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 |
|
|
567831 |
2mbk   |
19403 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.676
_Stereo_assign_list.Total_e_high_states 51.235
_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 5 ILE QG 61 no 100.0 100.0 0.526 0.526 0.000 1 0 no 0.000 0 0
1 7 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0
1 12 CYS QB 4 no 100.0 96.5 0.860 0.891 0.031 21 10 no 0.283 0 0
1 13 GLU QB 55 no 100.0 97.4 0.002 0.002 0.000 3 1 no 0.097 0 0
1 14 ASN QB 14 no 100.0 98.9 0.646 0.654 0.007 12 2 no 0.127 0 0
1 15 GLU QB 45 no 100.0 100.0 0.005 0.005 0.000 5 0 no 0.229 0 0
1 15 GLU QG 48 no 20.0 98.8 0.095 0.096 0.001 4 0 no 0.109 0 0
1 16 GLY QA 54 no 100.0 100.0 0.017 0.017 0.000 3 1 no 0.202 0 0
1 17 GLU QG 46 no 100.0 93.7 0.285 0.304 0.019 5 1 no 0.292 0 0
1 18 VAL QG 17 no 100.0 100.0 0.317 0.317 0.000 9 1 no 0.000 0 0
1 19 LEU QD 1 no 100.0 99.5 3.214 3.229 0.015 38 12 no 0.121 0 0
1 21 ILE QG 57 no 50.0 99.2 0.019 0.019 0.000 2 0 no 0.026 0 0
1 22 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 22 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.038 0 0
1 26 ASP QB 9 no 100.0 71.4 0.000 0.000 0.000 14 0 no 0.045 0 0
1 27 ASN QB 6 no 100.0 97.5 0.056 0.058 0.001 17 3 no 0.062 0 0
1 28 PRO QB 24 no 80.0 92.8 0.171 0.185 0.013 8 2 no 0.146 0 0
1 28 PRO QD 16 no 90.0 50.0 0.002 0.004 0.002 10 0 no 0.076 0 0
1 28 PRO QG 39 no 100.0 95.4 0.143 0.149 0.007 6 1 no 0.127 0 0
1 29 CYS QB 13 no 100.0 100.0 4.679 4.681 0.001 13 5 no 0.089 0 0
1 30 ILE QG 25 no 100.0 99.7 2.036 2.043 0.007 8 3 no 0.128 0 0
1 31 SER QB 44 no 20.0 37.2 0.001 0.004 0.002 5 0 no 0.067 0 0
1 32 CYS QB 3 no 100.0 1.0 0.000 0.007 0.007 22 0 no 0.205 0 0
1 33 VAL QG 38 no 100.0 100.0 0.963 0.963 0.000 6 1 no 0.000 0 0
1 34 CYS QB 2 no 90.0 92.3 0.728 0.789 0.061 33 11 no 0.439 0 0
1 35 LEU QB 8 no 100.0 99.9 1.227 1.228 0.002 15 5 no 0.096 0 0
1 36 ASN QB 19 no 100.0 99.7 3.394 3.405 0.011 9 3 no 0.132 0 0
1 37 GLN QB 12 no 90.0 93.9 1.614 1.719 0.105 13 0 no 0.349 0 0
1 37 GLN QG 43 no 100.0 0.0 0.000 0.009 0.009 5 0 no 0.299 0 0
1 38 LYS QB 22 no 100.0 99.8 2.813 2.818 0.004 8 1 no 0.132 0 0
1 40 GLU QB 10 no 100.0 99.6 2.840 2.851 0.011 14 3 no 0.126 0 0
1 41 CYS QB 11 no 100.0 100.0 0.052 0.052 0.000 13 0 no 0.310 0 0
1 42 LYS QB 42 no 30.0 58.6 0.001 0.002 0.001 5 0 no 0.049 0 0
1 42 LYS QG 41 no 100.0 100.0 1.878 1.878 0.000 5 0 no 0.027 0 0
1 43 GLN QB 21 no 100.0 99.9 1.529 1.530 0.001 8 0 no 0.066 0 0
1 43 GLN QG 18 no 100.0 100.0 1.430 1.430 0.000 9 2 no 0.046 0 0
1 44 GLU QB 23 no 10.0 32.9 0.001 0.002 0.001 8 2 no 0.080 0 0
1 44 GLU QG 32 no 100.0 81.8 0.052 0.064 0.012 7 1 no 0.141 0 0
1 45 LYS QB 30 no 90.0 37.4 0.013 0.034 0.021 7 0 no 0.169 0 0
1 46 CYS QB 20 no 40.0 96.2 0.254 0.264 0.010 8 0 no 0.123 0 0
1 48 PRO QB 52 no 10.0 50.0 0.000 0.001 0.000 3 0 no 0.069 0 0
1 48 PRO QD 29 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.097 0 0
1 48 PRO QG 60 no 20.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 49 LEU QB 27 no 100.0 99.1 2.944 2.972 0.028 8 4 no 0.267 0 0
1 51 GLU QB 40 no 100.0 97.6 0.869 0.890 0.021 5 0 no 0.190 0 0
1 52 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 CYS QB 5 no 100.0 95.5 1.061 1.112 0.051 20 4 no 0.357 0 0
1 55 LEU QB 34 no 90.0 99.4 2.240 2.253 0.013 7 2 no 0.159 0 0
1 55 LEU QD 59 no 60.0 100.0 0.996 0.996 0.000 1 0 no 0.055 0 0
1 56 VAL QG 50 no 90.0 100.0 1.447 1.447 0.000 4 1 no 0.000 0 0
1 58 LYS QB 33 no 100.0 99.8 3.685 3.692 0.007 7 2 no 0.144 0 0
1 61 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 CYS QB 15 no 100.0 99.7 0.981 0.984 0.003 12 3 no 0.103 0 0
1 64 CYS QB 28 no 100.0 0.0 0.000 0.008 0.008 7 0 no 0.218 0 0
1 65 GLU QG 26 no 20.0 23.4 0.004 0.016 0.012 8 4 no 0.159 0 0
1 66 LYS QB 37 no 100.0 99.5 1.466 1.473 0.007 6 1 no 0.222 0 0
1 67 CYS QB 7 no 100.0 92.5 0.821 0.888 0.067 15 2 no 0.261 0 0
1 68 LYS QB 35 no 100.0 96.0 2.046 2.131 0.084 6 0 no 0.390 0 0
1 69 GLY QA 47 no 50.0 96.9 0.128 0.132 0.004 4 0 no 0.188 0 0
stop_
save_
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