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 |
|
|
635490 |
5o9b   |
34149 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o9b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 35.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 47.137
_Stereo_assign_list.Total_e_high_states 175.869
_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 20 ARG QB 60 no 95.0 100.0 0.003 0.003 0.000 1 0 no 0.159 0 0
1 21 ARG QB 32 yes 95.0 91.9 2.250 2.448 0.198 13 4 no 0.844 0 1
1 21 ARG QD 59 no 10.0 43.4 0.011 0.025 0.014 2 2 no 0.324 0 0
1 21 ARG QG 55 no 85.0 26.2 0.074 0.284 0.209 4 2 no 0.672 0 3
1 23 GLY QA 51 no 90.0 93.3 0.771 0.826 0.055 5 0 no 0.535 0 1
1 25 CYS QB 24 yes 90.0 74.6 0.566 0.760 0.193 16 2 no 0.508 0 1
1 26 CYS QB 2 yes 100.0 95.6 3.660 3.829 0.169 34 1 no 0.312 0 0
1 28 ASN QB 8 yes 100.0 96.6 0.486 0.503 0.017 22 4 no 0.192 0 0
1 28 ASN QD 22 yes 90.0 30.4 0.607 1.995 1.388 17 11 no 0.822 0 4
1 29 CYS QB 27 yes 85.0 21.0 1.093 5.191 4.099 15 6 no 0.822 0 2
1 30 GLN QB 39 yes 100.0 92.5 0.861 0.931 0.070 10 2 no 0.508 0 1
1 30 GLN QE 56 no 45.0 80.2 0.382 0.476 0.094 4 4 no 0.665 0 3
1 30 GLN QG 53 no 65.0 70.1 0.232 0.330 0.099 5 4 no 0.665 0 3
1 36 LEU QB 41 no 70.0 10.5 0.057 0.542 0.486 9 4 no 0.132 0 0
1 36 LEU QD 36 yes 100.0 92.7 8.066 8.705 0.639 12 6 yes 1.569 10 11
1 37 TRP QB 23 yes 90.0 43.7 0.266 0.609 0.343 16 2 no 0.551 0 1
1 38 ARG QB 47 yes 100.0 98.2 1.341 1.366 0.024 8 4 no 0.186 0 0
1 38 ARG QD 49 yes 100.0 99.6 3.391 3.404 0.014 7 4 no 0.254 0 0
1 38 ARG QG 57 no 70.0 49.4 0.108 0.219 0.111 3 2 no 0.778 0 2
1 39 ARG QB 42 yes 80.0 42.2 0.804 1.908 1.104 9 5 yes 1.321 8 33
1 39 ARG QD 43 no 70.0 83.1 1.630 1.962 0.332 9 6 no 0.971 0 7
1 39 ARG QG 31 yes 95.0 74.8 3.556 4.757 1.201 13 4 yes 1.661 6 23
1 40 ASN QB 7 no 100.0 97.0 2.021 2.083 0.062 24 12 no 0.220 0 0
1 40 ASN QD 3 no 100.0 95.7 2.659 2.778 0.119 32 21 no 0.389 0 0
1 42 ASN QB 14 no 90.0 80.5 0.888 1.103 0.215 21 9 no 0.415 0 0
1 42 ASN QD 50 no 70.0 49.4 0.322 0.652 0.330 7 6 no 0.709 0 5
1 43 GLY QA 15 no 80.0 9.8 0.273 2.787 2.515 20 7 yes 1.376 4 40
1 44 ASP QB 18 no 85.0 68.0 0.550 0.810 0.259 19 10 no 0.823 0 6
1 45 PRO QB 26 no 100.0 95.6 3.158 3.303 0.145 15 6 no 0.377 0 0
1 45 PRO QD 25 no 80.0 5.0 0.016 0.314 0.299 16 8 no 0.823 0 5
1 45 PRO QG 35 no 100.0 73.0 0.149 0.204 0.055 12 4 no 0.223 0 0
1 46 VAL QG 1 yes 100.0 97.2 26.050 26.810 0.760 55 19 no 0.468 0 0
1 47 CYS QB 20 no 100.0 95.3 3.341 3.505 0.165 18 2 no 0.270 0 0
1 48 ASN QB 9 no 50.0 6.3 0.134 2.137 2.004 22 11 yes 1.538 10 25
1 48 ASN QD 16 no 70.0 16.2 1.516 9.335 7.819 20 14 no 0.778 0 5
1 50 CYS QB 6 yes 80.0 59.9 0.342 0.571 0.229 24 9 no 0.468 0 0
1 51 GLY QA 13 yes 100.0 52.5 2.108 4.012 1.904 21 9 no 0.800 0 1
1 52 LEU QB 12 no 90.0 20.8 0.683 3.278 2.595 21 7 no 0.387 0 0
1 52 LEU QD 29 no 100.0 98.0 3.208 3.273 0.065 14 7 no 0.486 0 0
1 53 TYR QB 37 no 65.0 19.3 0.114 0.593 0.479 11 3 no 0.884 0 5
1 54 TYR QB 30 yes 100.0 96.5 3.214 3.330 0.115 13 3 no 0.316 0 0
1 55 LYS QB 21 yes 100.0 83.3 16.839 20.226 3.387 18 8 no 0.254 0 0
1 55 LYS QD 44 no 85.0 85.7 0.440 0.514 0.073 9 7 no 0.800 0 2
1 55 LYS QE 52 no 20.0 94.6 0.384 0.406 0.022 5 4 no 0.336 0 0
1 55 LYS QG 28 no 65.0 18.0 0.009 0.049 0.040 14 6 no 0.336 0 0
1 56 LEU QB 17 no 95.0 94.9 1.064 1.122 0.058 19 3 no 0.503 0 1
1 56 LEU QD 11 no 85.0 62.8 1.704 2.712 1.008 21 7 yes 1.418 6 6
1 57 HIS QB 40 yes 100.0 99.6 0.295 0.296 0.001 9 1 no 0.114 0 0
1 58 ASN QB 5 no 70.0 84.1 0.755 0.898 0.143 25 11 yes 1.238 9 12
1 58 ASN QD 38 no 60.0 68.7 0.881 1.283 0.402 11 8 yes 1.558 12 12
1 59 VAL QG 4 yes 100.0 97.1 10.078 10.383 0.305 31 7 no 0.435 0 0
1 60 ASN QB 45 no 85.0 80.8 1.597 1.975 0.379 8 0 yes 1.055 3 8
1 60 ASN QD 48 no 100.0 98.4 1.047 1.065 0.018 7 0 no 0.184 0 0
1 61 ARG QB 19 no 95.0 70.8 2.922 4.128 1.206 19 13 no 0.938 0 8
1 62 PRO QB 34 no 70.0 4.4 0.331 7.591 7.260 13 7 yes 3.100 20 29
1 62 PRO QD 10 no 100.0 82.7 0.063 0.076 0.013 22 12 no 0.133 0 0
1 62 PRO QG 46 no 100.0 90.3 0.757 0.839 0.081 8 4 no 0.297 0 0
1 63 LEU QB 54 no 80.0 21.1 0.002 0.009 0.007 4 1 no 0.258 0 0
1 63 LEU QD 33 yes 95.0 87.1 8.280 9.511 1.231 13 7 yes 1.404 10 21
1 65 MET QB 58 no 75.0 38.7 0.321 0.832 0.510 2 0 yes 1.714 4 5
stop_
save_
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