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 |
|
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402869 |
1wgy   |
10086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wgy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 24.7
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 72.563
_Stereo_assign_list.Total_e_high_states 336.992
_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 8 GLU QB 71 no 45.0 79.5 0.305 0.383 0.078 5 3 no 0.000 0 0
1 9 GLU QB 97 no 50.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 9 GLU QG 70 no 55.0 19.5 0.109 0.557 0.448 5 1 yes 1.433 4 8
1 10 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 11 PHE QB 89 no 90.0 90.9 0.902 0.992 0.090 2 1 no 0.000 0 0
1 12 CYS QB 5 yes 100.0 60.8 2.809 4.619 1.810 25 11 yes 2.552 10 10
1 13 HIS QB 63 no 100.0 98.8 0.515 0.521 0.006 6 0 no 0.144 0 0
1 14 VAL QG 11 no 75.0 70.4 10.773 15.294 4.520 21 3 yes 2.037 28 48
1 15 TYR QB 58 no 100.0 100.0 0.083 0.083 0.000 7 0 no 0.802 0 2
1 16 ILE QG 30 yes 90.0 73.5 0.637 0.867 0.230 13 4 yes 1.046 1 5
1 18 GLU QB 52 no 80.0 73.1 0.615 0.842 0.227 9 0 yes 1.326 1 4
1 19 HIS QB 84 no 100.0 92.7 0.006 0.006 0.000 3 0 no 0.133 0 0
1 20 SER QB 26 no 90.0 26.0 0.160 0.616 0.456 14 2 no 0.819 0 1
1 21 TYR QB 42 no 100.0 87.3 5.467 6.261 0.794 10 1 no 0.054 0 0
1 22 VAL QG 13 no 60.0 13.2 1.302 9.864 8.562 19 6 yes 2.270 72 119
1 23 SER QB 25 no 80.0 59.5 2.197 3.691 1.494 14 2 yes 1.127 6 19
1 24 VAL QG 6 no 100.0 100.0 12.394 12.396 0.001 24 4 no 0.081 0 0
1 27 LYS QB 27 no 40.0 2.0 0.018 0.920 0.902 14 4 no 0.856 0 15
1 27 LYS QD 64 no 90.0 98.0 0.066 0.067 0.001 6 1 no 0.547 0 1
1 28 VAL QG 18 yes 75.0 61.9 5.965 9.641 3.676 18 7 yes 2.530 24 34
1 29 SER QB 61 no 50.0 6.2 0.142 2.298 2.157 7 5 no 0.856 0 8
1 31 ILE QG 28 no 100.0 97.4 3.313 3.401 0.088 14 7 no 0.623 0 1
1 33 GLN QB 36 no 100.0 96.9 5.135 5.300 0.165 11 2 no 0.073 0 0
1 33 GLN QE 92 no 90.0 38.7 0.045 0.118 0.072 2 2 no 0.356 0 0
1 33 GLN QG 48 no 100.0 99.5 1.434 1.441 0.007 10 4 no 0.127 0 0
1 34 GLU QB 23 no 100.0 98.6 0.648 0.657 0.009 15 5 no 0.116 0 0
1 34 GLU QG 33 no 60.0 32.2 0.083 0.259 0.176 12 4 no 0.623 0 4
1 35 ILE QG 16 no 100.0 99.8 1.459 1.463 0.004 19 9 no 0.078 0 0
1 36 LEU QB 56 no 100.0 99.7 0.082 0.083 0.000 8 2 no 0.290 0 0
1 36 LEU QD 3 yes 95.0 95.7 15.629 16.332 0.703 32 10 yes 1.924 5 7
1 37 LYS QB 35 yes 100.0 93.8 2.026 2.161 0.135 11 2 no 0.353 0 0
1 37 LYS QG 24 no 100.0 100.0 1.783 1.783 0.000 14 2 no 0.030 0 0
1 38 VAL QG 12 no 100.0 99.2 35.414 35.715 0.301 20 5 no 0.353 0 0
1 39 VAL QG 51 yes 100.0 99.7 3.466 3.475 0.009 9 0 no 0.097 0 0
1 41 GLU QG 50 no 100.0 98.4 0.101 0.103 0.002 9 0 no 0.078 0 0
1 42 LYS QB 15 no 100.0 98.5 5.315 5.397 0.082 19 7 no 0.432 0 0
1 42 LYS QD 55 no 100.0 99.9 1.492 1.493 0.001 8 2 no 0.076 0 0
1 42 LYS QE 37 no 70.0 19.4 0.329 1.700 1.371 11 6 no 0.432 0 0
1 43 ILE QG 19 no 100.0 99.6 1.527 1.533 0.006 17 3 no 0.109 0 0
1 44 GLN QB 75 yes 100.0 93.6 0.101 0.108 0.007 4 0 no 0.092 0 0
1 44 GLN QE 91 no 40.0 100.0 0.012 0.012 0.000 2 2 no 0.000 0 0
1 44 GLN QG 45 no 100.0 99.5 0.320 0.322 0.001 10 2 no 0.056 0 0
1 45 TYR QB 14 yes 100.0 94.7 0.255 0.269 0.014 19 7 no 0.000 0 0
1 47 GLU QB 32 yes 100.0 56.9 0.178 0.313 0.135 12 4 no 0.475 0 0
1 49 ASP QB 29 no 95.0 76.3 0.555 0.728 0.172 13 2 no 0.507 0 1
1 50 LEU QB 31 no 100.0 99.8 0.014 0.014 0.000 13 7 no 0.000 0 0
