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 |
|
|
650945 |
6scw   |
34420 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6scw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 14.8
_Stereo_assign_list.Deassign_count 71
_Stereo_assign_list.Deassign_percentage 80.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1473.140
_Stereo_assign_list.Total_e_high_states 2045.729
_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 MET QB 57 no 80.0 78.8 15.726 19.944 4.218 5 5 yes 1.187 9 20
1 2 ASP QB 70 no 70.0 39.2 0.426 1.085 0.659 4 0 yes 0.930 0 9
1 3 GLU QB 39 no 40.0 1.8 0.059 3.351 3.292 7 1 yes 1.905 10 18
1 3 GLU QG 84 no 80.0 33.5 0.787 2.350 1.563 2 0 yes 1.530 8 10
1 5 GLY QA 69 no 50.0 2.7 0.024 0.878 0.854 4 0 yes 1.111 5 11
1 6 LYS QD 73 no 50.0 0.9 1.627 184.777 183.150 4 2 yes 9.911 23 27
1 6 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QG 55 no 60.0 1.7 5.131 305.298 300.168 5 1 yes 12.817 35 40
1 7 GLU QB 83 no 70.0 89.6 1.063 1.185 0.123 2 0 no 0.707 0 2
1 7 GLU QG 68 no 80.0 9.6 0.147 1.523 1.376 4 0 yes 1.584 5 9
1 8 LEU QB 48 yes 90.0 33.2 0.802 2.413 1.611 6 0 yes 1.653 1 27
1 8 LEU QD 67 no 100.0 67.9 7.153 10.536 3.383 4 0 yes 1.605 12 19
1 9 VAL QG 6 no 100.0 70.6 18.766 26.574 7.808 17 0 yes 1.852 28 70
1 10 LEU QB 23 no 100.0 4.2 0.652 15.509 14.857 13 2 yes 3.047 33 50
1 10 LEU QD 50 no 100.0 92.0 16.571 18.010 1.439 6 2 yes 1.120 7 15
1 12 LEU QB 24 no 100.0 63.3 17.044 26.908 9.864 12 2 yes 2.392 10 29
1 13 TYR QB 17 no 100.0 22.7 3.658 16.142 12.484 14 0 yes 2.462 32 40
1 14 ASP QB 66 no 100.0 50.5 0.770 1.523 0.753 4 0 yes 1.042 5 6
1 15 TYR QB 1 no 100.0 38.4 8.544 22.222 13.678 23 4 yes 1.970 54 71
1 16 GLN QB 82 no 100.0 95.5 2.216 2.320 0.104 2 0 no 0.492 0 0
1 16 GLN QE 72 yes 100.0 98.4 0.232 0.236 0.004 4 2 no 0.000 0 0
1 16 GLN QG 71 no 60.0 15.9 0.202 1.267 1.065 4 2 yes 1.565 3 9
1 17 GLU QB 81 no 70.0 94.6 0.335 0.354 0.019 2 0 yes 0.710 0 7
1 18 LYS QB 56 no 50.0 3.5 0.006 0.167 0.161 5 3 no 0.426 0 0
1 18 LYS QD 65 no 80.0 52.9 3.654 6.902 3.248 4 0 yes 1.859 13 17
1 18 LYS QG 77 no 80.0 44.5 0.055 0.125 0.069 3 3 no 0.411 0 0
1 19 SER QB 8 no 100.0 66.9 14.100 21.080 6.980 17 4 yes 2.438 15 42
1 20 PRO QB 18 yes 100.0 14.8 7.894 53.203 45.309 14 6 yes 5.349 40 60
1 20 PRO QD 26 no 100.0 71.2 2.265 3.181 0.916 12 6 yes 0.569 0 8
1 20 PRO QG 74 yes 100.0 99.9 0.229 0.229 0.000 4 4 no 0.000 0 0
1 21 ARG QB 37 yes 100.0 52.0 0.808 1.553 0.745 8 4 yes 0.881 0 8
1 21 ARG QD 76 no 70.0 37.2 0.368 0.990 0.622 3 2 no 0.362 0 0
1 21 ARG QG 52 no 70.0 43.5 1.221 2.810 1.589 6 4 yes 1.338 8 10
1 21 ARG QH1 87 no 80.0 100.0 0.715 0.715 0.000 1 0 no 0.037 0 0
1 22 GLU QB 16 no 100.0 17.1 2.302 13.438 11.136 14 0 yes 1.866 40 40
1 22 GLU QG 29 no 100.0 28.1 3.398 12.092 8.694 10 0 yes 1.908 40 40
1 23 VAL QG 2 no 100.0 63.4 60.911 96.076 35.166 20 4 yes 3.318 60 70
1 25 MET QB 47 no 90.0 19.2 1.109 5.773 4.664 6 0 yes 1.942 18 28
1 25 MET QG 28 yes 80.0 6.4 0.261 4.093 3.832 11 4 yes 2.054 11 22
1 26 LYS QB 80 no 100.0 96.0 2.035 2.119 0.084 2 0 no 0.330 0 0
1 26 LYS QG 79 no 80.0 26.3 0.416 1.580 1.164 2 0 yes 1.391 7 10
1 27 LYS QB 22 no 100.0 21.5 1.077 5.014 3.937 13 2 yes 1.389 20 30
