NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500627 |
2l8p   |
17422 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.297
_Stereo_assign_list.Total_e_high_states 83.874
_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 DC Q2' 19 no 100.0 100.0 0.801 0.801 0.000 4 0 no 0.000 0 0
1 1 DC Q4 42 no 100.0 99.7 3.040 3.049 0.010 1 0 no 0.107 0 0
1 2 DG Q2' 18 no 100.0 97.6 1.038 1.064 0.025 4 0 no 0.172 0 0
1 2 DG Q2 41 no 100.0 99.8 3.129 3.134 0.005 1 0 no 0.099 0 0
1 3 DC Q2' 17 no 100.0 100.0 1.184 1.184 0.000 4 0 no 0.033 0 0
1 3 DC Q4 26 no 100.0 99.8 3.691 3.699 0.008 3 0 no 0.113 0 0
1 4 DA Q2' 16 no 100.0 100.0 1.014 1.014 0.000 4 0 no 0.063 0 0
1 4 DA Q6 40 no 100.0 99.9 2.724 2.726 0.002 1 0 no 0.072 0 0
1 5 DT Q2' 15 no 100.0 100.0 0.779 0.779 0.000 4 0 no 0.004 0 0
1 6 DG Q2' 14 no 100.0 99.0 1.312 1.326 0.014 4 0 no 0.173 0 0
1 6 DG Q2 39 no 100.0 99.9 3.049 3.052 0.004 1 0 no 0.075 0 0
1 8 DT Q2' 13 no 100.0 100.0 1.417 1.418 0.001 4 0 no 0.050 0 0
1 9 DA Q2' 12 no 100.0 99.2 1.153 1.163 0.010 4 0 no 0.139 0 0
1 9 DA Q6 38 no 100.0 99.8 2.777 2.782 0.004 1 0 no 0.111 0 0
1 10 DC Q2' 11 no 100.0 99.9 1.294 1.296 0.002 4 0 no 0.108 0 0
1 10 DC Q4 25 no 100.0 99.8 3.715 3.722 0.007 3 0 no 0.091 0 0
1 11 DG Q2' 10 no 100.0 99.4 1.654 1.663 0.010 4 0 no 0.140 0 0
1 11 DG Q2 37 no 100.0 99.8 3.146 3.152 0.006 1 0 no 0.090 0 0
1 12 DC Q2' 36 no 100.0 100.0 1.515 1.515 0.000 1 0 no 0.000 0 0
1 12 DC Q4 35 no 100.0 99.6 3.266 3.280 0.014 1 0 no 0.126 0 0
2 1 DG Q2' 9 no 100.0 98.8 0.957 0.969 0.012 4 0 no 0.129 0 0
2 1 DG Q2 34 no 100.0 99.8 3.209 3.216 0.007 1 0 no 0.090 0 0
2 2 DC Q2' 24 no 100.0 100.0 0.354 0.355 0.000 3 0 no 0.028 0 0
2 2 DC Q4 8 no 100.0 99.8 3.072 3.078 0.006 4 0 no 0.090 0 0
2 3 DG Q2' 7 no 100.0 98.8 1.420 1.438 0.017 4 0 no 0.144 0 0
2 3 DG Q2 33 no 100.0 99.8 3.148 3.155 0.007 1 0 no 0.124 0 0
2 4 DT Q2' 6 no 100.0 100.0 1.095 1.095 0.000 4 0 no 0.042 0 0
2 5 DA Q2' 5 no 100.0 97.8 1.047 1.071 0.023 4 0 no 0.239 0 0
2 5 DA Q6 32 no 100.0 99.8 2.873 2.878 0.005 1 0 no 0.143 0 0
2 6 DG Q2' 23 no 100.0 97.0 0.824 0.849 0.025 3 0 no 0.225 0 0
2 6 DG Q2 31 no 100.0 99.7 2.969 2.977 0.008 1 0 no 0.118 0 0
2 7 DC Q2' 22 no 90.0 99.8 0.123 0.124 0.000 3 0 no 0.042 0 0
2 7 DC Q4 21 no 100.0 99.7 3.410 3.419 0.009 3 0 no 0.134 0 0
2 8 DA Q2' 4 no 100.0 99.8 1.171 1.174 0.002 4 0 no 0.110 0 0
2 8 DA Q6 30 no 100.0 99.8 2.793 2.798 0.005 1 0 no 0.112 0 0
2 9 DT Q2' 3 no 100.0 100.0 0.911 0.911 0.000 4 0 no 0.000 0 0
2 10 DG Q2' 2 no 100.0 97.4 0.857 0.880 0.023 4 0 no 0.165 0 0
2 10 DG Q2 29 no 100.0 99.8 3.144 3.150 0.007 1 0 no 0.120 0 0
2 11 DC Q2' 1 no 100.0 100.0 0.973 0.973 0.000 4 0 no 0.000 0 0
2 11 DC Q4 20 no 100.0 99.7 3.335 3.345 0.010 3 0 no 0.135 0 0
2 12 DG Q2' 28 no 100.0 100.0 1.128 1.128 0.000 1 0 no 0.000 0 0
2 12 DG Q2 27 no 100.0 99.8 3.068 3.075 0.007 1 0 no 0.090 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 10:44:58 PM GMT (wattos1)