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 |
|
|
568724 |
2mew   |
19533 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mew
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 23.9
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 16.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.170
_Stereo_assign_list.Total_e_high_states 113.061
_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 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLN QB 53 no 80.0 42.6 0.001 0.002 0.001 6 3 no 0.035 0 0
1 5 GLN QE 66 no 90.0 100.0 0.744 0.744 0.000 1 0 no 0.004 0 0
1 5 GLN QG 59 no 45.0 6.6 0.000 0.001 0.001 4 3 no 0.035 0 0
1 6 LYS QB 13 no 25.0 18.5 0.298 1.609 1.311 14 1 yes 0.730 0 19
1 7 ILE QG 36 no 100.0 100.0 1.052 1.052 0.000 9 2 no 0.037 0 0
1 10 LYS QB 19 no 85.0 62.6 0.485 0.775 0.290 13 2 no 0.028 0 0
1 11 LEU QB 35 no 100.0 96.7 2.198 2.272 0.074 9 2 no 0.014 0 0
1 11 LEU QD 17 no 50.0 51.0 1.955 3.833 1.878 13 1 yes 2.166 26 40
1 12 LYS QE 63 yes 85.0 92.1 0.189 0.205 0.016 2 1 no 0.519 0 1
1 14 TYR QB 41 no 75.0 87.3 0.595 0.682 0.087 8 1 no 0.614 0 5
1 15 ASP QB 15 no 70.0 74.2 0.270 0.364 0.094 14 5 no 0.600 0 3
1 16 HIS QB 51 yes 90.0 47.4 0.897 1.891 0.994 6 1 no 0.458 0 0
1 18 LEU QB 25 no 80.0 91.5 0.874 0.955 0.081 12 5 no 0.600 0 3
1 18 LEU QD 21 no 45.0 25.0 0.945 3.776 2.831 13 9 yes 1.785 11 27
1 19 LEU QB 24 no 70.0 88.3 1.374 1.555 0.182 12 4 yes 1.567 9 19
1 19 LEU QD 14 no 60.0 14.7 0.878 5.968 5.089 14 4 yes 1.973 24 46
1 20 ASP QB 39 no 100.0 99.1 0.071 0.072 0.001 8 0 no 0.613 0 4
1 21 GLU QB 40 yes 80.0 55.8 0.660 1.182 0.522 8 1 no 0.000 0 0
1 25 LYS QD 58 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.224 0 0
1 26 ILE QG 44 no 40.0 14.6 0.182 1.252 1.070 7 1 yes 1.155 7 13
1 27 VAL QG 1 no 100.0 100.0 11.361 11.361 0.000 26 3 no 0.004 0 0
1 29 VAL QG 16 yes 100.0 100.0 0.602 0.602 0.000 13 1 no 0.000 0 0
1 34 ASN QB 57 no 60.0 51.3 0.000 0.001 0.000 4 0 no 0.034 0 0
1 34 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 31 no 90.0 46.0 0.069 0.150 0.081 10 0 no 0.687 0 3
1 37 VAL QG 56 no 60.0 67.5 2.127 3.149 1.022 4 0 yes 1.610 8 9
1 38 SER QB 20 no 80.0 88.1 0.958 1.088 0.130 13 4 no 0.859 0 3
1 39 GLY QA 12 no 100.0 100.0 2.933 2.933 0.000 14 1 no 0.013 0 0
1 40 PRO QD 43 yes 100.0 100.0 1.473 1.473 0.000 7 1 no 0.004 0 0
1 42 PRO QB 47 no 100.0 100.0 0.005 0.005 0.000 7 3 no 0.182 0 0
1 42 PRO QD 22 yes 100.0 99.9 0.243 0.243 0.000 12 3 no 0.029 0 0
1 43 LEU QB 42 yes 100.0 100.0 0.203 0.203 0.000 8 3 no 0.000 0 0
1 43 LEU QD 46 no 60.0 49.0 0.398 0.813 0.415 7 2 yes 2.004 2 2
1 44 PRO QB 34 no 100.0 100.0 0.003 0.003 0.000 10 7 no 0.003 0 0
1 44 PRO QD 8 no 100.0 100.0 0.396 0.396 0.000 18 12 no 0.000 0 0
1 44 PRO QG 33 no 100.0 99.1 0.019 0.020 0.000 10 6 no 0.367 0 0
1 47 SER QB 61 no 10.0 95.9 0.008 0.008 0.000 3 1 no 0.078 0 0
1 49 VAL QG 5 no 100.0 100.0 20.552 20.552 0.000 18 2 no 0.078 0 0
1 50 HIS QB 10 yes 100.0 39.1 1.120 2.867 1.747 15 3 yes 1.916 11 21
1 53 LEU QB 4 yes 85.0 83.0 1.958 2.358 0.400 18 2 no 0.941 0 13
1 53 LEU QD 11 no 65.0 23.8 0.230 0.968 0.737 15 4 yes 1.905 5 9
1 54 ILE QG 50 no 100.0 100.0 0.732 0.732 0.000 6 1 no 0.000 0 0
1 55 ASP QB 7 yes 90.0 93.9 1.081 1.151 0.070 18 5 no 0.859 0 2
1 56 ILE QG 9 no 100.0 100.0 3.439 3.439 0.000 16 0 no 0.000 0 0
1 57 ILE QG 27 yes 100.0 99.8 0.829 0.831 0.001 11 2 no 0.000 0 0
1 58 ASP QB 49 no 50.0 98.9 0.031 0.032 0.000 6 0 no 0.741 0 1
1 59 PRO QD 3 no 100.0 100.0 0.059 0.059 0.000 21 4 no 0.478 0 0
1 59 PRO QG 26 no 100.0 100.0 2.146 2.146 0.000 12 6 no 0.000 0 0
1 60 SER QB 55 no 90.0 60.1 0.028 0.046 0.018 4 0 no 0.432 0 0
1 61 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 61 PRO QG 45 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0
1 64 ILE QG 38 no 100.0 100.0 0.822 0.822 0.000 8 0 no 0.000 0 0
1 67 LEU QB 30 yes 100.0 100.0 1.163 1.163 0.000 10 0 no 0.010 0 0
1 67 LEU QD 60 no 15.0 98.8 0.074 0.075 0.001 3 0 no 0.132 0 0
1 68 MET QG 29 no 85.0 99.9 0.012 0.012 0.000 10 0 no 0.012 0 0
1 69 ARG QB 28 no 95.0 97.8 0.068 0.069 0.002 11 5 no 0.478 0 0
1 69 ARG QD 23 no 10.0 100.0 0.027 0.027 0.000 12 4 no 0.013 0 0
1 70 ILE QG 18 yes 100.0 99.9 1.399 1.400 0.001 13 2 no 0.029 0 0
1 71 ASN QB 65 no 55.0 29.7 0.000 0.001 0.000 1 0 no 0.035 0 0
1 72 LEU QD 48 no 60.0 93.2 0.127 0.136 0.009 6 0 no 0.270 0 0
1 73 PRO QB 32 yes 100.0 70.1 1.365 1.947 0.583 10 4 no 0.000 0 0
1 73 PRO QG 37 no 100.0 4.1 0.011 0.269 0.258 9 4 no 0.000 0 0
1 75 GLY QA 52 yes 90.0 95.6 0.402 0.421 0.019 6 2 no 0.239 0 0
1 76 VAL QG 2 yes 100.0 98.6 19.216 19.487 0.271 22 6 yes 1.269 2 5
1 77 ASP QB 6 no 60.0 37.4 0.528 1.411 0.883 18 3 no 0.991 0 24
1 78 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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