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 |
|
|
416598 |
2dk4   |
11355 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dk4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 30.9
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.173
_Stereo_assign_list.Total_e_high_states 123.031
_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 11 ASN QB 63 no 80.0 52.8 0.006 0.012 0.005 2 2 no 0.204 0 0
1 12 PRO QD 43 no 100.0 99.3 1.762 1.774 0.012 6 2 no 0.204 0 0
1 13 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 GLU QB 66 no 60.0 60.2 0.010 0.016 0.006 1 0 no 0.196 0 0
1 16 LEU QB 53 no 45.0 10.2 0.023 0.224 0.201 4 0 no 0.686 0 6
1 18 LEU QB 61 yes 85.0 77.0 0.328 0.426 0.098 2 0 yes 1.074 1 2
1 18 LEU QD 60 no 45.0 0.7 0.001 0.120 0.119 2 0 no 0.903 0 3
1 20 GLU QB 56 no 80.0 76.0 0.741 0.975 0.234 3 0 yes 1.500 2 3
1 21 GLU QB 59 no 45.0 86.2 0.060 0.070 0.010 2 0 no 0.189 0 0
1 22 LYS QB 47 yes 75.0 50.0 0.760 1.521 0.761 5 0 yes 1.703 5 7
1 22 LYS QG 52 no 85.0 79.9 0.039 0.049 0.010 4 0 no 0.516 0 1
1 23 LEU QB 30 no 100.0 100.0 0.693 0.693 0.000 9 6 no 0.073 0 0
1 23 LEU QD 44 no 70.0 81.7 0.428 0.524 0.096 6 4 no 0.777 0 18
1 24 PRO QD 29 yes 85.0 41.5 0.230 0.554 0.324 9 6 no 0.777 0 9
1 25 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QB 5 no 100.0 96.3 0.651 0.676 0.025 19 11 no 0.390 0 0
1 27 LEU QD 15 no 100.0 100.0 6.934 6.934 0.000 15 9 no 0.044 0 0
1 28 SER QB 38 no 15.0 35.9 0.055 0.154 0.099 7 0 no 0.976 0 3
1 29 ARG QB 34 no 85.0 77.0 0.212 0.275 0.063 8 3 no 0.530 0 1
1 29 ARG QD 62 no 90.0 79.7 0.026 0.033 0.007 2 2 no 0.499 0 0
1 29 ARG QG 48 no 75.0 36.0 0.037 0.102 0.066 5 1 no 0.593 0 3
1 30 GLN QB 46 no 90.0 86.4 0.015 0.018 0.002 5 0 no 0.281 0 0
1 30 GLN QG 51 no 55.0 59.0 0.024 0.040 0.016 4 0 no 0.632 0 2
1 31 GLU QB 18 no 75.0 71.6 0.063 0.088 0.025 13 6 no 0.390 0 0
1 31 GLU QG 25 no 95.0 97.8 2.249 2.301 0.052 10 6 no 0.656 0 1
1 32 VAL QG 2 yes 100.0 99.3 13.070 13.158 0.088 28 10 no 0.024 0 0
1 33 ILE QG 42 yes 100.0 100.0 0.660 0.660 0.000 6 0 no 0.000 0 0
1 34 ARG QD 50 no 90.0 92.0 0.056 0.061 0.005 4 0 yes 1.072 1 1
1 34 ARG QG 45 no 95.0 98.6 0.000 0.000 0.000 5 0 no 0.070 0 0
1 35 ARG QD 12 no 85.0 78.8 0.210 0.267 0.056 16 7 no 0.656 0 1
1 35 ARG QG 49 no 75.0 32.6 0.009 0.028 0.019 5 2 no 0.333 0 0
1 36 LEU QB 7 no 100.0 62.4 1.920 3.077 1.157 18 7 no 0.009 0 0
