NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560139 |
2m51   |
19033 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m51
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 28.0
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 24.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 47.141
_Stereo_assign_list.Total_e_high_states 227.110
_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 3 ARG QD 38 no 70.0 26.4 0.256 0.970 0.714 10 3 yes 1.410 6 7
1 4 ARG QD 26 no 45.0 53.1 0.798 1.501 0.704 12 0 yes 1.569 5 12
1 4 ARG QG 79 no 85.0 83.3 0.086 0.104 0.017 3 0 no 0.854 0 4
1 5 VAL QG 8 yes 100.0 99.9 33.272 33.301 0.029 23 7 no 0.118 0 0
1 6 ARG QB 18 no 100.0 98.0 1.305 1.332 0.027 15 4 no 0.096 0 0
1 9 LEU QB 47 yes 95.0 89.1 0.389 0.436 0.047 9 7 no 0.875 0 1
1 9 LEU QD 23 no 95.0 96.1 4.347 4.525 0.177 13 8 yes 1.122 1 1
1 10 PRO QB 54 no 95.0 7.0 0.151 2.153 2.002 8 2 no 0.071 0 0
1 10 PRO QD 10 no 100.0 86.0 1.762 2.049 0.287 18 11 yes 1.339 1 2
1 10 PRO QG 82 no 85.0 90.8 0.073 0.080 0.007 2 0 no 0.365 0 0
1 11 TYR QB 64 no 95.0 100.0 0.555 0.556 0.000 6 0 no 0.061 0 0
1 13 LYS QB 40 no 95.0 96.1 0.495 0.515 0.020 10 4 no 0.508 0 1
1 13 LYS QD 66 no 95.0 82.9 0.095 0.115 0.020 6 1 no 0.998 0 3
1 13 LYS QE 45 no 65.0 42.7 0.725 1.698 0.973 9 2 yes 1.574 7 18
1 13 LYS QG 75 no 35.0 91.5 0.013 0.014 0.001 4 1 no 0.024 0 0
1 14 VAL QG 39 no 75.0 65.5 2.026 3.094 1.068 10 4 yes 1.832 7 14
1 15 PRO QB 77 no 100.0 80.4 0.459 0.571 0.112 4 2 no 0.000 0 0
1 15 PRO QD 61 no 50.0 23.7 0.087 0.368 0.281 7 3 no 0.064 0 0
1 15 PRO QG 80 no 75.0 29.0 0.058 0.201 0.143 3 1 no 0.087 0 0
1 16 ASP QB 37 no 95.0 82.9 0.613 0.740 0.127 10 2 yes 1.426 1 1
1 18 ASP QB 20 yes 100.0 87.1 1.899 2.181 0.282 14 3 no 0.074 0 0
1 19 GLU QB 28 yes 100.0 99.9 0.560 0.561 0.001 12 3 no 0.078 0 0
1 20 ILE QG 51 no 90.0 86.1 0.078 0.091 0.013 8 0 no 0.752 0 2
1 21 SER QB 63 yes 80.0 90.3 0.148 0.164 0.016 6 0 no 0.360 0 0
1 22 PHE QB 30 yes 85.0 86.7 1.134 1.308 0.174 12 6 yes 1.419 1 3
1 23 LEU QB 73 no 95.0 100.0 0.057 0.057 0.000 5 2 no 0.000 0 0
1 23 LEU QD 16 no 45.0 9.2 0.790 8.604 7.814 16 6 yes 2.722 55 78
1 24 LYS QB 34 no 100.0 99.9 0.274 0.274 0.000 11 4 no 0.069 0 0
1 24 LYS QD 67 no 30.0 81.0 0.001 0.001 0.000 6 2 no 0.049 0 0
1 24 LYS QG 25 no 65.0 100.0 0.017 0.017 0.000 12 0 no 0.000 0 0
1 25 GLY QA 81 no 100.0 99.9 0.825 0.826 0.001 2 0 no 0.082 0 0
1 26 ASP QB 12 no 90.0 80.6 0.255 0.317 0.061 17 5 no 0.634 0 2
1 27 MET QB 50 no 85.0 70.3 0.213 0.303 0.090 8 0 no 0.769 0 2
1 27 MET QG 43 no 65.0 77.9 0.149 0.191 0.042 9 1 no 0.688 0 1
1 28 PHE QB 9 no 100.0 99.7 2.316 2.322 0.006 19 5 no 0.106 0 0
1 29 ILE QG 24 no 100.0 100.0 1.306 1.306 0.000 12 0 no 0.068 0 0
1 30 VAL QG 6 no 65.0 31.6 6.227 19.690 13.463 26 6 yes 2.468 84 118
1 31 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 ASN QB 14 no 100.0 97.4 1.298 1.332 0.034 17 7 no 0.159 0 0
