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 |
|
|
639659 |
6jce   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6jce
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.251
_Stereo_assign_list.Total_e_high_states 60.381
_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 DG Q2' 7 no 100.0 100.0 1.293 1.293 0.000 14 4 no 0.000 0 0
1 1 DG Q2 62 no 100.0 100.0 1.988 1.988 0.000 1 0 no 0.005 0 0
1 1 DG Q5' 6 no 0.0 0.0 0.000 0.012 0.012 14 4 no 0.128 0 0
1 2 DG Q2' 16 no 100.0 99.8 0.398 0.399 0.001 12 0 no 0.072 0 0
1 2 DG Q2 61 no 100.0 100.0 2.129 2.129 0.000 1 0 no 0.032 0 0
1 2 DG Q5' 46 no 100.0 99.9 1.480 1.482 0.001 4 0 no 0.098 0 0
1 3 DT Q2' 24 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.142 0 0
1 4 DT Q2' 27 no 100.0 99.4 0.460 0.463 0.003 9 0 no 0.151 0 0
1 5 DG Q2' 15 no 100.0 100.0 1.037 1.037 0.000 12 0 no 0.000 0 0
1 5 DG Q2 60 no 100.0 100.0 2.102 2.102 0.000 1 0 no 0.008 0 0
1 6 DG Q2' 14 no 100.0 100.0 0.379 0.379 0.000 12 0 no 0.025 0 0
1 6 DG Q2 59 no 100.0 100.0 1.342 1.342 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 45 no 100.0 99.9 1.482 1.483 0.001 4 0 no 0.080 0 0
1 7 DT Q2' 20 no 100.0 99.6 0.538 0.540 0.002 11 2 no 0.106 0 0
1 7 DT Q5' 25 no 100.0 14.3 0.002 0.015 0.013 10 2 no 0.143 0 0
1 8 DG Q2' 21 no 70.0 95.1 0.125 0.131 0.006 11 4 no 0.158 0 0
1 8 DG Q5' 18 no 70.0 90.6 0.115 0.127 0.012 12 4 no 0.158 0 0
1 9 DT Q2' 35 no 100.0 100.0 0.445 0.445 0.000 6 0 no 0.000 0 0
1 10 DG Q2' 23 no 100.0 100.0 0.858 0.858 0.000 10 0 no 0.000 0 0
1 10 DG Q2 58 no 100.0 100.0 1.948 1.948 0.000 1 0 no 0.009 0 0
1 11 DG Q2' 13 no 100.0 99.3 0.437 0.440 0.003 12 0 no 0.125 0 0
1 11 DG Q2 57 no 100.0 100.0 1.715 1.715 0.000 1 0 no 0.036 0 0
1 11 DG Q5' 44 no 100.0 100.0 1.208 1.208 0.000 4 0 no 0.008 0 0
1 12 DT Q2' 22 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.072 0 0
1 12 DT Q5' 31 no 0.0 0.0 0.000 0.030 0.030 8 0 no 0.161 0 0
1 13 DT Q2' 26 no 100.0 99.1 0.426 0.430 0.004 9 0 no 0.142 0 0
1 14 DG Q2' 12 no 100.0 100.0 0.776 0.776 0.000 12 0 no 0.000 0 0
1 14 DG Q2 56 no 100.0 100.0 1.433 1.433 0.000 1 0 no 0.000 0 0
1 15 DG Q2' 30 no 100.0 100.0 0.392 0.392 0.000 8 0 no 0.000 0 0
1 15 DG Q2 55 no 100.0 100.0 1.366 1.366 0.000 1 0 no 0.028 0 0
1 15 DG Q5' 43 no 100.0 100.0 1.244 1.244 0.000 4 0 no 0.017 0 0
1 16 DT Q2' 17 no 100.0 99.4 0.482 0.485 0.003 12 4 no 0.156 0 0
1 16 DT Q5' 1 no 100.0 0.0 0.000 0.020 0.020 18 4 no 0.156 0 0
1 17 DT Q2' 29 no 100.0 100.0 0.419 0.419 0.000 8 0 no 0.000 0 0
1 18 DG Q2' 5 no 100.0 99.5 1.660 1.669 0.009 16 0 no 0.108 0 0
1 18 DG Q2 54 no 100.0 99.9 1.514 1.515 0.001 1 0 no 0.053 0 0
1 18 DG Q5' 42 no 100.0 99.0 1.445 1.459 0.014 4 0 no 0.215 0 0
1 19 DT Q2' 34 no 100.0 100.0 0.549 0.549 0.000 6 0 no 0.000 0 0
1 19 DT Q5' 11 no 100.0 92.9 0.258 0.278 0.020 12 0 no 0.222 0 0
1 20 DG Q2' 38 no 100.0 100.0 1.795 1.795 0.000 5 0 no 0.000 0 0
1 20 DG Q2 53 no 100.0 100.0 1.451 1.451 0.000 1 0 no 0.017 0 0
1 21 DG Q2' 4 no 100.0 99.5 1.546 1.554 0.008 16 0 no 0.105 0 0
1 21 DG Q2 52 no 100.0 99.9 1.605 1.606 0.002 1 0 no 0.063 0 0
1 21 DG Q5' 41 no 100.0 100.0 0.666 0.666 0.000 4 0 no 0.024 0 0
1 22 DT Q2' 33 no 100.0 100.0 0.538 0.538 0.000 6 0 no 0.000 0 0
1 22 DT Q5' 10 no 100.0 94.5 0.325 0.344 0.019 12 0 no 0.168 0 0
1 23 DG Q2' 37 no 100.0 100.0 2.025 2.025 0.000 5 0 no 0.006 0 0
1 23 DG Q2 51 no 100.0 100.0 1.427 1.427 0.000 1 0 no 0.024 0 0
1 24 DG Q2' 3 no 100.0 99.3 1.487 1.497 0.010 16 0 no 0.129 0 0
1 24 DG Q2 50 no 100.0 100.0 1.668 1.669 0.001 1 0 no 0.047 0 0
1 24 DG Q5' 40 no 100.0 99.9 0.666 0.666 0.001 4 0 no 0.068 0 0
1 25 DT Q2' 32 no 100.0 100.0 0.529 0.529 0.000 6 0 no 0.000 0 0
1 25 DT Q5' 9 no 100.0 92.6 0.274 0.296 0.022 12 0 no 0.225 0 0
1 26 DG Q2' 36 no 100.0 100.0 0.927 0.927 0.000 5 0 no 0.052 0 0
1 26 DG Q2 49 no 100.0 100.0 1.620 1.620 0.000 1 0 no 0.025 0 0
1 27 DG Q2' 2 no 100.0 99.3 1.426 1.436 0.010 16 0 no 0.118 0 0
1 27 DG Q2 48 no 100.0 100.0 1.700 1.700 0.000 1 0 no 0.025 0 0
1 27 DG Q5' 39 no 100.0 99.9 0.642 0.642 0.001 4 0 no 0.076 0 0
1 28 DT Q2' 28 no 100.0 100.0 0.549 0.549 0.000 8 0 no 0.021 0 0
1 28 DT Q5' 8 no 100.0 95.2 0.271 0.285 0.014 12 0 no 0.205 0 0
1 29 DG Q2' 19 no 100.0 100.0 1.580 1.580 0.000 11 0 no 0.032 0 0
1 29 DG Q2 47 no 100.0 100.0 1.971 1.971 0.000 1 0 no 0.000 0 0
stop_
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