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 |
|
|
523826 |
2lc8   |
17601 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.014
_Stereo_assign_list.Total_e_high_states 88.168
_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 4 G Q5' 52 no 100.0 100.0 0.112 0.112 0.000 3 0 no 0.000 0 0
1 5 G Q5' 51 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 6 U Q5' 50 no 100.0 100.0 0.173 0.173 0.000 3 0 no 0.000 0 0
1 7 C Q4 83 no 100.0 100.0 2.772 2.772 0.000 2 0 no 0.013 0 0
1 7 C Q5' 49 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
1 8 A Q5' 48 no 80.0 93.3 0.133 0.143 0.010 3 0 no 0.174 0 0
1 9 G Q2 82 no 100.0 100.0 2.414 2.414 0.000 2 0 no 0.016 0 0
1 9 G Q5' 47 no 100.0 100.0 0.146 0.146 0.000 3 0 no 0.000 0 0
1 10 G Q2 81 no 100.0 100.0 2.375 2.375 0.000 2 0 no 0.014 0 0
1 10 G Q5' 46 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 11 G Q2 80 no 100.0 100.0 2.367 2.367 0.000 2 0 no 0.015 0 0
1 11 G Q5' 45 no 100.0 100.0 0.161 0.161 0.000 3 0 no 0.000 0 0
1 12 U Q5' 44 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 13 C Q4 79 no 100.0 100.0 2.896 2.896 0.000 2 0 no 0.029 0 0
1 13 C Q5' 43 no 100.0 100.0 0.160 0.160 0.000 3 0 no 0.000 0 0
1 14 A Q5' 42 no 100.0 100.0 0.163 0.163 0.000 3 0 no 0.000 0 0
1 14 A Q6 78 no 100.0 100.0 2.640 2.640 0.000 2 0 no 0.026 0 0
1 15 G Q2 77 no 100.0 100.0 2.534 2.534 0.000 2 0 no 0.015 0 0
1 15 G Q5' 41 no 100.0 100.0 0.129 0.129 0.000 3 0 no 0.000 0 0
1 16 G Q2 76 no 100.0 100.0 2.227 2.227 0.000 2 0 no 0.021 0 0
1 16 G Q5' 40 no 100.0 100.0 0.097 0.097 0.000 3 0 no 0.000 0 0
1 17 A Q5' 39 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.000 0 0
1 18 G Q2 75 no 100.0 100.0 2.404 2.404 0.000 2 0 no 0.016 0 0
1 18 G Q5' 38 no 100.0 100.0 0.128 0.128 0.000 3 0 no 0.000 0 0
1 19 C Q4 74 no 100.0 100.0 2.805 2.805 0.000 2 0 no 0.015 0 0
1 19 C Q5' 37 no 100.0 100.0 0.129 0.129 0.000 3 0 no 0.000 0 0
1 20 C Q4 73 no 100.0 100.0 2.813 2.813 0.000 2 0 no 0.012 0 0
1 20 C Q5' 36 no 100.0 100.0 0.151 0.151 0.000 3 0 no 0.000 0 0
1 21 C Q4 72 no 100.0 100.0 2.790 2.790 0.000 2 0 no 0.010 0 0
1 21 C Q5' 35 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 22 C Q4 71 no 100.0 100.0 2.754 2.754 0.000 2 0 no 0.008 0 0
1 22 C Q5' 34 no 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 23 C Q4 70 no 100.0 100.0 2.769 2.769 0.000 2 0 no 0.002 0 0
1 23 C Q5' 33 no 100.0 100.0 0.172 0.172 0.000 3 0 no 0.000 0 0
1 24 C Q4 69 no 100.0 100.0 2.748 2.748 0.000 2 0 no 0.019 0 0
1 24 C Q5' 32 no 100.0 100.0 0.173 0.173 0.000 3 0 no 0.000 0 0
1 25 C Q4 68 no 100.0 100.0 2.661 2.661 0.000 2 0 no 0.009 0 0
1 25 C Q5' 31 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 26 C Q4 67 no 100.0 100.0 2.870 2.870 0.000 2 0 no 0.018 0 0
1 26 C Q5' 30 no 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 27 U Q5' 29 no 100.0 100.0 0.145 0.145 0.000 3 0 no 0.000 0 0
