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 |
|
|
442311 |
2kcn   |
16087 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 21.6
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 35.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.086
_Stereo_assign_list.Total_e_high_states 99.042
_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 2 LYS QB 38 no 95.0 100.0 0.207 0.207 0.000 4 0 no 0.020 0 0
1 2 LYS QG 43 no 40.0 56.3 0.570 1.014 0.443 4 2 yes 1.106 1 4
1 3 TYR QB 6 yes 100.0 99.1 1.218 1.229 0.011 18 5 no 0.172 0 0
1 6 LYS QB 7 no 95.0 78.3 3.946 5.040 1.093 18 8 yes 1.622 9 13
1 6 LYS QE 49 no 60.0 62.1 0.234 0.377 0.143 2 2 no 0.426 0 0
1 6 LYS QG 25 no 55.0 98.8 0.180 0.182 0.002 8 2 yes 1.063 1 4
1 7 CYS QB 32 yes 75.0 21.5 0.173 0.805 0.632 5 1 yes 1.025 1 9
1 9 LYS QE 51 no 35.0 66.9 0.264 0.395 0.131 1 0 yes 1.084 1 4
1 10 SER QB 30 no 80.0 44.7 0.001 0.002 0.001 6 0 no 0.144 0 0
1 11 LYS QE 50 no 45.0 19.4 0.041 0.213 0.172 1 0 yes 1.299 2 3
1 12 ASN QB 26 yes 100.0 100.0 0.772 0.772 0.000 8 4 no 0.009 0 0
1 12 ASN QD 4 no 100.0 57.7 1.721 2.982 1.261 19 7 yes 1.579 2 2
1 13 GLU QB 15 no 100.0 92.1 7.321 7.948 0.627 12 1 no 0.110 0 0
1 13 GLU QG 9 no 45.0 74.9 0.090 0.120 0.030 15 0 no 0.890 0 3
1 14 CYS QB 12 yes 85.0 87.0 0.401 0.462 0.060 14 5 no 0.359 0 0
1 15 LYS QB 23 yes 95.0 86.3 0.740 0.857 0.117 9 0 yes 1.201 1 3
1 16 TYR QB 11 no 100.0 100.0 0.856 0.856 0.000 14 5 no 0.025 0 0
1 17 LYS QG 45 no 80.0 63.7 0.013 0.021 0.007 3 0 no 0.386 0 0
1 18 ASN QB 14 no 100.0 100.0 0.815 0.815 0.000 13 2 no 0.011 0 0
1 18 ASN QD 13 no 100.0 100.0 0.233 0.233 0.000 14 6 no 0.249 0 0
1 19 ASP QB 28 yes 100.0 93.3 0.980 1.051 0.071 7 2 no 0.741 0 2
1 21 GLY QA 37 no 100.0 100.0 0.039 0.039 0.000 4 0 no 0.290 0 0
1 22 LYS QB 21 yes 95.0 85.6 2.098 2.451 0.353 10 6 no 0.450 0 0
1 22 LYS QG 42 no 55.0 25.6 0.017 0.064 0.048 4 2 no 0.741 0 2
1 23 ASP QB 44 no 60.0 40.6 0.006 0.015 0.009 3 0 no 0.521 0 1
1 28 CYS QB 17 yes 100.0 86.5 1.625 1.877 0.253 12 7 no 0.933 0 7
1 29 PRO QG 41 no 10.0 54.7 0.073 0.133 0.060 4 2 yes 1.293 1 2
1 31 PHE QB 36 no 60.0 59.3 0.055 0.092 0.038 4 0 no 0.319 0 0
1 32 ASP QB 48 no 55.0 44.5 0.011 0.024 0.013 2 1 no 0.509 0 1
1 33 ASN QB 34 no 90.0 97.1 0.536 0.552 0.016 5 3 no 0.509 0 1
1 33 ASN QD 47 no 40.0 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 35 LYS QG 40 no 45.0 37.4 0.157 0.420 0.263 4 1 yes 1.272 1 5
1 36 CYS QB 16 no 75.0 69.6 1.034 1.485 0.451 12 2 yes 1.628 7 12
1 39 ASP QB 20 no 60.0 27.5 0.227 0.823 0.596 10 3 yes 1.676 5 20
1 40 ASN QB 27 no 70.0 98.3 0.713 0.725 0.012 8 6 no 0.230 0 0
1 40 ASN QD 29 no 65.0 39.8 0.402 1.010 0.608 7 6 no 0.299 0 0
1 41 ASN QB 8 no 90.0 89.4 3.559 3.980 0.421 16 6 yes 1.443 4 7
1 41 ASN QD 5 no 95.0 93.7 0.686 0.732 0.046 19 8 no 0.405 0 0
1 42 LYS QG 35 no 60.0 88.2 0.041 0.046 0.005 4 0 no 0.104 0 0
1 43 CYS QB 24 no 40.0 9.9 0.132 1.328 1.197 9 4 yes 1.034 2 16
1 45 VAL QG 1 no 100.0 99.9 28.356 28.389 0.033 43 14 no 0.126 0 0
1 46 ASP QB 3 no 65.0 28.4 0.472 1.662 1.190 19 3 yes 1.720 9 32
1 48 TYR QB 31 no 100.0 100.0 0.208 0.208 0.000 5 0 no 0.024 0 0
1 49 ASN QB 18 no 70.0 20.0 0.017 0.087 0.070 11 3 no 0.485 0 0
1 49 ASN QD 33 no 55.0 99.2 0.770 0.776 0.006 5 3 no 0.280 0 0
1 50 ASN QB 46 yes 100.0 62.6 0.640 1.022 0.382 3 2 no 0.000 0 0
1 50 ASN QD 39 no 100.0 100.0 0.964 0.965 0.000 4 1 no 0.046 0 0
1 52 VAL QG 2 no 90.0 93.1 17.506 18.813 1.307 32 12 yes 1.959 4 10
1 53 ASP QB 22 yes 85.0 87.9 1.753 1.995 0.242 9 0 yes 1.439 2 3
1 54 CYS QB 19 no 60.0 1.8 0.007 0.387 0.380 10 2 no 0.933 0 8
1 55 ASP QB 10 yes 85.0 91.6 3.074 3.358 0.284 14 5 yes 1.629 2 4
stop_
save_
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