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 |
|
|
372872 |
1djd   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1djd
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 5
_Stereo_assign_list.Deassign_percentage 11.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 6.115
_Stereo_assign_list.Total_e_high_states 87.294
_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 1 DC Q2' 2 no 100.0 99.4 5.133 5.164 0.031 14 2 no 0.136 0 0
1 1 DC Q5' 21 no 100.0 97.2 0.488 0.502 0.014 6 2 no 0.102 0 0
1 2 DG Q2' 28 no 100.0 100.0 1.900 1.900 0.000 4 0 no 0.012 0 0
1 2 DG Q5' 25 no 100.0 99.9 1.660 1.662 0.002 5 0 no 0.048 0 0
1 3 DG Q2' 24 no 100.0 98.9 2.616 2.646 0.030 5 0 no 0.172 0 0
1 3 DG Q5' 27 no 100.0 99.6 1.928 1.935 0.008 4 0 no 0.087 0 0
1 4 DA Q2' 19 no 100.0 99.9 3.711 3.716 0.005 6 0 no 0.050 0 0
1 4 DA Q5' 37 no 100.0 99.1 0.423 0.427 0.004 2 0 no 0.061 0 0
1 5 DC Q2' 18 no 100.0 99.9 3.704 3.707 0.002 6 0 no 0.036 0 0
1 5 DC Q5' 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 DA Q2' 12 no 100.0 99.0 3.060 3.091 0.031 8 0 no 0.148 0 0
1 6 DA Q5' 41 no 100.0 100.0 0.473 0.473 0.000 1 0 no 0.000 0 0
1 7 DA Q2' 17 no 100.0 99.6 3.997 4.015 0.017 6 0 no 0.116 0 0
1 7 DA Q5' 35 no 100.0 98.3 0.591 0.602 0.010 2 0 no 0.102 0 0
1 8 DG Q2' 16 no 100.0 99.9 3.948 3.952 0.004 6 0 no 0.052 0 0
1 8 DG Q5' 34 no 100.0 94.1 0.227 0.241 0.014 2 0 no 0.119 0 0
1 9 DA Q2' 26 no 100.0 99.8 1.870 1.874 0.004 5 1 no 0.056 0 0
1 9 DA Q5' 32 no 100.0 99.2 0.417 0.420 0.003 3 1 no 0.056 0 0
1 10 DA Q2' 8 no 100.0 95.9 1.282 1.337 0.055 10 1 no 0.175 0 0
1 10 DA Q5' 39 no 100.0 99.7 0.192 0.192 0.001 2 1 no 0.025 0 0
1 11 DG Q2' 14 no 100.0 99.4 2.829 2.846 0.017 7 0 no 0.128 0 0
1 11 DG Q5' 31 no 100.0 100.0 1.012 1.012 0.000 3 0 no 0.000 0 0
2 1 DC Q2' 11 no 100.0 69.3 2.170 3.130 0.960 8 0 yes 0.853 0 1
2 1 DC Q5' 10 no 100.0 99.1 1.137 1.147 0.010 9 0 no 0.084 0 0
2 2 DT Q2' 9 no 100.0 71.6 2.585 3.610 1.025 9 0 yes 1.006 1 1
2 2 DT Q5' 23 no 100.0 9.7 0.184 1.890 1.706 5 0 yes 1.288 1 1
2 3 DT Q2' 13 no 100.0 98.8 1.099 1.112 0.013 7 0 no 0.102 0 0
2 3 DT Q5' 30 no 100.0 99.6 0.776 0.780 0.003 3 0 no 0.043 0 0
2 4 DC Q2' 7 no 100.0 92.9 3.014 3.243 0.229 10 1 no 0.454 0 0
2 4 DC Q5' 38 no 100.0 100.0 0.025 0.025 0.000 2 1 no 0.000 0 0
2 5 DT Q2' 4 no 100.0 78.9 3.436 4.353 0.917 11 0 yes 0.812 0 1
2 6 DT Q2' 15 no 100.0 99.6 1.637 1.643 0.006 6 0 no 0.067 0 0
2 6 DT Q5' 40 no 100.0 100.0 0.529 0.529 0.000 1 0 no 0.000 0 0
2 7 DG Q2' 1 no 100.0 88.2 4.825 5.473 0.649 14 2 yes 0.642 0 1
2 7 DG Q5' 20 no 100.0 95.9 0.390 0.406 0.017 6 2 no 0.428 0 0
2 8 DT Q2' 3 no 100.0 97.1 7.090 7.299 0.208 12 0 no 0.441 0 0
2 9 DC Q2' 5 no 100.0 99.2 4.584 4.618 0.035 11 1 no 0.124 0 0
2 9 DC Q5' 42 no 100.0 96.3 0.405 0.420 0.015 1 1 no 0.124 0 0
2 10 DC Q2' 6 no 100.0 99.7 3.091 3.101 0.010 10 0 no 0.072 0 0
2 10 DC Q5' 33 no 100.0 97.8 0.307 0.314 0.007 2 0 no 0.084 0 0
2 11 DG Q2' 22 no 100.0 97.9 1.736 1.773 0.037 5 0 no 0.193 0 0
2 11 DG Q5' 29 no 100.0 98.1 0.698 0.711 0.014 3 0 no 0.117 0 0
stop_
save_
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