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 |
|
|
606114 |
2nbx   |
25996 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.226
_Stereo_assign_list.Total_e_high_states 51.044
_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 G Q5' 90 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
1 2 G Q5' 89 no 100.0 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0
1 3 G Q5' 88 no 100.0 100.0 0.191 0.191 0.000 3 0 no 0.000 0 0
1 4 G Q5' 87 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
1 5 C Q5' 86 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
1 6 U Q5' 85 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 7 G Q5' 84 no 100.0 100.0 0.146 0.146 0.000 3 0 no 0.000 0 0
1 10 G Q5' 83 no 100.0 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0
1 11 G Q5' 82 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 12 A Q5' 81 no 100.0 100.0 0.176 0.176 0.000 3 0 no 0.000 0 0
1 12 A Q6 108 no 100.0 100.0 1.787 1.787 0.000 1 0 no 0.000 0 0
1 13 U Q5' 80 no 100.0 100.0 0.208 0.208 0.000 3 0 no 0.000 0 0
1 16 C Q5' 79 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 17 C Q5' 78 no 100.0 100.0 0.185 0.185 0.000 3 0 no 0.000 0 0
1 18 A Q5' 77 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.000 0 0
1 18 A Q6 107 no 100.0 100.0 2.376 2.376 0.000 1 0 no 0.000 0 0
1 19 G Q5' 76 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 20 A Q5' 75 no 100.0 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0
1 20 A Q6 106 no 100.0 100.0 1.985 1.985 0.000 1 0 no 0.000 0 0
1 21 A Q5' 74 no 100.0 100.0 0.176 0.176 0.000 3 0 no 0.000 0 0
1 22 G Q5' 73 no 100.0 100.0 0.210 0.210 0.000 3 0 no 0.000 0 0
1 23 G Q5' 72 no 100.0 100.0 0.124 0.124 0.000 3 0 no 0.000 0 0
1 24 U Q5' 71 no 100.0 100.0 0.147 0.147 0.000 3 0 no 0.000 0 0
1 25 A Q5' 70 no 100.0 86.3 0.052 0.061 0.008 3 0 no 0.113 0 0
1 25 A Q6 105 no 100.0 100.0 1.841 1.841 0.000 1 0 no 0.000 0 0
1 26 C Q5' 69 no 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 27 C Q5' 68 no 100.0 100.0 0.200 0.200 0.000 3 0 no 0.000 0 0
1 28 C Q5' 67 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
1 29 C Q5' 66 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 30 A Q5' 65 no 100.0 100.0 0.158 0.158 0.000 3 0 no 0.000 0 0
1 30 A Q6 104 no 100.0 100.0 2.348 2.348 0.000 1 0 no 0.000 0 0
1 31 U Q5' 64 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.000 0 0
1 32 U Q5' 63 no 100.0 100.0 0.216 0.216 0.000 3 0 no 0.000 0 0
1 34 U Q5' 91 no 0.0 0.0 0.000 0.218 0.218 2 0 no 0.534 0 1
1 35 A Q5' 62 no 100.0 100.0 0.217 0.217 0.000 3 0 no 0.000 0 0
1 35 A Q6 103 no 100.0 100.0 1.794 1.794 0.000 1 0 no 0.000 0 0
1 36 U Q5' 61 no 100.0 100.0 0.186 0.186 0.000 3 0 no 0.000 0 0
1 37 G Q5' 60 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
1 38 G Q5' 59 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 39 G Q5' 58 no 100.0 100.0 0.192 0.192 0.000 3 0 no 0.000 0 0
1 40 A Q5' 57 no 100.0 100.0 0.225 0.225 0.000 3 0 no 0.000 0 0
1 40 A Q6 102 no 100.0 100.0 2.353 2.353 0.000 1 0 no 0.000 0 0
1 41 U Q5' 56 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 42 C Q5' 55 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 43 U Q5' 54 no 100.0 100.0 0.140 0.140 0.000 3 0 no 0.000 0 0
1 44 G Q5' 53 no 100.0 100.0 0.160 0.160 0.000 3 0 no 0.000 0 0
1 45 A Q5' 52 no 100.0 100.0 0.193 0.193 0.000 3 0 no 0.000 0 0
1 46 U Q5' 51 no 100.0 100.0 0.198 0.198 0.000 3 0 no 0.000 0 0
1 47 C Q5' 50 no 100.0 100.0 0.192 0.192 0.000 3 0 no 0.000 0 0
1 48 U Q5' 49 no 100.0 100.0 0.173 0.173 0.000 3 0 no 0.000 0 0
1 49 G Q5' 48 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 50 G Q5' 47 no 100.0 100.0 0.182 0.182 0.000 3 0 no 0.000 0 0
