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 |
|
|
387317 |
1m9o   |
5525 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m9o
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 2
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 30.769
_Stereo_assign_list.Total_e_high_states 227.614
_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 10 TYR QB 2 no 100.0 72.2 3.945 5.465 1.520 14 4 no 0.112 0 0
1 10 TYR QD 12 yes 100.0 70.4 23.420 33.288 9.868 9 5 no 0.110 0 0
1 10 TYR QE 40 yes 100.0 100.0 9.861 9.861 0.000 2 2 no 0.000 0 0
1 11 LYS QB 15 no 17.4 97.7 0.005 0.005 0.000 8 4 no 0.048 0 0
1 11 LYS QG 3 no 100.0 99.9 0.173 0.173 0.000 14 6 no 0.038 0 0
1 13 GLU QB 10 no 91.3 67.2 1.035 1.540 0.505 9 1 no 0.114 0 0
1 14 LEU QD 37 no 100.0 100.0 5.066 5.068 0.001 2 0 no 0.128 0 0
1 15 CYS QB 29 no 100.0 100.0 0.375 0.375 0.000 4 0 no 0.006 0 0
1 16 ARG QB 14 no 100.0 98.3 2.351 2.392 0.040 8 1 no 0.197 0 0
1 18 TYR QB 5 no 100.0 96.5 0.608 0.630 0.022 11 2 no 0.149 0 0
1 18 TYR QD 1 yes 100.0 96.4 53.799 55.831 2.032 17 8 no 0.229 0 0
1 18 TYR QE 27 yes 100.0 100.0 7.659 7.659 0.000 5 2 no 0.000 0 0
1 20 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 20 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 24 no 100.0 98.9 2.250 2.275 0.025 5 0 no 0.210 0 0
1 23 ARG QB 19 no 100.0 86.1 0.082 0.095 0.013 7 0 no 0.164 0 0
1 24 CYS QB 11 no 100.0 96.8 0.674 0.696 0.022 9 2 no 0.189 0 0
1 25 ARG QB 18 no 100.0 81.9 0.081 0.099 0.018 7 0 no 0.131 0 0
1 25 ARG QG 34 no 100.0 100.0 0.479 0.479 0.000 2 0 no 0.000 0 0
1 26 TYR QB 7 no 100.0 99.6 2.145 2.154 0.009 10 2 no 0.148 0 0
1 26 TYR QD 20 no 100.0 100.0 17.037 17.038 0.001 7 4 no 0.062 0 0
1 26 TYR QE 39 no 100.0 100.0 9.829 9.829 0.000 2 2 no 0.000 0 0
1 29 LYS QB 9 no 100.0 97.1 0.096 0.099 0.003 9 0 no 0.136 0 0
1 29 LYS QG 23 no 100.0 91.4 0.156 0.171 0.015 5 0 no 0.146 0 0
1 30 CYS QB 13 no 100.0 99.0 2.908 2.936 0.029 8 0 no 0.191 0 0
1 31 GLN QB 4 no 39.1 4.4 0.657 14.770 14.113 12 6 yes 2.779 4 4
1 31 GLN QE 28 no 100.0 99.8 0.360 0.361 0.001 5 5 no 0.046 0 0
1 31 GLN QG 26 no 87.0 98.4 0.325 0.331 0.005 5 2 no 0.145 0 0
1 32 PHE QB 21 no 100.0 97.9 0.491 0.502 0.010 6 2 no 0.048 0 0
1 32 PHE QD 8 no 91.3 93.2 33.047 35.463 2.416 10 7 yes 2.441 12 12
1 32 PHE QE 38 no 100.0 100.0 9.832 9.832 0.000 2 2 no 0.000 0 0
1 34 HIS QB 6 no 100.0 95.1 1.029 1.082 0.054 10 2 no 0.270 0 0
1 35 GLY QA 25 no 100.0 99.2 3.520 3.548 0.028 5 1 no 0.197 0 0
1 36 LEU QB 17 no 100.0 98.3 0.109 0.111 0.002 7 0 no 0.110 0 0
1 36 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 22 no 87.0 48.0 0.012 0.026 0.013 5 0 no 0.212 0 0
1 38 GLU QB 30 no 100.0 99.9 0.349 0.349 0.000 3 0 no 0.075 0 0
1 38 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 39 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 16 no 100.0 99.9 3.081 3.083 0.002 7 0 no 0.111 0 0
stop_
save_
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