NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587215 |
2my8   |
16884 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2my8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 80
_Stereo_assign_list.Deassign_percentage 90.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 419.038
_Stereo_assign_list.Total_e_high_states 740.548
_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 5 GLN QE 72 no 80.0 34.0 1.667 4.903 3.236 6 1 yes 2.640 20 38
1 5 GLN QG 44 no 80.0 47.1 0.673 1.428 0.755 14 5 yes 1.971 5 17
1 7 GLU QB 27 no 100.0 49.8 10.846 21.792 10.946 19 14 yes 2.328 96 128
1 7 GLU QG 26 no 100.0 51.7 5.176 10.013 4.837 19 8 yes 1.972 41 61
1 8 GLY QA 47 no 100.0 87.1 1.765 2.026 0.260 13 5 yes 0.762 0 43
1 9 PRO QD 24 no 100.0 55.5 3.096 5.582 2.486 19 6 yes 1.347 16 49
1 9 PRO QG 10 no 100.0 44.9 6.453 14.386 7.932 27 11 yes 2.403 53 104
1 10 GLU QB 79 no 95.0 67.7 0.260 0.384 0.124 5 1 no 0.337 0 0
1 10 GLU QG 68 no 100.0 90.0 3.536 3.930 0.394 8 2 yes 1.431 2 11
1 11 GLY QA 54 yes 90.0 38.3 0.882 2.304 1.422 12 6 yes 2.012 37 83
1 13 ASN QB 57 no 90.0 80.3 2.108 2.627 0.518 10 1 yes 1.024 1 4
1 13 ASN QD 17 no 80.0 16.4 1.925 11.742 9.817 23 6 yes 3.000 75 110
1 14 LEU QB 46 no 100.0 48.0 3.144 6.551 3.407 13 3 yes 1.732 40 68
1 15 PHE QB 65 no 100.0 83.1 1.285 1.546 0.261 8 0 no 0.663 0 6
1 16 ILE QG 19 no 100.0 43.0 3.857 8.977 5.121 21 3 yes 2.025 21 46
1 17 TYR QB 48 yes 100.0 48.6 2.304 4.743 2.439 12 0 yes 1.620 15 59
1 18 HIS QB 23 no 100.0 67.9 11.902 17.517 5.615 20 3 yes 1.712 44 90
1 19 LEU QB 52 no 65.0 0.0 0.001 6.121 6.120 12 3 yes 1.752 53 64
1 20 PRO QG 18 no 95.0 47.9 5.730 11.972 6.242 21 2 yes 1.910 54 105
1 21 GLN QB 62 no 100.0 71.5 3.327 4.650 1.323 9 2 yes 1.055 14 22
1 21 GLN QE 58 no 100.0 20.0 1.072 5.352 4.280 10 3 yes 2.248 33 37
1 21 GLN QG 49 no 65.0 0.8 0.074 9.025 8.951 12 1 yes 2.728 40 40
1 22 GLU QB 77 no 100.0 66.3 3.224 4.860 1.637 5 0 yes 1.606 20 23
1 23 PHE QB 11 no 100.0 26.1 7.511 28.758 21.247 26 10 yes 2.759 86 129
1 24 GLY QA 45 yes 100.0 63.8 3.968 6.222 2.254 14 7 yes 1.565 32 96
1 25 ASP QB 36 no 80.0 54.0 2.793 5.177 2.383 16 3 yes 1.471 17 45
1 26 GLN QB 59 yes 85.0 59.6 2.211 3.710 1.499 10 5 yes 1.067 4 35
1 26 GLN QE 73 no 100.0 57.4 3.434 5.983 2.549 6 2 yes 2.092 26 49
1 27 ASP QB 34 no 100.0 80.2 8.023 10.005 1.982 17 6 yes 1.522 8 40
1 28 ILE QG 16 no 100.0 52.3 7.362 14.086 6.723 24 7 yes 2.012 76 91
1 29 LEU QB 12 no 100.0 46.4 3.576 7.709 4.133 25 5 yes 1.818 44 119
1 30 GLN QE 56 yes 85.0 22.6 3.495 15.478 11.983 11 4 yes 2.404 70 118
1 30 GLN QG 61 no 100.0 40.9 1.059 2.591 1.531 9 2 yes 1.514 17 37
1 32 PHE QB 25 yes 100.0 18.4 1.012 5.498 4.486 19 7 yes 2.034 71 167
1 34 PRO QG 71 no 100.0 68.3 3.560 5.212 1.652 6 1 yes 2.101 14 15
1 35 PHE QB 40 no 65.0 10.8 0.275 2.556 2.281 15 3 yes 1.893 20 41
1 36 GLY QA 38 no 85.0 26.8 0.881 3.291 2.410 16 6 yes 1.721 14 60
1 37 ASN QD 33 no 100.0 2.4 0.177 7.391 7.214 17 4 yes 2.508 83 86
1 38 VAL QG 3 no 100.0 67.9 27.807 40.962 13.155 46 8 yes 1.836 130 249
1 40 SER QB 5 no 65.0 1.2 0.217 18.326 18.109 38 10 yes 2.795 89 134
1 42 LYS QG 63 no 100.0 32.0 2.475 7.742 5.267 9 6 yes 2.421 42 74
