NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644542 |
6qeu   |
34350 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qeu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 43.3
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 24.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 28.291
_Stereo_assign_list.Total_e_high_states 186.051
_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 LEU QB 77 no 30.0 68.5 0.702 1.026 0.323 7 2 yes 1.390 3 13
1 1 LEU QD 60 no 70.0 58.0 2.292 3.951 1.659 9 3 yes 1.765 3 15
1 2 PRO QB 54 yes 100.0 52.3 1.218 2.329 1.111 10 4 no 0.243 0 0
1 2 PRO QD 15 yes 100.0 88.3 1.399 1.584 0.185 20 9 no 0.785 0 3
1 2 PRO QG 62 yes 90.0 98.4 0.457 0.464 0.007 9 4 no 0.259 0 0
1 3 ARG QB 24 yes 100.0 99.7 0.180 0.180 0.001 14 0 no 0.068 0 0
1 3 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 ASP QB 70 yes 100.0 99.3 0.442 0.445 0.003 8 2 no 0.000 0 0
1 7 ARG QG 43 yes 100.0 99.8 2.152 2.157 0.005 11 1 no 0.106 0 0
1 8 CYS QB 11 yes 90.0 57.3 1.831 3.194 1.363 21 6 yes 1.778 4 4
1 9 VAL QG 12 no 70.0 52.4 3.846 7.338 3.491 20 2 yes 1.920 12 12
1 10 GLY QA 91 yes 100.0 100.0 1.631 1.631 0.000 3 0 no 0.000 0 0
1 11 TYR QB 17 yes 100.0 99.0 0.799 0.808 0.008 15 1 no 0.118 0 0
1 12 HIS QB 85 yes 100.0 99.8 1.284 1.286 0.002 5 2 no 0.084 0 0
1 13 GLY QA 28 yes 100.0 98.4 0.746 0.758 0.012 14 5 no 0.148 0 0
1 15 CYS QB 27 yes 90.0 78.2 0.801 1.024 0.224 14 5 no 0.248 0 0
1 16 ILE QG 2 yes 100.0 99.5 1.930 1.941 0.011 23 2 no 0.145 0 0
1 17 ARG QB 65 no 90.0 93.8 0.233 0.249 0.016 8 0 no 0.358 0 0
1 18 SER QB 58 no 70.0 77.5 0.252 0.326 0.073 9 2 no 0.492 0 0
1 19 LYS QB 44 yes 100.0 100.0 0.493 0.493 0.000 11 3 no 0.000 0 0
1 19 LYS QG 52 no 70.0 3.4 0.005 0.158 0.152 10 2 no 0.487 0 0
1 20 VAL QG 36 no 100.0 99.9 11.193 11.210 0.016 12 2 no 0.228 0 0
1 22 PRO QB 37 yes 100.0 100.0 2.138 2.138 0.000 12 5 no 0.001 0 0
1 22 PRO QD 6 yes 100.0 99.6 2.086 2.095 0.009 22 9 no 0.034 0 0
1 22 PRO QG 46 yes 100.0 100.0 1.470 1.470 0.000 11 4 no 0.000 0 0
1 24 PRO QB 61 no 100.0 97.1 0.977 1.007 0.029 9 4 no 0.314 0 0
1 24 PRO QD 40 no 100.0 99.2 2.458 2.478 0.020 12 9 no 0.177 0 0
1 24 PRO QG 59 no 100.0 99.8 1.091 1.093 0.002 9 3 no 0.064 0 0
1 25 PHE QB 5 yes 100.0 99.8 8.919 8.937 0.018 22 8 no 0.177 0 0
