NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374345 |
1eci   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1eci
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 32.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.924
_Stereo_assign_list.Total_e_high_states 83.372
_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 2 VAL QG 62 no 100.0 38.5 0.686 1.779 1.093 4 0 yes 0.964 0 20
1 3 ILE QG 28 no 50.0 3.0 0.007 0.241 0.234 12 0 no 0.501 0 1
1 4 PRO QD 33 no 100.0 60.1 0.834 1.387 0.554 12 8 yes 0.869 0 19
1 4 PRO QG 32 no 100.0 6.6 0.111 1.686 1.575 12 6 yes 0.983 0 40
1 5 LYS QB 50 no 90.0 97.7 0.004 0.004 0.000 8 0 no 0.135 0 0
1 5 LYS QG 55 no 100.0 100.0 0.104 0.104 0.000 6 0 no 0.000 0 0
1 7 ILE QG 13 no 100.0 100.0 0.098 0.098 0.000 18 2 no 0.000 0 0
1 8 TRP QB 26 no 100.0 99.9 2.633 2.637 0.003 14 0 no 0.187 0 0
1 9 GLU QB 23 no 80.0 100.0 0.006 0.006 0.000 16 6 no 0.000 0 0
1 9 GLU QG 48 no 35.0 35.4 0.009 0.025 0.016 10 6 no 0.297 0 0
1 11 VAL QG 1 no 100.0 76.4 3.273 4.281 1.008 36 6 yes 1.007 1 31
1 12 CYS QB 46 no 100.0 38.7 1.292 3.343 2.050 10 4 no 0.783 0 1
1 13 PRO QB 24 yes 100.0 88.7 0.391 0.441 0.050 16 8 no 0.227 0 0
1 13 PRO QD 5 no 100.0 62.9 0.960 1.526 0.566 24 14 no 0.488 0 0
1 13 PRO QG 16 no 100.0 57.4 0.107 0.187 0.080 18 12 no 0.181 0 0
1 15 VAL QG 40 no 100.0 96.5 3.824 3.964 0.140 10 0 no 0.925 0 4
1 16 GLU QB 45 no 100.0 100.0 1.525 1.525 0.000 10 4 no 0.000 0 0
1 17 PRO QB 30 no 25.0 100.0 0.007 0.007 0.000 12 2 no 0.000 0 0
1 17 PRO QD 4 yes 100.0 62.3 0.169 0.271 0.102 24 14 no 0.466 0 0
1 17 PRO QG 15 no 100.0 31.3 0.537 1.715 1.178 18 8 yes 1.077 20 20
1 18 TRP QB 6 no 95.0 78.7 0.124 0.157 0.034 22 0 no 0.449 0 0
1 21 LYS QB 14 no 95.0 70.2 0.718 1.022 0.304 18 4 no 0.645 0 2
1 21 LYS QG 51 no 100.0 100.0 0.312 0.312 0.000 8 4 no 0.000 0 0
1 22 CYS QB 20 no 90.0 33.2 0.504 1.521 1.016 16 0 yes 1.591 3 24
1 24 GLY QA 42 no 100.0 70.5 2.535 3.593 1.058 10 2 yes 1.452 5 15
1 25 ASP QB 54 no 100.0 100.0 0.809 0.809 0.000 6 0 no 0.000 0 0
1 26 ILE QG 39 no 100.0 100.0 0.682 0.682 0.000 10 0 no 0.000 0 0
1 29 TYR QB 19 no 100.0 57.4 0.125 0.217 0.092 16 0 no 0.336 0 0
1 30 ILE QG 10 no 70.0 25.9 0.259 1.000 0.741 20 0 yes 1.184 6 23
1 31 LYS QD 47 no 85.0 45.2 0.386 0.854 0.468 10 6 yes 1.455 2 12
