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 |
|
|
633588 |
5yxi   |
36136 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yxi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 55
_Stereo_assign_list.Deassign_percentage 65.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3117.686
_Stereo_assign_list.Total_e_high_states 3459.438
_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 ASP QB 13 no 65.0 20.5 0.738 3.601 2.863 12 0 yes 2.896 20 27
1 4 ARG QB 11 no 50.0 54.2 0.168 0.310 0.142 13 4 no 0.501 0 1
1 4 ARG QD 34 no 100.0 62.2 10.754 17.277 6.523 9 4 yes 2.116 20 31
1 4 ARG QG 31 no 85.0 36.6 2.058 5.625 3.567 10 5 yes 1.500 11 38
1 7 GLU QG 29 no 100.0 42.4 22.077 52.049 29.972 10 2 yes 2.982 63 94
1 9 GLU QB 21 no 70.0 0.1 0.041 34.367 34.325 11 2 yes 4.324 93 102
1 10 LEU QB 69 yes 100.0 65.5 1.359 2.074 0.716 4 0 yes 0.990 0 21
1 13 LYS QB 79 no 100.0 2.9 14.042 489.350 475.308 2 0 yes 22.602 20 20
1 13 LYS QG 75 no 65.0 49.7 2.067 4.159 2.091 3 2 yes 1.248 15 20
1 14 GLN QB 36 no 100.0 74.0 7.546 10.200 2.653 9 6 yes 1.560 20 40
1 14 GLN QG 22 no 100.0 87.5 0.926 1.057 0.132 11 4 no 0.546 0 1
1 18 ILE QG 9 no 85.0 43.1 0.816 1.895 1.079 13 0 yes 1.626 4 29
1 21 ARG QB 52 no 60.0 17.8 0.086 0.482 0.396 6 0 yes 0.991 0 13
1 22 PRO QB 33 no 100.0 53.2 0.127 0.238 0.111 9 3 no 0.423 0 0
1 22 PRO QD 23 no 80.0 9.8 0.167 1.695 1.528 11 8 yes 1.518 13 17
1 22 PRO QG 1 yes 90.0 1.7 8.889 535.174 526.284 16 12 yes 22.977 60 80
1 23 GLY QA 72 yes 100.0 98.4 0.192 0.195 0.003 3 0 no 0.070 0 0
1 24 LEU QB 28 no 60.0 12.0 6.314 52.549 46.235 10 2 yes 6.039 28 40
1 26 LEU QB 6 no 55.0 5.4 4.710 87.796 83.086 14 4 yes 9.374 122 154
1 27 LYS QB 47 no 70.0 57.5 0.315 0.548 0.233 7 0 no 0.777 0 10
1 27 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QB 4 no 100.0 7.2 13.694 189.239 175.545 14 0 yes 13.844 54 65
1 28 GLU QG 82 no 90.0 5.3 0.000 0.000 0.000 2 1 no 0.000 0 0
1 30 LEU QB 14 no 70.0 10.1 5.081 50.390 45.309 12 2 yes 8.028 57 67
1 31 LYS QB 19 no 60.0 0.5 1.606 333.246 331.640 11 1 yes 19.152 40 40
1 31 LYS QG 78 no 50.0 73.4 0.319 0.435 0.116 2 0 no 0.515 0 2
1 32 LYS QG 84 no 45.0 1.7 0.118 6.930 6.812 1 0 yes 4.156 17 18
1 34 LEU QB 18 no 70.0 10.9 2.283 21.027 18.744 11 1 yes 3.967 59 67
1 34 LEU QD 5 no 65.0 15.2 10.667 70.152 59.485 14 3 yes 8.459 77 97
1 35 LYS QD 71 no 55.0 3.2 0.228 7.184 6.955 3 0 yes 3.738 20 20
1 35 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 ARG QB 64 yes 95.0 52.4 0.124 0.236 0.112 5 0 no 0.787 0 4
1 37 ARG QG 63 no 65.0 36.1 2.673 7.407 4.734 5 0 yes 3.096 18 24
1 38 GLY QA 62 no 75.0 14.7 0.025 0.168 0.143 5 0 no 0.485 0 0
1 40 ASP QB 61 no 100.0 84.6 2.159 2.552 0.394 5 0 yes 0.558 0 23
1 41 PRO QB 46 no 100.0 55.6 8.896 16.001 7.104 8 2 yes 3.258 40 40
1 41 PRO QD 10 yes 100.0 1.5 0.239 15.909 15.670 13 4 yes 3.287 40 40
1 41 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 42 ASN QB 60 no 100.0 0.0 0.000 0.027 0.027 5 0 no 0.413 0 0