1 28 PHE QB 10 yes 100.0 97.2 1.546 1.591 0.045 21 6 no 0.256 0 0
1 29 GLY QA 30 no 100.0 99.6 2.065 2.072 0.008 13 4 no 0.113 0 0
1 32 SER QB 35 yes 90.0 79.3 0.747 0.942 0.195 12 2 yes 1.152 1 1
1 33 TRP QB 75 no 100.0 100.0 1.140 1.140 0.000 7 1 no 0.027 0 0
1 34 ARG QB 22 yes 100.0 99.9 0.363 0.363 0.001 15 5 no 0.052 0 0
1 34 ARG QG 21 yes 100.0 90.4 0.298 0.330 0.032 15 4 no 0.178 0 0
1 35 GLN QB 33 no 60.0 2.5 0.005 0.186 0.181 13 7 yes 0.565 0 5
1 35 GLN QE 83 no 40.0 99.4 0.006 0.006 0.000 6 6 no 0.018 0 0
1 35 GLN QG 32 yes 90.0 98.5 0.973 0.988 0.015 13 7 no 0.199 0 0
1 36 LYS QB 25 no 100.0 96.6 4.279 4.429 0.150 14 4 no 0.153 0 0
1 36 LYS QE 45 no 70.0 79.5 2.743 3.449 0.706 11 4 yes 1.819 9 18
1 38 CYS QB 3 no 100.0 98.7 0.351 0.356 0.005 22 4 no 0.116 0 0
1 39 CYS QB 9 no 100.0 99.4 5.674 5.710 0.036 21 5 no 0.075 0 0
1 40 VAL QG 1 no 100.0 92.2 24.607 26.687 2.080 30 10 no 0.843 0 3
1 41 ASP QB 42 no 60.0 50.2 0.316 0.629 0.313 11 1 no 0.759 0 4
1 44 SER QB 80 no 60.0 80.5 0.525 0.653 0.127 6 0 no 0.825 0 1
1 45 ASP QB 88 no 70.0 48.6 0.019 0.039 0.020 4 1 no 0.326 0 0
1 46 PHE QB 26 no 60.0 33.4 0.226 0.674 0.449 14 5 yes 1.176 1 4
1 47 HIS QB 93 no 40.0 36.4 0.133 0.365 0.232 3 1 no 0.000 0 0
1 49 CYS QB 48 yes 80.0 83.9 1.232 1.468 0.236 11 6 no 0.988 0 3
1 50 GLN QB 47 no 70.0 40.6 0.061 0.149 0.089 11 6 no 0.405 0 0
1 50 GLN QE 64 no 80.0 57.8 0.827 1.430 0.603 9 6 yes 1.327 3 4
1 50 GLN QG 31 yes 100.0 100.0 0.141 0.141 0.000 13 6 no 0.022 0 0
1 51 ASP QB 81 yes 90.0 77.0 4.316 5.604 1.288 6 2 no 0.087 0 0
1 52 LYS QB 23 yes 90.0 92.5 0.198 0.214 0.016 15 10 no 0.285 0 0
1 52 LYS QD 90 no 70.0 46.1 0.003 0.006 0.003 4 4 no 0.157 0 0
1 52 LYS QE 63 no 60.0 38.1 0.413 1.082 0.670 9 5 yes 1.511 4 4
1 52 LYS QG 34 no 50.0 81.4 0.516 0.635 0.118 13 8 yes 1.656 2 3
1 53 GLY QA 89 no 100.0 99.8 1.215 1.217 0.002 4 2 no 0.093 0 0
1 54 GLY QA 38 yes 100.0 67.3 3.241 4.818 1.577 12 7 no 0.988 0 2
1 55 HIS QB 72 yes 100.0 75.2 0.476 0.633 0.157 8 3 no 0.068 0 0
1 56 CYS QB 50 no 100.0 99.9 0.728 0.728 0.001 10 0 no 0.039 0 0
1 58 SER QB 14 no 80.0 83.3 0.958 1.149 0.192 20 3 no 0.953 0 2
1 59 PRO QB 95 no 100.0 99.7 0.002 0.002 0.000 2 1 no 0.000 0 0
