NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575550 |
2m9g   |
19293 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 31.1
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 23.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 38.606
_Stereo_assign_list.Total_e_high_states 336.668
_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 8 LEU QB 62 no 100.0 97.3 0.547 0.562 0.015 19 5 no 0.191 0 0
1 8 LEU QD 20 no 100.0 99.7 9.355 9.382 0.028 38 18 no 0.205 0 0
1 10 GLY QA 58 yes 100.0 99.3 0.737 0.743 0.006 21 6 no 0.115 0 0
1 12 VAL QG 4 no 100.0 95.8 0.838 0.875 0.037 58 27 no 0.294 0 0
1 29 SER QB 88 no 65.0 51.1 0.181 0.354 0.173 11 4 yes 0.837 0 14
1 30 LYS QB 114 no 100.0 97.2 0.052 0.054 0.002 7 4 no 0.212 0 0
1 30 LYS QD 104 yes 85.0 90.2 0.632 0.700 0.069 9 7 no 0.824 0 2
1 30 LYS QE 108 no 35.0 10.7 0.062 0.580 0.518 8 4 no 0.848 0 9
1 30 LYS QG 66 yes 100.0 93.5 3.039 3.252 0.213 17 10 no 0.394 0 0
1 31 GLY QA 74 no 100.0 99.4 1.932 1.943 0.012 14 7 no 0.259 0 0
1 32 GLU QB 40 no 75.0 65.6 1.509 2.299 0.790 26 16 yes 1.381 4 10
1 33 LEU QB 38 no 100.0 94.5 5.419 5.736 0.317 26 14 no 0.793 0 5
1 33 LEU QD 72 no 100.0 99.7 7.569 7.589 0.019 15 11 no 0.191 0 0
1 35 GLN QB 46 no 40.0 69.4 1.358 1.957 0.599 25 15 yes 1.198 2 13
1 35 GLN QG 94 no 55.0 62.1 0.231 0.371 0.141 11 6 yes 1.329 4 4
1 36 LEU QB 102 yes 95.0 94.0 0.209 0.222 0.013 10 8 no 0.087 0 0
1 36 LEU QD 42 no 100.0 99.7 11.341 11.377 0.036 25 9 no 0.591 0 1
1 37 LEU QB 18 no 100.0 96.9 0.757 0.781 0.024 39 25 no 0.160 0 0
1 37 LEU QD 8 no 100.0 97.6 9.592 9.831 0.239 46 24 no 0.500 0 0
1 39 LYS QB 32 yes 95.0 88.7 0.598 0.675 0.076 27 14 no 0.837 0 1
1 39 LYS QE 116 no 15.0 88.8 0.003 0.003 0.000 7 6 no 0.064 0 0
1 39 LYS QG 82 no 100.0 99.2 1.123 1.132 0.009 12 8 no 0.113 0 0
1 40 GLU QB 36 yes 90.0 97.9 8.488 8.667 0.180 26 11 no 0.878 0 5
1 41 LEU QB 70 yes 100.0 99.7 1.287 1.291 0.004 16 10 no 0.127 0 0
1 43 ASN QB 92 no 95.0 95.6 0.108 0.113 0.005 11 5 no 0.105 0 0
1 45 ILE QG 50 yes 100.0 83.0 6.078 7.321 1.243 22 6 no 0.127 0 0
1 46 LYS QB 28 yes 100.0 96.9 3.072 3.170 0.098 30 18 no 0.355 0 0
1 46 LYS QD 122 no 100.0 100.0 0.017 0.017 0.000 3 3 no 0.000 0 0
1 46 LYS QG 100 yes 100.0 96.1 1.574 1.639 0.064 10 5 no 0.260 0 0
1 47 ASN QB 24 yes 95.0 84.6 8.340 9.856 1.516 31 15 yes 1.243 1 5
1 48 ILE QG 6 no 100.0 97.0 1.941 2.000 0.060 50 30 no 0.216 0 0
1 50 ASP QB 12 no 100.0 89.8 2.011 2.240 0.229 43 22 no 0.772 0 2
1 53 VAL QG 2 no 100.0 96.3 8.909 9.253 0.344 91 49 no 0.355 0 0
1 54 ILE QG 76 no 95.0 69.5 0.105 0.152 0.046 14 8 no 0.355 0 0
1 55 ASP QB 60 no 65.0 64.4 1.501 2.331 0.830 21 14 yes 2.529 14 38
1 56 GLU QB 52 yes 100.0 99.1 7.099 7.167 0.068 22 8 no 0.349 0 0
1 56 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 58 PHE QB 22 no 50.0 10.8 0.058 0.538 0.480 32 17 no 0.969 0 11