1 50 LEU QD 2 no 90.0 89.8 26.083 29.056 2.974 34 12 yes 2.046 15 31
1 52 LEU QB 20 no 100.0 68.8 7.377 10.725 3.348 17 6 no 0.160 0 0
1 52 LEU QD 10 yes 85.0 65.6 4.945 7.539 2.594 22 4 yes 2.471 15 23
1 53 VAL QG 4 no 65.0 47.4 5.123 10.799 5.676 31 11 yes 2.121 34 63
1 55 ILE QG 53 yes 100.0 99.9 1.459 1.460 0.001 9 1 no 0.077 0 0
1 58 SER QB 83 no 90.0 65.3 0.002 0.003 0.001 3 0 no 0.204 0 0
1 59 GLY QA 88 no 100.0 99.6 0.052 0.052 0.000 2 0 no 0.357 0 0
1 61 LYS QB 34 no 70.0 70.6 3.012 4.268 1.256 11 2 yes 1.167 6 6
1 61 LYS QG 41 no 55.0 62.1 1.141 1.837 0.695 10 1 yes 1.495 10 11
1 62 HIS QB 59 no 100.0 99.8 0.595 0.596 0.001 7 1 no 0.065 0 0
1 63 GLU QB 60 yes 80.0 18.1 0.312 1.722 1.410 7 4 no 0.208 0 0
1 64 LEU QB 49 yes 95.0 99.3 1.917 1.930 0.013 10 7 no 0.031 0 0
1 64 LEU QD 8 no 75.0 71.2 10.045 14.100 4.055 24 10 yes 2.577 21 40
1 65 GLN QB 44 yes 100.0 100.0 0.838 0.838 0.000 10 2 no 0.021 0 0
1 65 GLN QE 73 no 100.0 100.0 0.366 0.366 0.000 5 4 no 0.021 0 0
1 65 GLN QG 47 yes 100.0 88.5 0.393 0.444 0.051 10 3 no 0.347 0 0
1 66 PRO QB 77 yes 100.0 95.4 0.571 0.599 0.028 4 1 no 0.350 0 0
1 66 PRO QG 82 yes 100.0 97.1 0.554 0.570 0.016 3 0 no 0.190 0 0
1 67 ASN QB 40 no 70.0 45.8 0.041 0.089 0.048 10 0 no 0.402 0 0
1 68 ASP QB 21 yes 75.0 16.6 0.214 1.292 1.077 16 8 no 0.025 0 0
1 69 LEU QB 67 yes 80.0 49.3 0.397 0.806 0.409 6 3 yes 1.533 4 7
1 69 LEU QD 17 no 60.0 32.0 3.352 10.471 7.118 18 6 yes 2.606 43 58
1 70 VAL QG 9 no 100.0 100.0 10.099 10.102 0.002 23 7 no 0.113 0 0
1 72 SER QB 79 no 50.0 16.1 0.275 1.711 1.436 4 3 no 0.795 0 4
1 73 LYS QG 87 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 74 SER QB 90 no 70.0 3.8 0.121 3.188 3.067 2 2 no 0.130 0 0
1 75 LEU QD 78 no 55.0 4.7 0.144 3.067 2.923 4 2 yes 2.708 15 16
1 79 GLY QA 96 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.154 0 0
1 80 ARG QB 95 no 70.0 96.7 0.086 0.089 0.003 1 0 no 0.241 0 0
1 80 ARG QG 94 no 65.0 93.2 0.217 0.233 0.016 1 0 no 0.562 0 1
1 81 ILE QG 74 no 95.0 90.3 0.005 0.006 0.001 4 0 no 0.241 0 0
1 82 TYR QB 22 yes 100.0 86.8 0.546 0.630 0.083 15 3 no 0.154 0 0
1 83 VAL QG 7 yes 100.0 96.5 27.620 28.633 1.012 24 6 yes 1.391 6 7
1 84 TYR QB 39 yes 100.0 95.4 2.275 2.384 0.110 11 7 no 0.043 0 0
1 85 ARG QB 66 no 30.0 47.9 0.265 0.552 0.287 6 3 no 0.380 0 0
1 85 ARG QD 85 no 80.0 19.1 0.014 0.075 0.060 3 2 no 0.856 0 2
1 85 ARG QG 76 yes 80.0 85.0 0.248 0.291 0.044 4 1 no 0.591 0 1
1 86 LYS QB 46 no 100.0 89.2 1.151 1.291 0.140 10 3 no 0.017 0 0
1 86 LYS QG 43 no 90.0 85.6 0.293 0.342 0.049 10 2 no 0.395 0 0
1 87 ASP QB 69 no 65.0 42.1 0.412 0.978 0.566 5 1 yes 1.903 3 3
1 88 LEU QB 65 no 55.0 25.3 0.011 0.044 0.033 6 2 no 0.322 0 0
1 88 LEU QD 54 no 75.0 58.4 1.229 2.104 0.875 9 3 yes 1.190 9 17
1 90 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 38 no 100.0 99.7 1.852 1.857 0.005 11 7 no 0.231 0 0
1 92 LEU QD 1 no 90.0 91.9 21.766 23.672 1.906 35 16 yes 1.886 14 23
1 93 ASN QB 72 yes 100.0 100.0 0.903 0.903 0.000 5 4 no 0.069 0 0
1 93 ASN QD 81 no 45.0 86.6 0.044 0.050 0.007 3 0 no 0.338 0 0
1 94 PRO QB 93 no 85.0 100.0 0.291 0.291 0.000 1 0 no 0.000 0 0
1 94 PRO QD 57 no 100.0 69.4 0.578 0.833 0.255 8 4 no 0.407 0 0
1 95 PHE QB 62 no 100.0 89.7 0.000 0.000 0.000 6 0 no 0.074 0 0
1 100 GLY QA 80 no 10.0 82.5 0.003 0.004 0.001 3 0 no 0.064 0 0
stop_
save_
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