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 |
|
|
564383 |
2m90   |
19278 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m90
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.290
_Stereo_assign_list.Total_e_high_states 74.653
_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 DG Q2' 6 no 100.0 97.8 0.755 0.772 0.017 17 5 no 0.124 0 0
1 1 DG Q2 65 no 100.0 100.0 1.898 1.898 0.000 1 0 no 0.026 0 0
1 1 DG Q5' 43 no 100.0 0.0 0.000 0.014 0.014 7 4 no 0.124 0 0
1 2 DC Q2' 3 no 100.0 99.7 1.158 1.161 0.003 20 1 no 0.057 0 0
1 2 DC Q4 11 no 100.0 99.2 2.464 2.483 0.019 15 3 no 0.145 0 0
1 2 DC Q5' 33 no 100.0 0.0 0.000 0.018 0.018 11 0 no 0.148 0 0
1 3 DG Q2' 25 no 100.0 99.9 1.758 1.759 0.001 13 1 no 0.047 0 0
1 3 DG Q2 64 no 100.0 100.0 1.570 1.570 0.000 1 0 no 0.000 0 0
1 4 DC Q2' 15 no 100.0 100.0 0.750 0.750 0.000 14 1 no 0.033 0 0
1 4 DC Q4 26 no 100.0 100.0 1.779 1.780 0.000 13 3 no 0.017 0 0
1 5 DG Q2' 35 no 100.0 99.5 1.053 1.059 0.005 11 1 no 0.070 0 0
1 5 DG Q2 63 no 100.0 100.0 1.393 1.393 0.000 1 0 no 0.000 0 0
1 6 DA Q2' 32 no 100.0 100.0 1.365 1.365 0.000 12 2 no 0.027 0 0
1 6 DA Q6 62 no 100.0 100.0 1.552 1.552 0.000 1 0 no 0.019 0 0
1 7 DA Q2' 31 no 100.0 99.8 1.005 1.007 0.002 12 1 no 0.054 0 0
1 7 DA Q6 61 no 100.0 100.0 2.800 2.800 0.000 1 0 no 0.032 0 0
1 8 DG Q2' 30 no 100.0 99.7 1.344 1.348 0.004 12 0 no 0.109 0 0
1 9 DC Q2' 12 no 100.0 99.5 1.301 1.307 0.006 15 4 no 0.122 0 0
1 9 DC Q5' 19 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.122 0 0
1 10 DA Q2' 2 no 100.0 99.0 0.546 0.551 0.005 21 5 no 0.084 0 0
1 10 DA Q5' 18 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.144 0 0
1 11 DT Q2' 10 no 100.0 99.5 0.989 0.994 0.005 15 1 no 0.096 0 0
1 11 DT Q5' 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 DT Q2' 14 no 100.0 100.0 1.464 1.464 0.000 14 0 no 0.005 0 0
1 13 DC Q2' 24 no 100.0 99.8 1.618 1.622 0.004 13 0 no 0.076 0 0
1 13 DC Q4 5 no 100.0 100.0 3.832 3.832 0.000 17 3 no 0.033 0 0
1 14 DG Q2' 29 no 100.0 99.8 1.564 1.567 0.003 12 0 no 0.061 0 0
1 14 DG Q2 60 no 100.0 100.0 1.561 1.561 0.000 1 0 no 0.000 0 0
1 15 DC Q2' 9 no 100.0 98.2 0.824 0.839 0.015 15 0 no 0.124 0 0
1 15 DC Q4 16 no 100.0 98.8 1.277 1.293 0.016 14 3 no 0.145 0 0
1 16 DG Q2' 28 no 100.0 99.1 1.067 1.076 0.009 12 0 no 0.109 0 0
1 16 DG Q2 59 no 100.0 100.0 2.496 2.496 0.000 1 0 no 0.024 0 0
1 17 DG Q2' 27 no 100.0 100.0 1.216 1.216 0.000 12 0 no 0.043 0 0
1 17 DG Q2 58 no 100.0 99.6 1.546 1.553 0.007 1 0 no 0.097 0 0
1 18 DG Q2' 34 no 100.0 98.5 0.597 0.606 0.009 11 1 no 0.143 0 0
1 18 DG Q2 1 no 100.0 99.9 3.615 3.618 0.003 23 3 no 0.089 0 0
1 19 DG Q2' 20 no 100.0 98.4 0.540 0.549 0.009 14 5 no 0.143 0 0
1 19 DG Q2 57 no 100.0 100.0 1.590 1.590 0.000 1 0 no 0.038 0 0
1 19 DG Q5' 17 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.116 0 0
1 20 DA Q2' 7 no 100.0 99.6 1.130 1.134 0.004 16 3 no 0.095 0 0
1 20 DA Q5' 47 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.104 0 0
1 21 DG Q2' 8 no 100.0 99.6 0.634 0.637 0.003 15 0 no 0.083 0 0
1 21 DG Q2 42 no 100.0 99.7 2.495 2.502 0.007 8 2 no 0.124 0 0
1 22 DG Q2' 46 no 100.0 97.6 0.400 0.410 0.010 6 0 no 0.138 0 0
1 22 DG Q2 56 no 100.0 100.0 1.812 1.812 0.000 1 0 no 0.050 0 0
1 23 DT Q2' 41 no 100.0 100.0 0.784 0.785 0.000 8 0 no 0.027 0 0
1 23 DT Q5' 45 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.114 0 0
1 24 DG Q2' 4 no 100.0 98.8 0.569 0.576 0.007 17 2 no 0.124 0 0
1 24 DG Q2 55 no 100.0 100.0 1.971 1.971 0.000 1 0 no 0.018 0 0
1 25 DG Q2' 13 no 100.0 97.8 0.963 0.984 0.022 14 0 no 0.160 0 0
1 25 DG Q2 54 no 100.0 100.0 1.651 1.651 0.000 1 0 no 0.021 0 0
1 26 DG Q2' 40 no 100.0 99.4 1.064 1.071 0.007 8 0 no 0.125 0 0
1 26 DG Q2 53 no 100.0 100.0 1.607 1.607 0.000 1 0 no 0.017 0 0
1 26 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 DG Q2' 23 no 100.0 97.5 0.175 0.180 0.005 13 0 no 0.127 0 0
1 28 DA Q2' 37 no 100.0 99.8 0.635 0.636 0.001 9 0 no 0.058 0 0
1 28 DA Q5' 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 29 DA Q2' 39 no 100.0 99.6 0.556 0.558 0.002 8 0 no 0.082 0 0
1 30 DG Q2' 22 no 100.0 99.6 0.280 0.281 0.001 13 0 no 0.058 0 0
1 30 DG Q2 52 no 100.0 100.0 2.022 2.022 0.000 1 0 no 0.000 0 0
1 30 DG Q5' 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 31 DG Q2' 21 no 100.0 99.1 1.341 1.353 0.012 13 0 no 0.108 0 0
1 31 DG Q2 51 no 100.0 100.0 1.618 1.618 0.000 1 0 no 0.022 0 0
1 32 DG Q2' 38 no 100.0 100.0 0.830 0.830 0.000 8 0 no 0.012 0 0
1 32 DG Q2 50 no 100.0 100.0 1.538 1.538 0.000 1 0 no 0.030 0 0
stop_
save_
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