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 |
|
|
601837 |
2mzf   |
25486 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 18.3
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.613
_Stereo_assign_list.Total_e_high_states 58.702
_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 6 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 60 no 100.0 94.8 0.523 0.552 0.029 1 0 no 0.200 0 0
1 7 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 31 no 100.0 98.4 0.282 0.286 0.005 4 0 no 0.143 0 0
1 8 LEU QB 38 yes 100.0 96.6 0.280 0.289 0.010 3 0 no 0.131 0 0
1 10 ASP QB 4 no 75.0 55.0 0.259 0.471 0.212 6 0 no 0.763 0 10
1 11 CYS QB 37 no 100.0 98.4 0.023 0.024 0.000 3 0 no 0.055 0 0
1 12 SER QB 30 yes 80.0 63.9 1.182 1.849 0.667 4 0 yes 1.732 4 8
1 13 HIS QB 29 yes 100.0 100.0 0.131 0.131 0.000 4 0 no 0.000 0 0
1 15 ARG QB 28 no 60.0 31.1 0.049 0.156 0.108 4 0 no 0.513 0 6
1 15 ARG QD 52 no 70.0 74.6 0.028 0.038 0.010 2 0 no 0.534 0 1
1 15 ARG QG 51 no 80.0 76.2 0.089 0.116 0.028 2 0 no 0.500 0 0
1 16 HIS QB 27 no 30.0 19.5 0.016 0.082 0.066 4 0 no 0.456 0 0
1 17 SER QB 50 no 10.0 89.7 0.014 0.016 0.002 2 0 no 0.115 0 0
1 18 CYS QB 36 no 100.0 100.0 0.633 0.633 0.000 3 0 no 0.000 0 0
1 19 CYS QB 26 no 100.0 100.0 2.366 2.366 0.000 4 0 no 0.031 0 0
1 20 ARG QB 25 no 50.0 48.7 0.023 0.048 0.025 4 0 no 0.465 0 0
1 20 ARG QG 49 no 100.0 98.8 0.001 0.001 0.000 2 0 no 0.112 0 0
1 21 GLY QA 35 no 70.0 98.0 0.016 0.017 0.000 3 0 no 0.041 0 0
1 22 ASP QB 24 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.170 0 0
1 23 MET QB 48 no 95.0 99.9 0.012 0.012 0.000 2 0 no 0.353 0 0
1 23 MET QG 47 no 25.0 43.9 0.004 0.010 0.006 2 0 no 0.227 0 0
1 24 PHE QB 23 no 70.0 69.7 0.045 0.064 0.019 4 0 no 0.423 0 0
1 25 LYS QB 22 no 65.0 51.8 0.010 0.020 0.009 4 0 no 0.220 0 0
1 25 LYS QG 21 no 55.0 32.7 0.007 0.022 0.015 4 0 no 0.259 0 0
1 26 TYR QB 34 yes 100.0 99.0 0.306 0.309 0.003 3 0 no 0.108 0 0
1 27 VAL QG 20 no 100.0 100.0 1.777 1.777 0.000 4 0 no 0.008 0 0
1 29 ASP QB 19 yes 85.0 42.2 10.105 23.951 13.846 4 0 yes 4.459 20 20
1 30 CYS QB 18 no 100.0 100.0 0.458 0.458 0.000 4 0 no 0.016 0 0
1 31 PHE QB 17 no 100.0 100.0 0.091 0.091 0.000 4 0 no 0.630 0 1
1 32 TYR QB 59 yes 100.0 100.0 0.361 0.361 0.000 1 0 no 0.000 0 0
1 33 PRO QD 16 no 95.0 96.1 0.234 0.244 0.009 4 0 no 0.155 0 0
1 34 GLU QB 15 yes 100.0 94.9 0.230 0.242 0.012 4 0 no 0.219 0 0
1 35 GLY QA 14 no 35.0 89.1 0.000 0.000 0.000 4 0 no 0.017 0 0
1 36 GLU QB 13 no 45.0 53.0 0.007 0.013 0.006 4 0 no 0.226 0 0
1 36 GLU QG 46 no 15.0 46.9 0.008 0.016 0.009 2 0 no 0.410 0 0
1 38 LYS QB 12 no 25.0 13.2 0.010 0.073 0.064 4 0 no 0.683 0 3
1 38 LYS QG 45 no 80.0 79.1 0.011 0.014 0.003 2 0 no 0.285 0 0
1 40 GLU QB 6 no 60.0 8.3 1.213 14.686 13.474 5 0 yes 4.281 29 38
1 41 VAL QG 11 no 100.0 100.0 0.323 0.323 0.000 4 0 no 0.000 0 0
1 42 CYS QB 10 yes 100.0 99.9 0.259 0.259 0.000 4 0 no 0.040 0 0
1 43 SER QB 9 yes 100.0 100.0 0.374 0.374 0.000 4 0 no 0.000 0 0
1 44 CYS QB 3 no 100.0 71.1 1.879 2.644 0.765 6 0 yes 0.916 0 20
1 45 GLN QB 2 no 100.0 99.9 1.035 1.036 0.001 8 4 no 0.064 0 0
1 45 GLN QE 1 no 100.0 98.5 0.242 0.246 0.004 10 8 no 0.112 0 0
1 45 GLN QG 5 no 100.0 99.1 0.092 0.093 0.001 6 4 no 0.335 0 0
1 46 GLN QB 8 no 85.0 79.7 0.451 0.566 0.115 5 3 no 0.389 0 0
1 46 GLN QE 7 no 100.0 47.4 0.068 0.144 0.076 5 3 yes 1.067 1 2
1 47 PRO QD 58 yes 100.0 100.0 1.351 1.351 0.000 1 0 no 0.007 0 0
1 47 PRO QG 57 no 100.0 99.2 0.844 0.850 0.007 1 0 no 0.131 0 0
1 49 SER QB 33 no 90.0 61.5 0.001 0.001 0.001 3 0 no 0.098 0 0
1 50 HIS QB 44 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 54 GLU QB 32 yes 100.0 100.0 1.304 1.304 0.000 3 0 no 0.004 0 0
1 54 GLU QG 43 no 40.0 23.7 0.003 0.011 0.008 2 0 no 0.347 0 0
1 55 LYS QG 42 no 100.0 99.7 0.055 0.055 0.000 2 0 no 0.576 0 3
1 57 ILE QG 56 no 95.0 82.4 0.003 0.004 0.001 1 0 no 0.233 0 0
1 58 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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