1 53 C Q5' 46 no 100.0 100.0 0.267 0.267 0.000 3 0 no 0.000 0 0
1 54 C Q5' 45 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.000 0 0
1 55 U Q5' 44 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
1 56 C Q5' 43 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.000 0 0
1 57 G Q5' 42 no 100.0 100.0 0.190 0.190 0.000 3 0 no 0.000 0 0
1 58 G Q5' 41 no 100.0 100.0 0.213 0.213 0.000 3 0 no 0.000 0 0
1 59 U Q5' 40 no 100.0 100.0 0.153 0.153 0.000 3 0 no 0.000 0 0
1 60 G Q5' 39 no 100.0 100.0 0.152 0.152 0.000 3 0 no 0.000 0 0
1 61 C Q5' 38 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 62 A Q5' 37 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 62 A Q6 101 no 100.0 100.0 1.965 1.965 0.000 1 0 no 0.000 0 0
1 63 C Q5' 36 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 64 A Q5' 35 no 100.0 100.0 0.154 0.154 0.000 3 0 no 0.000 0 0
1 64 A Q6 100 no 100.0 100.0 2.503 2.503 0.000 1 0 no 0.000 0 0
1 65 U Q5' 34 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 66 G Q5' 33 no 100.0 100.0 0.237 0.237 0.000 3 0 no 0.000 0 0
1 67 C Q5' 32 no 100.0 100.0 0.221 0.221 0.000 3 0 no 0.000 0 0
1 68 U Q5' 31 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 69 U Q5' 30 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
1 70 U Q5' 29 no 100.0 100.0 0.151 0.151 0.000 3 0 no 0.000 0 0
1 71 A Q5' 28 no 100.0 100.0 0.205 0.205 0.000 3 0 no 0.000 0 0
1 71 A Q6 99 no 100.0 100.0 1.723 1.723 0.000 1 0 no 0.000 0 0
1 72 C Q5' 27 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
1 73 A Q5' 26 no 100.0 100.0 0.183 0.183 0.000 3 0 no 0.000 0 0
1 73 A Q6 98 no 100.0 100.0 2.432 2.432 0.000 1 0 no 0.000 0 0
1 74 U Q5' 25 no 100.0 100.0 0.184 0.184 0.000 3 0 no 0.000 0 0
1 75 G Q5' 24 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
1 76 U Q5' 23 no 100.0 100.0 0.198 0.198 0.000 3 0 no 0.000 0 0
1 77 G Q5' 22 no 100.0 100.0 0.179 0.179 0.000 3 0 no 0.000 0 0
1 78 U Q5' 21 no 100.0 100.0 0.176 0.176 0.000 3 0 no 0.000 0 0
1 79 U Q5' 20 no 100.0 100.0 0.185 0.185 0.000 3 0 no 0.000 0 0
1 80 U Q5' 19 no 100.0 100.0 0.161 0.161 0.000 3 0 no 0.000 0 0
1 81 A Q5' 18 no 100.0 100.0 0.153 0.153 0.000 3 0 no 0.000 0 0
1 82 G Q5' 17 no 100.0 100.0 0.184 0.184 0.000 3 0 no 0.000 0 0
1 83 U Q5' 16 no 100.0 100.0 0.225 0.225 0.000 3 0 no 0.000 0 0
1 84 C Q5' 15 no 100.0 100.0 0.204 0.204 0.000 3 0 no 0.000 0 0
1 85 G Q5' 14 no 100.0 100.0 0.179 0.179 0.000 3 0 no 0.000 0 0
1 86 A Q5' 13 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 86 A Q6 97 no 100.0 100.0 2.811 2.811 0.000 1 0 no 0.000 0 0
1 87 G Q5' 12 no 100.0 100.0 0.183 0.183 0.000 3 0 no 0.000 0 0
1 88 G Q2 96 no 100.0 100.0 1.358 1.358 0.000 1 0 no 0.000 0 0
1 88 G Q5' 11 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
1 91 A Q6 95 no 100.0 100.0 1.352 1.352 0.000 1 0 no 0.000 0 0
1 92 A Q6 94 no 100.0 100.0 0.977 0.977 0.000 1 0 no 0.001 0 0
1 95 A Q6 93 no 100.0 100.0 2.182 2.182 0.000 1 0 no 0.001 0 0
1 96 A Q6 92 no 100.0 100.0 2.865 2.865 0.000 1 0 no 0.003 0 0
1 98 G Q5' 10 no 100.0 100.0 0.157 0.157 0.000 3 0 no 0.000 0 0
1 99 U Q5' 9 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
1 100 C Q5' 8 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 101 U Q5' 7 no 100.0 100.0 0.176 0.176 0.000 3 0 no 0.000 0 0
1 103 G Q5' 6 no 100.0 100.0 0.242 0.242 0.000 3 0 no 0.000 0 0
1 104 G Q5' 5 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 105 C Q5' 4 no 100.0 100.0 0.193 0.193 0.000 3 0 no 0.000 0 0
1 106 C Q5' 3 no 100.0 100.0 0.200 0.200 0.000 3 0 no 0.000 0 0
1 107 C Q5' 2 no 100.0 100.0 0.186 0.186 0.000 3 0 no 0.000 0 0
1 108 C Q5' 1 no 100.0 100.0 0.161 0.161 0.000 3 0 no 0.000 0 0
stop_
save_
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