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 |
|
|
586691 |
2mr7   |
25064 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mr7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 11.9
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 20.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.048
_Stereo_assign_list.Total_e_high_states 120.613
_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 7 PRO QB 76 no 20.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 8 GLU QB 70 no 80.0 67.8 0.416 0.614 0.197 3 0 yes 1.081 2 4
1 12 GLU QB 53 yes 100.0 97.0 0.169 0.175 0.005 5 1 no 0.304 0 0
1 12 GLU QG 30 no 35.0 61.8 0.297 0.481 0.184 9 3 no 0.554 0 3
1 13 LYS QB 75 no 95.0 75.3 0.005 0.007 0.002 2 0 no 0.174 0 0
1 13 LYS QG 38 no 30.0 57.5 0.097 0.168 0.071 7 1 no 0.542 0 2
1 14 VAL QG 5 no 100.0 100.0 9.667 9.671 0.004 30 13 no 0.170 0 0
1 15 LEU QB 35 no 85.0 56.9 0.345 0.605 0.261 8 4 no 0.225 0 0
1 15 LEU QD 10 no 85.0 98.0 17.265 17.614 0.349 22 11 yes 1.100 1 9
1 16 CYS QB 58 no 90.0 79.2 0.429 0.542 0.113 5 2 no 0.080 0 0
1 18 LEU QB 24 no 100.0 100.0 0.142 0.142 0.000 11 6 no 0.000 0 0
1 18 LEU QD 4 no 45.0 31.3 0.251 0.802 0.551 31 22 no 0.734 0 17
1 19 TYR QB 27 yes 100.0 89.4 1.264 1.413 0.149 10 6 yes 1.136 1 4
1 21 GLU QB 74 no 20.0 19.1 0.026 0.135 0.109 2 0 yes 1.072 1 3
1 21 GLU QG 37 no 60.0 66.6 0.051 0.076 0.025 7 1 no 0.412 0 0
1 22 ILE QG 64 no 30.0 15.2 0.064 0.422 0.358 4 0 yes 0.981 0 13
1 23 LEU QB 19 no 100.0 100.0 0.000 0.000 0.000 13 8 no 0.003 0 0
1 23 LEU QD 6 yes 100.0 95.4 7.682 8.056 0.374 30 14 yes 1.077 3 8
1 25 VAL QG 9 no 100.0 99.8 6.107 6.116 0.010 22 8 no 0.277 0 0
1 26 GLU QG 69 no 50.0 19.3 0.021 0.108 0.087 3 0 no 0.612 0 2
1 27 ARG QB 36 no 25.0 22.3 0.083 0.373 0.290 7 0 yes 1.194 3 5
1 27 ARG QG 63 no 75.0 41.6 0.043 0.103 0.060 4 0 no 0.788 0 3
1 28 VAL QG 1 no 80.0 76.4 9.433 12.341 2.908 48 19 yes 2.355 19 36
1 29 GLY QA 45 yes 100.0 100.0 0.162 0.162 0.000 6 0 no 0.000 0 0
1 30 VAL QG 50 no 95.0 97.6 11.378 11.652 0.274 6 3 no 0.554 0 3
1 31 ASP QB 49 yes 85.0 84.1 0.260 0.309 0.049 6 1 no 0.663 0 1
1 32 ASP QB 23 no 85.0 42.3 0.022 0.052 0.030 11 6 no 0.329 0 0
1 34 PHE QB 52 no 85.0 42.4 0.943 2.222 1.279 5 1 no 0.000 0 0
1 35 HIS QB 84 no 100.0 100.0 0.318 0.318 0.000 1 0 no 0.000 0 0
1 36 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LEU QB 66 no 100.0 100.0 0.010 0.010 0.000 4 4 no 0.277 0 0
1 37 LEU QD 31 no 40.0 28.1 1.012 3.604 2.592 9 7 yes 1.810 21 30
1 39 GLY QA 65 yes 100.0 89.1 0.941 1.057 0.115 4 2 no 0.000 0 0
1 40 SER QB 82 no 70.0 53.1 0.188 0.354 0.166 1 0 no 0.972 0 5
1 43 LEU QB 13 no 45.0 100.0 0.146 0.146 0.000 16 5 no 0.000 0 0
1 43 LEU QD 14 no 55.0 43.0 1.651 3.839 2.188 16 6 yes 1.537 5 29
1 45 MET QB 44 no 90.0 89.1 0.088 0.099 0.011 6 0 no 0.338 0 0
1 45 MET QG 43 no 90.0 41.8 0.001 0.003 0.002 6 0 no 0.194 0 0
1 46 ARG QD 62 no 35.0 58.3 0.182 0.313 0.131 4 0 no 0.545 0 5
