NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635777 |
6g5r   |
34255 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g5r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 43
_Stereo_assign_list.Swap_percentage 46.2
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 64.342
_Stereo_assign_list.Total_e_high_states 586.319
_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 24 MET QG 80 yes 100.0 100.0 0.236 0.236 0.000 2 0 no 0.009 0 0
1 25 VAL QG 68 no 85.0 97.3 5.024 5.166 0.142 3 0 no 0.857 0 5
1 27 LEU QB 92 yes 100.0 98.9 0.249 0.252 0.003 1 0 no 0.172 0 0
1 27 LEU QD 59 no 55.0 51.0 3.887 7.614 3.727 4 0 yes 3.322 19 25
1 28 GLU QB 91 no 60.0 76.3 0.108 0.142 0.034 1 0 no 0.641 0 6
1 31 MET QB 14 no 75.0 32.3 1.228 3.805 2.577 20 8 yes 2.515 10 10
1 31 MET QG 4 yes 100.0 81.2 6.228 7.671 1.443 27 11 no 0.459 0 0
1 33 ILE QG 13 yes 90.0 32.5 1.115 3.435 2.320 20 8 no 0.372 0 0
1 35 LYS QB 58 no 40.0 46.8 0.292 0.624 0.332 4 0 yes 1.455 6 8
1 36 ASN QB 90 no 55.0 100.0 0.269 0.269 0.000 1 0 no 0.000 0 0
1 37 GLU QB 17 no 100.0 87.4 5.424 6.206 0.782 19 3 no 0.260 0 0
1 38 MET QB 82 yes 85.0 79.3 0.505 0.637 0.132 2 1 no 0.712 0 6
1 39 VAL QG 48 no 100.0 89.7 17.443 19.440 1.997 6 3 no 0.227 0 0
1 40 LYS QB 73 yes 100.0 97.0 4.829 4.975 0.147 3 1 no 0.416 0 0
1 40 LYS QD 22 yes 100.0 72.0 4.561 6.336 1.775 18 5 yes 1.344 1 2
1 40 LYS QE 57 no 75.0 68.2 0.619 0.908 0.289 4 0 yes 1.179 1 9
1 40 LYS QG 43 yes 95.0 90.6 10.913 12.041 1.128 8 2 yes 2.350 4 5
1 41 LEU QB 21 no 100.0 82.2 3.426 4.167 0.741 18 5 no 0.452 0 0
1 41 LEU QD 20 no 100.0 98.7 55.075 55.784 0.709 18 5 yes 1.250 1 7
1 42 LEU QB 62 yes 100.0 100.0 2.441 2.441 0.000 4 1 no 0.001 0 0
1 42 LEU QD 2 no 100.0 87.0 14.607 16.797 2.191 36 9 yes 1.473 8 28
1 43 GLU QB 25 no 100.0 95.1 2.423 2.548 0.125 16 5 no 0.308 0 0
1 43 GLU QG 7 no 60.0 54.3 3.269 6.022 2.753 21 8 yes 1.210 17 32
1 47 TYR QB 52 yes 100.0 99.9 4.869 4.873 0.004 5 0 no 0.128 0 0
1 48 ARG QB 61 no 100.0 100.0 1.828 1.828 0.000 4 1 no 0.018 0 0
1 48 ARG QD 53 yes 100.0 98.7 5.753 5.827 0.074 5 1 no 0.313 0 0
1 48 ARG QG 51 no 100.0 98.4 6.209 6.312 0.104 5 0 no 0.294 0 0
1 49 GLN QG 40 no 60.0 63.1 0.156 0.247 0.091 8 0 no 0.601 0 1
1 50 VAL QG 3 no 100.0 98.6 51.253 51.965 0.712 32 5 yes 1.072 1 2
1 51 SER QB 72 yes 95.0 88.7 2.392 2.697 0.305 3 1 yes 1.732 2 3
1 52 LYS QB 74 no 100.0 91.6 4.194 4.576 0.382 3 2 no 0.149 0 0
1 52 LYS QE 84 yes 100.0 94.9 0.358 0.377 0.019 2 2 no 0.149 0 0
1 52 LYS QG 42 yes 100.0 98.4 6.456 6.561 0.105 8 2 no 0.749 0 1
1 53 MET QB 16 no 95.0 90.9 3.158 3.474 0.315 19 3 yes 1.037 1 5
1 53 MET QG 71 no 60.0 26.1 0.249 0.952 0.703 3 1 yes 1.317 10 15
1 55 ARG QB 81 yes 75.0 48.0 1.073 2.236 1.163 2 1 yes 1.346 5 5
1 55 ARG QD 70 yes 75.0 45.4 2.282 5.027 2.745 3 1 yes 2.233 10 10
1 55 ARG QG 50 no 75.0 52.3 2.794 5.344 2.551 5 0 yes 1.843 20 25
1 56 PRO QB 89 yes 85.0 88.4 0.146 0.165 0.019 1 0 no 0.315 0 0
1 57 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 58 GLU QB 31 yes 100.0 99.6 6.379 6.408 0.029 12 2 no 0.278 0 0
1 59 PHE QB 26 no 60.0 8.9 0.277 3.109 2.831 15 2 no 0.875 0 1
1 61 VAL QG 56 no 70.0 54.1 1.507 2.785 1.278 4 0 yes 1.737 12 12
1 64 ASN QB 35 yes 100.0 90.0 1.932 2.146 0.214 10 0 no 0.723 0 1