1 43 VAL QG 4 no 100.0 76.7 38.013 49.551 11.537 43 15 yes 2.196 23 154
1 44 PHE QB 55 yes 90.0 20.6 1.453 7.066 5.613 11 1 yes 1.624 51 98
1 46 ASP QB 6 no 100.0 10.7 2.019 18.819 16.800 30 1 yes 2.975 80 114
1 48 GLN QB 50 no 100.0 17.2 0.186 1.076 0.891 12 2 yes 1.320 8 11
1 48 GLN QE 86 no 100.0 85.3 3.517 4.125 0.608 3 1 yes 1.552 5 5
1 48 GLN QG 32 no 100.0 34.9 1.723 4.937 3.215 17 3 yes 1.546 33 34
1 50 ASN QB 39 no 100.0 78.0 1.515 1.943 0.427 15 2 no 0.589 0 1
1 50 ASN QD 67 no 100.0 17.3 1.177 6.794 5.617 8 2 yes 2.740 28 40
1 51 LEU QB 37 no 100.0 56.4 8.839 15.677 6.839 16 5 yes 2.022 58 74
1 52 SER QB 42 no 60.0 12.6 0.782 6.198 5.416 15 6 yes 3.043 22 73
1 56 GLY QA 13 yes 100.0 32.6 5.515 16.903 11.388 25 8 yes 2.242 111 207
1 57 PHE QB 22 no 100.0 12.8 1.801 14.115 12.314 21 8 yes 2.384 65 92
1 58 VAL QG 1 no 100.0 60.4 31.329 51.855 20.526 58 14 yes 2.924 163 293
1 59 SER QB 8 no 95.0 25.9 2.672 10.301 7.629 29 11 yes 2.178 68 112
1 60 TYR QB 31 yes 75.0 11.0 0.534 4.854 4.320 17 1 yes 1.346 32 87
1 61 ASP QB 20 no 100.0 31.0 3.926 12.651 8.725 21 7 yes 2.244 61 109
1 62 ASN QB 29 no 100.0 65.2 3.583 5.498 1.915 18 7 yes 1.278 11 42
1 62 ASN QD 28 no 100.0 91.5 2.261 2.473 0.211 18 5 no 0.742 0 13
1 63 PRO QB 9 no 100.0 68.9 6.798 9.866 3.068 28 9 yes 1.394 8 62
1 63 PRO QD 21 yes 100.0 40.4 4.110 10.169 6.059 21 8 yes 1.603 50 136
1 65 SER QB 14 yes 80.0 9.3 0.331 3.559 3.228 25 9 yes 1.500 7 78
1 67 GLN QE 75 no 95.0 78.2 1.459 1.866 0.408 6 4 yes 1.298 4 16
1 71 GLN QE 64 no 100.0 78.4 7.593 9.690 2.097 8 0 yes 1.534 18 23
1 74 ASN QB 15 no 100.0 77.1 8.018 10.402 2.384 24 6 yes 1.540 19 60
1 74 ASN QD 51 yes 100.0 21.6 2.621 12.147 9.526 12 3 yes 2.235 60 100
1 75 GLY QA 41 no 65.0 21.8 1.325 6.080 4.755 15 4 yes 2.381 48 74
1 76 PHE QB 7 yes 95.0 12.9 2.874 22.324 19.450 29 3 yes 3.034 86 137
1 77 GLN QB 74 no 85.0 36.4 1.633 4.484 2.850 6 4 yes 2.264 11 13
1 77 GLN QE 80 no 100.0 33.9 1.509 4.456 2.947 5 4 yes 2.316 23 34
1 79 GLY QA 43 no 100.0 24.6 0.425 1.726 1.301 14 4 yes 0.967 0 24
1 80 MET QB 78 no 100.0 94.9 0.835 0.880 0.045 5 1 no 0.575 0 1
1 80 MET QG 53 no 75.0 5.2 0.154 2.943 2.789 12 5 yes 1.670 24 58
1 81 LYS QB 35 no 100.0 41.5 2.532 6.104 3.572 16 2 yes 1.599 21 29
1 81 LYS QG 70 no 80.0 44.1 0.812 1.840 1.028 7 2 yes 1.711 7 23
1 82 ARG QD 30 no 100.0 31.1 2.178 6.993 4.815 18 8 yes 2.313 32 64
1 85 VAL QG 2 no 100.0 31.1 7.768 24.978 17.210 46 7 yes 1.982 142 188
1 86 GLN QE 60 yes 75.0 27.6 0.389 1.407 1.019 10 6 yes 1.246 1 29
1 88 LYS QB 69 no 100.0 48.4 0.761 1.571 0.810 7 0 yes 1.190 4 17
1 88 LYS QD 83 no 55.0 0.1 0.002 2.232 2.230 4 0 yes 2.276 15 18
1 89 ARG QB 82 no 80.0 38.7 0.657 1.700 1.043 4 0 yes 2.235 5 18
1 91 LYS QB 76 no 55.0 12.8 0.210 1.642 1.432 5 0 yes 2.152 11 16
1 92 ASN QB 66 no 90.0 11.1 0.151 1.366 1.215 8 1 yes 2.592 7 11
1 92 ASN QD 88 no 80.0 97.6 0.757 0.776 0.019 2 1 no 0.414 0 0
1 93 ASP QB 81 no 55.0 7.0 0.025 0.361 0.336 4 0 yes 1.178 1 7
1 96 PRO QD 87 no 65.0 99.2 0.049 0.049 0.000 2 0 no 0.053 0 0
1 96 PRO QG 85 no 95.0 83.8 0.410 0.489 0.079 3 1 no 0.375 0 0
1 97 TYR QB 84 no 45.0 27.7 0.135 0.486 0.352 3 1 yes 1.385 4 6
stop_
save_
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