1 46 ARG QG 48 no 80.0 83.8 0.019 0.023 0.004 6 1 no 0.268 0 0
1 47 LEU QB 20 no 100.0 100.0 0.066 0.066 0.000 13 9 no 0.365 0 0
1 47 LEU QD 2 yes 95.0 95.5 2.370 2.483 0.113 36 21 yes 1.013 1 2
1 48 ILE QG 11 no 60.0 98.7 0.405 0.410 0.005 17 7 no 0.261 0 0
1 50 ARG QB 42 yes 95.0 99.3 0.885 0.891 0.007 7 2 no 0.235 0 0
1 50 ARG QD 47 no 20.0 60.2 0.011 0.018 0.007 6 1 no 0.230 0 0
1 51 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 52 ARG QB 22 no 100.0 99.7 1.272 1.276 0.004 11 3 no 0.099 0 0
1 52 ARG QD 41 no 55.0 16.8 0.035 0.205 0.171 7 2 no 0.767 0 3
1 52 ARG QG 61 no 55.0 76.5 0.046 0.060 0.014 4 0 no 0.484 0 0
1 53 GLU QB 57 no 100.0 100.0 0.408 0.408 0.000 5 2 no 0.000 0 0
1 53 GLU QG 51 no 70.0 21.7 0.053 0.242 0.190 5 1 no 0.734 0 8
1 54 GLU QB 40 no 95.0 89.5 0.016 0.018 0.002 7 2 no 0.312 0 0
1 54 GLU QG 26 no 10.0 41.6 0.011 0.026 0.015 10 6 no 0.364 0 0
1 55 LEU QB 18 no 15.0 13.4 0.024 0.179 0.155 14 10 no 0.919 0 4
1 55 LEU QD 7 yes 85.0 72.1 0.728 1.010 0.282 29 17 yes 1.249 3 4
1 56 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 VAL QG 56 no 80.0 78.6 2.820 3.589 0.769 5 2 yes 1.885 4 8
1 58 ASP QB 60 no 50.0 97.2 0.009 0.009 0.000 4 0 no 0.041 0 0
1 59 LEU QB 39 no 100.0 100.0 0.053 0.053 0.000 7 2 no 0.396 0 0
1 59 LEU QD 17 no 70.0 64.7 0.449 0.693 0.245 15 12 no 0.939 0 4
1 60 PRO QB 79 no 70.0 100.0 0.188 0.188 0.000 2 1 no 0.000 0 0
1 60 PRO QD 55 no 100.0 91.3 1.227 1.344 0.117 5 2 no 0.497 0 0
1 61 ILE QG 34 no 100.0 80.0 1.732 2.164 0.432 8 3 no 0.000 0 0
1 62 ARG QB 46 no 60.0 97.6 1.558 1.596 0.038 6 1 no 0.342 0 0
1 63 GLN QB 21 no 50.0 56.4 0.777 1.377 0.600 12 7 no 0.133 0 0
1 63 GLN QE 72 no 60.0 83.4 0.257 0.308 0.051 3 2 no 0.588 0 1
1 64 LEU QB 12 no 100.0 99.7 0.128 0.128 0.000 17 8 no 0.071 0 0
1 64 LEU QD 3 no 65.0 33.2 1.179 3.555 2.376 36 24 yes 1.934 20 80
1 65 PHE QB 28 no 100.0 100.0 1.929 1.929 0.000 9 1 no 0.021 0 0
1 66 SER QB 59 no 50.0 26.9 0.004 0.017 0.012 4 0 no 0.230 0 0
1 67 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 68 PRO QB 32 no 100.0 100.0 1.389 1.389 0.001 8 0 no 0.070 0 0
1 68 PRO QD 77 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 PRO QB 33 no 90.0 73.1 0.227 0.310 0.084 8 2 no 0.381 0 0
1 70 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLY QA 67 no 100.0 100.0 0.710 0.710 0.000 3 0 no 0.000 0 0
1 73 VAL QG 8 no 60.0 3.6 0.134 3.772 3.638 27 11 yes 2.093 31 41
1 75 ARG QB 54 no 70.0 36.5 0.022 0.061 0.039 5 2 no 0.429 0 0
1 75 ARG QD 71 no 35.0 49.3 0.026 0.053 0.027 3 2 no 0.675 0 1
1 75 ARG QG 29 no 55.0 54.0 0.567 1.052 0.484 9 2 yes 1.561 2 10
1 77 LEU QB 25 no 100.0 99.7 2.129 2.134 0.005 10 4 no 0.175 0 0
1 77 LEU QD 16 yes 100.0 98.4 2.182 2.218 0.036 15 6 no 0.331 0 0
1 91 LYS QD 73 no 55.0 66.8 0.365 0.546 0.181 2 0 yes 1.228 1 5
1 91 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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