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 |
|
|
655675 |
7aty   |
34570 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7aty
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 29.5
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 60.3
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 57.158
_Stereo_assign_list.Total_e_high_states 139.844
_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 MET QG 77 no 96.7 99.8 0.010 0.010 0.000 1 0 no 0.432 0 0
1 5 LEU QB 16 no 100.0 72.2 4.750 6.579 1.829 12 6 yes 2.131 5 15
1 5 LEU QD 4 no 93.3 81.5 7.492 9.193 1.701 21 11 yes 2.147 8 58
1 6 GLN QB 20 yes 100.0 55.0 0.196 0.357 0.161 10 4 no 0.494 0 0
1 6 GLN QE 11 no 83.3 15.0 1.020 6.785 5.765 14 9 yes 2.867 22 31
1 6 GLN QG 56 no 100.0 100.0 0.013 0.013 0.000 3 2 no 0.000 0 0
1 7 VAL QG 23 no 93.3 74.1 1.929 2.602 0.673 10 7 no 0.585 0 6
1 8 ARG QB 53 no 83.3 8.9 0.071 0.806 0.734 3 1 yes 0.851 0 30
1 8 ARG QD 41 no 53.3 1.2 0.024 2.093 2.068 6 4 yes 2.380 13 20
1 8 ARG QG 27 yes 96.7 44.9 1.121 2.494 1.374 9 6 yes 3.081 4 9
1 11 LYS QB 52 yes 96.7 20.3 0.133 0.654 0.521 3 0 yes 1.753 1 29
1 11 LYS QD 78 no 86.7 77.3 1.267 1.639 0.372 1 1 yes 2.147 2 2
1 11 LYS QG 33 yes 93.3 31.1 0.869 2.799 1.930 7 3 yes 1.431 11 44
1 12 ASP QB 45 no 50.0 20.8 0.232 1.120 0.888 4 2 no 0.885 0 9
1 13 TYR QB 9 yes 96.7 65.0 1.856 2.855 0.999 17 4 yes 2.671 10 35
1 13 TYR QD 62 no 86.7 48.8 0.067 0.137 0.070 2 0 yes 1.523 2 3
1 14 CYS QB 37 yes 93.3 47.4 1.966 4.145 2.179 6 1 yes 4.831 8 11
1 15 ASN QB 18 no 46.7 7.6 0.023 0.306 0.283 11 7 no 0.692 0 1
1 15 ASN QD 22 yes 80.0 42.0 1.255 2.989 1.734 10 7 yes 2.145 15 27
1 16 ASN QB 32 no 86.7 57.4 1.573 2.739 1.167 7 3 yes 2.013 13 19
1 16 ASN QD 46 no 100.0 100.0 0.006 0.006 0.000 4 3 no 0.256 0 0
1 17 TYR QB 26 no 96.7 40.3 0.193 0.480 0.286 9 3 yes 1.007 2 10
1 18 ASP QB 51 no 66.7 5.1 0.025 0.485 0.461 3 0 yes 1.022 1 25
1 19 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 76 no 83.3 87.0 0.742 0.852 0.110 1 0 no 0.938 0 4
1 22 LEU QB 15 no 70.0 6.3 0.159 2.529 2.370 13 4 yes 1.643 9 90
1 22 LEU QD 2 no 100.0 91.9 16.074 17.497 1.423 29 14 yes 1.241 1 62
1 23 ASN QB 55 yes 93.3 95.0 0.131 0.138 0.007 3 2 no 0.381 0 0
1 23 ASN QD 40 no 56.7 37.7 0.172 0.456 0.284 6 3 yes 1.652 6 11
1 24 VAL QG 19 no 100.0 94.8 4.549 4.797 0.248 10 3 yes 1.531 2 8
1 25 LYS QB 75 no 100.0 92.4 0.311 0.337 0.026 1 0 no 0.368 0 0
1 25 LYS QG 74 no 3.3 13.1 0.002 0.013 0.011 1 0 no 0.497 0 0
1 27 GLY QA 35 no 96.7 99.7 0.062 0.063 0.000 6 0 no 0.080 0 0
1 28 ASP QB 8 yes 93.3 48.9 1.316 2.692 1.375 17 3 yes 2.292 10 35
1 29 ILE QG 34 yes 96.7 75.7 3.716 4.907 1.191 7 4 yes 1.124 1 33
1 30 ILE QG 12 no 100.0 86.0 2.190 2.546 0.356 13 1 no 0.499 0 0
