NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
469067 |
1ab7   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ab7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 30
_Stereo_assign_list.Total_e_low_states 0.316
_Stereo_assign_list.Total_e_high_states 74.715
_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 17 no 100.0 99.9 0.356 0.356 0.000 16 3 no 0.046 0 0
1 4 VAL QG 14 no 100.0 100.0 3.218 3.218 0.000 20 4 no 0.070 0 0
1 6 ASN QB 24 no 100.0 99.6 0.949 0.953 0.003 13 0 no 0.092 0 0
1 8 GLU QG 41 no 53.3 99.8 0.280 0.280 0.000 1 0 no 0.091 0 0
1 9 GLN QB 38 no 100.0 100.0 0.098 0.098 0.000 2 0 no 0.022 0 0
1 11 ARG QB 30 no 100.0 100.0 0.063 0.063 0.000 10 0 no 0.000 0 0
1 15 ASP QB 20 no 100.0 98.6 0.852 0.865 0.012 14 0 no 0.104 0 0
1 16 LEU QB 40 no 30.0 99.7 0.049 0.050 0.000 1 0 no 0.065 0 0
1 16 LEU QD 11 no 100.0 99.3 0.551 0.555 0.004 21 0 no 0.131 0 0
1 17 HIS QB 25 no 100.0 99.9 1.217 1.218 0.001 13 1 no 0.150 0 0
1 18 GLN QG 42 no 40.0 98.7 0.092 0.093 0.001 1 1 no 0.150 0 0
1 20 LEU QB 19 no 100.0 99.9 4.701 4.707 0.006 15 4 no 0.145 0 0
1 20 LEU QD 6 no 100.0 99.5 3.776 3.796 0.019 25 6 no 0.233 0 0
1 24 LEU QB 31 no 100.0 100.0 0.093 0.093 0.000 10 4 no 0.000 0 0
1 24 LEU QD 16 no 100.0 100.0 0.721 0.721 0.000 16 3 no 0.040 0 0
1 26 LEU QB 18 no 100.0 99.4 1.874 1.886 0.012 16 4 no 0.146 0 0
1 26 LEU QD 2 no 100.0 100.0 5.155 5.155 0.000 30 8 no 0.086 0 0
1 29 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ASN QB 37 no 100.0 0.0 0.000 0.011 0.011 5 0 no 0.289 0 0
1 34 LEU QD 27 no 90.0 99.8 1.384 1.386 0.002 11 0 no 0.112 0 0
1 35 ASP QB 34 no 100.0 95.3 1.035 1.086 0.051 8 0 no 0.252 0 0
1 37 LEU QD 21 no 100.0 99.8 4.011 4.021 0.010 14 2 no 0.167 0 0
1 39 ASP QB 32 no 100.0 99.8 0.798 0.799 0.001 9 0 no 0.067 0 0
1 41 LEU QD 3 no 100.0 100.0 9.227 9.230 0.003 29 3 no 0.136 0 0
1 45 VAL QG 9 no 100.0 99.8 1.861 1.864 0.004 22 1 no 0.148 0 0
1 47 TYR QB 23 no 100.0 99.9 0.682 0.683 0.001 13 0 no 0.070 0 0
1 49 LEU QB 10 no 100.0 99.4 0.035 0.035 0.000 22 3 no 0.047 0 0
1 49 LEU QD 8 no 100.0 96.9 0.621 0.641 0.020 23 7 no 0.177 0 0
1 50 VAL QG 13 no 100.0 100.0 4.029 4.030 0.001 20 4 no 0.144 0 0
1 51 LEU QB 26 no 100.0 99.5 3.406 3.423 0.016 12 4 no 0.183 0 0
1 51 LEU QD 1 no 100.0 99.6 2.265 2.274 0.009 45 12 no 0.149 0 0
1 52 GLU QB 28 no 100.0 100.0 2.615 2.615 0.001 11 5 no 0.064 0 0
1 62 LEU QD 22 no 100.0 99.8 1.152 1.154 0.002 13 0 no 0.078 0 0
1 70 VAL QG 7 no 100.0 99.6 3.588 3.604 0.015 24 4 no 0.167 0 0
1 71 LEU QD 5 no 100.0 99.8 6.100 6.110 0.010 26 4 no 0.149 0 0
1 73 VAL QG 4 no 100.0 98.6 2.090 2.121 0.031 26 2 no 0.184 0 0
1 74 PHE QB 12 no 100.0 99.3 3.310 3.333 0.022 20 3 no 0.184 0 0
1 75 ARG QB 36 no 83.3 10.9 0.000 0.001 0.001 7 0 no 0.084 0 0
1 78 LYS QB 29 no 13.3 6.9 0.003 0.046 0.043 10 0 no 0.259 0 0
1 80 GLU QB 33 no 100.0 99.9 0.858 0.859 0.001 8 0 no 0.083 0 0
1 80 GLU QG 39 no 96.7 100.0 0.155 0.155 0.000 1 0 no 0.000 0 0
1 88 LEU QD 15 no 96.7 100.0 1.126 1.126 0.000 17 2 no 0.089 0 0
stop_
save_
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