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 |
|
|
532363 |
2lkr   |
17961 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.880
_Stereo_assign_list.Total_e_high_states 102.322
_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 56 no 100.0 100.0 2.403 2.404 0.000 1 0 no 0.059 0 0
1 3 C Q4 55 no 100.0 100.0 2.543 2.543 0.000 1 0 no 0.022 0 0
1 4 A Q6 54 no 100.0 97.1 1.016 1.046 0.030 1 0 no 0.238 0 0
1 5 A Q6 53 no 100.0 99.7 1.362 1.366 0.004 1 0 no 0.116 0 0
1 7 A Q6 52 no 100.0 100.0 1.824 1.825 0.000 1 0 no 0.044 0 0
1 8 C Q4 51 no 100.0 99.0 2.521 2.545 0.025 1 0 no 0.477 0 0
1 15 G Q2 50 no 100.0 99.9 2.299 2.301 0.002 1 0 no 0.080 0 0
1 16 A Q6 49 no 100.0 100.0 2.630 2.630 0.000 1 0 no 0.014 0 0
1 18 C Q4 48 no 100.0 100.0 2.048 2.048 0.000 1 0 no 0.000 0 0
1 19 A Q6 47 no 100.0 100.0 1.742 1.742 0.000 1 0 no 0.000 0 0
1 20 G Q2 46 no 100.0 100.0 2.161 2.161 0.000 1 0 no 0.000 0 0
1 21 C Q4 45 no 100.0 99.4 1.725 1.735 0.010 1 0 no 0.173 0 0
1 23 G Q2 44 no 100.0 99.7 1.513 1.517 0.004 1 0 no 0.136 0 0
1 25 U Q5' 43 no 50.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
1 26 C Q4 42 no 100.0 100.0 2.734 2.735 0.000 1 0 no 0.047 0 0
1 28 C Q4 41 no 100.0 99.1 1.440 1.452 0.013 1 0 no 0.204 0 0
1 29 C Q4 40 no 100.0 99.7 1.688 1.692 0.005 1 0 no 0.119 0 0
1 31 G Q2 39 no 100.0 97.9 1.457 1.489 0.032 1 0 no 0.305 0 0
1 35 A Q5' 38 no 80.0 92.1 1.735 1.883 0.148 1 0 no 0.610 0 3
1 35 A Q6 1 no 100.0 93.6 3.433 3.666 0.233 2 0 yes 1.048 1 4
1 36 A Q6 37 no 100.0 100.0 1.901 1.902 0.001 1 0 no 0.068 0 0
1 37 G Q2 36 no 100.0 100.0 0.826 0.826 0.000 1 0 no 0.013 0 0
1 38 G Q2 35 no 100.0 99.9 1.187 1.188 0.001 1 0 no 0.088 0 0
1 41 G Q2 34 no 100.0 99.8 2.610 2.617 0.006 1 0 no 0.132 0 0
1 42 A Q6 33 no 100.0 100.0 1.503 1.503 0.000 1 0 no 0.047 0 0
1 43 A Q6 32 no 100.0 100.0 1.535 1.536 0.000 1 0 no 0.046 0 0
1 44 C Q4 31 no 100.0 99.6 2.259 2.268 0.009 1 0 no 0.208 0 0
1 52 C Q4 30 no 100.0 100.0 1.990 1.990 0.000 1 0 no 0.034 0 0
1 53 A Q6 29 no 100.0 100.0 2.351 2.351 0.000 1 0 no 0.022 0 0
1 54 A Q6 28 no 100.0 100.0 2.588 2.589 0.001 1 0 no 0.045 0 0
1 55 A Q6 27 no 100.0 99.9 2.081 2.083 0.001 1 0 no 0.068 0 0
1 56 G Q2 26 no 100.0 99.9 2.014 2.016 0.003 1 0 no 0.112 0 0
1 57 A Q6 25 no 100.0 99.7 1.901 1.906 0.005 1 0 no 0.202 0 0
1 58 G Q2 24 no 100.0 100.0 2.222 2.223 0.001 1 0 no 0.071 0 0
1 59 A Q6 23 no 100.0 99.4 0.757 0.762 0.005 1 0 no 0.134 0 0
1 63 C Q4 22 no 100.0 100.0 1.776 1.776 0.001 1 0 no 0.055 0 0
1 66 C Q5' 21 no 100.0 98.2 1.982 2.017 0.036 1 0 no 0.361 0 0
1 67 G Q2 20 no 50.0 9.5 0.022 0.236 0.213 1 0 no 0.542 0 3
1 68 G Q2 19 no 100.0 99.9 1.994 1.996 0.002 1 0 no 0.068 0 0
1 68 G Q5' 18 no 100.0 98.3 0.070 0.071 0.001 1 0 no 0.072 0 0
1 70 A Q6 17 no 100.0 100.0 2.448 2.448 0.000 1 0 no 0.048 0 0
1 71 A Q6 16 no 100.0 100.0 2.496 2.496 0.000 1 0 no 0.007 0 0
1 73 C Q4 15 no 100.0 99.9 1.863 1.865 0.001 1 0 no 0.109 0 0
1 75 C Q4 14 no 100.0 98.3 2.476 2.520 0.044 1 0 no 0.481 0 0
1 79 G Q2 13 no 100.0 100.0 1.778 1.778 0.000 1 0 no 0.006 0 0
1 87 G Q2 12 no 100.0 99.9 1.289 1.290 0.001 1 0 no 0.062 0 0
1 88 C Q4 11 no 100.0 100.0 1.744 1.744 0.000 1 0 no 0.043 0 0
1 92 G Q2 10 no 100.0 100.0 1.779 1.779 0.000 1 0 no 0.021 0 0
1 93 A Q6 9 no 100.0 100.0 2.448 2.448 0.000 1 0 no 0.000 0 0
1 95 C Q4 8 no 100.0 98.1 1.461 1.489 0.029 1 0 no 0.532 0 1
1 96 A Q6 7 no 100.0 99.9 2.049 2.051 0.002 1 0 no 0.101 0 0
1 103 G Q2 6 no 100.0 99.8 1.430 1.433 0.003 1 0 no 0.114 0 0
1 105 A Q6 5 no 100.0 100.0 2.148 2.149 0.000 1 0 no 0.051 0 0
1 109 G Q2 4 no 100.0 99.8 2.530 2.536 0.005 1 0 no 0.126 0 0
1 109 G Q5' 3 no 10.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 111 C Q4 2 no 100.0 99.9 1.604 1.605 0.001 1 0 no 0.075 0 0
stop_
save_
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