1 28 G Q2 66 no 100.0 100.0 2.608 2.608 0.000 2 0 no 0.030 0 0
1 28 G Q5' 28 no 100.0 100.0 0.087 0.087 0.000 3 0 no 0.000 0 0
1 29 A Q5' 27 no 100.0 99.3 0.069 0.070 0.000 3 0 no 0.059 0 0
1 30 A Q6 65 no 100.0 100.0 2.988 2.989 0.001 2 0 no 0.030 0 0
1 31 C Q4 64 no 100.0 100.0 2.759 2.759 0.000 2 0 no 0.021 0 0
1 31 C Q5' 26 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 32 C Q4 63 no 100.0 100.0 2.766 2.766 0.000 2 0 no 0.011 0 0
1 32 C Q5' 25 no 100.0 100.0 0.143 0.143 0.000 3 0 no 0.000 0 0
1 33 C Q4 62 no 100.0 100.0 2.794 2.794 0.000 2 0 no 0.011 0 0
1 33 C Q5' 24 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 34 A Q5' 23 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 35 G Q5' 22 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 36 G Q2 61 no 100.0 100.0 2.384 2.384 0.000 2 0 no 0.015 0 0
1 36 G Q5' 21 no 100.0 100.0 0.118 0.118 0.000 3 0 no 0.000 0 0
1 37 A Q5' 20 no 100.0 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 37 A Q6 60 no 100.0 100.0 2.729 2.729 0.000 2 0 no 0.016 0 0
1 39 A Q5' 19 no 100.0 100.0 0.090 0.090 0.000 3 0 no 0.000 0 0
1 40 A Q5' 18 no 100.0 100.0 0.095 0.095 0.000 3 0 no 0.000 0 0
1 41 C Q5' 17 no 100.0 100.0 0.151 0.151 0.000 3 0 no 0.000 0 0
1 42 C Q5' 1 no 100.0 100.0 0.153 0.153 0.000 4 0 no 0.000 0 0
1 43 C Q5' 16 no 100.0 100.0 0.156 0.156 0.000 3 0 no 0.000 0 0
1 44 U Q5' 15 no 100.0 100.0 0.154 0.154 0.000 3 0 no 0.000 0 0
1 45 C Q5' 14 no 100.0 100.0 0.149 0.149 0.000 3 0 no 0.000 0 0
1 46 A Q5' 13 no 100.0 100.0 0.053 0.053 0.000 3 0 no 0.000 0 0
1 47 A Q5' 12 no 100.0 100.0 0.049 0.049 0.000 3 0 no 0.000 0 0
1 48 A Q5' 11 no 100.0 100.0 0.047 0.047 0.000 3 0 no 0.000 0 0
1 49 G Q5' 10 no 100.0 100.0 0.141 0.141 0.000 3 0 no 0.000 0 0
1 50 U Q5' 9 no 100.0 100.0 0.158 0.158 0.000 3 0 no 0.000 0 0
1 51 C Q5' 8 no 100.0 100.0 0.114 0.114 0.000 3 0 no 0.000 0 0
1 52 G Q2 59 no 100.0 100.0 2.394 2.394 0.000 2 0 no 0.009 0 0
1 53 G Q2 58 no 100.0 100.0 2.370 2.370 0.000 2 0 no 0.009 0 0
1 53 G Q5' 7 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 54 G Q2 57 no 100.0 100.0 2.347 2.347 0.000 2 0 no 0.015 0 0
1 54 G Q5' 6 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 55 G Q2 56 no 100.0 100.0 2.391 2.391 0.000 2 0 no 0.015 0 0
1 55 G Q5' 5 no 100.0 100.0 0.117 0.117 0.000 3 0 no 0.000 0 0
1 56 G Q2 55 no 100.0 100.0 2.414 2.414 0.000 2 0 no 0.017 0 0
1 56 G Q5' 4 no 100.0 100.0 0.137 0.137 0.000 3 0 no 0.000 0 0
1 57 G Q2 54 no 100.0 100.0 2.406 2.406 0.000 2 0 no 0.015 0 0
1 57 G Q5' 3 no 100.0 100.0 0.139 0.139 0.000 3 0 no 0.000 0 0
1 58 C Q4 53 no 100.0 100.0 2.807 2.807 0.000 2 0 no 0.015 0 0
1 58 C Q5' 2 no 100.0 100.0 0.149 0.149 0.000 3 0 no 0.000 0 0
stop_
save_
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