1 36 LEU QD 3 no 100.0 98.4 15.568 15.820 0.252 23 10 no 0.002 0 0
1 37 ARG QG 23 no 100.0 100.0 0.026 0.026 0.000 10 0 no 0.660 0 1
1 38 GLU QG 37 no 95.0 99.2 0.632 0.637 0.005 7 0 no 0.284 0 0
1 39 ARG QB 17 no 55.0 89.5 0.040 0.045 0.005 13 2 no 0.173 0 0
1 39 ARG QD 14 yes 100.0 100.0 1.370 1.370 0.000 15 5 no 0.007 0 0
1 41 GLU QB 20 yes 100.0 100.0 1.568 1.568 0.000 12 5 no 0.031 0 0
1 42 PRO QB 39 yes 100.0 27.0 0.442 1.634 1.192 7 2 no 0.024 0 0
1 43 ILE QG 22 yes 100.0 100.0 0.283 0.283 0.000 10 0 no 0.000 0 0
1 44 ARG QD 13 yes 100.0 100.0 1.454 1.454 0.000 15 4 no 0.010 0 0
1 45 LEU QB 19 no 40.0 18.6 0.030 0.161 0.131 12 4 no 0.607 0 1
1 45 LEU QD 10 no 60.0 66.4 3.244 4.888 1.644 17 7 yes 1.513 14 24
1 46 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 64 no 100.0 100.0 0.042 0.042 0.000 1 0 no 0.607 0 2
1 48 GLU QB 4 yes 100.0 69.5 2.704 3.893 1.189 19 8 no 0.630 0 2
1 51 TYR QB 41 no 100.0 100.0 0.558 0.558 0.000 6 0 no 0.000 0 0
1 52 ASP QB 8 yes 90.0 96.7 0.915 0.947 0.031 17 3 no 0.630 0 1
1 54 PHE QB 9 yes 100.0 43.9 1.369 3.121 1.752 17 6 yes 1.630 3 3
1 55 GLN QG 16 yes 85.0 76.9 1.528 1.985 0.458 14 2 no 0.818 0 3
1 56 ARG QB 21 no 95.0 80.9 0.030 0.037 0.007 11 3 no 0.327 0 0
1 56 ARG QD 28 no 65.0 73.9 0.126 0.170 0.044 9 6 no 0.822 0 3
1 56 ARG QG 26 yes 100.0 100.0 0.436 0.436 0.000 9 1 no 0.008 0 0
1 56 ARG QH1 68 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.078 0 0
1 57 LEU QB 11 yes 100.0 100.0 1.181 1.181 0.000 17 9 no 0.013 0 0
1 57 LEU QD 1 no 100.0 96.6 40.376 41.809 1.432 41 18 no 0.065 0 0
1 58 ARG QB 32 no 100.0 99.3 0.014 0.014 0.000 8 2 no 0.139 0 0
1 58 ARG QD 27 no 80.0 80.8 0.245 0.303 0.058 9 2 no 0.492 0 0
1 59 LYS QB 40 yes 100.0 100.0 0.103 0.103 0.000 6 0 no 0.000 0 0
1 59 LYS QG 36 yes 75.0 86.2 0.208 0.241 0.033 7 0 no 0.363 0 0
1 60 ILE QG 24 yes 100.0 99.9 0.489 0.490 0.001 10 1 no 0.046 0 0
1 61 GLU QB 33 no 100.0 99.8 2.113 2.118 0.005 8 3 no 0.075 0 0
1 61 GLU QG 6 no 100.0 99.3 0.871 0.877 0.006 18 6 no 0.075 0 0
1 62 ILE QG 35 yes 95.0 93.7 0.516 0.550 0.035 7 0 no 0.810 0 1
1 63 LEU QB 31 no 80.0 77.7 0.592 0.762 0.170 8 2 yes 1.094 2 3
1 63 LEU QD 54 no 75.0 66.5 0.309 0.465 0.156 4 2 yes 1.045 2 3
1 65 PRO QB 57 yes 100.0 100.0 0.197 0.197 0.000 2 0 no 0.000 0 0
1 67 VAL QG 55 no 35.0 37.3 0.006 0.015 0.010 3 0 no 0.265 0 0
stop_
save_
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