NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
471882 |
2xa6   |
16969 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2xa6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 20
_Stereo_assign_list.Total_e_low_states 0.942
_Stereo_assign_list.Total_e_high_states 479.433
_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 5 PRO QD 90 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.159 0 0
1 6 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 88 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.277 0 0
1 7 ASN QD 78 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.094 0 0
1 8 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 26 no 100.0 99.7 3.463 3.472 0.009 16 5 no 0.260 0 0
1 10 LEU QB 28 no 100.0 100.0 3.205 3.205 0.001 16 7 no 0.059 0 0
1 10 LEU QD 8 no 100.0 99.8 25.837 25.883 0.046 41 16 no 0.747 0 1
1 11 PRO QB 77 no 100.0 99.4 2.091 2.103 0.012 4 2 no 0.487 0 0
1 11 PRO QG 60 no 100.0 98.9 4.563 4.613 0.050 10 1 no 0.774 0 1
1 12 GLU QB 42 no 100.0 99.5 1.565 1.572 0.007 13 2 no 0.163 0 0
1 12 GLU QG 48 no 95.0 98.0 2.178 2.223 0.045 12 2 no 0.774 0 1
1 13 LEU QB 24 no 100.0 98.9 0.387 0.392 0.004 17 4 no 0.082 0 0
1 13 LEU QD 2 no 100.0 100.0 57.458 57.466 0.008 73 30 no 0.143 0 0
1 14 MET QB 23 no 95.0 96.4 2.811 2.916 0.105 17 4 no 0.809 0 3
1 16 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.052 0 0
1 16 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 17 LYS QB 38 no 100.0 99.9 1.926 1.927 0.001 14 4 no 0.062 0 0
1 17 LYS QD 56 no 100.0 99.8 1.543 1.546 0.003 11 3 no 0.105 0 0
1 17 LYS QG 46 no 100.0 99.9 2.838 2.842 0.004 12 0 no 0.099 0 0
1 19 SER QB 44 no 100.0 99.6 1.345 1.351 0.006 13 4 no 0.097 0 0
1 20 LEU QB 18 no 100.0 99.9 5.198 5.204 0.006 19 7 no 0.097 0 0
1 20 LEU QD 4 no 100.0 99.9 53.450 53.521 0.071 59 22 no 0.306 0 0
1 21 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.021 0 0
1 22 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 SER QB 73 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 24 PHE QB 14 no 100.0 99.9 1.188 1.189 0.001 24 8 no 0.058 0 0
1 26 HIS QB 12 no 100.0 97.6 0.392 0.401 0.009 27 9 no 0.107 0 0
1 28 MET QG 40 no 100.0 99.6 2.722 2.732 0.010 14 5 no 0.130 0 0
1 29 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 29 GLN QG 54 no 100.0 99.7 1.820 1.825 0.006 11 0 no 0.111 0 0
1 30 LEU QB 58 no 100.0 100.0 3.832 3.833 0.001 11 4 no 0.166 0 0
1 30 LEU QD 10 no 100.0 100.0 25.617 25.621 0.004 35 10 no 0.216 0 0
1 31 LEU QB 16 no 100.0 99.7 2.629 2.637 0.007 21 8 no 0.105 0 0
1 31 LEU QD 6 no 100.0 99.9 25.883 25.898 0.015 56 25 no 0.116 0 0
1 34 GLU QB 62 no 100.0 98.7 0.653 0.662 0.008 9 4 no 0.120 0 0
1 34 GLU QG 30 no 100.0 99.7 1.372 1.375 0.004 15 5 no 0.083 0 0
1 35 ILE QG 32 no 100.0 100.0 1.265 1.265 0.000 15 6 no 0.021 0 0
1 36 GLU QB 72 no 100.0 99.8 0.461 0.462 0.001 6 0 no 0.068 0 0
1 36 GLU QG 53 no 100.0 100.0 0.264 0.264 0.000 11 0 no 0.000 0 0
1 38 ILE QG 20 no 100.0 99.3 0.864 0.870 0.006 18 4 no 0.078 0 0
1 39 GLN QB 66 no 100.0 99.6 0.567 0.570 0.002 8 2 no 0.098 0 0
1 39 GLN QE 68 no 0.0 0.0 0.000 0.000 0.000 8 6 no 0.051 0 0
