NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450459 |
2rly   |
11007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rly
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 15.8
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 87.7
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 5764.190
_Stereo_assign_list.Total_e_high_states 6039.747
_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 57 no 50.0 5.2 1.070 20.488 19.418 2 0 yes 3.753 16 16
1 5 VAL QG 41 no 37.5 2.5 2.135 85.797 83.662 10 2 yes 3.947 64 64
1 6 SER QB 24 no 62.5 0.0 0.000 125.707 125.707 16 0 yes 4.133 96 108
1 7 GLU QB 28 no 87.5 0.0 0.000 130.863 130.863 16 4 yes 3.678 128 128
1 7 GLU QG 49 yes 75.0 10.8 8.600 79.600 71.000 8 4 yes 3.778 64 64
1 8 TRP QB 4 no 25.0 0.0 0.000 192.806 192.806 28 8 yes 3.851 218 224
1 10 GLU QB 48 no 100.0 10.5 7.330 69.989 62.659 8 2 yes 3.530 64 64
1 10 GLU QG 51 no 100.0 10.7 6.941 64.807 57.867 6 2 yes 3.971 48 48
1 11 TYR QB 2 no 87.5 0.0 0.000 195.062 195.062 28 0 yes 3.546 224 224
1 12 LYS QB 19 no 12.5 0.0 0.000 165.525 165.525 20 8 yes 3.694 160 160
1 12 LYS QD 53 no 100.0 19.6 11.582 59.045 47.464 6 6 yes 3.736 48 48
1 12 LYS QG 35 no 87.5 10.7 10.836 101.139 90.303 12 6 yes 3.777 96 96
1 15 ASP QB 40 no 62.5 1.7 1.491 87.610 86.119 10 0 yes 3.516 80 80
1 16 GLY QA 47 no 87.5 0.0 0.000 72.648 72.648 8 0 yes 3.595 64 64
1 17 LYS QB 8 no 50.0 2.2 3.837 175.878 172.041 26 4 yes 3.643 182 204
1 17 LYS QD 56 no 62.5 11.2 4.233 37.841 33.607 4 4 yes 3.628 32 32
1 17 LYS QG 27 no 75.0 2.7 2.796 105.492 102.696 16 4 yes 3.982 114 124
1 19 TYR QB 7 no 100.0 0.2 0.391 177.478 177.088 26 0 yes 3.598 192 194
1 20 TYR QB 29 no 100.0 15.1 13.466 89.410 75.944 14 0 yes 3.548 88 96
1 21 TYR QB 21 yes 100.0 25.2 37.807 150.099 112.293 18 0 yes 3.646 142 144
1 22 ASN QB 20 no 62.5 5.6 7.368 132.465 125.097 18 0 yes 4.228 142 144
1 23 ASN QB 12 no 87.5 3.3 5.311 163.114 157.802 24 8 yes 3.721 164 170
1 23 ASN QD 37 no 87.5 0.0 0.000 78.371 78.371 12 8 yes 3.745 96 96
1 24 ARG QB 6 yes 87.5 2.1 5.653 267.386 261.733 28 14 yes 4.273 224 224
1 24 ARG QD 13 no 25.0 0.0 0.000 202.649 202.649 24 16 yes 3.757 188 190
1 24 ARG QG 10 no 87.5 2.0 4.597 226.857 222.260 26 14 yes 4.042 208 208
1 26 LEU QB 18 no 62.5 1.9 3.328 173.570 170.242 20 8 yes 3.794 150 154
1 26 LEU QD 9 no 50.0 0.7 1.649 220.700 219.051 26 8 yes 4.177 182 188
1 27 GLU QB 15 no 50.0 0.2 0.278 163.265 162.987 22 6 yes 3.753 148 160
1 27 GLU QG 11 yes 100.0 11.7 18.681 160.014 141.333 24 6 yes 3.869 158 166
1 28 SER QB 17 no 25.0 2.5 2.911 117.042 114.131 20 4 yes 3.475 124 124
1 30 TRP QB 16 no 87.5 0.0 0.000 175.800 175.800 20 0 yes 3.849 160 160
1 31 GLU QB 23 yes 75.0 2.0 2.457 124.929 122.473 16 0 yes 4.007 110 128
1 31 GLU QG 39 no 62.5 11.3 4.831 42.677 37.846 10 0 yes 3.922 50 58
1 32 LYS QB 34 no 75.0 5.4 6.237 114.915 108.679 12 4 yes 3.639 96 96
1 32 LYS QD 55 no 50.0 0.3 0.129 38.654 38.525 4 4 yes 3.728 32 32
1 32 LYS QG 33 no 62.5 6.2 5.779 93.492 87.712 12 4 yes 3.864 86 92
1 33 PRO QB 3 no 100.0 7.4 15.919 213.807 197.888 28 8 yes 3.734 188 204
1 33 PRO QD 42 no 37.5 0.0 0.009 117.014 117.005 10 8 yes 3.993 80 80
1 33 PRO QG 1 yes 100.0 6.4 17.946 281.948 264.002 38 16 yes 4.110 276 284
1 34 GLN QB 32 no 50.0 4.6 5.404 118.170 112.766 12 4 yes 3.627 96 96
1 34 GLN QE 52 yes 75.0 4.8 1.790 37.156 35.367 6 4 yes 3.760 42 42
1 34 GLN QG 36 no 62.5 6.6 6.782 102.918 96.136 12 8 yes 3.933 96 96
1 35 GLU QB 38 no 100.0 12.3 8.394 67.973 59.579 10 0 yes 3.421 78 80
1 35 GLU QG 50 no 62.5 22.3 5.897 26.437 20.540 6 0 yes 4.107 32 44
1 36 LEU QB 26 yes 87.5 7.0 6.796 97.723 90.927 16 4 yes 3.772 80 106
1 36 LEU QD 5 yes 87.5 11.9 22.780 191.694 168.914 28 14 yes 4.050 184 204
1 37 LYS QB 46 no 87.5 0.0 0.000 73.324 73.324 8 0 yes 3.473 64 64
1 37 LYS QG 54 no 75.0 8.5 2.083 24.614 22.531 4 0 yes 3.560 30 32
2 3 PRO QB 45 no 100.0 0.0 0.000 0.033 0.033 8 0 no 0.171 0 0
2 4 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 4 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 4 PRO QG 22 no 100.0 0.0 0.000 0.016 0.016 16 0 no 0.111 0 0
2 6 LEU QB 31 no 100.0 0.0 0.000 0.138 0.138 12 0 no 0.315 0 0
2 6 LEU QD 14 no 100.0 67.9 0.029 0.042 0.014 22 0 no 0.180 0 0
2 7 PRO QD 30 no 25.0 0.0 0.000 3.163 3.163 12 0 yes 1.284 16 16
2 7 PRO QG 25 no 37.5 1.0 0.004 0.391 0.387 16 4 no 0.444 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:14:18 PM GMT (wattos1)