1 27 LYS QG 35 yes 100.0 37.9 1.701 4.491 2.790 8 2 yes 1.501 10 20
1 28 GLY QA 49 no 100.0 80.1 3.521 4.394 0.873 6 2 yes 0.776 0 17
1 29 ASP QB 46 no 80.0 24.9 1.036 4.165 3.130 6 0 yes 1.617 18 18
1 31 LEU QB 21 no 100.0 59.3 8.210 13.843 5.633 13 1 yes 1.633 32 41
1 33 LEU QB 45 no 100.0 43.7 1.632 3.735 2.102 6 0 yes 1.461 10 10
1 33 LEU QD 9 no 100.0 55.8 73.638 132.039 58.401 17 5 yes 6.839 58 70
1 34 LEU QB 31 no 100.0 22.3 0.705 3.164 2.459 9 0 yes 1.582 10 18
1 34 LEU QD 44 no 100.0 76.8 29.959 38.999 9.040 6 0 yes 2.674 22 30
1 35 ASN QB 15 no 100.0 78.5 3.258 4.149 0.891 15 7 no 0.322 0 0
1 35 ASN QD 14 yes 100.0 60.7 1.639 2.700 1.061 15 7 yes 0.748 0 20
1 36 SER QB 11 no 100.0 16.8 12.570 74.956 62.387 16 2 yes 5.930 48 70
1 38 ASN QB 12 no 100.0 12.9 1.184 9.159 7.976 16 4 yes 1.643 20 50
1 38 ASN QD 36 yes 100.0 81.5 2.402 2.947 0.545 8 4 no 0.271 0 0
1 39 LYS QB 43 no 100.0 2.8 0.024 0.862 0.837 6 0 yes 0.872 0 10
1 39 LYS QG 54 no 100.0 61.4 3.041 4.952 1.911 5 0 yes 1.337 10 10
1 40 ASP QB 20 no 40.0 22.9 1.096 4.786 3.691 13 0 yes 1.275 16 32
1 41 TRP QB 64 yes 100.0 16.2 1.275 7.849 6.574 4 0 yes 2.068 20 20
1 42 TRP QB 25 no 100.0 27.4 71.616 261.481 189.865 12 4 yes 10.854 50 60
1 43 LYS QB 7 no 100.0 53.4 9.599 17.962 8.364 17 2 yes 2.431 20 30
1 43 LYS QD 85 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 43 LYS QG 30 no 100.0 75.3 4.360 5.788 1.428 10 4 yes 1.316 1 10
1 44 VAL QG 10 yes 100.0 36.2 12.438 34.329 21.891 16 0 yes 3.216 50 79
1 45 GLU QB 53 no 100.0 70.2 6.982 9.941 2.959 5 0 yes 1.577 10 20
1 45 GLU QG 63 no 100.0 38.1 0.913 2.398 1.484 4 0 yes 1.615 7 13
1 46 VAL QG 3 yes 100.0 7.8 2.670 34.173 31.503 19 5 yes 4.144 50 63
1 47 ASN QB 4 no 100.0 16.3 1.808 11.058 9.250 18 8 yes 2.160 30 50
1 47 ASN QD 5 no 100.0 63.0 1.583 2.511 0.928 18 12 no 0.505 0 1
1 48 ASP QB 78 no 90.0 78.6 0.087 0.111 0.024 2 0 no 0.387 0 0
1 49 ARG QB 42 no 100.0 25.2 1.001 3.973 2.972 6 0 yes 1.708 10 10
1 49 ARG QD 51 no 100.0 97.5 0.782 0.802 0.020 6 3 no 0.297 0 0
1 49 ARG QG 40 no 100.0 64.4 8.501 13.205 4.704 7 3 yes 1.683 20 20
1 50 GLN QB 62 no 100.0 14.2 0.332 2.336 2.004 4 0 yes 1.389 10 12
1 50 GLN QE 19 no 90.0 0.9 0.240 25.684 25.445 14 12 yes 3.147 50 50
1 50 GLN QG 41 no 90.0 2.9 0.058 1.987 1.929 7 4 yes 0.790 0 13
1 51 GLY QA 38 no 100.0 55.6 4.513 8.114 3.601 7 0 yes 1.457 15 30
1 52 PHE QB 13 no 100.0 72.1 15.414 21.389 5.975 15 2 yes 1.441 29 50
1 54 PRO QB 27 yes 100.0 6.5 1.481 22.817 21.336 11 0 yes 3.865 20 50
1 54 PRO QD 86 no 90.0 1.8 4.502 252.003 247.501 1 0 yes 16.874 10 10
1 57 TYR QB 34 no 100.0 64.0 4.018 6.281 2.262 8 0 yes 1.069 20 20
1 58 VAL QG 33 no 100.0 93.8 21.456 22.862 1.406 8 0 yes 0.990 0 12
1 59 LYS QB 61 no 100.0 67.8 1.854 2.733 0.879 4 0 yes 0.990 0 10
1 60 LYS QB 32 no 100.0 38.4 5.367 13.980 8.613 8 0 yes 2.441 20 20
1 60 LYS QG 60 no 100.0 59.5 5.479 9.211 3.732 4 0 yes 1.635 18 20
1 61 LEU QB 59 no 100.0 83.4 2.890 3.467 0.577 4 0 yes 0.707 0 9
1 61 LEU QD 58 no 100.0 72.8 29.834 40.984 11.149 4 0 yes 3.192 20 20
1 62 ASP QB 75 no 90.0 82.4 1.159 1.407 0.248 3 0 no 0.641 0 4
stop_
save_
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