NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641813 |
6mwm   |
30531 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mwm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 40.9
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 43.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 764.663
_Stereo_assign_list.Total_e_high_states 1502.516
_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 4 GLN QE 61 yes 100.0 88.1 9.354 10.620 1.266 10 0 yes 1.188 2 38
1 4 GLN QG 57 no 60.0 17.7 1.626 9.204 7.578 12 0 yes 2.206 60 60
1 6 PRO QB 75 no 100.0 100.0 0.008 0.008 0.000 6 2 no 0.139 0 0
1 7 GLU QB 46 yes 100.0 0.4 0.194 43.477 43.284 15 2 yes 4.531 80 80
1 10 PHE QB 38 yes 100.0 41.1 3.382 8.224 4.843 18 4 yes 1.522 40 40
1 12 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QD 18 yes 100.0 32.0 14.262 44.553 30.290 26 2 yes 3.172 112 168
1 13 ASN QB 43 no 60.0 70.9 0.465 0.656 0.191 16 6 no 0.470 0 0
1 13 ASN QD 63 no 100.0 16.2 12.096 74.769 62.673 10 2 yes 4.452 108 112
1 14 VAL QG 3 no 100.0 52.6 68.541 130.229 61.688 50 12 yes 3.509 138 244
1 16 SER QB 35 no 75.0 4.1 0.067 1.621 1.554 19 0 yes 1.353 8 34
1 17 ASN QB 51 no 100.0 100.0 4.583 4.583 0.000 14 4 no 0.000 0 0
1 17 ASN QD 67 no 100.0 100.0 0.314 0.314 0.000 10 4 no 0.000 0 0
1 18 GLY QA 68 yes 100.0 100.0 1.756 1.756 0.000 10 8 no 0.000 0 0
1 19 GLY QA 20 yes 100.0 76.3 1.758 2.304 0.546 26 12 no 0.482 0 0
1 20 TYR QB 22 no 100.0 12.5 13.457 107.363 93.906 26 14 yes 4.520 194 198
1 22 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 TRP QB 21 no 100.0 99.8 0.099 0.100 0.000 26 14 no 0.179 0 0
1 24 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LEU QB 10 no 60.0 7.1 0.068 0.964 0.896 31 14 no 0.681 0 6
1 25 LEU QD 12 no 85.0 57.6 112.226 194.806 82.580 30 12 yes 3.442 264 308
1 26 VAL QG 2 no 100.0 99.8 23.061 23.099 0.039 58 14 no 0.445 0 0
1 27 SER QB 54 yes 80.0 34.7 0.873 2.518 1.645 13 2 yes 0.886 0 46
1 28 GLY QA 27 yes 95.0 41.8 2.780 6.651 3.872 23 16 yes 1.882 24 40
1 29 ASP QB 47 yes 100.0 75.8 0.557 0.735 0.178 15 6 no 0.366 0 0
1 30 LEU QB 17 yes 100.0 65.2 9.016 13.831 4.815 27 12 yes 1.086 4 4
1 30 LEU QD 6 yes 90.0 62.1 5.384 8.668 3.283 42 18 yes 1.574 16 66
1 31 ILE QG 24 no 95.0 48.7 0.048 0.098 0.050 24 6 no 0.000 0 0
1 32 VAL QG 42 yes 90.0 90.6 5.624 6.209 0.585 16 4 no 0.926 0 8
1 33 LYS QB 72 no 100.0 100.0 0.075 0.075 0.000 8 2 no 0.399 0 0
1 33 LYS QG 62 yes 80.0 38.2 0.470 1.231 0.761 10 2 yes 0.911 0 36
1 34 ASP QB 66 yes 90.0 17.5 2.157 12.309 10.152 10 4 yes 2.414 40 40
1 35 VAL QG 7 yes 100.0 97.8 43.487 44.460 0.973 38 12 no 0.399 0 0
1 36 CYS QB 15 no 90.0 23.1 0.519 2.247 1.728 29 10 yes 1.215 4 34
1 37 TYR QB 23 no 100.0 89.4 10.726 11.998 1.272 25 10 no 0.000 0 0
1 38 LYS QB 36 yes 100.0 100.0 1.141 1.141 0.000 19 2 no 0.000 0 0
1 38 LYS QD 56 no 60.0 32.5 1.524 4.697 3.172 12 0 yes 2.148 12 58
1 39 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LYS QD 52 no 45.0 5.2 0.180 3.448 3.268 14 10 no 0.445 0 0
1 39 LYS QE 53 no 45.0 22.6 0.565 2.500 1.935 14 12 no 0.739 0 6
1 40 LEU QB 37 no 55.0 92.8 0.013 0.014 0.001 19 6 no 0.000 0 0
