NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653936 |
6lvt   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lvt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.734
_Stereo_assign_list.Total_e_high_states 65.874
_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 3 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 ARG QH1 68 no 100.0 72.9 2.783 3.819 1.037 1 0 yes 2.298 6 7
1 4 ARG QH2 67 no 100.0 100.0 1.547 1.547 0.001 1 0 no 0.067 0 0
1 5 GLU QB 33 no 100.0 99.3 1.705 1.718 0.013 4 0 no 0.115 0 0
1 5 GLU QG 23 no 100.0 87.5 0.420 0.480 0.060 5 0 no 0.322 0 0
1 6 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 GLU QG 47 no 95.0 100.0 1.067 1.067 0.000 3 0 no 0.076 0 0
1 7 ILE QG 32 no 100.0 98.7 3.361 3.407 0.045 4 0 no 0.311 0 0
1 10 LYS QB 9 no 100.0 98.8 1.510 1.529 0.019 8 2 no 0.153 0 0
1 11 VAL QG 15 no 100.0 100.0 2.035 2.035 0.000 6 1 no 0.000 0 0
1 12 LYS QB 31 no 100.0 97.7 1.044 1.068 0.024 4 0 no 0.173 0 0
1 14 ILE QG 57 no 100.0 99.7 3.384 3.395 0.011 2 0 no 0.173 0 0
1 15 ILE QG 35 no 100.0 100.0 0.005 0.005 0.000 4 1 no 0.206 0 0
1 17 GLU QB 22 no 40.0 98.5 1.059 1.075 0.016 5 0 no 0.192 0 0
1 17 GLU QG 66 no 95.0 6.9 0.001 0.011 0.010 1 0 no 0.149 0 0
1 18 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 56 no 70.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 21 VAL QG 29 no 100.0 99.9 2.854 2.857 0.003 4 0 no 0.251 0 0
1 25 GLN QB 55 no 85.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 25 GLN QE 51 no 100.0 99.2 4.488 4.526 0.038 3 2 no 0.230 0 0
1 25 GLN QG 46 no 100.0 99.2 1.319 1.330 0.010 3 0 no 0.152 0 0
1 26 VAL QG 4 no 100.0 100.0 4.456 4.456 0.000 10 0 no 0.000 0 0
1 29 GLU QB 45 no 20.0 100.0 0.196 0.196 0.000 3 0 no 0.000 0 0
1 29 GLU QG 65 no 20.0 89.3 0.051 0.057 0.006 1 0 no 0.109 0 0
1 31 LYS QB 5 no 100.0 98.9 1.260 1.274 0.014 9 1 no 0.167 0 0
1 31 LYS QG 44 no 85.0 99.5 1.272 1.278 0.006 3 0 no 0.196 0 0
1 32 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QD 12 no 85.0 100.0 0.038 0.038 0.000 7 0 no 0.000 0 0
1 33 ILE QG 21 no 100.0 99.8 3.131 3.136 0.005 5 0 no 0.123 0 0
1 34 ASP QB 25 no 100.0 99.8 1.865 1.868 0.003 5 1 no 0.124 0 0
1 35 ASP QB 20 no 100.0 98.1 1.191 1.214 0.023 5 0 no 0.230 0 0
1 36 LEU QB 6 no 100.0 98.4 1.993 2.025 0.033 9 2 no 0.230 0 0
1 37 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASP QB 53 no 65.0 76.7 0.004 0.005 0.001 2 0 no 0.138 0 0
1 40 SER QB 43 no 100.0 99.7 1.378 1.383 0.004 3 0 no 0.112 0 0
1 41 LEU QD 63 no 100.0 100.0 0.155 0.155 0.000 1 0 no 0.000 0 0
1 42 ASP QB 13 no 100.0 99.3 0.092 0.093 0.001 7 1 no 0.098 0 0
1 43 LEU QB 28 no 25.0 98.8 0.437 0.442 0.005 4 0 no 0.096 0 0
1 43 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 VAL QG 14 no 100.0 100.0 0.481 0.481 0.000 7 2 no 0.000 0 0
1 45 ASP QB 42 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.070 0 0
1 46 LEU QB 24 no 100.0 99.2 0.628 0.633 0.005 5 1 no 0.206 0 0
1 47 VAL QG 3 no 100.0 99.9 1.084 1.085 0.001 11 5 no 0.094 0 0
1 48 MET QB 10 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 48 MET QG 41 no 70.0 98.4 0.342 0.347 0.005 3 0 no 0.163 0 0
1 49 ASP QB 7 no 100.0 98.4 1.562 1.588 0.026 8 0 no 0.194 0 0
1 50 PHE QB 19 no 100.0 100.0 0.403 0.404 0.000 5 0 no 0.040 0 0
1 51 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 GLU QG 34 no 5.0 100.0 0.016 0.016 0.000 4 1 no 0.011 0 0
1 53 GLU QB 50 no 95.0 98.2 0.161 0.164 0.003 3 1 no 0.106 0 0
1 53 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 1 no 100.0 92.8 0.293 0.315 0.023 14 4 no 0.181 0 0
1 56 VAL QG 2 no 100.0 99.6 1.249 1.253 0.005 11 4 no 0.209 0 0
1 58 VAL QG 8 no 100.0 100.0 2.742 2.742 0.000 8 1 no 0.000 0 0
1 59 ASP QB 39 no 60.0 89.1 0.685 0.769 0.084 3 0 no 0.487 0 0
1 65 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ILE QG 61 no 45.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 69 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 70 GLY QA 38 no 100.0 100.0 0.823 0.823 0.000 3 0 no 0.000 0 0
1 72 ILE QG 37 no 90.0 96.9 0.594 0.613 0.019 3 0 no 0.385 0 0
1 73 VAL QG 17 no 100.0 100.0 0.870 0.870 0.000 5 0 no 0.000 0 0
1 74 SER QB 36 no 45.0 98.7 0.270 0.273 0.004 3 0 no 0.131 0 0
1 76 ILE QG 11 no 95.0 31.8 0.051 0.159 0.109 7 0 no 0.248 0 0
1 77 GLU QB 27 no 100.0 98.0 1.967 2.007 0.040 4 0 no 0.264 0 0
1 77 GLU QG 26 no 100.0 99.1 1.290 1.303 0.012 4 0 no 0.277 0 0
1 79 LYS QB 16 no 100.0 99.6 2.497 2.508 0.011 5 0 no 0.326 0 0
1 80 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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