1 43 LYS QB 8 no 75.0 4.3 0.010 0.240 0.230 13 0 yes 0.523 0 11
1 43 LYS QD 83 no 40.0 29.5 0.013 0.044 0.031 1 0 no 0.398 0 0
1 43 LYS QG 77 no 70.0 52.5 0.737 1.406 0.668 2 0 yes 1.201 4 17
1 44 VAL QG 27 no 60.0 34.2 19.186 56.026 36.839 10 2 yes 6.717 41 69
1 45 GLN QB 56 no 95.0 76.3 1.229 1.610 0.381 6 2 yes 1.032 1 10
1 45 GLN QG 48 no 45.0 56.3 0.176 0.313 0.137 7 2 no 0.519 0 2
1 46 VAL QG 26 no 95.0 16.2 8.606 53.160 44.553 10 1 yes 7.590 40 52
1 47 TYR QB 3 yes 90.0 59.6 0.649 1.089 0.440 14 0 yes 1.001 1 13
1 48 LEU QB 25 no 85.0 28.2 0.026 0.093 0.066 10 1 no 0.793 0 3
1 48 LEU QD 35 no 85.0 26.8 14.392 53.646 39.254 9 5 yes 5.946 61 76
1 49 LEU QB 42 no 100.0 71.9 0.519 0.721 0.203 8 1 no 0.531 0 8
1 50 LEU QB 17 no 60.0 9.4 0.688 7.307 6.619 11 0 yes 2.993 27 45
1 50 LEU QD 81 no 90.0 95.8 4.585 4.788 0.203 2 1 no 0.531 0 8
1 52 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 ASP QB 67 no 85.0 43.7 0.038 0.087 0.049 4 0 no 0.487 0 0
1 57 GLU QG 24 no 80.0 73.3 1.724 2.354 0.629 10 0 yes 1.634 5 10
1 59 PRO QB 80 yes 100.0 100.0 0.277 0.277 0.000 2 1 no 0.000 0 0
1 59 PRO QD 45 no 100.0 23.5 0.045 0.190 0.146 8 2 no 0.448 0 0
1 59 PRO QG 57 yes 100.0 12.8 65.938 515.936 449.998 6 4 yes 20.136 20 20
1 60 LEU QB 41 no 65.0 5.9 0.341 5.772 5.431 8 1 yes 2.244 29 40
1 61 SER QB 2 yes 95.0 13.4 2.798 20.942 18.144 14 0 yes 3.112 72 96
1 62 LEU QB 39 no 100.0 64.1 4.513 7.039 2.526 8 0 yes 1.568 20 28
1 62 LEU QD 16 yes 75.0 19.3 17.579 90.959 73.380 11 0 yes 9.555 50 89
1 63 ASN QB 51 no 0.0 0.0 0.000 0.337 0.337 6 0 no 0.651 0 17
1 64 HIS QB 38 no 95.0 90.2 3.574 3.963 0.389 8 0 yes 0.736 0 21
1 65 PRO QB 40 no 100.0 9.5 2.305 24.188 21.882 8 1 yes 3.250 58 80
1 65 PRO QD 44 yes 100.0 3.7 3.174 86.247 83.073 8 2 yes 6.088 156 160
1 67 GLU QB 20 no 65.0 29.9 1.995 6.667 4.673 11 2 yes 1.739 13 28
1 67 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 68 ARG QB 12 yes 80.0 56.1 0.766 1.364 0.598 12 0 yes 1.895 1 17
1 69 LEU QB 59 no 100.0 0.0 0.000 1.439 1.439 5 0 yes 1.226 16 33
1 69 LEU QD 55 no 90.0 35.1 8.535 24.333 15.799 6 2 yes 4.529 37 41
1 71 GLY QA 66 no 100.0 64.3 0.026 0.041 0.014 4 0 no 0.226 0 0
1 72 LYS QD 32 no 95.0 67.0 0.083 0.124 0.041 9 1 no 0.536 0 3
1 72 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QB 43 no 100.0 0.0 0.000 0.167 0.167 8 2 no 0.597 0 7
1 73 LYS QG 54 no 65.0 14.3 0.132 0.926 0.794 6 2 yes 1.442 5 12
1 74 LEU QB 58 no 40.0 8.1 0.029 0.364 0.335 5 0 yes 0.677 0 18
1 74 LEU QD 53 no 50.0 10.1 0.880 8.680 7.800 6 2 yes 2.610 44 51
1 75 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QD 49 no 60.0 26.3 4.563 17.321 12.758 6 0 yes 3.534 25 38
1 75 LYS QG 37 no 85.0 33.1 0.544 1.641 1.097 8 0 yes 1.297 8 25
1 78 PRO QB 15 yes 100.0 9.4 35.068 374.540 339.472 12 4 yes 18.183 60 60
1 78 PRO QG 30 yes 95.0 10.4 4.255 41.045 36.791 10 4 yes 7.202 41 52
1 79 LEU QB 7 no 55.0 1.2 0.248 20.506 20.258 13 0 yes 5.387 29 40
stop_
save_
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