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 |
|
|
632717 |
6ews   |
34193 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ews
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 20
_Stereo_assign_list.Total_e_low_states 0.481
_Stereo_assign_list.Total_e_high_states 254.674
_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 35 no 100.0 99.5 1.001 1.007 0.005 14 7 no 0.068 0 0
1 2 LYS QD 62 no 95.0 0.0 0.000 0.009 0.009 8 4 no 0.085 0 0
1 2 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.064 0 0
1 2 LYS QG 48 no 100.0 99.4 0.869 0.874 0.005 12 5 no 0.082 0 0
1 3 ASN QB 31 no 100.0 99.8 2.830 2.837 0.007 15 3 no 0.089 0 0
1 3 ASN QD 36 no 100.0 99.8 1.690 1.693 0.003 14 8 no 0.069 0 0
1 6 GLN QB 14 no 100.0 99.9 8.771 8.779 0.008 22 9 no 0.071 0 0
1 6 GLN QE 17 no 100.0 99.7 4.056 4.068 0.012 21 12 no 0.085 0 0
1 6 GLN QG 47 no 100.0 99.0 0.760 0.767 0.008 12 5 no 0.077 0 0
1 7 ILE QG 11 no 100.0 99.9 6.742 6.751 0.008 22 5 no 0.069 0 0
1 8 VAL QG 52 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.076 0 0
1 9 ASP QB 43 no 100.0 99.9 4.568 4.572 0.004 12 2 no 0.077 0 0
1 10 GLU QB 32 no 100.0 99.9 5.016 5.023 0.007 14 3 no 0.094 0 0
1 10 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 28 no 100.0 100.0 0.926 0.926 0.000 15 2 no 0.000 0 0
1 12 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.057 0 0
1 13 ASN QD 61 no 100.0 99.9 3.222 3.227 0.005 8 0 no 0.069 0 0
1 14 GLN QB 34 no 100.0 99.9 3.609 3.612 0.003 14 4 no 0.076 0 0
1 14 GLN QE 40 no 100.0 99.6 1.899 1.907 0.008 13 8 no 0.094 0 0
1 14 GLN QG 18 no 100.0 99.4 2.528 2.543 0.016 20 5 no 0.102 0 0
1 16 ILE QG 25 no 100.0 99.6 2.530 2.541 0.011 17 3 no 0.109 0 0
1 18 LEU QB 16 no 100.0 99.7 6.017 6.034 0.017 21 8 no 0.292 0 0
1 18 LEU QD 4 no 100.0 99.8 8.667 8.686 0.019 28 7 no 0.103 0 0
1 20 VAL QG 1 no 100.0 100.0 28.898 28.911 0.013 47 15 no 0.164 0 0
1 22 ASP QB 23 no 100.0 99.0 1.173 1.185 0.012 18 3 no 0.087 0 0
1 23 ASN QB 57 no 100.0 99.3 0.613 0.618 0.005 10 4 no 0.164 0 0
1 23 ASN QD 66 no 100.0 99.8 1.349 1.351 0.002 5 2 no 0.070 0 0
1 24 ARG QD 63 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.069 0 0
1 25 LEU QB 24 no 100.0 99.2 0.851 0.858 0.007 18 7 no 0.100 0 0
1 25 LEU QD 9 no 100.0 99.9 5.882 5.889 0.007 23 13 no 0.088 0 0
1 26 GLN QB 46 no 100.0 100.0 0.942 0.942 0.000 12 4 no 0.000 0 0
1 26 GLN QE 3 no 100.0 99.6 3.088 3.099 0.011 35 13 no 0.092 0 0
1 26 GLN QG 59 no 100.0 98.4 0.627 0.637 0.010 9 2 no 0.085 0 0
1 27 TYR QB 22 no 100.0 99.7 4.101 4.113 0.012 18 3 no 0.105 0 0
1 28 GLU QB 49 no 100.0 100.0 2.848 2.848 0.000 11 0 no 0.057 0 0
1 30 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 31 ARG QB 51 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.078 0 0
1 31 ARG QD 42 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.109 0 0
1 34 ILE QG 7 no 100.0 99.9 14.419 14.432 0.013 24 8 no 0.072 0 0
1 35 PRO QB 33 no 100.0 99.8 6.709 6.721 0.013 14 4 no 0.078 0 0
1 35 PRO QD 13 no 100.0 99.8 4.596 4.606 0.010 22 7 no 0.097 0 0
1 35 PRO QG 38 no 100.0 99.9 7.819 7.825 0.006 13 4 no 0.081 0 0
1 36 GLU QB 37 no 100.0 99.7 4.497 4.508 0.011 13 4 no 0.088 0 0
1 38 LEU QB 21 no 100.0 99.9 3.785 3.791 0.006 19 9 no 0.097 0 0
1 38 LEU QD 2 no 100.0 100.0 40.303 40.323 0.020 38 16 no 0.116 0 0
1 39 LEU QB 30 no 100.0 100.0 9.194 9.195 0.001 15 3 no 0.051 0 0
1 39 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 44 no 100.0 99.9 2.081 2.082 0.002 12 3 no 0.068 0 0
1 41 GLU QB 27 no 100.0 99.8 8.625 8.642 0.017 15 2 no 0.100 0 0
1 42 TRP QB 20 no 100.0 99.8 3.638 3.643 0.006 19 6 no 0.085 0 0
1 43 LYS QG 53 no 100.0 99.6 1.698 1.704 0.006 10 1 no 0.076 0 0
1 44 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 TYR QB 15 no 100.0 99.3 1.536 1.547 0.010 21 6 no 0.152 0 0
1 46 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 46 ARG QD 12 no 100.0 99.3 1.521 1.532 0.010 22 6 no 0.100 0 0
1 47 GLN QE 60 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.087 0 0
1 48 ASP QB 29 no 100.0 99.9 3.746 3.750 0.004 15 3 no 0.088 0 0
1 49 LEU QB 5 no 100.0 99.9 4.114 4.120 0.005 26 9 no 0.089 0 0
1 49 LEU QD 58 no 100.0 0.0 0.000 0.006 0.006 10 8 no 0.152 0 0
1 50 ILE QG 50 no 100.0 99.7 1.427 1.432 0.005 11 3 no 0.076 0 0
1 51 ASP QB 41 no 100.0 98.7 0.396 0.401 0.005 12 0 no 0.068 0 0
1 52 PHE QB 64 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0
1 53 LEU QB 8 no 100.0 99.8 2.155 2.160 0.005 23 8 no 0.076 0 0
1 53 LEU QD 6 no 100.0 0.0 0.000 0.014 0.014 24 6 no 0.119 0 0
1 54 GLN QB 45 no 100.0 99.7 2.541 2.550 0.008 12 4 no 0.144 0 0
1 54 GLN QE 39 no 100.0 99.4 1.665 1.675 0.010 13 5 no 0.081 0 0
1 54 GLN QG 19 no 100.0 98.6 0.929 0.942 0.013 19 6 no 0.120 0 0
1 56 LEU QB 26 no 100.0 99.9 5.355 5.361 0.006 17 7 no 0.071 0 0
1 56 LEU QD 10 no 100.0 99.7 3.880 3.890 0.010 22 4 no 0.096 0 0
1 57 ASP QB 54 no 100.0 99.4 1.488 1.497 0.009 10 2 no 0.091 0 0
1 59 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 60 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
stop_
save_
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