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 |
|
|
549654 |
2lqo   |
18322 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 27.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.920
_Stereo_assign_list.Total_e_high_states 234.920
_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 2 VAL QG 56 no 100.0 0.0 0.000 0.498 0.498 6 0 yes 1.626 4 9
1 6 LEU QB 30 no 100.0 99.4 1.950 1.962 0.012 11 0 no 0.230 0 0
1 8 ILE QG 18 no 100.0 97.7 2.698 2.761 0.063 14 1 no 0.642 0 2
1 9 TYR QB 10 no 100.0 100.0 1.367 1.368 0.001 17 5 no 0.059 0 0
1 12 SER QB 39 no 60.0 4.5 0.052 1.158 1.107 9 0 yes 1.704 9 17
1 13 TRP QB 55 no 100.0 100.0 1.090 1.090 0.000 6 0 no 0.006 0 0
1 14 CYS QB 71 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.685 0 1
1 16 TYR QB 36 no 10.0 0.0 0.000 0.033 0.033 10 6 no 0.655 0 1
1 17 CYS QB 54 no 100.0 0.0 0.000 0.519 0.519 6 0 yes 1.115 5 12
1 18 LEU QB 45 no 95.0 93.3 0.911 0.976 0.065 8 2 no 0.401 0 0
1 19 ARG QB 40 no 35.0 48.7 0.528 1.085 0.556 9 2 yes 1.100 1 19
1 19 ARG QD 85 no 100.0 0.0 0.000 0.008 0.008 2 2 no 0.000 0 0
1 19 ARG QG 46 no 65.0 13.7 1.434 10.476 9.042 7 0 yes 2.767 52 54
1 20 LEU QB 26 no 100.0 88.2 8.868 10.058 1.190 13 3 yes 1.528 9 21
1 21 LYS QD 35 no 90.0 85.7 8.267 9.650 1.384 10 2 yes 1.414 5 32
1 21 LYS QG 21 no 100.0 99.9 5.854 5.859 0.004 14 5 no 0.170 0 0
1 24 LEU QB 6 no 100.0 96.5 5.521 5.722 0.201 22 1 no 0.688 0 2
1 27 ASN QB 16 no 100.0 92.6 2.930 3.163 0.233 15 3 no 0.940 0 5
1 27 ASN QD 38 no 100.0 93.6 4.059 4.337 0.278 9 0 yes 0.704 0 13
1 28 ARG QB 84 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.268 0 0
1 28 ARG QD 83 no 0.0 0.0 0.000 0.213 0.213 2 0 no 0.834 0 5
1 29 ILE QG 13 no 100.0 85.2 1.198 1.406 0.208 16 5 no 1.000 0 4
1 31 TYR QB 27 no 100.0 88.8 1.632 1.837 0.205 12 0 no 0.462 0 0
1 32 ASP QB 34 no 95.0 0.0 0.000 0.050 0.050 10 0 no 0.344 0 0
1 33 GLU QB 24 no 90.0 86.5 1.801 2.081 0.281 13 1 yes 1.319 2 6
1 33 GLU QG 70 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.409 0 0
1 34 VAL QG 8 no 100.0 99.8 10.690 10.717 0.027 20 5 no 0.312 0 0
1 35 ASP QB 69 no 100.0 0.0 0.000 0.092 0.092 4 0 no 0.568 0 4
1 36 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QB 53 no 90.0 0.0 0.000 0.092 0.092 6 0 no 0.679 0 2
1 38 HIS QB 57 no 75.0 50.5 1.996 3.955 1.959 6 1 yes 1.494 5 18
1 39 ASN QB 15 no 100.0 99.8 1.614 1.617 0.003 15 3 no 0.166 0 0
1 39 ASN QD 29 no 85.0 43.5 2.024 4.650 2.626 12 6 yes 2.611 15 27
1 40 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 40 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 44 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 44 GLU QG 42 no 0.0 0.0 0.000 1.026 1.026 8 0 yes 0.835 0 39
1 45 PHE QB 33 no 100.0 98.2 2.062 2.100 0.039 10 0 no 0.857 0 1
1 46 VAL QG 4 no 30.0 0.0 0.000 0.366 0.366 28 10 yes 0.774 0 13