1 59 PRO QD 19 yes 100.0 99.7 1.490 1.495 0.005 15 2 no 0.086 0 0
1 60 LYS QB 74 no 60.0 46.7 0.129 0.277 0.148 7 1 yes 0.670 0 6
1 61 ILE QG 16 no 100.0 91.8 0.272 0.297 0.024 18 2 no 0.188 0 0
1 62 ARG QG 56 no 60.0 90.9 1.384 1.523 0.139 9 0 yes 1.242 9 12
1 63 CYS QB 41 yes 100.0 52.0 1.158 2.226 1.068 11 1 no 0.330 0 0
1 64 LEU QB 69 yes 100.0 98.8 1.450 1.468 0.018 8 2 no 0.310 0 0
1 64 LEU QD 67 no 40.0 38.8 0.191 0.491 0.300 8 1 yes 1.062 2 2
1 65 GLU QG 79 no 50.0 77.9 0.886 1.137 0.251 6 0 yes 1.735 4 4
1 66 GLU QB 76 no 90.0 99.7 0.283 0.284 0.001 7 2 no 0.087 0 0
1 66 GLU QG 51 no 60.0 55.9 0.851 1.523 0.672 10 2 yes 1.041 1 4
1 67 GLN QB 66 yes 100.0 99.6 1.451 1.457 0.006 8 1 no 0.110 0 0
1 67 GLN QE 7 yes 80.0 47.8 0.880 1.840 0.960 22 13 yes 1.796 2 5
1 67 GLN QG 39 no 30.0 100.0 0.018 0.018 0.000 12 8 no 0.000 0 0
1 68 LEU QD 57 no 70.0 80.8 1.543 1.910 0.367 9 1 yes 1.104 1 6
1 69 GLY QA 78 no 100.0 99.9 1.826 1.828 0.001 7 3 no 0.078 0 0
1 70 LEU QB 68 no 80.0 4.9 0.009 0.182 0.173 8 2 no 0.944 0 2
1 70 LEU QD 87 no 80.0 79.1 3.734 4.721 0.988 4 1 yes 1.747 4 5
1 71 CYS QB 53 no 100.0 98.0 0.009 0.009 0.000 10 3 no 0.157 0 0
1 72 PRO QB 73 yes 80.0 93.4 0.312 0.334 0.022 8 4 no 0.000 0 0
1 72 PRO QD 49 yes 100.0 100.0 1.983 1.983 0.000 11 7 no 0.059 0 0
1 72 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 73 LEU QB 8 no 40.0 56.3 0.328 0.583 0.255 21 4 yes 0.729 0 5
1 73 LEU QD 4 no 80.0 71.4 6.317 8.844 2.526 22 5 yes 1.915 10 10
1 74 LYS QB 94 no 70.0 44.7 0.470 1.050 0.580 2 1 yes 1.516 6 6
1 75 ARG QB 18 yes 100.0 100.0 0.193 0.193 0.000 15 2 no 0.014 0 0
1 75 ARG QG 92 no 70.0 90.0 0.009 0.010 0.001 3 1 no 0.310 0 0
1 76 TRP QB 20 yes 100.0 74.6 2.102 2.816 0.715 15 3 yes 2.037 2 2
1 78 CYS QB 29 no 100.0 99.8 1.032 1.035 0.003 13 1 no 0.137 0 0
1 79 CYS QB 13 yes 100.0 94.5 11.324 11.981 0.657 20 3 yes 1.400 4 4
1 80 LYS QB 55 yes 100.0 100.0 0.189 0.189 0.000 9 0 no 0.000 0 0
1 80 LYS QE 96 no 60.0 27.3 0.043 0.157 0.114 1 1 no 0.000 0 0
1 81 GLU QB 84 no 100.0 99.3 0.322 0.324 0.002 5 0 no 0.090 0 0
1 81 GLU QG 86 yes 100.0 98.1 0.432 0.440 0.008 4 1 no 0.186 0 0
1 82 ILE QG 71 yes 100.0 100.0 1.774 1.774 0.001 8 3 no 0.059 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 5, 2024 6:20:08 AM GMT (wattos1)