1 32 ASN QD 41 no 95.0 77.7 0.011 0.014 0.003 10 5 no 0.265 0 0
1 33 GLU QB 60 yes 95.0 39.2 1.433 3.653 2.221 7 2 yes 1.298 1 2
1 34 LEU QB 46 no 45.0 99.2 0.025 0.025 0.000 9 4 no 0.060 0 0
1 34 LEU QD 4 yes 100.0 92.7 9.492 10.245 0.752 28 14 no 0.265 0 0
1 35 GLU QB 72 no 95.0 24.4 0.256 1.052 0.795 5 2 no 0.089 0 0
1 35 GLU QG 78 no 35.0 5.4 0.031 0.578 0.546 3 0 yes 1.131 2 15
1 36 ASP QB 53 no 80.0 66.0 2.705 4.099 1.394 8 2 yes 1.767 11 15
1 37 GLY QA 55 yes 100.0 60.8 0.490 0.807 0.316 8 8 no 0.079 0 0
1 38 TRP QB 42 no 100.0 93.8 1.667 1.776 0.109 10 6 no 0.020 0 0
1 39 MET QB 27 no 100.0 75.6 2.907 3.846 0.940 12 3 no 0.087 0 0
1 39 MET QG 49 no 100.0 100.0 1.540 1.540 0.000 8 0 no 0.044 0 0
1 40 TRP QB 21 yes 100.0 100.0 0.787 0.787 0.000 13 5 no 0.050 0 0
1 41 VAL QG 5 yes 100.0 100.0 11.701 11.701 0.000 26 6 no 0.000 0 0
1 43 ASN QB 15 no 100.0 99.8 4.205 4.214 0.009 16 2 no 0.140 0 0
1 43 ASN QD 13 no 100.0 88.9 0.385 0.434 0.048 17 7 no 0.634 0 2
1 44 LEU QB 74 yes 100.0 99.6 0.183 0.184 0.001 4 0 no 0.071 0 0
1 44 LEU QD 58 yes 100.0 99.7 2.282 2.288 0.006 7 0 no 0.095 0 0
1 45 ARG QB 36 no 70.0 65.2 0.472 0.725 0.252 10 1 yes 1.571 4 20
1 45 ARG QD 68 yes 75.0 6.7 0.215 3.195 2.981 6 3 no 0.711 0 2
1 47 ASP QB 57 no 95.0 72.5 0.097 0.133 0.037 7 0 no 0.524 0 2
1 48 GLU QB 59 no 90.0 60.0 0.136 0.227 0.091 7 2 no 0.945 0 2
1 48 GLU QG 48 no 80.0 81.8 1.983 2.425 0.442 8 0 yes 1.742 3 7
1 49 GLN QB 44 no 100.0 100.0 1.757 1.757 0.000 9 2 no 0.067 0 0
1 49 GLN QE 62 yes 90.0 95.5 0.456 0.477 0.022 7 4 no 0.440 0 0
1 49 GLN QG 17 no 100.0 98.8 0.660 0.668 0.008 15 2 no 0.075 0 0
1 50 GLY QA 31 yes 100.0 99.8 0.720 0.721 0.001 11 0 no 0.086 0 0
1 51 LEU QB 11 no 100.0 100.0 1.153 1.153 0.000 17 3 no 0.072 0 0
1 51 LEU QD 2 no 85.0 91.0 14.518 15.958 1.440 33 10 yes 1.640 9 28
1 52 ILE QG 65 yes 100.0 99.5 1.599 1.608 0.009 6 1 no 0.086 0 0
1 53 VAL QG 3 yes 90.0 88.0 14.731 16.733 2.002 33 13 yes 1.605 11 25
1 54 GLU QB 33 no 100.0 89.0 4.400 4.942 0.542 11 3 no 0.101 0 0
1 54 GLU QG 19 yes 100.0 60.3 0.171 0.284 0.113 15 8 no 0.098 0 0
1 55 ASP QB 29 yes 85.0 91.6 0.108 0.118 0.010 12 5 no 0.155 0 0
1 56 LEU QB 22 yes 100.0 83.8 2.372 2.829 0.457 13 7 no 0.071 0 0
1 56 LEU QD 35 no 100.0 97.2 1.370 1.409 0.039 11 6 no 0.084 0 0
1 57 VAL QG 1 yes 100.0 99.2 19.852 20.004 0.152 33 5 no 0.108 0 0
1 58 GLU QB 69 no 100.0 100.0 1.201 1.201 0.000 5 0 no 0.000 0 0
1 58 GLU QG 32 no 100.0 99.3 1.241 1.249 0.008 11 1 no 0.105 0 0
1 59 GLU QB 71 yes 75.0 54.8 0.412 0.751 0.340 5 2 yes 1.155 5 5
1 59 GLU QG 52 no 45.0 33.3 0.013 0.040 0.027 8 2 no 0.278 0 0
1 60 VAL QG 7 no 85.0 77.3 4.595 5.941 1.346 25 6 yes 1.591 13 17
1 61 GLY QA 76 no 65.0 5.5 0.013 0.232 0.219 4 2 no 0.178 0 0
1 62 ARG QB 56 no 65.0 41.9 0.512 1.221 0.709 7 0 yes 1.357 14 23
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 2:23:54 AM GMT (wattos1)