1 39 GLN QG 65 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.071 0 0
1 40 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 PRO QD 84 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.156 0 0
2 6 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 GLU QG 82 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.278 0 0
2 7 ASN QD 76 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.094 0 0
2 8 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 TYR QB 25 no 100.0 99.7 3.464 3.473 0.009 16 5 no 0.269 0 0
2 10 LEU QB 27 no 100.0 100.0 3.205 3.205 0.000 16 7 no 0.050 0 0
2 10 LEU QD 7 no 100.0 99.8 25.863 25.909 0.046 41 16 no 0.746 0 1
2 11 PRO QB 75 no 100.0 99.5 2.084 2.095 0.011 4 2 no 0.476 0 0
2 11 PRO QG 59 no 100.0 98.9 4.563 4.612 0.049 10 1 no 0.771 0 1
2 12 GLU QB 41 no 100.0 99.5 1.566 1.574 0.007 13 2 no 0.169 0 0
2 12 GLU QG 47 no 95.0 98.0 2.175 2.219 0.044 12 2 no 0.771 0 1
2 13 LEU QB 22 no 100.0 99.0 0.388 0.392 0.004 17 4 no 0.083 0 0
2 13 LEU QD 1 no 100.0 100.0 57.329 57.337 0.008 73 30 no 0.166 0 0
2 14 MET QB 21 no 95.0 96.4 2.811 2.915 0.105 17 4 no 0.810 0 3
2 16 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.039 0 0
2 16 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.036 0 0
2 17 LYS QB 36 no 100.0 99.9 1.921 1.923 0.001 14 4 no 0.064 0 0
2 17 LYS QD 55 no 100.0 99.8 1.538 1.541 0.003 11 3 no 0.105 0 0
2 17 LYS QG 45 no 100.0 99.9 2.833 2.837 0.004 12 0 no 0.100 0 0
2 19 SER QB 43 no 100.0 99.5 1.347 1.353 0.006 13 4 no 0.104 0 0
2 20 LEU QB 17 no 100.0 99.9 5.198 5.205 0.006 19 7 no 0.104 0 0
2 20 LEU QD 3 no 100.0 99.9 53.342 53.413 0.072 59 22 no 0.307 0 0
2 21 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0
2 22 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 23 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
2 24 PHE QB 13 no 100.0 99.9 1.192 1.193 0.001 24 8 no 0.072 0 0
2 26 HIS QB 11 no 100.0 97.7 0.398 0.407 0.009 27 9 no 0.106 0 0
2 28 MET QG 39 no 100.0 99.6 2.727 2.737 0.010 14 5 no 0.126 0 0
2 29 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
2 29 GLN QG 52 no 100.0 99.7 1.818 1.824 0.006 11 0 no 0.110 0 0
2 30 LEU QB 57 no 100.0 100.0 3.827 3.828 0.001 11 4 no 0.163 0 0
2 30 LEU QD 9 no 100.0 100.0 25.522 25.526 0.005 35 9 no 0.219 0 0
2 31 LEU QB 15 no 100.0 99.7 2.634 2.640 0.007 21 8 no 0.105 0 0
2 31 LEU QD 5 no 100.0 99.9 25.920 25.935 0.015 56 25 no 0.100 0 0
2 34 GLU QB 61 no 100.0 98.7 0.655 0.663 0.008 10 5 no 0.117 0 0
2 34 GLU QG 29 no 100.0 99.7 1.375 1.379 0.004 15 5 no 0.091 0 0
2 35 ILE QG 31 no 100.0 100.0 1.262 1.262 0.000 15 6 no 0.010 0 0
2 36 GLU QB 69 no 100.0 99.8 0.458 0.459 0.001 6 0 no 0.069 0 0
2 36 GLU QG 51 no 100.0 100.0 0.264 0.264 0.000 11 0 no 0.000 0 0
2 38 ILE QG 19 no 100.0 99.3 0.863 0.869 0.006 18 4 no 0.083 0 0
2 39 GLN QB 64 no 100.0 99.6 0.570 0.572 0.002 8 2 no 0.101 0 0
2 39 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.055 0 0
2 39 GLN QG 63 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.068 0 0
2 40 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 7:00:50 PM GMT (wattos1)