1 40 LEU QD 50 yes 100.0 68.3 21.181 31.005 9.824 14 4 yes 2.397 40 62
1 41 LEU QB 14 no 80.0 6.5 0.449 6.885 6.437 29 10 yes 1.873 42 66
1 41 LEU QD 1 yes 100.0 64.6 74.316 115.020 40.703 60 24 yes 3.384 186 264
1 42 HIS QB 16 no 85.0 97.1 0.331 0.341 0.010 28 8 no 0.187 0 0
1 43 TRP QB 48 no 55.0 11.9 0.856 7.178 6.322 14 2 yes 1.966 64 80
1 44 SER QB 40 no 65.0 5.8 1.823 31.527 29.704 16 0 yes 4.782 130 164
1 45 GLY QA 78 no 90.0 45.5 1.318 2.898 1.580 4 4 no 0.000 0 0
1 46 GLN QB 65 no 100.0 100.0 0.277 0.277 0.000 10 4 no 0.000 0 0
1 46 GLN QE 49 no 85.0 7.3 5.588 76.765 71.177 14 4 yes 4.984 140 158
1 46 GLN QG 33 yes 95.0 97.9 0.142 0.145 0.003 20 10 no 0.127 0 0
1 48 ILE QG 26 no 100.0 39.9 1.875 4.699 2.823 24 8 yes 1.068 6 80
1 49 CYS QB 32 yes 100.0 83.1 2.098 2.526 0.428 20 4 no 0.525 0 8
1 50 TYR QB 39 no 100.0 92.6 0.843 0.910 0.068 16 0 no 0.305 0 0
1 52 ASP QB 60 yes 75.0 58.7 0.126 0.214 0.088 10 0 no 0.448 0 0
1 53 ASN QD 69 yes 100.0 72.7 5.229 7.194 1.965 8 0 yes 1.503 2 68
1 54 LYS QB 34 yes 85.0 48.9 2.462 5.031 2.568 19 0 yes 1.937 24 52
1 54 LYS QG 59 no 100.0 98.5 0.051 0.052 0.001 10 0 no 0.381 0 0
1 55 PHE QB 30 no 100.0 92.0 0.555 0.603 0.048 21 4 no 0.276 0 0
1 56 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 VAL QG 4 yes 100.0 100.0 35.093 35.100 0.008 48 12 no 0.196 0 0
1 58 VAL QG 5 yes 100.0 100.0 23.615 23.615 0.000 42 6 no 0.000 0 0
1 59 LYS QB 71 no 65.0 99.4 0.648 0.651 0.004 8 2 no 0.127 0 0
1 59 LYS QG 76 no 85.0 88.2 1.520 1.724 0.204 6 4 no 0.920 0 6
1 60 ASN QB 55 yes 75.0 50.3 5.623 11.183 5.560 12 0 yes 2.201 26 82
1 60 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 41 yes 100.0 100.0 12.694 12.694 0.000 16 2 no 0.027 0 0
1 64 LEU QB 25 yes 95.0 38.7 0.141 0.364 0.223 24 8 no 0.382 0 0
1 64 LEU QD 64 no 100.0 58.4 3.384 5.797 2.412 10 4 yes 1.333 30 40
1 65 PRO QD 74 yes 100.0 100.0 0.160 0.160 0.000 6 2 no 0.000 0 0
1 66 PHE QB 19 yes 95.0 92.4 11.090 11.999 0.909 26 4 yes 1.802 4 10
1 67 SER QB 70 no 70.0 96.2 0.622 0.646 0.024 8 2 no 0.264 0 0
1 68 ASP QB 29 no 75.0 45.6 0.531 1.163 0.632 21 2 yes 1.384 6 8
1 69 LEU QB 45 yes 100.0 39.9 38.911 97.469 58.558 15 2 yes 6.111 40 42
1 69 LEU QD 11 yes 100.0 72.6 41.075 56.563 15.488 30 10 yes 3.268 40 76
1 70 GLU QB 44 no 100.0 41.7 13.281 31.886 18.605 15 0 yes 3.173 40 40
1 70 GLU QG 85 no 20.0 100.0 0.008 0.008 0.000 2 2 no 0.000 0 0
1 72 CYS QB 8 no 100.0 90.4 16.650 18.424 1.774 34 12 yes 0.894 0 38
1 73 ARG QB 28 yes 100.0 66.5 3.346 5.028 1.682 22 8 yes 1.132 2 40
1 73 ARG QD 58 yes 80.0 86.0 0.798 0.928 0.130 12 4 no 0.728 0 2
1 73 ARG QG 31 no 100.0 0.9 0.009 1.090 1.080 20 4 no 0.306 0 0
1 75 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 9 no 100.0 31.4 23.096 73.657 50.561 32 6 yes 4.066 120 122
1 76 LEU QD 13 yes 90.0 89.6 33.339 37.218 3.880 30 14 yes 2.154 16 36
1 78 SER QB 77 no 100.0 95.2 0.107 0.113 0.005 5 0 no 0.165 0 0
1 79 ARG QB 79 no 35.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 79 ARG QG 73 yes 75.0 46.9 0.130 0.276 0.147 6 0 no 0.743 0 4
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 1:42:50 PM GMT (wattos1)