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 |
|
|
392504 |
1q2f   |
5911 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q2f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 29.3
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 51.7
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 52.169
_Stereo_assign_list.Total_e_high_states 185.656
_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 1 PRO QB 58 no 100.0 92.5 0.003 0.003 0.000 1 1 no 0.162 0 0
1 2 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 PRO QD 17 yes 100.0 98.7 0.249 0.253 0.003 6 6 no 0.162 0 0
1 2 PRO QG 11 yes 100.0 99.0 1.070 1.081 0.011 8 6 no 0.317 0 0
1 3 LEU QB 51 yes 100.0 97.3 0.274 0.282 0.008 2 0 no 0.478 0 0
1 3 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 23 no 56.7 15.5 0.097 0.623 0.526 5 1 yes 1.433 4 20
1 5 GLN QB 37 no 63.3 36.9 0.116 0.313 0.198 3 1 yes 0.841 0 20
1 5 GLN QG 32 no 60.0 18.9 0.227 1.196 0.970 4 1 yes 1.285 13 39
1 6 GLU QB 52 no 53.3 23.2 0.034 0.148 0.113 2 1 yes 1.189 1 4
1 6 GLU QG 31 no 83.3 54.1 0.042 0.077 0.035 4 1 no 0.634 0 4
1 8 PHE QB 10 yes 100.0 61.1 20.091 32.884 12.793 8 1 yes 2.707 89 120
1 8 PHE QD 16 no 100.0 94.2 14.148 15.017 0.869 6 2 yes 1.796 9 19
1 8 PHE QE 36 no 100.0 94.2 25.241 26.786 1.546 3 1 yes 1.188 20 33
1 9 SER QB 14 no 100.0 17.4 0.571 3.275 2.703 6 1 yes 1.800 31 31
1 10 ASP QB 49 no 26.7 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 11 LEU QB 9 yes 100.0 87.0 5.126 5.891 0.765 8 1 yes 1.280 3 30
1 11 LEU QD 22 no 70.0 60.9 1.883 3.090 1.207 5 1 yes 1.535 10 36
1 12 TRP QB 6 yes 96.7 22.8 0.121 0.531 0.409 10 0 no 0.516 0 1
1 13 LYS QB 13 no 10.0 63.5 0.001 0.001 0.000 6 0 no 0.092 0 0
1 13 LYS QG 48 no 43.3 48.1 0.007 0.015 0.008 2 0 no 0.227 0 0
1 14 LEU QB 47 no 100.0 100.0 0.118 0.118 0.000 2 0 no 0.000 0 0
1 14 LEU QD 19 yes 100.0 100.0 0.154 0.154 0.000 5 0 no 0.000 0 0
1 15 LEU QB 21 no 53.3 26.6 0.194 0.732 0.538 5 1 yes 1.383 2 21
1 15 LEU QD 20 no 53.3 26.1 1.412 5.409 3.997 5 1 yes 2.458 44 51
1 16 LYS QB 30 no 100.0 19.4 0.258 1.333 1.075 4 0 yes 0.933 0 60
1 16 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 29 no 100.0 58.1 3.090 5.317 2.227 4 0 yes 1.562 30 30
1 17 LYS QD 56 no 90.0 47.8 1.509 3.158 1.650 1 0 yes 2.162 30 30
1 17 LYS QG 45 yes 90.0 84.8 0.217 0.256 0.039 2 0 no 0.634 0 3
1 18 TRP QB 2 no 96.7 24.3 0.101 0.416 0.315 14 0 no 0.428 0 0
1 19 LYS QB 44 no 100.0 98.7 0.232 0.235 0.003 2 0 no 0.184 0 0
1 19 LYS QD 55 no 56.7 0.9 0.003 0.343 0.340 1 0 yes 1.256 3 12
1 19 LYS QG 54 no 3.3 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 20 MET QB 12 yes 96.7 81.7 1.539 1.885 0.346 6 0 yes 1.040 2 14
1 20 MET QG 35 no 63.3 72.9 0.130 0.179 0.048 3 0 no 0.565 0 14
1 21 ARG QB 8 no 90.0 44.6 3.096 6.947 3.851 8 0 yes 2.413 50 53
1 21 ARG QD 43 yes 76.7 36.7 0.251 0.682 0.432 2 0 yes 1.166 1 20
1 21 ARG QG 42 yes 90.0 67.1 0.219 0.327 0.107 2 0 no 0.945 0 5
1 22 ARG QB 18 no 60.0 1.3 0.036 2.748 2.712 5 0 yes 2.129 47 59
1 22 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 28 no 46.7 4.7 0.060 1.267 1.207 4 0 yes 1.709 16 22
1 23 ASN QB 7 yes 100.0 71.6 2.576 3.597 1.021 8 0 yes 0.763 0 48
1 24 GLN QB 27 yes 93.3 75.7 1.159 1.531 0.372 4 0 yes 1.613 1 15
1 24 GLN QG 26 no 86.7 58.6 0.044 0.075 0.031 4 0 no 0.352 0 0
1 25 PHE QB 24 no 100.0 91.5 3.378 3.690 0.312 5 3 no 0.600 0 3
1 25 PHE QD 5 no 100.0 98.1 20.774 21.177 0.404 12 3 no 0.522 0 5
1 25 PHE QE 33 no 100.0 98.5 11.123 11.297 0.174 4 4 no 0.473 0 0
1 26 TRP QB 4 no 83.3 15.0 0.160 1.062 0.902 12 0 yes 0.615 0 65
1 27 VAL QG 3 yes 100.0 82.9 2.072 2.498 0.426 13 0 yes 1.315 4 15
1 28 LYS QB 25 yes 100.0 47.2 3.274 6.934 3.660 4 0 yes 1.968 30 30
1 28 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 VAL QG 1 yes 96.7 79.9 3.057 3.824 0.767 21 4 yes 1.356 2 37
1 30 GLN QB 15 no 96.7 98.0 1.558 1.589 0.031 6 2 no 0.823 0 1
1 30 GLN QG 38 yes 83.3 86.5 2.338 2.703 0.366 3 2 yes 1.566 5 5
1 31 ARG QB 40 no 90.0 0.6 0.015 2.326 2.311 2 0 yes 1.998 30 30
1 31 ARG QD 39 no 56.7 10.3 0.039 0.378 0.339 2 0 yes 1.201 2 20
1 32 GLY QA 53 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
stop_
save_
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