1 59 GLN QG 78 no 75.0 14.1 0.248 1.760 1.513 14 10 yes 1.088 1 12
1 61 LEU QB 10 no 100.0 95.0 6.046 6.364 0.318 45 15 no 0.609 0 3
1 61 LEU QD 26 no 100.0 99.6 8.582 8.615 0.033 31 19 no 0.205 0 0
1 62 ASP QB 57 yes 100.0 52.3 1.629 3.117 1.487 21 6 no 0.253 0 0
1 64 ASN QB 68 no 85.0 63.1 0.182 0.289 0.107 16 5 no 0.057 0 0
1 65 GLN QB 112 no 100.0 95.6 0.021 0.022 0.001 7 3 no 0.194 0 0
1 66 ASP QB 80 no 55.0 36.6 0.017 0.046 0.029 13 7 no 0.361 0 0
1 68 GLN QG 87 yes 90.0 58.4 0.109 0.187 0.078 11 4 no 0.837 0 3
1 70 ASP QB 98 yes 95.0 83.2 1.834 2.204 0.369 10 4 no 0.479 0 0
1 71 PHE QB 91 yes 100.0 95.7 1.178 1.231 0.053 11 5 no 0.575 0 1
1 72 GLN QB 111 no 100.0 95.4 3.466 3.633 0.167 7 3 no 0.058 0 0
1 74 PHE QB 118 yes 75.0 83.8 0.331 0.395 0.064 6 3 no 0.479 0 0
1 75 ILE QG 34 no 90.0 93.0 3.327 3.578 0.251 26 2 yes 1.056 1 6
1 76 SER QB 30 no 50.0 50.2 0.390 0.777 0.387 27 9 yes 0.773 0 10
1 78 VAL QG 16 no 100.0 69.0 4.191 6.077 1.886 40 18 no 0.253 0 0
1 82 LEU QD 45 no 100.0 99.5 3.206 3.221 0.015 25 15 no 0.188 0 0
1 83 LYS QB 64 no 100.0 97.3 2.355 2.420 0.065 17 7 no 0.299 0 0
1 83 LYS QE 84 no 65.0 40.3 0.507 1.258 0.751 12 9 yes 1.452 8 10
1 86 HIS QB 56 no 50.0 40.2 0.914 2.273 1.359 21 6 yes 1.570 13 21
1 88 HIS QB 120 no 85.0 33.1 0.007 0.021 0.014 5 3 no 0.404 0 0
1 90 HIS QB 96 no 40.0 10.6 0.067 0.632 0.565 10 3 yes 1.344 6 9
1 91 LYS QB 48 yes 90.0 64.5 0.578 0.895 0.318 25 16 yes 1.049 1 2
1 91 LYS QD 14 yes 85.0 69.2 2.189 3.164 0.975 43 27 yes 1.555 8 14
2 8 LEU QB 61 no 100.0 97.3 0.548 0.563 0.015 19 5 no 0.192 0 0
2 8 LEU QD 19 no 100.0 99.7 9.351 9.379 0.029 38 18 no 0.207 0 0
2 10 GLY QA 55 yes 100.0 99.3 0.739 0.744 0.006 21 6 no 0.112 0 0
2 12 VAL QG 3 no 100.0 95.8 0.841 0.878 0.037 58 27 no 0.296 0 0
2 29 SER QB 86 no 65.0 51.1 0.181 0.353 0.173 11 4 yes 0.838 0 14
2 30 LYS QB 113 no 100.0 97.2 0.052 0.054 0.002 7 4 no 0.211 0 0
2 30 LYS QD 103 yes 85.0 90.2 0.631 0.700 0.068 9 7 no 0.823 0 2
2 30 LYS QE 107 no 35.0 11.3 0.066 0.581 0.516 8 4 no 0.843 0 9
2 30 LYS QG 65 yes 100.0 93.4 3.038 3.252 0.214 17 10 no 0.395 0 0
2 31 GLY QA 73 no 100.0 99.4 1.931 1.943 0.012 14 7 no 0.260 0 0
2 32 GLU QB 39 no 75.0 65.7 1.511 2.299 0.788 26 16 yes 1.380 4 10
2 33 LEU QB 37 no 100.0 94.5 5.419 5.737 0.318 26 14 no 0.793 0 5
2 33 LEU QD 71 no 100.0 99.7 7.568 7.587 0.019 15 11 no 0.192 0 0
2 35 GLN QB 44 no 40.0 69.4 1.359 1.958 0.599 25 15 yes 1.199 2 13
2 35 GLN QG 93 no 55.0 62.3 0.232 0.373 0.140 11 6 yes 1.328 4 4
2 36 LEU QB 101 yes 95.0 94.1 0.209 0.222 0.013 10 8 no 0.085 0 0
2 36 LEU QD 41 no 100.0 99.7 11.340 11.377 0.036 25 9 no 0.593 0 1
2 37 LEU QB 17 no 100.0 97.0 0.756 0.780 0.024 39 25 no 0.156 0 0
2 37 LEU QD 7 no 100.0 97.6 9.586 9.825 0.239 46 24 no 0.498 0 0
