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 |
|
|
582437 |
2mfu   |
19572 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 0.604
_Stereo_assign_list.Total_e_high_states 25.082
_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 DT Q2' 17 no 100.0 100.0 0.062 0.062 0.000 10 2 no 0.000 0 0
1 1 DT Q5' 23 no 90.0 99.8 0.311 0.312 0.001 7 2 no 0.044 0 0
1 2 DG Q2' 31 no 100.0 98.1 0.096 0.098 0.002 4 0 no 0.069 0 0
1 2 DG Q2 53 no 100.0 78.1 0.105 0.134 0.029 1 0 no 0.188 0 0
1 3 DG Q2' 13 no 20.0 13.0 0.001 0.005 0.004 10 0 no 0.082 0 0
1 3 DG Q2 26 no 100.0 86.3 0.184 0.214 0.029 5 0 no 0.177 0 0
1 3 DG Q5' 52 no 90.0 99.8 0.863 0.864 0.001 1 0 no 0.076 0 0
1 4 DG Q2' 12 no 100.0 0.0 0.000 0.122 0.122 10 0 no 0.541 0 1
1 4 DG Q2 45 no 100.0 88.5 0.188 0.212 0.024 2 0 no 0.166 0 0
1 4 DG Q5' 51 no 60.0 100.0 0.653 0.653 0.000 1 0 no 0.047 0 0
1 5 DT Q2' 5 no 100.0 97.1 0.253 0.261 0.008 12 0 no 0.101 0 0
1 5 DT Q5' 44 no 40.0 100.0 0.096 0.096 0.000 2 0 no 0.000 0 0
1 6 DT Q2' 1 no 100.0 98.7 2.244 2.275 0.031 18 0 no 0.191 0 0
1 6 DT Q5' 30 no 100.0 99.7 2.973 2.981 0.008 4 0 no 0.101 0 0
1 7 DT Q2' 16 no 100.0 100.0 0.247 0.247 0.000 10 2 no 0.033 0 0
1 7 DT Q5' 28 no 90.0 98.2 0.265 0.270 0.005 5 2 no 0.116 0 0
1 8 DG Q2' 15 no 100.0 99.8 0.220 0.220 0.000 10 2 no 0.046 0 0
1 8 DG Q2 50 no 100.0 81.2 0.115 0.142 0.027 1 0 no 0.169 0 0
1 8 DG Q5' 33 no 100.0 98.7 0.011 0.011 0.000 4 1 no 0.177 0 0
1 9 DG Q2' 20 no 100.0 99.8 0.519 0.520 0.001 8 2 no 0.089 0 0
1 9 DG Q2 18 no 100.0 97.4 0.790 0.810 0.021 10 3 no 0.104 0 0
1 9 DG Q5' 40 no 90.0 70.2 0.001 0.001 0.000 3 2 no 0.089 0 0
1 10 DG Q2' 11 no 100.0 99.2 0.131 0.132 0.001 10 0 no 0.063 0 0
1 10 DG Q2 49 no 100.0 97.2 0.331 0.340 0.009 1 0 no 0.108 0 0
1 10 DG Q5' 37 no 100.0 100.0 0.077 0.077 0.000 3 0 no 0.000 0 0
1 11 DT Q2' 8 no 100.0 98.6 0.619 0.628 0.009 12 2 no 0.109 0 0
1 11 DT Q5' 35 no 70.0 85.6 0.023 0.027 0.004 4 2 no 0.101 0 0
1 12 DT Q2' 7 no 100.0 99.8 0.499 0.501 0.001 12 2 no 0.065 0 0
1 12 DT Q5' 27 no 100.0 100.0 2.598 2.599 0.000 5 2 no 0.042 0 0
1 13 DG Q2' 10 no 30.0 64.1 0.031 0.048 0.017 10 0 no 0.350 0 0
1 13 DG Q2 48 no 100.0 78.6 0.107 0.136 0.029 1 0 no 0.187 0 0
1 13 DG Q5' 36 no 90.0 99.9 0.150 0.151 0.000 3 0 no 0.047 0 0
1 14 DG Q2' 4 no 100.0 99.6 0.627 0.629 0.002 14 3 no 0.107 0 0
1 14 DG Q2 43 no 100.0 88.1 0.188 0.214 0.026 2 0 no 0.167 0 0
1 14 DG Q5' 32 no 90.0 91.6 0.323 0.352 0.030 4 1 no 0.360 0 0
1 15 DG Q2' 6 no 40.0 67.7 0.001 0.002 0.001 12 2 no 0.046 0 0
1 15 DG Q2 47 no 100.0 83.1 0.120 0.145 0.025 1 0 no 0.168 0 0
1 15 DG Q5' 34 no 60.0 99.7 0.281 0.282 0.001 4 2 no 0.047 0 0
1 16 DT Q2' 14 no 100.0 94.6 0.071 0.075 0.004 10 2 no 0.084 0 0
1 16 DT Q5' 25 no 100.0 99.8 2.402 2.406 0.004 6 2 no 0.084 0 0
1 17 DT Q2' 22 no 100.0 87.1 0.056 0.065 0.008 7 0 no 0.145 0 0
1 17 DT Q5' 29 no 100.0 98.9 0.414 0.418 0.005 4 0 no 0.099 0 0
1 18 DT Q2' 3 no 100.0 98.9 0.607 0.614 0.007 16 4 no 0.120 0 0
1 18 DT Q5' 39 no 100.0 99.9 0.438 0.438 0.000 3 2 no 0.053 0 0
1 19 DG Q2' 9 no 100.0 99.2 0.309 0.312 0.003 11 2 no 0.108 0 0
1 19 DG Q2 2 no 100.0 97.8 1.236 1.263 0.027 18 2 no 0.097 0 0
1 19 DG Q5' 24 no 100.0 100.0 0.551 0.551 0.000 6 2 no 0.012 0 0
1 20 DG Q2' 19 no 100.0 98.1 0.737 0.751 0.014 9 1 no 0.131 0 0
1 20 DG Q2 42 no 100.0 86.3 0.183 0.212 0.029 2 0 no 0.179 0 0
1 20 DG Q5' 38 no 20.0 85.0 0.019 0.022 0.003 3 1 no 0.119 0 0
1 21 DG Q2' 21 no 100.0 99.0 0.349 0.352 0.003 7 0 no 0.110 0 0
1 21 DG Q2 46 no 100.0 80.3 0.110 0.137 0.027 1 0 no 0.172 0 0
1 21 DG Q5' 41 no 40.0 100.0 0.692 0.692 0.000 2 0 no 0.020 0 0
stop_
save_
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