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 |
|
|
598576 |
2my6   |
25447 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2my6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 15.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.615
_Stereo_assign_list.Total_e_high_states 40.578
_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 3 MET QG 60 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.149 0 0
1 4 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 HIS QB 22 yes 100.0 56.1 0.148 0.263 0.116 12 0 no 0.369 0 0
1 9 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 11 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 18 no 100.0 0.0 0.000 0.037 0.037 14 4 no 0.124 0 0
1 15 GLU QG 17 no 100.0 1.9 0.065 3.393 3.328 14 4 yes 2.080 22 37
1 16 GLU QG 30 no 25.0 99.5 0.201 0.202 0.001 10 0 no 0.067 0 0
1 17 PHE QB 33 no 25.0 15.7 0.023 0.146 0.123 10 4 no 0.636 0 3
1 18 LEU QB 4 no 100.0 0.0 0.000 0.233 0.233 18 0 no 0.885 0 8
1 19 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 19 PRO QD 1 no 100.0 73.2 0.944 1.290 0.346 20 8 no 0.833 0 6
1 19 PRO QG 34 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.068 0 0
1 20 ASP QB 59 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.155 0 0
1 23 PRO QG 66 no 100.0 71.4 1.027 1.439 0.412 4 0 yes 0.717 0 17
1 25 ASP QB 78 no 45.0 76.0 0.325 0.428 0.103 2 0 no 0.605 0 4
1 28 VAL QG 58 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.203 0 0
1 29 ASP QB 57 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.169 0 0
1 30 LEU QB 5 no 100.0 0.0 0.000 0.014 0.014 18 2 no 0.122 0 0
1 30 LEU QD 43 yes 100.0 100.0 0.106 0.106 0.000 8 2 no 0.000 0 0
1 31 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 21 no 85.0 92.3 0.057 0.062 0.005 12 0 no 0.421 0 0
1 35 ASN QB 29 no 100.0 94.8 1.424 1.501 0.077 10 0 no 0.313 0 0
1 36 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0
1 38 ILE QG 11 no 100.0 0.0 0.000 0.065 0.065 14 0 no 0.274 0 0
1 39 ASP QB 41 no 40.0 15.3 0.004 0.027 0.023 8 0 no 0.209 0 0
1 41 LEU QB 28 no 100.0 0.0 0.000 0.029 0.029 10 0 no 0.130 0 0
1 42 GLY QA 3 no 100.0 19.4 0.421 2.171 1.749 18 0 yes 1.349 20 20
1 43 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 75 no 5.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 44 LEU QB 25 no 100.0 33.0 0.050 0.152 0.102 12 4 no 0.447 0 0
1 44 LEU QD 24 no 100.0 0.0 0.000 0.050 0.050 12 4 no 0.295 0 0
1 45 LYS QB 15 no 90.0 0.0 0.000 0.052 0.052 14 4 no 0.230 0 0
1 45 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 VAL QG 56 no 100.0 100.0 0.730 0.730 0.000 6 0 no 0.000 0 0
1 47 ILE QG 40 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.154 0 0
1 49 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LEU QB 13 yes 90.0 89.6 0.394 0.440 0.046 14 2 no 0.281 0 0
1 50 LEU QD 42 yes 80.0 2.9 0.234 8.056 7.822 8 2 yes 2.854 29 40
1 51 GLU QB 14 no 85.0 9.5 0.095 0.995 0.900 14 4 yes 0.781 0 29
1 51 GLU QG 51 no 95.0 0.0 0.000 0.329 0.329 8 4 yes 0.742 0 10
1 52 ASP QB 39 no 100.0 90.1 0.124 0.138 0.014 8 0 no 0.119 0 0
1 53 ARG QB 6 no 95.0 69.9 0.054 0.077 0.023 18 8 no 0.642 0 1
1 53 ARG QD 10 no 100.0 0.0 0.000 0.013 0.013 16 8 no 0.505 0 1
1 53 ARG QG 9 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.058 0 0
1 54 PHE QB 2 no 100.0 92.1 0.268 0.291 0.023 19 0 no 0.155 0 0
1 59 ASP QB 64 no 0.0 0.0 0.000 0.369 0.369 4 0 yes 0.752 0 14
1 60 ASP QB 74 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.120 0 0
1 62 GLU QB 50 no 100.0 0.0 0.000 0.029 0.029 8 4 no 0.123 0 0
1 62 GLU QG 49 no 100.0 0.0 0.000 0.118 0.118 8 4 no 0.369 0 0
1 63 LEU QB 23 no 100.0 0.0 0.000 0.310 0.310 12 4 no 0.742 0 9
1 63 LEU QD 48 no 100.0 0.0 0.000 0.059 0.059 8 4 no 0.290 0 0
1 64 SER QB 38 no 85.0 99.0 0.314 0.317 0.003 8 0 no 0.152 0 0
1 65 PRO QB 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.044 0 0
1 65 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 47 no 100.0 16.2 0.008 0.051 0.043 8 4 no 0.123 0 0
1 66 GLU QG 46 no 100.0 0.0 0.000 0.028 0.028 8 4 no 0.121 0 0
1 67 HIS QB 62 no 90.0 98.7 0.302 0.306 0.004 6 2 no 0.161 0 0
1 68 PHE QB 27 no 100.0 0.0 0.000 0.859 0.859 10 0 yes 1.085 10 18
1 69 ARG QB 8 no 10.0 0.0 0.000 1.671 1.671 16 4 yes 1.424 8 40
1 69 ARG QD 72 no 100.0 0.0 0.000 1.188 1.188 2 0 yes 1.135 20 20
1 69 ARG QG 45 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.000 0 0
1 70 SER QB 20 no 95.0 0.2 0.000 0.197 0.196 12 0 no 0.667 0 4
1 71 ILE QG 26 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.244 0 0
1 72 ARG QB 61 no 45.0 21.2 0.020 0.097 0.076 6 2 no 0.000 0 0
1 72 ARG QD 44 no 10.0 0.0 0.000 8.866 8.866 8 4 yes 2.690 40 42
1 72 ARG QG 68 no 100.0 0.0 0.000 0.090 0.090 4 2 no 0.659 0 2
1 73 SER QB 71 no 40.0 98.1 0.190 0.193 0.004 2 0 no 0.100 0 0
1 74 ILE QG 37 no 5.0 7.7 0.002 0.030 0.028 8 0 no 0.738 0 1
1 75 ASP QB 7 no 90.0 93.2 0.151 0.162 0.011 17 0 no 0.127 0 0
1 77 PHE QB 12 no 90.0 93.0 0.287 0.309 0.022 14 2 no 0.166 0 0
1 78 VAL QG 35 no 100.0 92.1 0.635 0.689 0.054 9 0 no 0.242 0 0
1 79 VAL QG 19 no 90.0 96.3 1.328 1.380 0.051 12 0 no 0.240 0 0
1 84 PRO QB 70 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.086 0 0
1 84 PRO QD 36 no 15.0 7.6 0.017 0.222 0.205 8 0 yes 1.040 1 3
1 85 PRO QB 63 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.191 0 0
1 85 PRO QD 53 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.041 0 0
1 87 GLU QB 69 no 100.0 0.0 0.000 0.186 0.186 2 0 no 0.528 0 6
stop_
save_
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