1 47 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 SER QB 65 no 100.0 0.0 0.000 0.221 0.221 4 0 no 0.530 0 10
1 49 VAL QG 2 no 100.0 99.9 20.615 20.635 0.021 32 5 no 0.226 0 0
1 50 ASN QB 14 no 100.0 80.7 1.163 1.441 0.279 15 1 yes 1.291 2 5
1 50 ASN QD 3 no 100.0 91.3 10.517 11.515 0.997 29 10 yes 0.997 0 42
1 53 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 53 ASN QD 64 no 100.0 70.1 0.985 1.406 0.421 4 0 no 0.959 0 13
1 54 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 56 VAL QG 20 no 100.0 100.0 4.974 4.974 0.001 14 3 no 0.417 0 0
1 57 PRO QB 22 no 100.0 66.2 1.490 2.252 0.762 13 0 yes 0.973 0 19
1 57 PRO QD 12 no 100.0 80.7 4.619 5.720 1.101 16 5 yes 1.441 11 17
1 57 PRO QG 37 no 100.0 97.9 5.679 5.800 0.121 9 0 no 0.514 0 1
1 59 VAL QG 19 no 100.0 0.0 0.000 0.645 0.645 14 2 yes 0.945 0 20
1 60 LYS QB 7 no 100.0 92.3 1.575 1.707 0.132 20 0 no 0.739 0 2
1 60 LYS QE 78 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.243 0 0
1 60 LYS QG 23 no 100.0 79.2 2.497 3.153 0.656 13 1 yes 1.497 6 11
1 61 PHE QB 11 no 100.0 95.5 2.334 2.445 0.110 16 0 no 0.498 0 0
1 63 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 72 no 100.0 98.8 2.763 2.796 0.033 4 1 no 0.364 0 0
1 65 SER QB 62 no 0.0 0.0 0.000 0.099 0.099 4 0 no 0.497 0 0
1 69 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QD 44 no 100.0 99.8 1.100 1.102 0.002 8 2 no 0.083 0 0
1 70 PRO QB 28 no 100.0 98.0 1.196 1.220 0.024 12 3 no 0.322 0 0
1 70 PRO QD 51 no 0.0 0.0 0.000 0.636 0.636 6 0 yes 0.918 0 21
1 70 PRO QG 25 no 100.0 92.6 4.384 4.733 0.349 13 3 yes 1.034 1 10
1 71 SER QB 50 no 100.0 0.0 0.000 0.094 0.094 6 0 no 0.753 0 3
1 73 ASP QB 60 no 0.0 0.0 0.000 0.027 0.027 4 0 no 0.456 0 0
1 74 GLU QB 32 no 100.0 82.5 0.707 0.857 0.150 11 3 no 0.755 0 4
1 74 GLU QG 59 no 100.0 0.0 0.000 0.044 0.044 4 0 no 0.464 0 0
1 75 VAL QG 1 no 100.0 99.7 31.253 31.333 0.080 46 13 no 0.418 0 0
1 76 LYS QB 9 no 100.0 98.6 9.071 9.195 0.124 17 1 no 0.431 0 0
1 76 LYS QD 41 no 100.0 99.9 1.504 1.505 0.001 9 4 no 0.134 0 0
1 76 LYS QE 77 no 100.0 0.0 0.000 0.050 0.050 2 0 no 0.727 0 2
1 76 LYS QG 31 no 100.0 99.6 1.763 1.770 0.008 11 2 no 0.355 0 0
1 78 LYS QB 49 no 100.0 0.0 0.000 0.437 0.437 6 0 yes 1.228 4 11
1 78 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 78 LYS QE 75 no 100.0 0.0 0.000 0.142 0.142 2 0 no 0.822 0 4
1 78 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 79 LEU QB 17 no 100.0 99.4 1.726 1.737 0.011 14 0 no 0.429 0 0
1 80 VAL QG 5 no 100.0 98.6 23.540 23.886 0.346 23 2 yes 1.917 2 3
1 81 LYS QD 48 no 100.0 0.0 0.000 0.078 0.078 6 0 no 0.774 0 3
1 81 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 82 ILE QG 47 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.116 0 0
1 85 LEU QB 74 no 100.0 0.0 0.000 0.056 0.056 2 0 no 0.620 0 1
1 86 GLU QG 73 no 0.0 0.0 0.000 0.196 0.196 2 0 no 0.905 0 4
stop_
save_
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