1 32 VAL QG 1 no 100.0 88.0 6.200 7.045 0.845 32 13 yes 1.579 4 31
1 33 LEU QB 73 yes 96.7 92.7 0.842 0.909 0.067 1 0 yes 1.381 1 1
1 33 LEU QD 5 no 93.3 63.0 2.976 4.725 1.749 19 9 yes 2.077 7 11
1 34 GLU QB 13 yes 100.0 74.0 1.708 2.308 0.600 13 2 yes 1.684 2 16
1 34 GLU QG 72 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLN QB 44 yes 76.7 74.8 0.372 0.498 0.126 4 2 no 0.626 0 1
1 35 GLN QE 43 yes 96.7 58.4 0.576 0.986 0.410 5 4 yes 1.028 1 6
1 36 HIS QB 30 yes 90.0 21.3 0.824 3.875 3.051 8 1 yes 2.764 23 32
1 37 PRO QB 71 no 96.7 97.0 0.138 0.142 0.004 1 0 no 0.356 0 0
1 38 ASP QB 25 no 63.3 29.5 0.215 0.729 0.514 9 3 yes 1.243 2 30
1 39 GLY QA 24 no 43.3 37.4 0.229 0.613 0.383 9 1 yes 1.527 7 16
1 40 ARG QB 50 no 86.7 86.2 0.498 0.578 0.080 3 0 no 0.861 0 3
1 40 ARG QD 70 yes 76.7 31.9 0.157 0.492 0.335 1 0 yes 1.232 2 16
1 40 ARG QG 39 yes 83.3 47.3 0.380 0.802 0.422 6 2 yes 1.105 1 4
1 41 TRP QB 6 yes 100.0 68.8 1.190 1.729 0.539 18 2 yes 1.008 1 28
1 42 LYS QB 60 no 63.3 22.8 0.105 0.460 0.355 2 0 no 0.843 0 22
1 43 GLY QA 3 yes 83.3 21.7 0.296 1.365 1.069 21 5 yes 3.097 6 19
1 44 CYS QB 49 no 93.3 61.7 0.133 0.215 0.082 3 0 no 0.514 0 1
1 46 HIS QB 69 no 100.0 100.0 0.043 0.043 0.000 1 0 no 0.675 0 3
1 47 ASP QB 10 no 63.3 22.4 0.218 0.972 0.754 14 1 yes 2.034 10 18
1 48 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 ASN QD 17 no 56.7 9.5 0.237 2.496 2.258 11 3 yes 2.129 17 32
1 49 ARG QB 48 no 6.7 88.1 0.013 0.014 0.002 3 0 no 0.143 0 0
1 49 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLY QA 36 no 50.0 33.9 0.110 0.324 0.214 6 1 no 0.735 0 5
1 52 ASN QB 54 yes 93.3 76.0 0.591 0.778 0.187 3 2 no 0.754 0 13
1 52 ASN QD 31 no 73.3 9.3 0.056 0.603 0.547 7 3 yes 1.383 8 13
1 53 ASP QB 59 no 43.3 24.5 0.091 0.373 0.282 2 0 no 0.959 0 13
1 54 ARG QB 67 no 70.0 81.0 0.447 0.552 0.105 1 0 yes 0.922 0 21
1 54 ARG QD 66 no 93.3 67.7 0.009 0.013 0.004 1 0 no 0.526 0 1
1 55 VAL QG 14 no 100.0 54.5 5.416 9.929 4.513 13 4 yes 5.203 11 12
1 56 GLY QA 29 no 16.7 12.1 0.205 1.694 1.490 8 0 yes 3.652 8 10
1 57 TYR QB 58 no 56.7 38.0 0.257 0.677 0.420 2 0 yes 1.085 5 13
1 58 PHE QB 38 no 100.0 10.8 0.117 1.083 0.966 6 2 yes 0.677 0 31
1 60 SER QB 21 no 73.3 17.4 0.040 0.229 0.189 10 5 yes 1.579 1 5
1 61 SER QB 42 no 60.0 19.3 0.179 0.931 0.752 5 0 yes 1.658 13 17
1 62 LEU QB 28 yes 100.0 62.2 0.637 1.023 0.386 8 0 yes 1.528 3 10
1 63 GLY QA 7 yes 90.0 39.3 0.328 0.834 0.506 17 1 yes 1.205 1 30
1 64 GLU QB 65 no 86.7 81.6 0.399 0.489 0.090 1 0 no 0.725 0 6
1 64 GLU QG 57 no 63.3 11.1 0.023 0.210 0.187 2 0 yes 1.374 3 3
1 66 ILE QG 47 no 16.7 48.8 0.055 0.112 0.057 3 0 no 0.329 0 0
1 67 VAL QG 64 yes 90.0 97.6 0.860 0.881 0.021 1 0 no 0.795 0 1
stop_
save_
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