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 |
|
|
639922 |
6gzk   |
26842 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gzk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.733
_Stereo_assign_list.Total_e_high_states 198.614
_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 Q2 72 no 100.0 98.8 5.930 6.003 0.073 2 0 no 0.265 0 0
1 1 G Q5' 11 no 100.0 100.0 0.016 0.016 0.000 10 2 no 0.000 0 0
1 2 G Q2 71 no 100.0 99.1 5.290 5.335 0.046 2 0 no 0.216 0 0
1 2 G Q5' 21 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.047 0 0
1 3 A Q5' 15 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.045 0 0
1 3 A Q6 70 no 100.0 99.6 4.634 4.652 0.018 2 0 no 0.200 0 0
1 4 C Q4 19 no 100.0 99.8 5.236 5.248 0.012 8 0 no 0.159 0 0
1 4 C Q5' 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 G Q2 69 no 100.0 99.3 4.585 4.618 0.033 2 0 no 0.207 0 0
1 5 G Q5' 23 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.005 0 0
1 6 A Q6 68 no 100.0 98.8 3.987 4.037 0.050 2 0 no 0.231 0 0
1 7 C Q4 39 no 100.0 99.5 5.743 5.769 0.026 5 0 no 0.199 0 0
1 8 U Q5' 2 no 100.0 100.0 0.011 0.011 0.000 16 3 no 0.265 0 0
1 9 G Q2 48 no 100.0 99.4 3.781 3.803 0.022 4 0 no 0.202 0 0
1 9 G Q5' 32 no 100.0 100.0 0.003 0.003 0.000 6 1 no 0.000 0 0
1 10 A Q5' 20 no 100.0 99.5 0.002 0.002 0.000 8 2 no 0.010 0 0
1 10 A Q6 55 no 100.0 99.3 5.894 5.938 0.044 3 0 no 0.223 0 0
1 11 A Q5' 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 A Q6 67 no 100.0 99.7 4.367 4.381 0.014 2 0 no 0.211 0 0
1 12 C Q4 30 no 100.0 99.2 5.380 5.424 0.043 6 0 no 0.216 0 0
1 12 C Q5' 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 13 C Q4 29 no 100.0 99.1 5.209 5.255 0.046 6 0 no 0.215 0 0
1 13 C Q5' 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 G Q2 47 no 100.0 99.1 8.503 8.576 0.074 4 0 no 0.271 0 0
1 14 G Q5' 42 no 100.0 100.0 0.003 0.003 0.000 5 1 no 0.000 0 0
1 15 A Q5' 18 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 16 A Q5' 24 no 100.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 16 A Q6 66 no 100.0 100.0 3.443 3.443 0.000 2 0 no 0.000 0 0
1 17 A Q6 65 no 100.0 84.9 8.674 10.212 1.539 2 0 yes 1.245 10 10
1 18 G Q2 64 no 100.0 100.0 3.499 3.501 0.002 2 0 no 0.068 0 0
1 18 G Q5' 31 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 19 G Q2 53 no 100.0 99.2 6.235 6.283 0.048 3 0 no 0.220 0 0
1 19 G Q5' 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 U Q5' 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 C Q4 6 no 100.0 99.9 4.437 4.444 0.006 14 0 no 0.098 0 0
1 22 C Q5' 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 U Q5' 7 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 25 G Q5' 8 no 100.0 100.0 0.001 0.001 0.000 12 1 no 0.040 0 0
1 26 G Q2 52 no 100.0 100.0 0.779 0.779 0.000 3 0 no 0.000 0 0
1 27 C Q4 14 no 100.0 98.9 6.091 6.160 0.069 9 0 no 0.262 0 0
1 29 G Q2 63 no 100.0 99.2 6.227 6.276 0.049 2 0 no 0.223 0 0
1 29 G Q5' 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 C Q4 9 no 100.0 99.1 6.220 6.275 0.055 11 0 no 0.181 0 0
1 30 C Q5' 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 U Q5' 16 no 100.0 100.0 0.011 0.011 0.000 9 1 no 0.106 0 0
1 32 U Q5' 3 no 100.0 100.0 0.725 0.726 0.000 16 4 no 0.014 0 0
1 33 C Q4 45 no 100.0 99.2 6.990 7.043 0.053 4 0 no 0.232 0 0
1 33 C Q5' 1 no 100.0 0.0 0.000 0.000 0.000 30 6 no 0.000 0 0
1 34 G Q2 62 no 100.0 97.6 7.624 7.814 0.190 2 0 no 0.393 0 0
1 34 G Q5' 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 35 G Q2 28 no 100.0 98.9 7.137 7.219 0.081 6 0 no 0.278 0 0
1 35 G Q5' 43 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 36 C Q4 13 no 100.0 99.2 5.382 5.427 0.045 9 0 no 0.213 0 0
1 36 C Q5' 41 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 37 A Q5' 17 no 100.0 0.0 0.000 0.002 0.002 9 2 no 0.040 0 0
1 37 A Q6 61 no 100.0 99.1 4.882 4.925 0.043 2 0 no 0.215 0 0
1 38 G Q2 60 no 100.0 99.0 5.958 6.018 0.060 2 0 no 0.251 0 0
1 38 G Q5' 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 A Q6 59 no 100.0 99.0 4.783 4.830 0.047 2 0 no 0.239 0 0
1 40 G Q2 27 no 100.0 99.9 3.876 3.881 0.005 6 0 no 0.196 0 0
1 40 G Q5' 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 G Q2 44 no 100.0 99.3 5.416 5.454 0.038 4 0 no 0.213 0 0
1 41 G Q5' 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 U Q5' 4 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.011 0 0
1 43 A Q5' 10 no 70.0 8.5 0.221 2.583 2.362 11 2 yes 1.647 10 10
1 43 A Q6 57 yes 100.0 25.1 0.456 1.818 1.362 2 0 yes 1.252 10 10
1 44 C Q4 22 no 100.0 99.2 5.639 5.686 0.048 7 0 no 0.220 0 0
1 44 C Q5' 5 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 45 G Q2 56 no 100.0 99.3 6.691 6.738 0.047 2 0 no 0.223 0 0
1 45 G Q5' 26 no 100.0 100.0 0.668 0.668 0.000 6 0 no 0.000 0 0
1 47 C Q4 34 no 100.0 99.7 5.606 5.625 0.018 5 0 no 0.146 0 0
1 47 C Q5' 33 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 48 C Q4 49 no 100.0 98.9 5.636 5.697 0.061 3 0 no 0.247 0 0
1 48 C Q5' 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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