NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570763 |
2mhw   |
19658 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 31.7
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 39.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 38.118
_Stereo_assign_list.Total_e_high_states 232.485
_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 GLY QA 40 no 90.0 72.8 0.029 0.040 0.011 2 1 no 0.547 0 1
1 2 ILE QG 39 no 50.0 80.4 0.545 0.677 0.132 2 1 no 0.479 0 0
1 3 GLY QA 32 yes 100.0 97.9 0.863 0.882 0.019 4 0 no 0.183 0 0
1 4 GLY QA 31 no 100.0 86.5 0.031 0.035 0.005 4 0 no 0.227 0 0
1 5 VAL QG 6 no 100.0 98.9 12.560 12.704 0.145 15 3 no 0.547 0 1
1 6 LEU QB 30 no 100.0 96.4 0.097 0.101 0.004 4 0 no 0.390 0 0
1 6 LEU QD 24 no 100.0 99.7 4.760 4.774 0.014 5 0 no 0.168 0 0
1 7 LEU QB 27 no 100.0 88.0 1.234 1.402 0.168 5 2 no 0.720 0 3
1 7 LEU QD 12 no 100.0 93.3 4.745 5.088 0.343 9 2 no 0.720 0 4
1 8 SER QB 36 yes 90.0 45.8 0.485 1.058 0.573 4 3 no 0.514 0 1
1 10 GLY QA 13 no 100.0 63.9 2.786 4.362 1.576 9 3 yes 0.808 0 6
1 11 LYS QB 16 yes 100.0 81.9 7.560 9.231 1.671 8 4 yes 1.143 6 10
1 11 LYS QD 21 no 60.0 28.3 0.938 3.321 2.383 6 3 yes 1.588 12 20
1 11 LYS QE 19 yes 80.0 45.0 1.214 2.696 1.482 7 4 yes 1.894 6 7
1 11 LYS QG 22 no 60.0 21.3 0.182 0.855 0.672 6 4 no 0.514 0 1
1 14 LEU QB 41 yes 90.0 88.7 0.491 0.554 0.063 1 0 no 0.793 0 1
1 14 LEU QD 28 no 90.0 79.4 4.690 5.907 1.217 5 3 yes 2.020 2 2
1 15 LYS QB 26 yes 100.0 99.4 2.082 2.095 0.013 5 2 no 0.098 0 0
1 15 LYS QD 37 no 70.0 56.2 0.718 1.277 0.560 3 1 yes 1.063 4 14
1 15 LYS QE 38 no 50.0 59.4 0.118 0.199 0.081 2 1 no 0.695 0 2
1 15 LYS QG 18 yes 100.0 81.6 4.049 4.963 0.914 7 4 yes 1.853 1 2
1 16 GLY QA 15 yes 100.0 76.5 4.919 6.428 1.509 8 4 yes 1.073 1 6
1 17 LEU QB 25 yes 100.0 99.5 6.590 6.625 0.035 5 1 no 0.182 0 0
1 17 LEU QD 20 no 60.0 2.0 0.132 6.468 6.336 6 1 yes 2.388 12 16
1 19 LYS QB 14 no 90.0 66.3 1.975 2.979 1.004 8 4 yes 1.761 2 9
1 19 LYS QD 35 no 100.0 54.8 1.707 3.115 1.409 4 3 yes 2.134 2 3
1 19 LYS QE 29 no 40.0 36.5 0.513 1.403 0.891 5 4 yes 1.204 1 5
1 19 LYS QG 34 no 80.0 77.2 1.503 1.948 0.445 4 3 yes 1.181 2 3
1 20 VAL QG 2 no 100.0 94.2 32.918 34.937 2.018 24 13 yes 1.508 1 1
1 21 LEU QB 17 yes 100.0 99.2 4.648 4.688 0.040 7 4 no 0.289 0 0
1 21 LEU QD 10 no 100.0 98.4 7.081 7.193 0.113 10 7 no 0.245 0 0
1 23 GLU QB 3 no 100.0 57.2 6.012 10.508 4.496 23 13 yes 2.774 2 2
1 23 GLU QG 1 no 100.0 49.3 6.296 12.778 6.481 25 13 no 0.600 0 3
1 24 LYS QB 8 no 100.0 94.5 2.636 2.789 0.153 12 8 no 0.370 0 0
1 24 LYS QD 23 yes 90.0 95.4 4.543 4.763 0.220 6 5 yes 1.234 1 2
1 24 LYS QE 33 no 70.0 13.1 0.030 0.227 0.198 4 2 no 0.686 0 3
1 24 LYS QG 4 yes 100.0 97.5 8.722 8.945 0.223 18 10 no 0.686 0 4
1 25 TYR QB 5 yes 100.0 89.7 1.889 2.107 0.218 17 10 no 0.370 0 0
1 25 TYR QD 9 no 100.0 99.8 34.295 34.363 0.068 12 10 no 0.352 0 0
1 25 TYR QE 7 no 100.0 99.1 17.713 17.868 0.155 13 8 no 0.239 0 0
1 27 ASN QB 11 no 70.0 51.7 0.068 0.132 0.064 9 2 no 0.352 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:06:17 PM GMT (wattos1)