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 |
|
|
408342 |
1ywj   |
6558 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ywj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 6.727
_Stereo_assign_list.Total_e_high_states 47.081
_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 12 SER QB 32 no 73.3 86.7 0.685 0.791 0.106 7 1 no 0.630 0 4
1 13 MET QB 15 no 100.0 95.1 0.394 0.415 0.020 14 6 no 0.342 0 0
1 13 MET QG 23 yes 100.0 100.0 0.869 0.869 0.000 11 3 no 0.022 0 0
1 14 TRP QB 12 no 100.0 99.7 3.617 3.628 0.012 14 0 no 0.133 0 0
1 16 GLU QB 40 no 60.0 61.7 0.004 0.006 0.002 4 0 no 0.175 0 0
1 16 GLU QG 16 no 33.3 54.6 0.961 1.759 0.799 12 1 yes 1.155 4 14
1 17 HIS QB 20 no 100.0 99.0 0.204 0.206 0.002 11 0 no 0.084 0 0
1 18 LYS QB 34 no 100.0 99.0 0.958 0.967 0.009 7 2 no 0.180 0 0
1 18 LYS QD 41 yes 86.7 76.2 0.598 0.785 0.187 4 1 yes 1.302 1 3
1 18 LYS QE 39 no 66.7 56.1 0.271 0.484 0.212 5 4 yes 1.169 3 7
1 18 LYS QG 14 no 93.3 91.2 5.085 5.576 0.491 14 3 yes 1.556 3 3
1 19 SER QB 26 no 86.7 98.5 0.031 0.032 0.000 10 1 no 0.335 0 0
1 20 PRO QB 28 no 100.0 100.0 1.720 1.720 0.000 10 6 no 0.062 0 0
1 20 PRO QD 11 yes 100.0 97.6 1.009 1.034 0.025 15 11 no 0.207 0 0
1 20 PRO QG 43 yes 100.0 99.9 2.561 2.562 0.001 3 2 no 0.066 0 0
1 21 ASP QB 21 no 53.3 17.6 0.088 0.496 0.409 11 2 yes 1.108 2 7
1 22 GLY QA 27 no 100.0 98.2 1.798 1.831 0.033 10 5 no 0.151 0 0
1 23 ARG QB 22 no 46.7 53.7 0.020 0.037 0.017 11 3 no 0.209 0 0
1 23 ARG QD 17 no 40.0 55.2 0.427 0.775 0.347 12 3 yes 1.482 5 8
1 23 ARG QG 9 no 100.0 99.7 2.633 2.641 0.008 15 5 no 0.170 0 0
1 25 TYR QB 7 no 33.3 61.7 0.031 0.050 0.019 17 2 no 0.555 0 1
1 26 TYR QB 3 no 60.0 49.3 0.532 1.079 0.547 20 3 yes 1.315 9 15
1 27 TYR QB 13 no 93.3 98.9 1.496 1.512 0.016 14 2 no 0.463 0 0
1 28 ASN QB 1 no 100.0 98.3 4.911 4.994 0.083 27 7 no 0.424 0 0
1 28 ASN QD 25 no 86.7 74.4 0.153 0.206 0.053 11 4 no 0.575 0 1
1 30 GLU QB 33 no 80.0 53.1 0.494 0.930 0.437 7 2 yes 1.352 4 5
1 30 GLU QG 38 no 86.7 94.7 0.029 0.030 0.002 5 0 no 0.266 0 0
1 32 LYS QB 19 no 93.3 55.7 0.437 0.785 0.348 12 7 yes 1.248 3 4
1 32 LYS QD 30 no 73.3 20.6 0.090 0.438 0.348 8 4 no 0.889 0 3
1 32 LYS QE 37 no 33.3 76.2 0.262 0.343 0.082 6 5 no 0.920 0 1
1 32 LYS QG 29 no 93.3 72.9 0.068 0.093 0.025 9 4 no 0.437 0 0
1 33 GLN QB 2 no 80.0 56.0 0.080 0.143 0.063 22 7 no 0.424 0 0
1 33 GLN QE 18 no 100.0 98.8 0.076 0.077 0.001 12 6 no 0.102 0 0
1 33 GLN QG 35 no 86.7 94.7 0.030 0.032 0.002 7 5 no 0.211 0 0
1 36 TRP QB 6 no 100.0 67.2 2.184 3.248 1.064 18 2 no 0.245 0 0
1 37 GLU QB 36 no 100.0 99.8 2.640 2.646 0.006 6 0 no 0.163 0 0
1 37 GLU QG 31 yes 80.0 87.0 1.153 1.324 0.172 8 5 no 0.343 0 0
1 38 LYS QB 24 no 80.0 6.7 0.035 0.522 0.487 11 4 no 0.667 0 3
1 38 LYS QD 44 no 60.0 64.7 0.005 0.008 0.003 3 3 no 0.117 0 0
1 38 LYS QE 42 yes 80.0 77.1 0.280 0.363 0.083 4 4 no 0.667 0 3
1 38 LYS QG 10 no 93.3 20.8 0.050 0.240 0.190 15 10 yes 1.560 1 5
1 39 PRO QB 8 yes 100.0 99.9 1.310 1.311 0.001 17 5 no 0.071 0 0
1 39 PRO QD 5 no 100.0 99.9 0.064 0.064 0.000 19 9 no 0.017 0 0
1 39 PRO QG 4 no 53.3 43.3 0.012 0.027 0.016 19 7 no 0.388 0 0
stop_
save_
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