NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580535 |
2mo7   |
19925 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mo7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 60.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 724.351
_Stereo_assign_list.Total_e_high_states 1079.283
_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' 10 no 100.0 36.7 19.042 51.957 32.914 16 4 yes 3.960 70 89
1 1 DC Q4 40 no 100.0 99.5 3.097 3.112 0.015 1 0 no 0.177 0 0
1 2 DG Q2' 2 no 100.0 27.6 21.587 78.167 56.581 20 8 yes 5.335 88 171
1 2 DG Q2 39 no 100.0 99.8 3.080 3.086 0.007 1 0 no 0.128 0 0
1 3 DC Q2' 18 no 100.0 11.0 6.559 59.696 53.137 12 4 yes 3.487 84 88
1 3 DC Q4 38 no 100.0 99.7 3.184 3.193 0.008 1 0 no 0.146 0 0
1 4 DA Q2' 22 no 100.0 56.5 3.031 5.366 2.335 8 0 yes 1.019 1 44
1 5 DA Q2' 20 yes 100.0 20.4 2.993 14.705 11.712 9 0 yes 2.487 27 57
1 5 DA Q6 37 no 100.0 99.9 2.794 2.796 0.003 1 0 no 0.101 0 0
1 6 DA Q2' 14 no 100.0 68.7 16.486 23.982 7.496 13 1 yes 1.764 23 66
1 6 DA Q6 36 no 100.0 99.7 2.800 2.808 0.007 1 0 no 0.155 0 0
1 7 DT Q2' 16 no 100.0 65.2 11.573 17.743 6.170 13 2 yes 1.351 33 64
1 8 DT Q2' 12 no 100.0 60.2 24.179 40.167 15.987 15 3 yes 2.291 66 99
1 9 DC Q2' 8 no 100.0 46.8 19.076 40.795 21.719 17 6 yes 1.794 55 97
1 10 DG Q2' 4 yes 100.0 5.9 4.023 68.740 64.717 19 8 yes 4.803 99 156
1 10 DG Q2 35 no 100.0 99.7 3.234 3.244 0.010 1 0 no 0.158 0 0
1 11 DC Q2' 6 no 100.0 12.3 10.973 89.547 78.574 18 5 yes 4.216 99 162
1 11 DC Q4 34 no 100.0 99.8 3.052 3.059 0.007 1 0 no 0.120 0 0
1 12 DG Q2' 24 no 100.0 64.1 14.766 23.029 8.263 8 1 yes 1.630 33 47
1 12 DG Q2 33 no 100.0 99.6 3.061 3.072 0.011 1 0 no 0.153 0 0
2 1 DC Q2' 9 no 100.0 37.2 18.335 49.263 30.928 16 4 yes 3.747 66 88
2 1 DC Q4 32 no 100.0 99.6 2.996 3.007 0.011 1 0 no 0.172 0 0
2 2 DG Q2' 1 no 100.0 27.0 21.235 78.553 57.318 20 8 yes 5.344 88 168
2 2 DG Q2 31 no 100.0 99.8 3.131 3.139 0.008 1 0 no 0.110 0 0
2 3 DC Q2' 17 no 100.0 10.8 6.582 61.192 54.610 12 4 yes 3.468 88 88
2 3 DC Q4 30 no 100.0 99.8 3.136 3.142 0.006 1 0 no 0.152 0 0
2 4 DA Q2' 21 no 100.0 54.4 2.957 5.431 2.474 8 0 yes 0.986 0 47
2 5 DA Q2' 19 yes 100.0 15.3 2.137 13.987 11.850 9 0 yes 2.430 29 61
2 5 DA Q6 29 no 100.0 99.8 2.841 2.846 0.005 1 0 no 0.111 0 0
2 6 DA Q2' 13 no 100.0 68.7 16.153 23.515 7.362 13 1 yes 1.821 30 66
2 6 DA Q6 28 no 100.0 99.8 2.765 2.770 0.005 1 0 no 0.129 0 0
2 7 DT Q2' 15 no 100.0 63.7 11.001 17.260 6.259 13 2 yes 1.441 31 66
2 8 DT Q2' 11 no 100.0 60.2 24.360 40.451 16.091 15 3 yes 2.358 66 98
2 9 DC Q2' 7 no 100.0 46.4 19.343 41.646 22.302 17 6 yes 1.779 57 100
2 10 DG Q2' 3 yes 100.0 5.7 3.908 68.562 64.654 19 8 yes 4.776 99 153
2 10 DG Q2 27 no 100.0 99.7 3.203 3.213 0.009 1 0 no 0.162 0 0
2 11 DC Q2' 5 no 100.0 11.1 9.894 89.168 79.273 18 5 yes 4.478 99 164
2 11 DC Q4 26 no 100.0 99.7 3.123 3.131 0.009 1 0 no 0.163 0 0
2 12 DG Q2' 23 no 100.0 58.5 16.210 27.704 11.494 8 1 yes 1.866 33 63
2 12 DG Q2 25 no 100.0 99.7 3.033 3.042 0.009 1 0 no 0.137 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 5:32:39 PM GMT (wattos1)