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 |
|
|
626871 |
5zev   |
36168 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zev
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 1.575
_Stereo_assign_list.Total_e_high_states 20.748
_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' 2 no 100.0 98.2 2.464 2.508 0.044 18 8 no 0.286 0 0
1 1 DG Q2 3 no 100.0 97.5 2.148 2.203 0.055 17 6 no 0.289 0 0
1 1 DG Q5' 17 no 100.0 96.0 0.438 0.457 0.018 11 5 no 0.229 0 0
1 2 DG Q2' 19 no 100.0 0.0 0.000 0.036 0.036 10 0 no 0.374 0 0
1 2 DG Q2 45 no 80.0 22.0 0.002 0.010 0.008 6 2 no 0.306 0 0
1 2 DG Q5' 29 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.213 0 0
1 3 DG Q2' 28 no 100.0 100.0 1.129 1.129 0.000 8 0 no 0.043 0 0
1 3 DG Q5' 33 no 100.0 67.2 0.040 0.059 0.019 7 0 no 0.347 0 0
1 4 DT Q2' 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 DT Q5' 32 no 100.0 0.0 0.000 0.006 0.006 7 0 no 0.116 0 0
1 5 DA Q2' 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DA Q6 58 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.072 0 0
1 6 DC Q2' 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 DC Q5' 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.103 0 0
1 7 DC Q2' 7 no 100.0 41.7 0.042 0.102 0.059 14 4 no 0.248 0 0
1 7 DC Q5' 13 no 100.0 0.0 0.000 0.059 0.059 12 4 no 0.248 0 0
1 8 DC Q2' 26 no 100.0 100.0 0.013 0.013 0.000 9 2 no 0.151 0 0
1 8 DC Q5' 35 no 100.0 90.4 0.084 0.093 0.009 7 2 no 0.127 0 0
1 9 DG Q2' 12 no 95.0 30.4 0.035 0.115 0.080 12 4 no 0.300 0 0
1 9 DG Q2 47 no 25.0 77.1 0.001 0.001 0.000 5 0 no 0.044 0 0
1 9 DG Q5' 16 no 100.0 0.0 0.000 0.080 0.080 11 4 no 0.300 0 0
1 10 DG Q2' 20 no 100.0 99.8 1.100 1.103 0.003 10 1 no 0.077 0 0
1 10 DG Q2 18 no 100.0 98.0 2.130 2.173 0.043 10 0 no 0.274 0 0
1 10 DG Q5' 43 no 100.0 99.0 0.020 0.021 0.000 6 1 no 0.032 0 0
1 11 DG Q2' 42 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 11 DG Q2 23 no 100.0 0.0 0.000 0.053 0.053 10 4 no 0.241 0 0
1 11 DG Q5' 48 no 100.0 98.0 0.052 0.053 0.001 5 1 no 0.047 0 0
1 12 DT Q2' 39 no 80.0 10.1 0.002 0.016 0.014 6 0 no 0.224 0 0
1 13 DG Q2' 34 no 40.0 100.0 0.032 0.032 0.000 7 1 no 0.000 0 0
1 13 DG Q2 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 13 DG Q5' 55 no 10.0 99.6 0.012 0.012 0.000 3 0 no 0.029 0 0
1 14 DA Q2' 22 no 100.0 0.0 0.000 0.026 0.026 10 4 no 0.201 0 0
1 14 DA Q5' 21 no 100.0 0.0 0.000 0.035 0.035 10 4 no 0.201 0 0
1 14 DA Q6 57 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.079 0 0
1 15 DG Q2' 4 no 100.0 95.0 0.427 0.449 0.022 15 4 no 0.241 0 0
1 15 DG Q2 25 no 100.0 91.9 0.250 0.272 0.022 9 2 no 0.302 0 0
1 16 DG Q2' 11 no 100.0 98.0 4.627 4.723 0.096 12 4 no 0.230 0 0
1 16 DG Q2 41 no 100.0 72.4 0.033 0.045 0.013 6 1 no 0.124 0 0
1 16 DG Q5' 31 no 100.0 56.4 0.075 0.133 0.058 8 4 no 0.204 0 0
1 17 DT Q2' 10 no 100.0 95.0 1.705 1.795 0.090 12 2 no 0.299 0 0
1 17 DT Q5' 54 no 100.0 72.4 0.061 0.085 0.023 4 2 no 0.299 0 0
1 18 DG Q2' 24 no 100.0 100.0 0.091 0.091 0.000 9 2 no 0.000 0 0
1 18 DG Q5' 50 no 100.0 0.0 0.000 0.010 0.010 5 2 no 0.139 0 0
1 19 DC Q2' 1 no 100.0 0.0 0.000 0.061 0.061 18 4 no 0.259 0 0
1 19 DC Q5' 9 no 100.0 54.8 0.148 0.271 0.123 13 4 no 0.288 0 0
1 20 DG Q2' 6 no 100.0 0.0 0.000 0.010 0.010 14 4 no 0.146 0 0
1 20 DG Q2 15 no 100.0 92.2 1.910 2.072 0.161 11 4 no 0.383 0 0
1 21 DG Q2' 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 DG Q2 46 no 45.0 84.1 0.008 0.010 0.002 6 3 no 0.229 0 0
1 21 DG Q5' 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 22 DG Q2' 5 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 22 DG Q2 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 DG Q5' 8 no 100.0 0.0 0.000 0.161 0.161 13 4 no 0.383 0 0
1 23 DG Q2' 14 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 23 DG Q2 30 no 100.0 100.0 0.029 0.029 0.000 8 2 no 0.298 0 0
1 23 DG Q5' 44 no 100.0 100.0 0.061 0.061 0.000 6 2 no 0.000 0 0
1 24 DT Q2' 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 DT Q5' 49 no 100.0 0.0 0.000 0.056 0.056 5 2 no 0.298 0 0
stop_
save_
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