1 31 LYS QE 25 no 35.0 15.6 1.020 6.549 5.528 15 6 yes 4.091 26 46
1 32 ARG QG 18 no 95.0 76.4 2.737 3.585 0.847 16 0 yes 1.649 2 23
1 33 GLU QB 9 no 100.0 79.9 0.168 0.211 0.042 22 8 no 0.297 0 0
1 33 GLU QG 8 no 90.0 19.1 0.322 1.683 1.361 22 8 yes 1.081 8 34
1 34 CYS QB 38 no 95.0 85.7 1.410 1.645 0.235 10 0 yes 1.215 1 2
1 35 GLY QA 53 no 100.0 99.9 0.332 0.332 0.000 6 0 no 0.032 0 0
1 36 LYS QB 49 no 100.0 99.4 0.200 0.201 0.001 8 0 no 0.109 0 0
1 37 LEU QB 57 no 85.0 55.3 0.153 0.277 0.124 6 2 no 0.593 0 6
1 37 LEU QD 31 no 65.0 58.1 2.470 4.254 1.784 12 4 yes 2.992 23 31
2 1 TRP QB 44 no 50.0 18.1 0.230 1.275 1.045 10 4 no 0.797 0 4
2 2 SER QB 52 no 40.0 20.1 0.018 0.091 0.073 6 0 no 0.425 0 0
2 4 ILE QG 37 no 85.0 37.4 0.002 0.004 0.003 10 0 no 0.197 0 0
2 5 VAL QG 2 no 100.0 63.7 3.866 6.066 2.199 30 8 yes 2.222 19 40
2 7 LEU QB 36 yes 100.0 100.0 0.133 0.133 0.000 10 0 no 0.000 0 0
2 9 ILE QG 12 no 65.0 11.2 0.056 0.501 0.445 18 2 yes 1.502 1 20
2 10 CYS QB 41 no 100.0 87.9 1.174 1.336 0.161 10 2 no 0.975 0 4
2 11 PRO QD 27 yes 100.0 89.2 0.247 0.278 0.030 14 4 no 0.181 0 0
2 11 PRO QG 58 no 100.0 92.5 0.090 0.097 0.007 6 4 no 0.096 0 0
2 13 LEU QB 22 no 100.0 96.8 1.759 1.817 0.059 16 4 no 0.703 0 3
2 13 LEU QD 7 yes 85.0 55.2 0.670 1.212 0.543 22 6 yes 1.505 3 12
2 15 SER QB 61 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
2 16 MET QB 3 yes 95.0 25.1 0.648 2.587 1.939 24 0 yes 1.272 20 41
2 18 LYS QB 60 no 100.0 94.2 1.589 1.687 0.098 4 0 no 0.391 0 0
2 19 LYS QB 35 no 100.0 79.8 0.370 0.463 0.094 10 0 no 0.558 0 5
2 19 LYS QG 64 no 85.0 52.0 1.846 3.551 1.705 4 2 yes 1.230 16 26
2 21 GLU QB 11 no 100.0 86.1 4.015 4.660 0.646 18 2 yes 1.069 2 16
2 21 GLU QG 56 no 85.0 57.3 0.044 0.078 0.033 6 2 no 0.420 0 0
2 22 GLY QA 59 no 80.0 49.4 0.013 0.026 0.013 4 0 no 0.193 0 0
2 24 ILE QG 17 no 95.0 99.7 0.012 0.012 0.000 16 0 no 0.485 0 0
2 27 MET QB 43 no 100.0 98.9 0.413 0.418 0.005 10 4 no 0.136 0 0
2 27 MET QG 21 no 50.0 5.8 0.040 0.688 0.648 16 4 yes 1.140 1 23
2 29 LYS QB 34 no 85.0 90.0 0.635 0.706 0.071 10 0 no 0.593 0 1
2 31 LYS QB 29 no 35.0 11.0 0.082 0.746 0.663 12 2 no 0.722 0 6
2 32 CYS QB 63 no 75.0 80.2 0.646 0.805 0.159 4 2 no 0.975 0 4
stop_
save_
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