NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469743 |
2aih   |
7078 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aih
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 8.6
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 31.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.990
_Stereo_assign_list.Total_e_high_states 43.352
_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 ASP QB 55 no 85.0 90.4 0.094 0.104 0.010 2 0 no 0.354 0 0
1 3 ASP QB 33 no 60.0 99.7 0.276 0.276 0.001 5 0 no 0.090 0 0
1 5 LYS QB 32 no 55.0 5.0 0.015 0.289 0.275 5 0 yes 0.760 0 14
1 5 LYS QG 42 no 55.0 64.0 0.339 0.531 0.191 4 0 no 0.674 0 3
1 8 CYS QB 48 no 85.0 94.5 0.517 0.547 0.030 3 0 no 0.716 0 1
1 10 ASP QB 16 no 50.0 10.4 0.015 0.143 0.128 7 0 no 0.604 0 1
1 12 CYS QB 26 yes 75.0 42.8 0.203 0.473 0.270 6 0 no 0.677 0 8
1 13 LEU QB 5 no 90.0 43.0 0.354 0.824 0.470 11 5 yes 1.415 2 5
1 13 LEU QD 43 no 90.0 87.7 0.394 0.449 0.055 4 3 no 0.591 0 4
1 14 CYS QB 14 no 95.0 54.1 0.854 1.579 0.726 8 0 yes 0.852 0 20
1 16 ARG QB 50 no 90.0 98.1 0.602 0.614 0.012 3 1 no 0.344 0 0
1 16 ARG QG 49 no 70.0 82.6 0.264 0.319 0.056 3 1 no 0.546 0 2
1 17 SER QB 41 no 55.0 35.9 0.065 0.182 0.117 4 0 no 0.682 0 8
1 18 GLN QB 47 no 60.0 65.9 0.034 0.051 0.017 3 0 no 0.351 0 0
1 20 PRO QB 54 no 90.0 90.9 0.196 0.216 0.020 2 0 no 0.187 0 0
1 22 CYS QB 13 no 60.0 21.9 0.158 0.722 0.564 8 0 yes 0.831 0 25
1 23 ARG QB 31 no 80.0 90.2 0.634 0.703 0.069 5 0 no 0.915 0 1
1 23 ARG QG 40 no 60.0 16.6 0.090 0.540 0.450 4 0 yes 1.048 1 20
1 25 VAL QG 4 no 100.0 93.0 9.245 9.944 0.699 11 2 yes 1.440 3 12
1 27 VAL QG 12 no 80.0 20.5 0.129 0.632 0.502 8 0 yes 1.355 2 13
1 28 ARG QB 11 no 80.0 47.8 0.627 1.311 0.685 8 0 yes 1.638 5 14
1 28 ARG QD 46 no 65.0 36.8 0.183 0.499 0.315 3 0 yes 1.093 1 8
1 29 GLU QB 25 no 100.0 72.3 0.536 0.741 0.205 6 0 no 0.621 0 4
1 31 CYS QB 45 no 70.0 73.2 0.156 0.213 0.057 3 0 no 0.457 0 0
1 32 HIS QB 1 no 90.0 27.5 0.649 2.358 1.709 13 0 yes 1.982 2 38
1 35 CYS QB 39 no 25.0 8.4 0.006 0.069 0.063 4 0 no 0.403 0 0
1 36 ASP QB 53 no 55.0 30.0 0.052 0.175 0.123 2 0 no 0.609 0 3
1 37 LYS QB 19 no 80.0 70.6 1.091 1.546 0.455 7 2 yes 1.000 1 21
1 37 LYS QG 18 no 70.0 17.9 0.114 0.637 0.523 7 2 yes 1.206 5 14
1 38 CYS QB 38 no 95.0 2.8 0.003 0.125 0.121 4 0 no 0.610 0 6
1 39 VAL QG 3 no 70.0 31.5 0.317 1.007 0.690 12 0 no 0.765 0 20
1 40 CYS QB 15 yes 90.0 89.2 0.322 0.361 0.039 7 0 no 0.317 0 0
1 42 TYR QB 7 yes 95.0 39.5 0.328 0.830 0.502 10 0 yes 0.658 0 12
1 43 SER QB 30 no 100.0 85.8 1.188 1.384 0.197 5 0 no 0.650 0 1
1 44 ASN QB 8 no 70.0 16.1 0.050 0.311 0.260 10 5 no 0.630 0 4
1 44 ASN QD 35 no 65.0 47.1 0.212 0.450 0.238 5 5 no 0.630 0 4
1 45 PRO QG 57 no 90.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 46 PRO QB 52 no 90.0 66.3 0.034 0.051 0.017 2 0 no 0.419 0 0
1 46 PRO QG 56 no 100.0 100.0 0.053 0.053 0.000 1 0 no 0.774 0 2
1 47 GLN QB 9 no 100.0 90.0 1.305 1.450 0.145 9 6 no 0.563 0 1
1 47 GLN QE 21 no 90.0 79.2 0.838 1.058 0.220 7 6 no 0.620 0 6
1 48 CYS QB 10 no 95.0 83.6 0.380 0.454 0.075 8 0 no 0.434 0 0
1 49 GLN QB 20 no 90.0 80.9 1.048 1.295 0.248 7 4 yes 1.125 1 5
1 49 GLN QE 34 no 70.0 28.9 0.131 0.454 0.323 5 4 yes 0.879 0 24
1 50 CYS QB 29 no 65.0 22.6 0.056 0.250 0.193 5 0 no 0.571 0 5
1 51 TYR QB 6 no 100.0 66.4 1.236 1.862 0.626 10 0 no 0.692 0 10
1 52 ASP QB 37 no 40.0 18.2 0.015 0.084 0.069 4 0 no 0.358 0 0
1 55 LYS QB 28 yes 80.0 47.3 0.250 0.528 0.278 5 0 no 0.910 0 6
1 57 CYS QB 24 no 50.0 52.4 0.097 0.185 0.088 6 0 no 0.461 0 0
1 58 TYR QB 2 no 90.0 50.2 0.476 0.948 0.472 12 0 yes 1.547 2 5
1 59 LYS QB 23 no 100.0 88.7 0.448 0.505 0.057 6 0 no 0.268 0 0
1 59 LYS QG 51 no 90.0 55.9 0.157 0.282 0.124 2 0 no 0.613 0 1
1 62 HIS QB 22 yes 80.0 25.2 0.128 0.509 0.381 6 0 no 0.894 0 11
1 63 ASN QB 17 no 100.0 90.7 1.335 1.472 0.137 7 1 no 0.656 0 4
1 63 ASN QD 58 no 100.0 100.0 0.023 0.023 0.000 1 1 no 0.656 0 1
1 65 GLU QB 27 no 30.0 1.1 0.003 0.295 0.292 5 0 yes 1.068 1 7
1 66 ILE QG 36 no 50.0 4.5 0.007 0.160 0.153 4 0 no 0.526 0 3
1 67 GLU QB 44 no 75.0 3.6 0.009 0.257 0.248 3 0 yes 1.084 1 8
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 8:11:46 AM GMT (wattos1)