0.483 3.098 2.615 10 0 yes 1.293 7 28
1 37 VAL QG 30 no 88.9 20.3 5.986 29.446 23.460 10 1 yes 4.797 22 32
1 38 HIS QB 9 yes 88.9 15.5 0.234 1.506 1.273 15 0 yes 1.684 3 6
1 39 GLY QA 33 no 100.0 63.5 3.904 6.150 2.245 10 2 yes 1.881 13 16
1 41 HIS QB 41 no 77.8 41.9 1.321 3.152 1.831 8 2 yes 1.465 2 4
1 44 ARG QB 26 no 100.0 19.9 3.231 16.256 13.024 10 0 yes 3.351 21 28
1 44 ARG QD 43 yes 88.9 48.1 11.332 23.541 12.209 7 0 yes 3.554 28 37
1 48 HIS QB 16 no 77.8 18.6 0.105 0.563 0.458 12 0 no 0.984 0 4
1 49 GLY QA 56 no 88.9 46.5 0.277 0.596 0.319 4 0 yes 0.601 0 6
1 50 PHE QB 39 no 44.4 1.3 0.020 1.545 1.525 8 0 yes 0.982 0 23
1 51 ILE QG 61 no 77.8 68.9 2.994 4.348 1.354 3 0 yes 1.648 3 11
1 52 SER QB 8 no 100.0 42.4 2.593 6.116 3.523 15 0 yes 2.054 11 27
1 55 PHE QB 45 no 55.6 14.8 2.157 14.547 12.390 7 1 yes 2.792 9 18
1 56 HIS QB 51 no 55.6 18.1 0.194 1.076 0.882 6 0 yes 1.567 4 5
1 60 ARG QB 50 no 55.6 10.9 0.087 0.803 0.716 6 0 yes 1.202 4 5
1 62 PRO QD 15 no 44.4 2.6 0.151 5.715 5.564 12 0 yes 3.155 16 34
1 64 ASP QB 49 no 100.0 77.1 0.116 0.151 0.035 6 0 no 0.257 0 0
1 66 ASP QB 70 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 68 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 60 no 33.3 32.1 0.452 1.409 0.957 3 0 yes 1.410 5 7
1 78 GLY QA 55 no 100.0 86.9 2.453 2.824 0.371 4 0 yes 1.315 1 3
1 82 VAL QG 19 yes 88.9 30.7 0.370 1.202 0.832 12 2 yes 1.441 4 12
1 83 ASP QB 4 no 44.4 0.2 0.007 4.747 4.739 28 9 yes 2.712 11 21
1 84 GLY QA 23 no 77.8 10.6 0.882 8.327 7.445 11 0 yes 2.502 15 32
2 3 SER QB 59 no 88.9 38.3 0.045 0.117 0.072 3 0 no 0.560 0 2
2 7 LEU QB 52 no 55.6 1.4 0.123 8.957 8.834 5 0 yes 3.006 23 25
2 11 ARG QB 68 no 33.3 38.7 0.066 0.172 0.105 2 0 no 0.777 0 2
2 12 PHE QB 67 no 88.9 13.7 0.022 0.162 0.140 2 0 no 0.387 0 0
2 13 SER QB 5 no 100.0 78.1 1.196 1.531 0.336 19 8 no 0.669 0 4
2 14 VAL QG 1 no 66.7 8.8 1.530 17.380 15.850 31 3 yes 2.776 37 124
2 15 ASN QB 36 yes 88.9 54.2 1.445 2.664 1.219 9 2 no 0.316 0 0
2 15 ASN QD 75 yes 77.8 94.5 0.586 0.620 0.034 1 0 no 0.316 0 0
2 17 ASP QB 66 no 100.0 62.2 0.020 0.032 0.012 2 0 no 0.168 0 0
2 18 VAL QG 10 yes 77.8 28.8 2.998 10.402 7.404 14 0 yes 3.154 17 45
2 20 HIS QB 18 yes 88.9 28.2 0.951 3.369 2.417 12 2 yes 2.130 4 22
2 22 SER QB 29 no 66.7 34.1 0.562 1.650 1.088 10 1 yes 1.018 1 10
2 26 LEU QD 12 no 88.9 40.5 4.249 10.498 6.249 13 3 yes 2.847 21 39
2 28 VAL QG 65 no 77.8 11.4 0.062 0.547 0.484 2 0 yes 0.983 0 7
2 32 GLY QA 25 no 100.0 15.6 0.483 3.099 2.615 10 0 yes 1.293 7 28
2 37 VAL QG 28 no 88.9 20.3 5.983 29.436 23.453 10 1 yes 4.789 22 32
2 38 HIS QB 7 yes 88.9 15.3 0.230 1.505 1.275 15 0 yes 1.684 3 6
2 39 GLY QA 32 no 100.0 63.4 3.894 6.141 2.247 10 2 yes 1.880 13 17
2 41 HIS QB 40 no 77.8 41.9 1.318 3.147 1.829 8 2 yes 1.465 2 4
2 44 ARG QB 24 no 100.0 19.9 3.230 16.254 13.023 10 0 yes 3.350 21 28
2 44 ARG QD 42 yes 88.9 48.1 11.328 23.544 12.215 7 0 yes 3.555 28 37
2 48 HIS QB 35 no 66.7 3.7 0.011 0.293 0.282 9 0 no 0.723 0 2
2 49 GLY QA 34 yes 77.8 36.8 1.449 3.943 2.494 9 0 yes 2.861 4 15
2 50 PHE QB 38 no 44.4 1.4 0.021 1.545 1.524 8 0 yes 0.980 0 23
2 51 ILE QG 58 no 77.8 68.9 2.995 4.348 1.354 3 0 yes 1.647 3 11
2 52 SER QB 22 no 100.0 56.1 2.993 5.337 2.344 11 0 yes 2.053 6 18
2 55 PHE QB 44 no 55.6 14.8 2.157 14.541 12.384 7 1 yes 2.791 9 18
2 56 HIS QB 48 no 55.6 18.8 0.201 1.073 0.872 6 0 yes 1.564 4 5
2 60 ARG QB 47 no 55.6 11.1 0.089 0.805 0.716 6 0 yes 1.201 4 5
2 62 PRO QD 14 no 44.4 2.7 0.152 5.716 5.565 12 0 yes 3.154 16 34
2 64 ASP QB 46 no 100.0 77.2 0.116 0.150 0.034 6 0 no 0.255 0 0
2 66 ASP QB 64 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.050 0 0
2 68 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 SER QB 57 no 33.3 32.3 0.456 1.413 0.957 3 0 yes 1.410 5 7
2 78 GLY QA 54 no 100.0 86.8 2.454 2.826 0.372 4 0 yes 1.315 1 3
2 82 VAL QG 17 yes 100.0 31.4 0.376 1.198 0.821 12 2 yes 1.442 4 12
2 83 ASP QB 3 no 44.4 0.2 0.009 4.747 4.739 28 9 yes 2.711 11 21
2 84 GLY QA 21 no 77.8 10.6 0.884 8.330 7.447 11 0 yes 2.503 15 32
stop_
save_
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