1 65 SER QB 44 no 65.0 48.9 0.164 0.335 0.171 7 0 no 0.851 0 3
1 67 GLU QB 30 yes 100.0 95.0 4.284 4.511 0.227 12 2 no 0.961 0 2
1 67 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 MET QB 67 no 60.0 3.4 0.013 0.393 0.380 3 0 yes 0.800 0 14
1 68 MET QG 87 no 45.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 70 ARG QB 60 yes 85.0 81.1 0.352 0.434 0.082 4 1 no 0.971 0 2
1 72 PRO QB 39 yes 100.0 56.3 1.765 3.136 1.370 9 3 no 0.272 0 0
1 73 PHE QB 79 no 55.0 37.7 0.072 0.191 0.119 2 0 no 0.590 0 3
1 74 ASP QB 33 yes 95.0 91.9 6.531 7.104 0.573 12 4 yes 1.612 2 5
1 75 PHE QB 11 yes 100.0 97.5 3.171 3.253 0.082 20 4 no 0.299 0 0
1 76 PRO QB 28 yes 100.0 93.6 3.432 3.668 0.236 14 7 no 0.711 0 1
1 76 PRO QD 8 yes 100.0 60.9 0.303 0.498 0.195 21 9 no 0.286 0 0
1 76 PRO QG 55 yes 100.0 99.0 0.609 0.616 0.006 5 3 no 0.126 0 0
1 77 ASP QB 83 yes 95.0 92.5 1.745 1.887 0.142 2 2 no 0.744 0 2
1 78 SER QB 47 yes 95.0 85.7 14.938 17.430 2.492 6 1 yes 1.815 5 6
1 79 LYS QB 66 yes 100.0 100.0 1.713 1.713 0.000 3 0 no 0.041 0 0
1 79 LYS QE 93 yes 85.0 100.0 0.112 0.112 0.000 1 1 no 0.022 0 0
1 79 LYS QG 15 no 100.0 83.6 4.463 5.336 0.873 19 3 no 0.524 0 1
1 80 GLU QB 86 no 100.0 100.0 0.140 0.140 0.000 1 0 no 0.025 0 0
1 80 GLU QG 65 yes 100.0 99.3 4.204 4.232 0.028 3 0 no 0.222 0 0
1 81 GLY QA 32 no 60.0 32.3 0.598 1.849 1.252 12 3 yes 1.603 14 26
1 82 GLN QB 64 yes 95.0 95.4 0.635 0.666 0.030 3 0 no 0.688 0 1
1 82 GLN QG 78 no 60.0 25.8 0.412 1.595 1.184 2 0 yes 2.254 9 10
1 83 VAL QG 24 no 100.0 99.4 42.417 42.687 0.270 17 7 no 0.319 0 0
1 84 ARG QB 5 no 95.0 87.8 6.994 7.963 0.969 23 6 yes 1.965 4 6
1 84 ARG QD 77 no 55.0 99.9 0.170 0.170 0.000 2 0 no 0.042 0 0
1 84 ARG QG 18 yes 100.0 97.7 6.075 6.220 0.145 19 6 no 0.269 0 0
1 86 ARG QB 46 no 100.0 95.5 1.200 1.256 0.056 6 0 no 0.291 0 0
1 87 LEU QB 41 yes 100.0 95.4 0.188 0.197 0.009 8 2 no 0.141 0 0
1 87 LEU QD 10 no 95.0 93.5 36.166 38.689 2.523 20 2 yes 2.622 13 15
1 89 PHE QB 29 yes 85.0 68.6 1.788 2.607 0.819 13 1 yes 1.580 5 9
1 90 ASP QB 69 no 95.0 100.0 0.181 0.181 0.000 3 1 no 0.000 0 0
1 91 GLY QA 34 yes 100.0 98.4 1.719 1.746 0.027 10 0 no 0.161 0 0
1 92 ASP QB 76 yes 90.0 81.1 2.236 2.756 0.520 2 0 yes 2.013 2 4
1 93 HIS QB 23 yes 100.0 95.3 2.821 2.960 0.139 17 1 no 0.420 0 0
1 94 LEU QB 19 no 100.0 39.3 1.575 4.007 2.432 19 8 no 0.233 0 0
1 94 LEU QD 1 no 100.0 94.5 37.264 39.428 2.163 43 14 yes 1.711 2 2
1 97 ILE QG 9 yes 100.0 99.1 8.973 9.057 0.084 20 2 no 0.353 0 0
1 98 VAL QG 6 no 100.0 99.3 58.581 58.968 0.387 22 4 yes 1.091 1 5
1 99 ASN QB 38 no 90.0 93.8 1.278 1.363 0.084 9 2 no 0.960 0 1
1 100 MET QB 54 yes 100.0 97.5 3.614 3.706 0.092 5 2 no 0.386 0 0
1 100 MET QG 63 no 100.0 99.8 1.222 1.225 0.003 3 0 no 0.104 0 0
1 101 GLU QB 27 yes 100.0 96.0 3.369 3.509 0.140 14 3 no 0.330 0 0
1 101 GLU QG 12 no 75.0 4.6 0.201 4.370 4.169 20 8 no 0.313 0 0
1 102 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASN QB 37 yes 90.0 87.9 4.967 5.649 0.682 9 2 yes 1.533 4 10
1 107 GLY QA 45 no 65.0 83.5 1.564 1.873 0.310 7 1 yes 1.234 1 6
1 111 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 LEU QD 36 no 55.0 13.4 0.291 2.174 1.884 9 1 yes 1.696 23 23
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 11:21:37 AM GMT (wattos1)