2 39 LYS QB 31 yes 95.0 88.7 0.598 0.674 0.076 27 14 no 0.838 0 1
2 39 LYS QE 115 no 15.0 89.9 0.003 0.003 0.000 7 6 no 0.059 0 0
2 39 LYS QG 81 no 100.0 99.2 1.124 1.133 0.009 12 8 no 0.113 0 0
2 40 GLU QB 35 yes 90.0 97.9 8.480 8.660 0.179 26 11 no 0.879 0 5
2 41 LEU QB 69 yes 100.0 99.7 1.285 1.289 0.004 16 10 no 0.126 0 0
2 43 ASN QB 90 no 95.0 95.5 0.108 0.113 0.005 11 5 no 0.102 0 0
2 45 ILE QG 49 yes 100.0 83.0 6.077 7.318 1.241 22 6 no 0.126 0 0
2 46 LYS QB 27 yes 100.0 96.9 3.074 3.172 0.098 30 18 no 0.354 0 0
2 46 LYS QD 121 no 100.0 100.0 0.017 0.017 0.000 3 3 no 0.000 0 0
2 46 LYS QG 99 yes 100.0 96.1 1.576 1.641 0.064 10 5 no 0.261 0 0
2 47 ASN QB 23 yes 95.0 84.6 8.336 9.855 1.519 31 15 yes 1.253 1 5
2 48 ILE QG 5 no 100.0 97.0 1.935 1.994 0.060 50 30 no 0.218 0 0
2 50 ASP QB 11 no 100.0 89.8 2.008 2.237 0.229 43 22 no 0.771 0 2
2 53 VAL QG 1 no 100.0 96.3 8.905 9.249 0.344 91 49 no 0.354 0 0
2 54 ILE QG 75 no 95.0 69.6 0.106 0.152 0.046 14 8 no 0.354 0 0
2 55 ASP QB 59 no 65.0 64.2 1.494 2.328 0.834 21 14 yes 2.531 14 38
2 56 GLU QB 51 yes 100.0 99.1 7.106 7.174 0.068 22 8 no 0.348 0 0
2 56 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
2 58 PHE QB 21 no 50.0 11.2 0.060 0.538 0.478 32 17 no 0.968 0 10
2 59 GLN QG 77 no 75.0 13.8 0.241 1.751 1.510 14 10 yes 1.089 1 11
2 61 LEU QB 9 no 100.0 95.0 6.046 6.364 0.318 45 15 no 0.610 0 3
2 61 LEU QD 25 no 100.0 99.6 8.575 8.608 0.033 31 19 no 0.207 0 0
2 62 ASP QB 54 yes 100.0 52.3 1.630 3.118 1.488 21 6 no 0.255 0 0
2 64 ASN QB 67 no 85.0 63.3 0.184 0.290 0.107 16 5 no 0.055 0 0
2 65 GLN QB 110 no 100.0 95.4 0.022 0.023 0.001 7 3 no 0.194 0 0
2 66 ASP QB 79 no 55.0 36.7 0.017 0.045 0.029 13 7 no 0.356 0 0
2 68 GLN QG 85 yes 90.0 58.4 0.109 0.187 0.078 11 4 no 0.838 0 3
2 70 ASP QB 97 yes 95.0 83.2 1.834 2.204 0.370 10 4 no 0.484 0 0
2 71 PHE QB 89 yes 100.0 95.7 1.178 1.231 0.052 11 5 no 0.553 0 1
2 72 GLN QB 109 no 100.0 95.4 3.454 3.621 0.167 7 3 no 0.059 0 0
2 74 PHE QB 117 yes 75.0 83.7 0.331 0.396 0.065 6 3 no 0.484 0 0
2 75 ILE QG 33 no 90.0 93.0 3.331 3.582 0.251 26 2 yes 1.054 1 6
2 76 SER QB 29 no 50.0 50.4 0.392 0.778 0.386 27 9 yes 0.773 0 10
2 78 VAL QG 15 no 100.0 69.0 4.195 6.083 1.888 40 18 no 0.255 0 0
2 82 LEU QD 43 no 100.0 99.5 3.211 3.227 0.015 25 15 no 0.185 0 0
2 83 LYS QB 63 no 100.0 97.3 2.354 2.419 0.065 17 7 no 0.289 0 0
2 83 LYS QE 83 no 65.0 40.4 0.508 1.257 0.749 12 9 yes 1.451 8 10
2 86 HIS QB 53 no 50.0 40.0 0.904 2.259 1.355 21 6 yes 1.577 13 21
2 88 HIS QB 119 no 85.0 33.9 0.007 0.021 0.014 5 3 no 0.400 0 0
2 90 HIS QB 95 no 40.0 10.8 0.068 0.632 0.564 10 3 yes 1.342 6 9
2 91 LYS QB 47 yes 90.0 64.6 0.579 0.896 0.317 25 16 yes 1.046 1 2
2 91 LYS QD 13 yes 85.0 69.3 2.196 3.170 0.974 43 27 yes 1.556 8 14
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 9:09:09 AM GMT (wattos1)